From e3a3d0851ec0a4803ec5d7d6fedc3469ee5ebd65 Mon Sep 17 00:00:00 2001 From: AsymmetryChou <181240085@smail.nju.edu.cn> Date: Fri, 23 Aug 2024 12:39:46 +0800 Subject: [PATCH 01/40] update get_basis --- dftio/io/siesta/siesta_parser.py | 63 +++++++++++++++++--------------- 1 file changed, 33 insertions(+), 30 deletions(-) diff --git a/dftio/io/siesta/siesta_parser.py b/dftio/io/siesta/siesta_parser.py index cacdd62..ca282cc 100644 --- a/dftio/io/siesta/siesta_parser.py +++ b/dftio/io/siesta/siesta_parser.py @@ -82,39 +82,42 @@ def get_basis(self,idx): # tshs = self.raw_datas[idx]+ "/"+system_label+".TSHS" # hamil = sisl.Hamiltonian.read(tshs) ORB_INDX = self.raw_datas[idx]+ "/"+system_label+".ORB_INDX" - ORB_INDX = sisl.get_sile(ORB_INDX ).read_basis() - na = len(ORB_INDX) - basis_siesta = {} - basis = {} - for i in range(na): - if ORB_INDX[i].tag not in basis_siesta.keys(): - basis_siesta[ORB_INDX[i].tag] = [] - for j in range(ORB_INDX[i].no): - basis_siesta[ORB_INDX[i].tag].append(ORB_INDX[i].orbitals[j].name()) + with open(ORB_INDX , 'r') as file: + lines = file.readlines() - for atom_type in basis_siesta.keys(): - split_basis = [] - for i in range(len(basis_siesta[atom_type])): - split_basis.append(list(basis_siesta[atom_type][i])[1]) - - counted_basis = Counter(split_basis) - + basis = {} + all_orb_num = lines[0].split()[0] + all_elements = [] + all_ia = [] + all_l_info = [] + + for i in range(3, 3+int(all_orb_num)): + line = lines[i].split() + all_elements.append(line[3]) + all_ia.append(int(line[1])) + all_l_info.append(line[6]) + + element_type = list(set(all_elements)) + all_ia = np.array(all_ia) + all_l_info = np.array(all_l_info) + + + for e in element_type: + first_e_ia = all_elements.index(e) + mask = all_ia == all_ia[first_e_ia] + select_l_info = Counter(all_l_info[mask]) counted_basis_list = [] - for basis_type in counted_basis.keys(): - if basis_type == 's': - counted_basis_list.append(str(int(counted_basis['s']/1))+'s') - elif basis_type == 'p': - assert abs(counted_basis['p']%3)<1e-6, "p orbital is not multiple of 3" - counted_basis_list.append(str(int(counted_basis['p']/3))+'p') - elif basis_type == 'd': - assert abs(counted_basis['d']%5)<1e-6, "d orbital is not multiple of 5" - counted_basis_list.append(str(int(counted_basis['d']/5))+'d') - elif basis_type == 'f': - assert abs(counted_basis['f']%7)<1e-6, "f orbital is not multiple of 7" - counted_basis_list.append(str(int(counted_basis['f']/7))+'f') - - basis[atom_type] = "".join(counted_basis_list) + for l in select_l_info.keys(): + if l == '0': + counted_basis_list.append(str(int(select_l_info['0']/1))+'s') + elif l == '1': + counted_basis_list.append(str(int(select_l_info['1']/3))+'p') + elif l == '2': + counted_basis_list.append(str(int(select_l_info['2']/5))+'d') + elif l == '3': + counted_basis_list.append(str(int(select_l_info['3']/7))+'f') + basis[str(e)] = "".join(counted_basis_list) return basis From ef97257bb94a698c56a796b8073f6cad553d9c61 Mon Sep 17 00:00:00 2001 From: AsymmetryChou <181240085@smail.nju.edu.cn> Date: Fri, 23 Aug 2024 13:58:55 +0800 Subject: [PATCH 02/40] update get_structure --- dftio/io/siesta/siesta_parser.py | 73 +++++++++++++++++++++++++++----- 1 file changed, 62 insertions(+), 11 deletions(-) diff --git a/dftio/io/siesta/siesta_parser.py b/dftio/io/siesta/siesta_parser.py index ca282cc..ec568f9 100644 --- a/dftio/io/siesta/siesta_parser.py +++ b/dftio/io/siesta/siesta_parser.py @@ -56,14 +56,46 @@ def find_content(self,path,str_to_find): # essential def get_structure(self,idx): path = self.raw_datas[idx] + lattice_vectors,_ = self.find_content(path= path,str_to_find='LatticeVectors') struct,_ = self.find_content(path= path,str_to_find='AtomicCoordinatesAndAtomicSpecies') - struct = sisl.get_sile(struct).read_geometry() + chemspecis,_ = self.find_content(path= path,str_to_find='ChemicalSpeciesLabel') + + with open(lattice_vectors, 'r') as file: + lines = file.readlines() + counter_start_end = [] + for i in range(len(lines)): + if 'LatticeVectors' in lines[i].split(): + counter_start_end.append(i) + lattice_vec = np.array([lines[i].split()[0:3] for i in range(counter_start_end[0]+1, counter_start_end[1])], dtype=np.float32) + + with open(struct, 'r') as file: + lines = file.readlines() + counter_start_end = [] + for i in range(len(lines)): + if 'AtomicCoordinatesAndAtomicSpecies' in lines[i].split(): + counter_start_end.append(i) + struct_xyz = np.array([lines[i].split()[0:3] for i in range(counter_start_end[0]+1, counter_start_end[1])], dtype=np.float32) + element_type = [lines[i].split()[3] for i in range(counter_start_end[0]+1, counter_start_end[1])] + + with open(chemspecis, 'r') as file: + lines = file.readlines() + counter_start_end = [] + for i in range(len(lines)): + if 'ChemicalSpeciesLabel' in lines[i].split(): + counter_start_end.append(i) + element_index = {} + for i in range(counter_start_end[0]+1, counter_start_end[1]): + element_index[int(lines[i].split()[0])] = lines[i].split()[1] + element_index_all = [element_index[int(e)] for e in element_type] + + + # struct = sisl.get_sile(struct).read_geometry() structure = { - _keys.ATOMIC_NUMBERS_KEY: np.array([struct.atoms[i].Z for i in range(struct.na)], dtype=np.int32), + _keys.ATOMIC_NUMBERS_KEY: np.array(element_index_all, dtype=np.int32), _keys.PBC_KEY: np.array([True, True, True]) # abacus does not allow non-pbc structure } - structure[_keys.POSITIONS_KEY] = struct.xyz.astype(np.float32)[np.newaxis, :, :] - structure[_keys.CELL_KEY] = struct.cell.astype(np.float32)[np.newaxis, :, :] + structure[_keys.POSITIONS_KEY] = struct_xyz.astype(np.float32)[np.newaxis, :, :] + structure[_keys.CELL_KEY] = lattice_vec.astype(np.float32)[np.newaxis, :, :] return structure @@ -130,9 +162,28 @@ def get_blocks(self, idx, hamiltonian: bool = False, overlap: bool = False, dens system_label = "siesta" hamiltonian_dict, overlap_dict, density_matrix_dict = None, None, None struct,_ = self.find_content(path= path,str_to_find='AtomicCoordinatesAndAtomicSpecies') - struct = sisl.get_sile(struct).read_geometry() - na = struct.na - element = [struct.atoms[i].Z for i in range(struct.na)] + chemspecis,_ = self.find_content(path= path,str_to_find='ChemicalSpeciesLabel') + + with open(struct, 'r') as file: + lines = file.readlines() + counter_start_end = [] + for i in range(len(lines)): + line = lines[i].split() + if 'AtomicCoordinatesAndAtomicSpecies' in line: + counter_start_end.append(i) + element_type = [lines[i].split()[3] for i in range(counter_start_end[0]+1, counter_start_end[1])] + na = len(element_type) + + with open(chemspecis, 'r') as file: + lines = file.readlines() + counter_start_end = [] + for i in range(len(lines)): + if 'ChemicalSpeciesLabel' in lines[i].split(): + counter_start_end.append(i) + element_symbol = {} + for i in range(counter_start_end[0]+1, counter_start_end[1]): + element_symbol[int(lines[i].split()[0])] = lines[i].split()[2] + element = [element_symbol[int(e)] for e in element_type] tshs = path+ "/"+system_label+".TSHS" if os.path.exists(tshs): @@ -194,9 +245,9 @@ def get_blocks(self, idx, hamiltonian: bool = False, overlap: bool = False, dens hamil_blocks = np.stack(hamil_blocks).astype(np.float32) for i in range(na): - si = ase.atom.chemical_symbols[element[i]] + si = element[i] for j in range(na): - sj = ase.atom.chemical_symbols[element[j]] + sj = element[j] keys = map(lambda x: "_".join([str(i),str(j),str(x[0].astype(np.int32)),\ str(x[1].astype(np.int32)),str(x[2].astype(np.int32))]), hamil_Rvec) i_norbs = site_norbits[i] @@ -235,9 +286,9 @@ def get_blocks(self, idx, hamiltonian: bool = False, overlap: bool = False, dens ovp_Rvec = Rvec[ovp_mask] for i in range(na): - si = ase.atom.chemical_symbols[element[i]] + si = element[i] for j in range(na): - sj = ase.atom.chemical_symbols[element[j]] + sj = element[j] keys = map(lambda x: "_".join([str(i),str(j),str(x[0].astype(np.int32)),\ str(x[1].astype(np.int32)),str(x[2].astype(np.int32))]), ovp_Rvec) i_norbs = site_norbits[i] From 36e943069afc42e5608ce265a585fe8e46f4443b Mon Sep 17 00:00:00 2001 From: AsymmetryChou <181240085@smail.nju.edu.cn> Date: Fri, 23 Aug 2024 13:59:12 +0800 Subject: [PATCH 03/40] update check_siesta.ipynb --- dftio/io/siesta/check_siesta.ipynb | 257 +++++++++++++++++++++++++++-- 1 file changed, 241 insertions(+), 16 deletions(-) diff --git a/dftio/io/siesta/check_siesta.ipynb b/dftio/io/siesta/check_siesta.ipynb index a217412..5590c06 100644 --- a/dftio/io/siesta/check_siesta.ipynb +++ b/dftio/io/siesta/check_siesta.ipynb @@ -441,17 +441,27 @@ }, { "cell_type": "code", - "execution_count": 168, + "execution_count": 5, "metadata": {}, "outputs": [ { "name": "stdout", "output_type": "stream", "text": [ - "Atoms{species: 1,\n", + "Atoms{species: 4,\n", + " Atom{H, Z: 1, mass(au): 1.00794, maxR: 3.72858,\n", + " AtomicOrbital{3sZ1, q0: 0.0, Orbital{R: 2.37706, q0: 0.0}},\n", + " AtomicOrbital{3pyZ1, q0: 0.0, Orbital{R: 3.72858, q0: 0.0}},\n", + " AtomicOrbital{3pzZ1, q0: 0.0, Orbital{R: 3.72858, q0: 0.0}},\n", + " AtomicOrbital{3pxZ1, q0: 0.0, Orbital{R: 3.72858, q0: 0.0}},\n", + " AtomicOrbital{3dxyZ1P, q0: 0.0, Orbital{R: 3.72858, q0: 0.0}},\n", + " AtomicOrbital{3dyzZ1P, q0: 0.0, Orbital{R: 3.72858, q0: 0.0}},\n", + " AtomicOrbital{3dz2Z1P, q0: 0.0, Orbital{R: 3.72858, q0: 0.0}},\n", + " AtomicOrbital{3dxzZ1P, q0: 0.0, Orbital{R: 3.72858, q0: 0.0}},\n", + " AtomicOrbital{3dx2-y2Z1P, q0: 0.0, Orbital{R: 3.72858, q0: 0.0}}\n", + " }: 444,\n", " Atom{Au, Z: 79, mass(au): 196.96657, maxR: 3.64762,\n", " AtomicOrbital{6sZ1, q0: 0.0, Orbital{R: 3.46981, q0: 0.0}},\n", - " AtomicOrbital{6sZ2, q0: 0.0, Orbital{R: 2.21249, q0: 0.0}},\n", " AtomicOrbital{6pyZ1, q0: 0.0, Orbital{R: 3.64762, q0: 0.0}},\n", " AtomicOrbital{6pzZ1, q0: 0.0, Orbital{R: 3.64762, q0: 0.0}},\n", " AtomicOrbital{6pxZ1, q0: 0.0, Orbital{R: 3.64762, q0: 0.0}},\n", @@ -459,32 +469,247 @@ " AtomicOrbital{5dyzZ1, q0: 0.0, Orbital{R: 3.30048, q0: 0.0}},\n", " AtomicOrbital{5dz2Z1, q0: 0.0, Orbital{R: 3.30048, q0: 0.0}},\n", " AtomicOrbital{5dxzZ1, q0: 0.0, Orbital{R: 3.30048, q0: 0.0}},\n", - " AtomicOrbital{5dx2-y2Z1, q0: 0.0, Orbital{R: 3.30048, q0: 0.0}},\n", - " AtomicOrbital{5dxyZ2, q0: 0.0, Orbital{R: 1.24515, q0: 0.0}},\n", - " AtomicOrbital{5dyzZ2, q0: 0.0, Orbital{R: 1.24515, q0: 0.0}},\n", - " AtomicOrbital{5dz2Z2, q0: 0.0, Orbital{R: 1.24515, q0: 0.0}},\n", - " AtomicOrbital{5dxzZ2, q0: 0.0, Orbital{R: 1.24515, q0: 0.0}},\n", - " AtomicOrbital{5dx2-y2Z2, q0: 0.0, Orbital{R: 1.24515, q0: 0.0}}\n", - " }: 4,\n", + " AtomicOrbital{5dx2-y2Z1, q0: 0.0, Orbital{R: 3.30048, q0: 0.0}}\n", + " }: 14,\n", + " Atom{H, Z: 1, mass(au): 1.00794, maxR: 1.98971,\n", + " AtomicOrbital{1sZ1, q0: 0.0, Orbital{R: 1.98971, q0: 0.0}},\n", + " AtomicOrbital{2pyZ1P, q0: 0.0, Orbital{R: 1.98971, q0: 0.0}},\n", + " AtomicOrbital{2pzZ1P, q0: 0.0, Orbital{R: 1.98971, q0: 0.0}},\n", + " AtomicOrbital{2pxZ1P, q0: 0.0, Orbital{R: 1.98971, q0: 0.0}}\n", + " }: 18,\n", + " Atom{S, Z: 16, mass(au): 32.06500, maxR: 2.92053,\n", + " AtomicOrbital{2sZ1, q0: 0.0, Orbital{R: 2.92053, q0: 0.0}},\n", + " AtomicOrbital{2pyZ1, q0: 0.0, Orbital{R: 2.39082, q0: 0.0}},\n", + " AtomicOrbital{2pzZ1, q0: 0.0, Orbital{R: 2.39082, q0: 0.0}},\n", + " AtomicOrbital{2pxZ1, q0: 0.0, Orbital{R: 2.39082, q0: 0.0}},\n", + " AtomicOrbital{3dxyZ1P, q0: 0.0, Orbital{R: 2.39082, q0: 0.0}},\n", + " AtomicOrbital{3dyzZ1P, q0: 0.0, Orbital{R: 2.39082, q0: 0.0}},\n", + " AtomicOrbital{3dz2Z1P, q0: 0.0, Orbital{R: 2.39082, q0: 0.0}},\n", + " AtomicOrbital{3dxzZ1P, q0: 0.0, Orbital{R: 2.39082, q0: 0.0}},\n", + " AtomicOrbital{3dx2-y2Z1P, q0: 0.0, Orbital{R: 2.39082, q0: 0.0}}\n", + " }: 2,\n", "}\n" ] + } + ], + "source": [ + "import sisl\n", + "basis = sisl.get_sile('/personal/DeepTB/dptb_Zjj/DFTIO/dftio/dftio/io/siesta/tran.ORB_INDX').read_basis()\n", + "basis_new = sisl.io.siesta.orbindxSileSiesta('/personal/DeepTB/dptb_Zjj/DFTIO/dftio/dftio/io/siesta/tran.ORB_INDX')\n", + "# print(basis)\n", + "# print(basis)\n", + "print(basis_new.read_basis())\n" + ] + }, + { + "cell_type": "code", + "execution_count": 47, + "metadata": {}, + "outputs": [ + { + "name": "stdout", + "output_type": "stream", + "text": [ + "{'H': '1s1p', 'Au': '1s1p1d', 'S': '1s1p1d', 'C': '1s1p1d'}\n" + ] + } + ], + "source": [ + "import numpy as np\n", + "from collections import Counter\n", + "# 指定文件路径\n", + "file_path = '/personal/DeepTB/dptb_Zjj/DFTIO/dftio/dftio/io/siesta/tran.ORB_INDX'\n", + "\n", + "# 使用with语句打开文件,确保文件在操作完成后自动关闭\n", + "with open(file_path, 'r') as file:\n", + " # 读取文件内容\n", + " lines = file.readlines()\n", + "\n", + "basis = {}\n", + "all_orb_num = lines[0].split()[0]\n", + "all_elements = []\n", + "all_ia = []\n", + "all_l_info = []\n", + "\n", + "for i in range(3, 3+int(all_orb_num)):\n", + " line = lines[i].split()\n", + " all_elements.append(line[3])\n", + " all_ia.append(int(line[1]))\n", + " all_l_info.append(line[6])\n", + "\n", + "element_type = list(set(all_elements))\n", + "all_ia = np.array(all_ia)\n", + "all_l_info = np.array(all_l_info)\n", + "\n", + "\n", + "for e in element_type:\n", + " first_e_ia = all_elements.index(e)\n", + " mask = all_ia == all_ia[first_e_ia]\n", + " select_l_info = Counter(all_l_info[mask])\n", + " counted_basis_list = []\n", + " for l in select_l_info.keys():\n", + " if l == '0':\n", + " counted_basis_list.append(str(int(select_l_info['0']/1))+'s')\n", + " elif l == '1':\n", + " counted_basis_list.append(str(int(select_l_info['1']/3))+'p')\n", + " elif l == '2':\n", + " counted_basis_list.append(str(int(select_l_info['2']/5))+'d')\n", + " elif l == '3':\n", + " counted_basis_list.append(str(int(select_l_info['3']/7))+'f')\n", + " basis[str(e)] = \"\".join(counted_basis_list)\n", + " \n", + "print(basis)" + ] + }, + { + "cell_type": "code", + "execution_count": 51, + "metadata": {}, + "outputs": [ + { + "name": "stderr", + "output_type": "stream", + "text": [ + "warn:0: SislWarning: fdfSileSiesta(tran.fdf, base=.) is trying to include file: ELEC.fdf but the file seems not to exist? Will disregard file!\n", + "warn:0: SislWarning: fdfSileSiesta(tran.fdf, base=.) is trying to include file: ELEC.fdf but the file seems not to exist? Will disregard file!\n", + "warn:0: SislWarning: fdfSileSiesta(tran.fdf, base=.) is trying to include file: ELEC.fdf but the file seems not to exist? Will disregard file!\n", + "warn:0: SislWarning: fdfSileSiesta(tran.fdf, base=.) is trying to include file: ELEC.fdf but the file seems not to exist? Will disregard file!\n", + "warn:0: SislWarning: fdfSileSiesta(tran.fdf, base=.) is trying to include file: ELEC.fdf but the file seems not to exist? Will disregard file!\n", + "info:0: SislInfo: Siesta basis information is read from /personal/DeepTB/dptb_Zjj/DFTIO/dftio/dftio/io/siesta/tran.ORB_INDX, the radial functions are not accessible.\n", + "warn:0: SislWarning: fdfSileSiesta(tran.fdf, base=.) is trying to include file: ELEC.fdf but the file seems not to exist? Will disregard file!\n", + "warn:0: SislWarning: fdfSileSiesta(tran.fdf, base=.) is trying to include file: ELEC.fdf but the file seems not to exist? Will disregard file!\n" + ] }, { "data": { "text/plain": [ - "4" + "" ] }, - "execution_count": 168, + "execution_count": 51, "metadata": {}, "output_type": "execute_result" } ], "source": [ - "basis = sisl.get_sile('/personal/DeepTB/dptb_Zjj/DFTIO/dftio/dftio/io/siesta/Au_cell.ORB_INDX').read_basis()\n", - "# print(basis)\n", - "print(basis)\n", - "len(basis)" + "struct = '/personal/DeepTB/dptb_Zjj/DFTIO/dftio/dftio/io/siesta/tran.fdf'\n", + "\n", + "struct = sisl.get_sile(struct).read_geometry()\n", + "na = struct.na\n", + "struct.atoms" + ] + }, + { + "cell_type": "code", + "execution_count": 57, + "metadata": {}, + "outputs": [ + { + "name": "stdout", + "output_type": "stream", + "text": [ + "{1: 'H', 2: 'C', 3: 'S', 4: 'Au'}\n", + "['Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'H', 'H', 'C', 'S', 'H', 'H', 'C', 'C', 'H', 'C', 'C', 'H', 'C', 'C', 'H', 'C', 'C', 'C', 'C', 'H', 'C', 'C', 'H', 'C', 'C', 'H', 'C', 'C', 'H', 'Au', 'H', 'H', 'S', 'C', 'H', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au']\n" + ] + } + ], + "source": [ + "import numpy as np\n", + "from collections import Counter\n", + "# 指定文件路径\n", + "file_path1 = '/personal/DeepTB/dptb_Zjj/DFTIO/dftio/dftio/io/siesta/tran.fdf'\n", + "file_path2 = '/personal/DeepTB/dptb_Zjj/DFTIO/dftio/dftio/io/siesta/tran.fdf'\n", + "# 使用with语句打开文件,确保文件在操作完成后自动关闭\n", + "with open(file_path1, 'r') as file:\n", + " # 读取文件内容\n", + " lines = file.readlines()\n", + "\n", + "counter_start_end = []\n", + "for i in range(len(lines)):\n", + " line = lines[i].split()\n", + " if 'AtomicCoordinatesAndAtomicSpecies' in line:\n", + " counter_start_end.append(i)\n", + "\n", + "struct_xyz = np.array([lines[i].split()[0:3] for i in range(counter_start_end[0]+1, counter_start_end[1])], dtype=np.float32) \n", + "element_type = [lines[i].split()[3] for i in range(counter_start_end[0]+1, counter_start_end[1])]\n", + "\n", + "\n", + "\n", + "with open(file_path2, 'r') as file:\n", + " # 读取文件内容\n", + " lines = file.readlines()\n", + "\n", + "counter_start_end = []\n", + "for i in range(len(lines)):\n", + " line = lines[i].split()\n", + " if 'ChemicalSpeciesLabel' in line:\n", + " counter_start_end.append(i)\n", + "element_symbol = {}\n", + "for i in range(counter_start_end[0]+1, counter_start_end[1]):\n", + " line = lines[i].split()\n", + " element_symbol[int(line[0])] = line[2]\n", + "print(element_symbol)\n", + "\n", + "element = [element_symbol[int(e)] for e in element_type]\n", + "print(element)" + ] + }, + { + "cell_type": "code", + "execution_count": 62, + "metadata": {}, + "outputs": [ + { + "name": "stderr", + "output_type": "stream", + "text": [ + "warn:0: SislWarning: fdfSileSiesta(tran.fdf, base=.) is trying to include file: ELEC.fdf but the file seems not to exist? Will disregard file!\n", + "warn:0: SislWarning: fdfSileSiesta(tran.fdf, base=.) is trying to include file: ELEC.fdf but the file seems not to exist? Will disregard file!\n", + "warn:0: SislWarning: fdfSileSiesta(tran.fdf, base=.) is trying to include file: ELEC.fdf but the file seems not to exist? Will disregard file!\n", + "warn:0: SislWarning: fdfSileSiesta(tran.fdf, base=.) is trying to include file: ELEC.fdf but the file seems not to exist? Will disregard file!\n", + "warn:0: SislWarning: fdfSileSiesta(tran.fdf, base=.) is trying to include file: ELEC.fdf but the file seems not to exist? Will disregard file!\n", + "info:0: SislInfo: Siesta basis information is read from /personal/DeepTB/dptb_Zjj/DFTIO/dftio/dftio/io/siesta/tran.ORB_INDX, the radial functions are not accessible.\n", + "warn:0: SislWarning: fdfSileSiesta(tran.fdf, base=.) is trying to include file: ELEC.fdf but the file seems not to exist? Will disregard file!\n", + "warn:0: SislWarning: fdfSileSiesta(tran.fdf, base=.) is trying to include file: ELEC.fdf but the file seems not to exist? Will disregard file!\n" + ] + }, + { + "data": { + "text/plain": [ + "array([[17.73423804, 0. , 0. ],\n", + " [ 0. , 17.73423804, 0. ],\n", + " [ 0. , 0. , 51.34007168]])" + ] + }, + "execution_count": 62, + "metadata": {}, + "output_type": "execute_result" + } + ], + "source": [ + "struct = sisl.get_sile('/personal/DeepTB/dptb_Zjj/DFTIO/dftio/dftio/io/siesta/tran.fdf').read_geometry()\n", + "struct.xyz.astype(np.float32)\n", + "struct.cell" + ] + }, + { + "cell_type": "code", + "execution_count": 61, + "metadata": {}, + "outputs": [ + { + "data": { + "text/plain": [ + "1.8024902317392844e-06" + ] + }, + "execution_count": 61, + "metadata": {}, + "output_type": "execute_result" + } + ], + "source": [ + "abs(struct_xyz-struct.xyz).max()" ] } ], From d09c3623d01c4cf5509de7dd639d13bc33d9e8b9 Mon Sep 17 00:00:00 2001 From: AsymmetryChou <181240085@smail.nju.edu.cn> Date: Fri, 23 Aug 2024 16:18:02 +0800 Subject: [PATCH 04/40] update check_siesta.ipynb --- dftio/io/siesta/check_siesta.ipynb | 149 ++++++++++++++++++++++++----- 1 file changed, 125 insertions(+), 24 deletions(-) diff --git a/dftio/io/siesta/check_siesta.ipynb b/dftio/io/siesta/check_siesta.ipynb index 5590c06..f3b26b9 100644 --- a/dftio/io/siesta/check_siesta.ipynb +++ b/dftio/io/siesta/check_siesta.ipynb @@ -2,19 +2,15 @@ "cells": [ { "cell_type": "code", - "execution_count": 7, + "execution_count": 76, "metadata": {}, "outputs": [], "source": [ "from dptb.data import build_dataset\n", "\n", "dataset = build_dataset(\n", - " root=\"/personal/DeepTB/dptb_Zjj/DFTIO/dftio/test/data/test_siesta\",\n", - " \n", - " \n", - " prefix=\"data\",\n", - " type=\"LMDBDataset\",\n", - "\n", + " root=\"/personal/DeepTB/dptb_Zjj/DFTIO/dftio/test/data/test_siesta2\",\n", + " prefix=\"Au4\",\n", " get_Hamiltonian=True,\n", " get_overlap=True,\n", " basis={\"Au\":\"2s1p2d\"}\n", @@ -23,7 +19,7 @@ }, { "cell_type": "code", - "execution_count": 4, + "execution_count": 77, "metadata": {}, "outputs": [], "source": [ @@ -32,7 +28,7 @@ }, { "cell_type": "code", - "execution_count": 7, + "execution_count": 67, "metadata": {}, "outputs": [], "source": [ @@ -46,7 +42,7 @@ }, { "cell_type": "code", - "execution_count": 8, + "execution_count": 79, "metadata": {}, "outputs": [], "source": [ @@ -88,7 +84,7 @@ }, { "cell_type": "code", - "execution_count": 9, + "execution_count": 80, "metadata": {}, "outputs": [ { @@ -97,7 +93,7 @@ "(-10.0, 10.0)" ] }, - "execution_count": 9, + "execution_count": 80, "metadata": {}, "output_type": "execute_result" }, @@ -160,7 +156,7 @@ }, { "cell_type": "code", - "execution_count": 10, + "execution_count": 81, "metadata": {}, "outputs": [ { @@ -169,7 +165,7 @@ "(-10.0, 10.0)" ] }, - "execution_count": 10, + "execution_count": 81, "metadata": {}, "output_type": "execute_result" }, @@ -194,7 +190,7 @@ }, { "cell_type": "code", - "execution_count": 12, + "execution_count": 71, "metadata": {}, "outputs": [ { @@ -203,7 +199,7 @@ "0" ] }, - "execution_count": 12, + "execution_count": 71, "metadata": {}, "output_type": "execute_result" } @@ -219,9 +215,114 @@ }, { "cell_type": "code", - "execution_count": 91, + "execution_count": 72, "metadata": {}, - "outputs": [], + "outputs": [ + { + "name": "stdout", + "output_type": "stream", + "text": [ + "0_3_-1_-1_1 0.006020448\n", + "0_0_0_-1_1 0.00023991849\n", + "0_3_0_-1_1 0.006020448\n", + "0_1_1_-1_-1 0.006020448\n", + "0_1_-1_-1_-1 0.006020448\n", + "0_2_-1_-1_-1 0.006020448\n", + "0_3_-1_-1_-1 0.006020448\n", + "0_0_0_-1_-1 0.00023991849\n", + "0_1_0_-1_-1 0.55499125\n", + "0_2_0_-1_-1 0.006020448\n", + "0_3_0_-1_-1 0.006020448\n", + "0_3_0_0_1 0.006020448\n", + "0_3_-1_0_1 0.006020448\n", + "0_0_-1_0_1 0.00023991849\n", + "0_0_1_0_1 0.00023991849\n", + "0_1_1_-1_0 0.006020448\n", + "0_0_1_-1_0 2.5029844e-05\n", + "0_3_0_-1_0 0.38995275\n", + "0_2_0_-1_0 0.006020448\n", + "0_1_0_-1_0 0.55499125\n", + "0_0_0_-1_0 0.068558276\n", + "0_3_-1_-1_0 0.38995275\n", + "0_2_-1_-1_0 0.006020448\n", + "0_1_-1_-1_0 0.006020448\n", + "0_0_-1_-1_0 2.5029844e-05\n", + "0_2_-1_0_0 0.55499125\n", + "0_1_-1_0_0 0.006020448\n", + "0_0_-1_0_0 0.068558276\n", + "0_3_-1_0_0 0.38995275\n", + "0_1_0_0_-1 0.55499125\n", + "0_2_0_0_-1 0.55499125\n", + "0_3_0_0_-1 0.006020448\n", + "0_1_1_0_-1 0.006020448\n", + "0_2_-1_0_-1 0.55499125\n", + "0_1_-1_0_-1 0.006020448\n", + "0_3_-1_0_-1 0.006020448\n", + "0_2_-1_1_-1 0.006020448\n", + "0_1_1_0_0 0.006020448\n", + "0_2_0_1_0 0.006020448\n", + "0_2_0_1_-1 0.006020448\n", + "0_2_-1_1_0 0.006020448\n", + "1_2_0_1_0 0.38995275\n", + "1_1_0_1_0 0.068558276\n", + "1_2_-1_1_0 0.38995275\n", + "1_1_-1_1_0 2.5029844e-05\n", + "1_3_-1_1_0 0.006020448\n", + "1_3_-1_-1_0 0.006020448\n", + "1_1_-1_-1_0 2.5029844e-05\n", + "1_3_0_-1_0 0.006020448\n", + "1_1_1_0_0 0.068558276\n", + "1_3_-1_0_0 0.55499125\n", + "1_2_-1_0_0 0.38995275\n", + "1_1_-1_0_1 0.00023991849\n", + "1_2_-1_0_1 0.006020448\n", + "1_3_-1_0_1 0.55499125\n", + "1_2_0_0_1 0.006020448\n", + "1_3_0_0_1 0.55499125\n", + "1_1_1_0_1 0.00023991849\n", + "1_3_0_-1_1 0.006020448\n", + "1_2_0_1_1 0.006020448\n", + "1_2_-1_1_1 0.006020448\n", + "1_3_-1_1_1 0.006020448\n", + "1_1_0_1_1 0.00023991849\n", + "1_3_0_1_1 0.006020448\n", + "1_1_0_-1_1 0.00023991849\n", + "1_3_-1_-1_1 0.006020448\n", + "1_3_0_1_0 0.006020448\n", + "1_2_-1_1_-1 0.006020448\n", + "1_2_0_1_-1 0.006020448\n", + "1_2_0_0_-1 0.006020448\n", + "1_2_-1_0_-1 0.006020448\n", + "2_3_1_-1_1 0.006020448\n", + "2_3_0_-1_1 0.55499125\n", + "2_2_0_-1_1 0.00023991849\n", + "2_3_-1_-1_1 0.006020448\n", + "2_2_0_1_1 0.00023991849\n", + "2_3_-1_0_1 0.006020448\n", + "2_2_-1_0_1 0.00023991849\n", + "2_3_0_0_1 0.55499125\n", + "2_3_1_0_1 0.006020448\n", + "2_2_1_0_1 0.00023991849\n", + "2_3_1_0_0 0.006020448\n", + "2_2_1_0_0 0.068558276\n", + "2_2_0_1_0 0.068558276\n", + "2_2_-1_1_0 2.5029844e-05\n", + "2_2_-1_-1_0 2.5029844e-05\n", + "2_3_-1_-1_0 0.006020448\n", + "2_3_1_-1_0 0.006020448\n", + "2_3_0_-1_0 0.55499125\n", + "2_3_-1_0_0 0.006020448\n", + "3_3_-1_1_0 2.5029844e-05\n", + "3_3_0_1_0 0.068558276\n", + "3_3_1_1_0 2.5029844e-05\n", + "3_3_-1_0_-1 0.00023991849\n", + "3_3_1_0_0 0.068558276\n", + "3_3_1_0_-1 0.00023991849\n", + "3_3_0_-1_-1 0.00023991849\n", + "3_3_0_1_-1 0.00023991849\n" + ] + } + ], "source": [ "import sisl\n", "\n", @@ -249,7 +350,7 @@ }, { "cell_type": "code", - "execution_count": 50, + "execution_count": 73, "metadata": {}, "outputs": [ { @@ -258,7 +359,7 @@ "60" ] }, - "execution_count": 50, + "execution_count": 73, "metadata": {}, "output_type": "execute_result" } @@ -269,7 +370,7 @@ }, { "cell_type": "code", - "execution_count": 83, + "execution_count": 74, "metadata": {}, "outputs": [ { @@ -311,19 +412,19 @@ }, { "cell_type": "code", - "execution_count": 54, + "execution_count": 75, "metadata": {}, "outputs": [ { "name": "stdout", "output_type": "stream", "text": [ - "diff: 0.0\n" + "diff: 0.005604748\n" ] }, { "data": { - "image/png": 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WVtYt+wEAkPgGBgBANxCTq+m+6+DBg/fiNACAOMUrIwCAOWIEADBHjAAA5ogRAMAcMQIAmCNGAABzxAgAYI4YAQDMESMAgDliBAAwR4wAAOaIEQDAHDECAJgjRgAAc8QIAGCOGAEAzBEjAIA5YgQAMEeMAADmiBEAwBwxAgCYI0YAAHPECABgjhgBAMwRIwCAOWIEADBHjAAA5ogRAMAcMQIAmCNGAABzxAgAYI4YAQDMESMAgDliBAAwR4wAAOaIEQDAHDECAJgjRgAAczGJ0cWLF/Xss88qKytLqampGj58uE6ePBmLUwEAEkCy1w/4zTffaPz48Zo4caL27t2r73//+zp37pz69Onj9akAAAnC8xhVVFQoNzdXW7dujezLz8/3+jQAgATi+dt07733ngoKCvT000+rb9++GjlypLZs2XLb48PhsBzHabMBAO4vnsfo888/18aNGzVo0CDt27dPL7zwgubPn6/t27e3e3x5ebkCgUBky83N9XokAEA353Nd1/XyAVNSUlRQUKCPPvoosm/+/Pmqrq7W0aNHbzk+HA4rHA5HbjuOo9zcXIWampSenu7laACAe8hxHAUyMhQKhTr8fe75K6N+/fppyJAhbfY9/PDD+uKLL9o93u/3Kz09vc0GALi/eB6j8ePH68yZM232nT17VgMGDPD6VACABOF5jBYuXKhjx45p9erVOn/+vHbu3KnNmzeruLjY61MBABKE5zEaNWqUKisrtWvXLg0bNkwrVqzQunXrNGvWLK9PBQBIEJ5fwNBVjuMoEAhwAQMAxDnTCxgAAIgWMQIAmCNGAABzxAgAYI4YAQDMESMAgDliBAAwR4wAAOaIEQDAHDECAJgjRgAAc8QIAGCOGAEAzBEjAIA5YgQAMEeMAADmiBEAwBwxAgCYI0YAAHPECABgjhgBAMwRIwCAOWIEADBHjAAA5ogRAMAcMQIAmCNGAABzxAgAYI4YAQDMESMAgDliBAAwR4wAAOaIEQDAHDECAJgjRgAAc8QIAGCOGAEAzBEjAIA5YgQAMOd5jFpaWlRWVqb8/HylpqbqwQcf1IoVK+S6rtenAgAkiGSvH7CiokIbN27U9u3bNXToUJ08eVJz5sxRIBDQ/PnzvT4dACABeB6jjz76SE8++aSmTp0qSRo4cKB27dqlEydOeH0qAECC8PxtunHjxqmqqkpnz56VJH3yySc6cuSIpkyZ0u7x4XBYjuO02QAA9xfPXxktWbJEjuNo8ODBSkpKUktLi1atWqVZs2a1e3x5ebleeeUVr8cAAMQRz18Zvf3229qxY4d27typmpoabd++XX/84x+1ffv2do9funSpQqFQZKuvr/d6JABAN+dzPb7MLTc3V0uWLFFxcXFk38qVK/X3v/9dn332WYc/7ziOAoGAQk1NSk9P93I0AMA95DiOAhkZCoVCHf4+9/yV0bVr19SjR9uHTUpKUmtrq9enAgAkCM8/M5o2bZpWrVqlvLw8DR06VB9//LHWrl2ruXPnen0qAECC8PxtuitXrqisrEyVlZVqbGxUMBjUzJkztWzZMqWkpHT487xNBwCJIZq36TyPUVcRIwBIDKafGQEAEC1iBAAwR4wAAOaIEQDAHDECAJgjRgAAc8QIAGCOGAEAzBEjAIA5YgQAMEeMAADmiBEAwBwxAgCYI0YAAHPECABgjhgBAMwRIwCAOWIEADBHjAAA5ogRAMAcMQIAmCNGAABzxAgAYI4YAQDMESMAgDliBAAwR4wAAOaIEQDAHDECAJgjRgAAc8QIAGCOGAEAzBEjAIA5YgQAMEeMAADmiBEAwBwxAgCYI0YAAHPECABgLuoYHT58WNOmTVMwGJTP59Pu3bvb3O+6rpYtW6Z+/fopNTVVhYWFOnfunFfzAgASUNQxam5u1ogRI7Rhw4Z271+zZo3Wr1+vTZs26fjx4+rdu7cmT56s69evd3lYAEBiSo72B6ZMmaIpU6a0e5/rulq3bp1+//vf68knn5Qk/e1vf1N2drZ2796tZ555pmvTAgASkqefGdXV1amhoUGFhYWRfYFAQGPGjNHRo0fb/ZlwOCzHcdpsAID7i6cxamhokCRlZ2e32Z+dnR2577vKy8sVCAQiW25urpcjAQDigPnVdEuXLlUoFIps9fX11iMBAO4xT2OUk5MjSbp8+XKb/ZcvX47c911+v1/p6eltNgDA/cXTGOXn5ysnJ0dVVVWRfY7j6Pjx4xo7dqyXpwIAJJCor6a7evWqzp8/H7ldV1en2tpaZWZmKi8vTyUlJVq5cqUGDRqk/Px8lZWVKRgMavr06V7ODQBIIFHH6OTJk5o4cWLkdmlpqSSpqKhI27Zt029+8xs1Nzfr17/+tZqamvTYY4/p/fffV69evbybGgCQUHyu67rWQ/x/juMoEAgo1NTE50cAEMccx1EgI0OhUKjD3+fmV9MBAECMAADmiBEAwBwxAgCYI0YAAHPECABgjhgBAMwRIwCAOWIEADBHjAAA5ogRAMAcMQIAmCNGAABzxAgAYI4YAQDMESMAgDliBAAwR4wAAOaIEQDAHDECAJgjRgAAc8QIAGCOGAEAzBEjAIA5YgQAMEeMAADmiBEAwBwxAgCYI0YAAHPECABgjhgBAMwRIwCAOWIEADBHjAAA5ogRAMAcMQIAmCNGAABzxAgAYC7qGB0+fFjTpk1TMBiUz+fT7t27I/fduHFDixcv1vDhw9W7d28Fg0E999xzunTpkpczAwASTNQxam5u1ogRI7Rhw4Zb7rt27ZpqampUVlammpoavfPOOzpz5oyeeOIJT4YFACQmn+u6bqd/2OdTZWWlpk+ffttjqqurNXr0aF24cEF5eXkdPqbjOAoEAgo1NSk9Pb2zowEAjDmOo0BGhkKhUIe/z5NjPUwoFJLP51NGRka794fDYYXD4chtx3FiPRIAoJuJ6QUM169f1+LFizVz5szbVrG8vFyBQCCy5ebmxnIkAEA3FLMY3bhxQzNmzJDrutq4ceNtj1u6dKlCoVBkq6+vj9VIAIBuKiZv090M0YULF/TBBx/c8b1Cv98vv98fizEAAHHC8xjdDNG5c+d04MABZWVleX0KAECCiTpGV69e1fnz5yO36+rqVFtbq8zMTPXr109PPfWUampqtGfPHrW0tKihoUGSlJmZqZSUFO8mBwAkjKgv7T548KAmTpx4y/6ioiK9/PLLys/Pb/fnDhw4oAkTJnT4+FzaDQCJIaaXdk+YMEF36lcX/toSAOA+xXfTAQDMESMAgDliBAAwR4wAAOaIEQDAHDECAJgjRgAAc8QIAGCOGAEAzBEjAIA5YgQAMEeMAADmiBEAwBwxAgCYI0YAAHPECABgjhgBAMwRIwCAOWIEADBHjAAA5ogRAMAcMQIAmCNGAABzxAgAYI4YAQDMESMAgDliBAAwR4wAAOaIEQDAHDECAJgjRgAAc8QIAGCOGAEAzBEjAIA5YgQAMEeMAADmiBEAwBwxAgCYI0YAAHNRx+jw4cOaNm2agsGgfD6fdu/efdtjn3/+efl8Pq1bt64LIwIAEl3UMWpubtaIESO0YcOGOx5XWVmpY8eOKRgMdno4AMD9ITnaH5gyZYqmTJlyx2MuXryoF198Ufv27dPUqVM7PRwA4P4QdYw60traqtmzZ2vRokUaOnRoh8eHw2GFw+HIbcdxvB4JANDNeX4BQ0VFhZKTkzV//vy7Or68vFyBQCCy5ebmej0SAKCb8zRGp06d0muvvaZt27bJ5/Pd1c8sXbpUoVAostXX13s5EgAgDngaow8//FCNjY3Ky8tTcnKykpOTdeHCBb300ksaOHBguz/j9/uVnp7eZgMA3F88/cxo9uzZKiwsbLNv8uTJmj17tubMmePlqQAACSTqGF29elXnz5+P3K6rq1Ntba0yMzOVl5enrKysNsf37NlTOTk5euihh7o+LQAgIUUdo5MnT2rixImR26WlpZKkoqIibdu2zbPBAAD3j6hjNGHCBLmue9fH//e//432FACA+wzfTQcAMEeMAADmiBEAwBwxAgCY8/y76brq5sURfEcdAMS3m7/H7+ait24XoytXrkiScvPyjCcBAHjhypUrCgQCdzzG50ZznfY90NraqkuXLiktLe2uv9/OcRzl5uaqvr4+br9OKBHWILGO7iQR1iAlxjoSYQ1S9OtwXVdXrlxRMBhUjx53/lSo270y6tGjh/r379+pn02E77ZLhDVIrKM7SYQ1SImxjkRYgxTdOjp6RXQTFzAAAMwRIwCAuYSIkd/v1/Lly+X3+61H6bREWIPEOrqTRFiDlBjrSIQ1SLFdR7e7gAEAcP9JiFdGAID4RowAAOaIEQDAHDECAJgjRgAAc8QIAGCOGAEAzBEjAIC5/wHDUeYUL1hHWgAAAABJRU5ErkJggg==", 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" ] From 8087e74213c32a5262655286c1f78a878856765c Mon Sep 17 00:00:00 2001 From: AsymmetryChou <181240085@smail.nju.edu.cn> Date: Mon, 7 Jul 2025 19:49:22 +0800 Subject: [PATCH 05/40] feat( SIESTA parser): enhance find_content method and implement get_eigenvalue for k-point extraction --- dftio/io/siesta/siesta_parser.py | 117 ++++++++++++++++++++++++++----- 1 file changed, 100 insertions(+), 17 deletions(-) diff --git a/dftio/io/siesta/siesta_parser.py b/dftio/io/siesta/siesta_parser.py index 7dac99e..8b6d526 100644 --- a/dftio/io/siesta/siesta_parser.py +++ b/dftio/io/siesta/siesta_parser.py @@ -25,29 +25,31 @@ def __init__( super(SiestaParser, self).__init__(root, prefix) - def find_content(self,path,str_to_find): - # 用于存储包含SystemLabel标签的文件及其内容 - fdf_files_with_system_label_content = {} + def find_content(self, path, str_to_find, + for_system_label=False, + for_Kpt_bands=False): + if for_system_label and for_Kpt_bands: + raise ValueError("for_system_label and for_Kpt_bands \ + cannot both be True at the same time.") file_path = None system_label_content = None - # 遍历给定路径及其子目录 - for root, dirs, files in os.walk(path): + for root, _, files in os.walk(path): for file in files: - if file.endswith('.fdf'): + if not for_Kpt_bands and not file.endswith('.fdf'): + continue + file_path = os.path.join(root, file) try: with open(file_path, 'r', encoding='utf-8') as f: content = f.read() - # 使用正则表达式匹配SystemLabel及其后面的内容 match = re.search(r'\b'+str_to_find+r'\b\s*(\S+)', content) - if match: + if match and for_system_label: system_label_content = match.group(1) - fdf_files_with_system_label_content[file_path] = system_label_content break except: print(f"don't find {str_to_find} in {file_path}") - if system_label_content is None: + if for_system_label and system_label_content is None: print(f"don't find {str_to_find} in {file_path}, use the default value: siesta") return file_path, system_label_content @@ -100,14 +102,89 @@ def get_structure(self,idx): return structure # essential - def get_eigenvalue(self, idx): - pass + def get_eigenvalue(self, idx, band_index_min=0): + """ + Extracts the eigenvalues and k-points from SIESTA output files for a given calculation index. + k-point coordinates are extracted from log file ( ensure "WriteKbands .true." in SIESTA input file). + Eigenvalues are extracted from the corresponding ".bands" file. + Now it supports only non-spin-polarized calculations. + Args: + idx (int): Index of the calculation in `self.raw_datas` to process. + band_index_min (int, optional): Minimum band index to include in the output. Defaults to 0. + Returns: + dict: A dictionary containing: + - _keys.ENERGY_EIGENVALUE_KEY (np.ndarray): Eigenvalues of shape (1, num_kpts, num_bands), dtype float32. + - _keys.KPOINT_KEY (np.ndarray): K-point coordinates of shape (num_kpts, 3), dtype float32. + """ + log_file,_ = self.find_content(path=self.raw_datas[idx], + str_to_find='WELCOME', + for_Kpt_bands=True) + assert os.path.exists(log_file), f"Log file {log_file} does not exist." + + _,system_label = self.find_content(path=self.raw_datas[idx], + str_to_find='SystemLabel', + for_system_label=True) + if system_label is None: + system_label = "siesta" + eigs_file = os.path.join(self.raw_datas[idx], system_label + ".bands") + assert os.path.exists(eigs_file), f"Eigenvalue file {eigs_file} does not exist." + + kpts = [] + with open(log_file, 'r') as file: + lines = file.readlines() + for i, line in enumerate(lines): + if 'siesta: Band k vectors' in line: + # 下一行是表头 " ik k",数据从下下一行开始 + for data_line in lines[i+2:]: + if not data_line.strip(): # 空行,终止读取 + break + match = re.match(r'\s*\d+\s+([-\d\.Ee+]+)\s+([-\d\.Ee+]+)\s+([-\d\.Ee+]+)', data_line) + if match: + kvec = tuple(float(match.group(j)) for j in range(1, 4)) + kpts.append(kvec) + else: + break + break + if len(kpts) == 0: + raise ValueError("No k-points found in the log file.") + kpts = np.array(kpts) + + eigs = [] + eigs_k = [] # 用于存储每个k点的能带 + with open(eigs_file, 'r') as file: + lines = file.readlines() + + for idx, line in enumerate(lines[3:]): + if idx == 0: + Num_bands = int(line.split()[0]) + spin_degree = int(line.split()[1]) + if spin_degree != 1: + raise NotImplementedError("Only support non-spin-polarized calculations.") + Num_kpts = int(line.split()[2]) + assert Num_kpts == len(kpts), f"Number of k-points in file ({Num_kpts}) does not match the number of k-points found ({len(kpts)})." + continue + + if line.strip(): # 排除空行 + eigs_k.extend([float(val) for val in line.strip().split()]) + if len(eigs_k) == Num_bands+1: + eigs.append(eigs_k[1:]) # 跳过第一个元素(k点索引) + eigs_k = [] + + if len(eigs) == Num_kpts: # 达到预期的k点数目 + break + + eigs = np.array(eigs)[np.newaxis, :, band_index_min:] + assert eigs.shape[1] == len(kpts), \ + f"Number of kpoints for eigenvalues ({eigs.shape[1]}) does not match the number of k-points in Kline ({len(kpts)})." + return {_keys.ENERGY_EIGENVALUE_KEY: eigs.astype(np.float32), _keys.KPOINT_KEY: kpts.astype(np.float32)} + + # essential def get_basis(self,idx): # {"Si": "2s2p1d"} path = self.raw_datas[idx] - _,system_label = self.find_content(path=path,str_to_find='SystemLabel') + _,system_label = self.find_content(path=path,str_to_find='SystemLabel',for_system_label=True) if system_label is None: system_label = "siesta" @@ -157,12 +234,16 @@ def get_basis(self,idx): # essential def get_blocks(self, idx, hamiltonian: bool = False, overlap: bool = False, density_matrix: bool = False): path = self.raw_datas[idx] - _,system_label = self.find_content(path=self.raw_datas[idx],str_to_find='SystemLabel') + _,system_label = self.find_content(path=self.raw_datas[idx], + str_to_find='SystemLabel', + for_system_label=True) if system_label is None: system_label = "siesta" hamiltonian_dict, overlap_dict, density_matrix_dict = None, None, None - struct,_ = self.find_content(path= path,str_to_find='AtomicCoordinatesAndAtomicSpecies') - chemspecis,_ = self.find_content(path= path,str_to_find='ChemicalSpeciesLabel') + struct,_ = self.find_content(path= path, + str_to_find='AtomicCoordinatesAndAtomicSpecies') + chemspecis,_ = self.find_content(path= path, + str_to_find='ChemicalSpeciesLabel') with open(struct, 'r') as file: lines = file.readlines() @@ -306,7 +387,9 @@ def get_blocks(self, idx, hamiltonian: bool = False, overlap: bool = False, dens overlap_dict.update(dict(zip(keys, block[block_mask]))) if density_matrix: - _,system_label = self.find_content(path=self.raw_datas[idx],str_to_find='SystemLabel') + _,system_label = self.find_content(path=self.raw_datas[idx], + str_to_find='SystemLabel', + for_system_label=True) if system_label is None: system_label = "siesta" DM_path = self.raw_datas[idx]+ "/"+system_label+".DM" From 39d414465dcb6934bd8ad225772f1f1c3748a21b Mon Sep 17 00:00:00 2001 From: AsymmetryChou <181240085@smail.nju.edu.cn> Date: Mon, 7 Jul 2025 19:50:58 +0800 Subject: [PATCH 06/40] fix(README): update SIESTA support status to include eigenvalues --- README.md | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/README.md b/README.md index 4d1dc7b..6616a06 100644 --- a/README.md +++ b/README.md @@ -19,7 +19,7 @@ Current: | :----: | :----: | :----: | :----: | :----: | :----: | | ABACUS | √ | √ | √ | √ | √ | | RESCU | √ | | √ | | √ | -| SIESTA | √ | | √ | √ | √ | +| SIESTA | √ | √ | √ | √ | √ | | Gaussian | √ | | √ | √ | √ | | VASP | √ | √ | | | | From c89819df24d35cb7d9b80e39ff1d54c441198de6 Mon Sep 17 00:00:00 2001 From: AsymmetryChou <181240085@smail.nju.edu.cn> Date: Tue, 8 Jul 2025 14:14:51 +0800 Subject: [PATCH 07/40] feat(siesta_parser): add k-points unit conversion and improve eigenvalue extraction --- dftio/io/siesta/siesta_parser.py | 51 +++++++++++++++++++++++++++----- 1 file changed, 43 insertions(+), 8 deletions(-) diff --git a/dftio/io/siesta/siesta_parser.py b/dftio/io/siesta/siesta_parser.py index 8b6d526..8c9405d 100644 --- a/dftio/io/siesta/siesta_parser.py +++ b/dftio/io/siesta/siesta_parser.py @@ -23,7 +23,32 @@ def __init__( **kwargs ): super(SiestaParser, self).__init__(root, prefix) - + + @staticmethod + def convert_kpoints_bohr_inv_to_twopi_over_a(kpoints_bohr_inv, lattice_const_a_angstrom): + """ + Convert k-points from units of 1/Bohr to units of 2π/a, where 'a' is the lattice constant. + + Parameters + ---------- + kpoints_bohr_inv : array-like or float + K-points in units of inverse Bohr radius (1/Bohr). + lattice_const_a_angstrom : float + Lattice constant 'a' in Angstroms. + + Returns + ------- + kpoints_twopi_over_a : array-like or float + K-points in units of 2π/a. + + Notes + ----- + The conversion uses the Bohr radius (a₀ = 0.529177 Å) and the provided lattice constant. + """ + a0 = 0.529177 # Bohr radius in Å + scale = lattice_const_a_angstrom / (a0 * 2*np.pi) + kpoints_twopi_over_a = np.dot(kpoints_bohr_inv, scale) + return kpoints_twopi_over_a def find_content(self, path, str_to_find, for_system_label=False, @@ -134,9 +159,8 @@ def get_eigenvalue(self, idx, band_index_min=0): lines = file.readlines() for i, line in enumerate(lines): if 'siesta: Band k vectors' in line: - # 下一行是表头 " ik k",数据从下下一行开始 for data_line in lines[i+2:]: - if not data_line.strip(): # 空行,终止读取 + if not data_line.strip(): # skip empty lines break match = re.match(r'\s*\d+\s+([-\d\.Ee+]+)\s+([-\d\.Ee+]+)\s+([-\d\.Ee+]+)', data_line) if match: @@ -147,10 +171,21 @@ def get_eigenvalue(self, idx, band_index_min=0): break if len(kpts) == 0: raise ValueError("No k-points found in the log file.") - kpts = np.array(kpts) + kpts = np.array(kpts) # in units of Bohr^-1 + + # unit change from Bohr^-1 to 2π/a + lattice_vec_path,_ = self.find_content(path=self.raw_datas[idx],str_to_find='LatticeVectors') + with open(lattice_vec_path, 'r') as file: + lines = file.readlines() + counter_start_end = [] + for i in range(len(lines)): + if 'LatticeVectors' in lines[i].split(): + counter_start_end.append(i) + lattice_vec = np.array([lines[i].split()[0:3] for i in range(counter_start_end[0]+1, counter_start_end[1])], dtype=np.float32) + kpts = SiestaParser.convert_kpoints_bohr_inv_to_twopi_over_a(kpts, lattice_vec) # in units of 2π/a eigs = [] - eigs_k = [] # 用于存储每个k点的能带 + eigs_k = [] # for each k-point with open(eigs_file, 'r') as file: lines = file.readlines() @@ -164,13 +199,13 @@ def get_eigenvalue(self, idx, band_index_min=0): assert Num_kpts == len(kpts), f"Number of k-points in file ({Num_kpts}) does not match the number of k-points found ({len(kpts)})." continue - if line.strip(): # 排除空行 + if line.strip(): # eliminate empty lines eigs_k.extend([float(val) for val in line.strip().split()]) if len(eigs_k) == Num_bands+1: - eigs.append(eigs_k[1:]) # 跳过第一个元素(k点索引) + eigs.append(eigs_k[1:]) # skip the first value (k-point index) eigs_k = [] - if len(eigs) == Num_kpts: # 达到预期的k点数目 + if len(eigs) == Num_kpts: # if we have collected all k-points break eigs = np.array(eigs)[np.newaxis, :, band_index_min:] From 413a430c9b6956b39b9401f60c32d1e985cd7e95 Mon Sep 17 00:00:00 2001 From: AsymmetryChou <181240085@smail.nju.edu.cn> Date: Tue, 8 Jul 2025 14:51:09 +0800 Subject: [PATCH 08/40] feat(test): add test data for SIESTA --- test/data/siesta/siesta_out_simple/Au_cell.DM | Bin 0 -> 1803108 bytes .../siesta/siesta_out_simple/Au_cell.ORB_INDX | 7522 +++++++++++++++++ .../siesta/siesta_out_simple/Au_cell.TSHS | Bin 0 -> 3006716 bytes test/data/siesta/siesta_out_simple/RUN.fdf | 117 + test/data/siesta/siesta_out_simple/STRUCT.fdf | 20 + .../siesta_out_withband/Au_cell.ORB_INDX | 7522 +++++++++++++++++ .../siesta/siesta_out_withband/Au_cell.TSHS | Bin 0 -> 3006716 bytes .../siesta/siesta_out_withband/Au_cell.bands | 496 ++ .../siesta/siesta_out_withband/RUN_band.fdf | 107 + .../siesta/siesta_out_withband/STRUCT.fdf | 20 + test/data/siesta/siesta_out_withband/out.log | 1214 +++ 11 files changed, 17018 insertions(+) create mode 100644 test/data/siesta/siesta_out_simple/Au_cell.DM create mode 100644 test/data/siesta/siesta_out_simple/Au_cell.ORB_INDX create mode 100644 test/data/siesta/siesta_out_simple/Au_cell.TSHS create mode 100644 test/data/siesta/siesta_out_simple/RUN.fdf create mode 100644 test/data/siesta/siesta_out_simple/STRUCT.fdf create mode 100644 test/data/siesta/siesta_out_withband/Au_cell.ORB_INDX create mode 100644 test/data/siesta/siesta_out_withband/Au_cell.TSHS create mode 100644 test/data/siesta/siesta_out_withband/Au_cell.bands create mode 100644 test/data/siesta/siesta_out_withband/RUN_band.fdf create mode 100644 test/data/siesta/siesta_out_withband/STRUCT.fdf 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See end of file. + + io ia is spec iao n l m z p sym rc isc iuo + 1 1 1 Au 1 6 0 0 1 F s 6.557 0 0 0 1 + 2 1 1 Au 2 6 0 0 2 F s 4.181 0 0 0 2 + 3 1 1 Au 3 6 1 -1 1 F py 6.893 0 0 0 3 + 4 1 1 Au 4 6 1 0 1 F pz 6.893 0 0 0 4 + 5 1 1 Au 5 6 1 1 1 F px 6.893 0 0 0 5 + 6 1 1 Au 6 5 2 -2 1 F dxy 6.237 0 0 0 6 + 7 1 1 Au 7 5 2 -1 1 F dyz 6.237 0 0 0 7 + 8 1 1 Au 8 5 2 0 1 F dz2 6.237 0 0 0 8 + 9 1 1 Au 9 5 2 1 1 F dxz 6.237 0 0 0 9 + 10 1 1 Au 10 5 2 2 1 F dx2-y2 6.237 0 0 0 10 + 11 1 1 Au 11 5 2 -2 2 F dxy 2.353 0 0 0 11 + 12 1 1 Au 12 5 2 -1 2 F dyz 2.353 0 0 0 12 + 13 1 1 Au 13 5 2 0 2 F dz2 2.353 0 0 0 13 + 14 1 1 Au 14 5 2 1 2 F dxz 2.353 0 0 0 14 + 15 1 1 Au 15 5 2 2 2 F dx2-y2 2.353 0 0 0 15 + 16 2 1 Au 1 6 0 0 1 F s 6.557 0 0 0 16 + 17 2 1 Au 2 6 0 0 2 F s 4.181 0 0 0 17 + 18 2 1 Au 3 6 1 -1 1 F py 6.893 0 0 0 18 + 19 2 1 Au 4 6 1 0 1 F pz 6.893 0 0 0 19 + 20 2 1 Au 5 6 1 1 1 F px 6.893 0 0 0 20 + 21 2 1 Au 6 5 2 -2 1 F dxy 6.237 0 0 0 21 + 22 2 1 Au 7 5 2 -1 1 F dyz 6.237 0 0 0 22 + 23 2 1 Au 8 5 2 0 1 F dz2 6.237 0 0 0 23 + 24 2 1 Au 9 5 2 1 1 F dxz 6.237 0 0 0 24 + 25 2 1 Au 10 5 2 2 1 F dx2-y2 6.237 0 0 0 25 + 26 2 1 Au 11 5 2 -2 2 F dxy 2.353 0 0 0 26 + 27 2 1 Au 12 5 2 -1 2 F dyz 2.353 0 0 0 27 + 28 2 1 Au 13 5 2 0 2 F dz2 2.353 0 0 0 28 + 29 2 1 Au 14 5 2 1 2 F dxz 2.353 0 0 0 29 + 30 2 1 Au 15 5 2 2 2 F dx2-y2 2.353 0 0 0 30 + 31 3 1 Au 1 6 0 0 1 F s 6.557 0 0 0 31 + 32 3 1 Au 2 6 0 0 2 F s 4.181 0 0 0 32 + 33 3 1 Au 3 6 1 -1 1 F py 6.893 0 0 0 33 + 34 3 1 Au 4 6 1 0 1 F pz 6.893 0 0 0 34 + 35 3 1 Au 5 6 1 1 1 F px 6.893 0 0 0 35 + 36 3 1 Au 6 5 2 -2 1 F dxy 6.237 0 0 0 36 + 37 3 1 Au 7 5 2 -1 1 F dyz 6.237 0 0 0 37 + 38 3 1 Au 8 5 2 0 1 F dz2 6.237 0 0 0 38 + 39 3 1 Au 9 5 2 1 1 F dxz 6.237 0 0 0 39 + 40 3 1 Au 10 5 2 2 1 F dx2-y2 6.237 0 0 0 40 + 41 3 1 Au 11 5 2 -2 2 F dxy 2.353 0 0 0 41 + 42 3 1 Au 12 5 2 -1 2 F dyz 2.353 0 0 0 42 + 43 3 1 Au 13 5 2 0 2 F dz2 2.353 0 0 0 43 + 44 3 1 Au 14 5 2 1 2 F dxz 2.353 0 0 0 44 + 45 3 1 Au 15 5 2 2 2 F dx2-y2 2.353 0 0 0 45 + 46 4 1 Au 1 6 0 0 1 F s 6.557 0 0 0 46 + 47 4 1 Au 2 6 0 0 2 F s 4.181 0 0 0 47 + 48 4 1 Au 3 6 1 -1 1 F py 6.893 0 0 0 48 + 49 4 1 Au 4 6 1 0 1 F pz 6.893 0 0 0 49 + 50 4 1 Au 5 6 1 1 1 F px 6.893 0 0 0 50 + 51 4 1 Au 6 5 2 -2 1 F dxy 6.237 0 0 0 51 + 52 4 1 Au 7 5 2 -1 1 F dyz 6.237 0 0 0 52 + 53 4 1 Au 8 5 2 0 1 F dz2 6.237 0 0 0 53 + 54 4 1 Au 9 5 2 1 1 F dxz 6.237 0 0 0 54 + 55 4 1 Au 10 5 2 2 1 F dx2-y2 6.237 0 0 0 55 + 56 4 1 Au 11 5 2 -2 2 F dxy 2.353 0 0 0 56 + 57 4 1 Au 12 5 2 -1 2 F dyz 2.353 0 0 0 57 + 58 4 1 Au 13 5 2 0 2 F dz2 2.353 0 0 0 58 + 59 4 1 Au 14 5 2 1 2 F dxz 2.353 0 0 0 59 + 60 4 1 Au 15 5 2 2 2 F dx2-y2 2.353 0 0 0 60 + 61 5 1 Au 1 6 0 0 1 F s 6.557 1 0 0 1 + 62 5 1 Au 2 6 0 0 2 F s 4.181 1 0 0 2 + 63 5 1 Au 3 6 1 -1 1 F py 6.893 1 0 0 3 + 64 5 1 Au 4 6 1 0 1 F pz 6.893 1 0 0 4 + 65 5 1 Au 5 6 1 1 1 F px 6.893 1 0 0 5 + 66 5 1 Au 6 5 2 -2 1 F dxy 6.237 1 0 0 6 + 67 5 1 Au 7 5 2 -1 1 F dyz 6.237 1 0 0 7 + 68 5 1 Au 8 5 2 0 1 F dz2 6.237 1 0 0 8 + 69 5 1 Au 9 5 2 1 1 F dxz 6.237 1 0 0 9 + 70 5 1 Au 10 5 2 2 1 F dx2-y2 6.237 1 0 0 10 + 71 5 1 Au 11 5 2 -2 2 F dxy 2.353 1 0 0 11 + 72 5 1 Au 12 5 2 -1 2 F dyz 2.353 1 0 0 12 + 73 5 1 Au 13 5 2 0 2 F dz2 2.353 1 0 0 13 + 74 5 1 Au 14 5 2 1 2 F dxz 2.353 1 0 0 14 + 75 5 1 Au 15 5 2 2 2 F dx2-y2 2.353 1 0 0 15 + 76 6 1 Au 1 6 0 0 1 F s 6.557 1 0 0 16 + 77 6 1 Au 2 6 0 0 2 F s 4.181 1 0 0 17 + 78 6 1 Au 3 6 1 -1 1 F py 6.893 1 0 0 18 + 79 6 1 Au 4 6 1 0 1 F pz 6.893 1 0 0 19 + 80 6 1 Au 5 6 1 1 1 F px 6.893 1 0 0 20 + 81 6 1 Au 6 5 2 -2 1 F dxy 6.237 1 0 0 21 + 82 6 1 Au 7 5 2 -1 1 F dyz 6.237 1 0 0 22 + 83 6 1 Au 8 5 2 0 1 F dz2 6.237 1 0 0 23 + 84 6 1 Au 9 5 2 1 1 F dxz 6.237 1 0 0 24 + 85 6 1 Au 10 5 2 2 1 F dx2-y2 6.237 1 0 0 25 + 86 6 1 Au 11 5 2 -2 2 F dxy 2.353 1 0 0 26 + 87 6 1 Au 12 5 2 -1 2 F dyz 2.353 1 0 0 27 + 88 6 1 Au 13 5 2 0 2 F dz2 2.353 1 0 0 28 + 89 6 1 Au 14 5 2 1 2 F dxz 2.353 1 0 0 29 + 90 6 1 Au 15 5 2 2 2 F dx2-y2 2.353 1 0 0 30 + 91 7 1 Au 1 6 0 0 1 F s 6.557 1 0 0 31 + 92 7 1 Au 2 6 0 0 2 F s 4.181 1 0 0 32 + 93 7 1 Au 3 6 1 -1 1 F py 6.893 1 0 0 33 + 94 7 1 Au 4 6 1 0 1 F pz 6.893 1 0 0 34 + 95 7 1 Au 5 6 1 1 1 F px 6.893 1 0 0 35 + 96 7 1 Au 6 5 2 -2 1 F dxy 6.237 1 0 0 36 + 97 7 1 Au 7 5 2 -1 1 F dyz 6.237 1 0 0 37 + 98 7 1 Au 8 5 2 0 1 F dz2 6.237 1 0 0 38 + 99 7 1 Au 9 5 2 1 1 F dxz 6.237 1 0 0 39 + 100 7 1 Au 10 5 2 2 1 F dx2-y2 6.237 1 0 0 40 + 101 7 1 Au 11 5 2 -2 2 F dxy 2.353 1 0 0 41 + 102 7 1 Au 12 5 2 -1 2 F dyz 2.353 1 0 0 42 + 103 7 1 Au 13 5 2 0 2 F dz2 2.353 1 0 0 43 + 104 7 1 Au 14 5 2 1 2 F dxz 2.353 1 0 0 44 + 105 7 1 Au 15 5 2 2 2 F dx2-y2 2.353 1 0 0 45 + 106 8 1 Au 1 6 0 0 1 F s 6.557 1 0 0 46 + 107 8 1 Au 2 6 0 0 2 F s 4.181 1 0 0 47 + 108 8 1 Au 3 6 1 -1 1 F py 6.893 1 0 0 48 + 109 8 1 Au 4 6 1 0 1 F pz 6.893 1 0 0 49 + 110 8 1 Au 5 6 1 1 1 F px 6.893 1 0 0 50 + 111 8 1 Au 6 5 2 -2 1 F dxy 6.237 1 0 0 51 + 112 8 1 Au 7 5 2 -1 1 F dyz 6.237 1 0 0 52 + 113 8 1 Au 8 5 2 0 1 F dz2 6.237 1 0 0 53 + 114 8 1 Au 9 5 2 1 1 F dxz 6.237 1 0 0 54 + 115 8 1 Au 10 5 2 2 1 F dx2-y2 6.237 1 0 0 55 + 116 8 1 Au 11 5 2 -2 2 F dxy 2.353 1 0 0 56 + 117 8 1 Au 12 5 2 -1 2 F dyz 2.353 1 0 0 57 + 118 8 1 Au 13 5 2 0 2 F dz2 2.353 1 0 0 58 + 119 8 1 Au 14 5 2 1 2 F dxz 2.353 1 0 0 59 + 120 8 1 Au 15 5 2 2 2 F dx2-y2 2.353 1 0 0 60 + 121 9 1 Au 1 6 0 0 1 F s 6.557 2 0 0 1 + 122 9 1 Au 2 6 0 0 2 F s 4.181 2 0 0 2 + 123 9 1 Au 3 6 1 -1 1 F py 6.893 2 0 0 3 + 124 9 1 Au 4 6 1 0 1 F pz 6.893 2 0 0 4 + 125 9 1 Au 5 6 1 1 1 F px 6.893 2 0 0 5 + 126 9 1 Au 6 5 2 -2 1 F dxy 6.237 2 0 0 6 + 127 9 1 Au 7 5 2 -1 1 F dyz 6.237 2 0 0 7 + 128 9 1 Au 8 5 2 0 1 F dz2 6.237 2 0 0 8 + 129 9 1 Au 9 5 2 1 1 F dxz 6.237 2 0 0 9 + 130 9 1 Au 10 5 2 2 1 F dx2-y2 6.237 2 0 0 10 + 131 9 1 Au 11 5 2 -2 2 F dxy 2.353 2 0 0 11 + 132 9 1 Au 12 5 2 -1 2 F dyz 2.353 2 0 0 12 + 133 9 1 Au 13 5 2 0 2 F dz2 2.353 2 0 0 13 + 134 9 1 Au 14 5 2 1 2 F dxz 2.353 2 0 0 14 + 135 9 1 Au 15 5 2 2 2 F dx2-y2 2.353 2 0 0 15 + 136 10 1 Au 1 6 0 0 1 F s 6.557 2 0 0 16 + 137 10 1 Au 2 6 0 0 2 F s 4.181 2 0 0 17 + 138 10 1 Au 3 6 1 -1 1 F py 6.893 2 0 0 18 + 139 10 1 Au 4 6 1 0 1 F pz 6.893 2 0 0 19 + 140 10 1 Au 5 6 1 1 1 F px 6.893 2 0 0 20 + 141 10 1 Au 6 5 2 -2 1 F dxy 6.237 2 0 0 21 + 142 10 1 Au 7 5 2 -1 1 F dyz 6.237 2 0 0 22 + 143 10 1 Au 8 5 2 0 1 F dz2 6.237 2 0 0 23 + 144 10 1 Au 9 5 2 1 1 F dxz 6.237 2 0 0 24 + 145 10 1 Au 10 5 2 2 1 F dx2-y2 6.237 2 0 0 25 + 146 10 1 Au 11 5 2 -2 2 F dxy 2.353 2 0 0 26 + 147 10 1 Au 12 5 2 -1 2 F dyz 2.353 2 0 0 27 + 148 10 1 Au 13 5 2 0 2 F dz2 2.353 2 0 0 28 + 149 10 1 Au 14 5 2 1 2 F dxz 2.353 2 0 0 29 + 150 10 1 Au 15 5 2 2 2 F dx2-y2 2.353 2 0 0 30 + 151 11 1 Au 1 6 0 0 1 F s 6.557 2 0 0 31 + 152 11 1 Au 2 6 0 0 2 F s 4.181 2 0 0 32 + 153 11 1 Au 3 6 1 -1 1 F py 6.893 2 0 0 33 + 154 11 1 Au 4 6 1 0 1 F pz 6.893 2 0 0 34 + 155 11 1 Au 5 6 1 1 1 F px 6.893 2 0 0 35 + 156 11 1 Au 6 5 2 -2 1 F dxy 6.237 2 0 0 36 + 157 11 1 Au 7 5 2 -1 1 F dyz 6.237 2 0 0 37 + 158 11 1 Au 8 5 2 0 1 F dz2 6.237 2 0 0 38 + 159 11 1 Au 9 5 2 1 1 F dxz 6.237 2 0 0 39 + 160 11 1 Au 10 5 2 2 1 F dx2-y2 6.237 2 0 0 40 + 161 11 1 Au 11 5 2 -2 2 F dxy 2.353 2 0 0 41 + 162 11 1 Au 12 5 2 -1 2 F dyz 2.353 2 0 0 42 + 163 11 1 Au 13 5 2 0 2 F dz2 2.353 2 0 0 43 + 164 11 1 Au 14 5 2 1 2 F dxz 2.353 2 0 0 44 + 165 11 1 Au 15 5 2 2 2 F dx2-y2 2.353 2 0 0 45 + 166 12 1 Au 1 6 0 0 1 F s 6.557 2 0 0 46 + 167 12 1 Au 2 6 0 0 2 F s 4.181 2 0 0 47 + 168 12 1 Au 3 6 1 -1 1 F py 6.893 2 0 0 48 + 169 12 1 Au 4 6 1 0 1 F pz 6.893 2 0 0 49 + 170 12 1 Au 5 6 1 1 1 F px 6.893 2 0 0 50 + 171 12 1 Au 6 5 2 -2 1 F dxy 6.237 2 0 0 51 + 172 12 1 Au 7 5 2 -1 1 F dyz 6.237 2 0 0 52 + 173 12 1 Au 8 5 2 0 1 F dz2 6.237 2 0 0 53 + 174 12 1 Au 9 5 2 1 1 F dxz 6.237 2 0 0 54 + 175 12 1 Au 10 5 2 2 1 F dx2-y2 6.237 2 0 0 55 + 176 12 1 Au 11 5 2 -2 2 F dxy 2.353 2 0 0 56 + 177 12 1 Au 12 5 2 -1 2 F dyz 2.353 2 0 0 57 + 178 12 1 Au 13 5 2 0 2 F dz2 2.353 2 0 0 58 + 179 12 1 Au 14 5 2 1 2 F dxz 2.353 2 0 0 59 + 180 12 1 Au 15 5 2 2 2 F dx2-y2 2.353 2 0 0 60 + 181 13 1 Au 1 6 0 0 1 F s 6.557 -2 0 0 1 + 182 13 1 Au 2 6 0 0 2 F s 4.181 -2 0 0 2 + 183 13 1 Au 3 6 1 -1 1 F py 6.893 -2 0 0 3 + 184 13 1 Au 4 6 1 0 1 F pz 6.893 -2 0 0 4 + 185 13 1 Au 5 6 1 1 1 F px 6.893 -2 0 0 5 + 186 13 1 Au 6 5 2 -2 1 F dxy 6.237 -2 0 0 6 + 187 13 1 Au 7 5 2 -1 1 F dyz 6.237 -2 0 0 7 + 188 13 1 Au 8 5 2 0 1 F dz2 6.237 -2 0 0 8 + 189 13 1 Au 9 5 2 1 1 F dxz 6.237 -2 0 0 9 + 190 13 1 Au 10 5 2 2 1 F dx2-y2 6.237 -2 0 0 10 + 191 13 1 Au 11 5 2 -2 2 F dxy 2.353 -2 0 0 11 + 192 13 1 Au 12 5 2 -1 2 F dyz 2.353 -2 0 0 12 + 193 13 1 Au 13 5 2 0 2 F dz2 2.353 -2 0 0 13 + 194 13 1 Au 14 5 2 1 2 F dxz 2.353 -2 0 0 14 + 195 13 1 Au 15 5 2 2 2 F dx2-y2 2.353 -2 0 0 15 + 196 14 1 Au 1 6 0 0 1 F s 6.557 -2 0 0 16 + 197 14 1 Au 2 6 0 0 2 F s 4.181 -2 0 0 17 + 198 14 1 Au 3 6 1 -1 1 F py 6.893 -2 0 0 18 + 199 14 1 Au 4 6 1 0 1 F pz 6.893 -2 0 0 19 + 200 14 1 Au 5 6 1 1 1 F px 6.893 -2 0 0 20 + 201 14 1 Au 6 5 2 -2 1 F dxy 6.237 -2 0 0 21 + 202 14 1 Au 7 5 2 -1 1 F dyz 6.237 -2 0 0 22 + 203 14 1 Au 8 5 2 0 1 F dz2 6.237 -2 0 0 23 + 204 14 1 Au 9 5 2 1 1 F dxz 6.237 -2 0 0 24 + 205 14 1 Au 10 5 2 2 1 F dx2-y2 6.237 -2 0 0 25 + 206 14 1 Au 11 5 2 -2 2 F dxy 2.353 -2 0 0 26 + 207 14 1 Au 12 5 2 -1 2 F dyz 2.353 -2 0 0 27 + 208 14 1 Au 13 5 2 0 2 F dz2 2.353 -2 0 0 28 + 209 14 1 Au 14 5 2 1 2 F dxz 2.353 -2 0 0 29 + 210 14 1 Au 15 5 2 2 2 F dx2-y2 2.353 -2 0 0 30 + 211 15 1 Au 1 6 0 0 1 F s 6.557 -2 0 0 31 + 212 15 1 Au 2 6 0 0 2 F s 4.181 -2 0 0 32 + 213 15 1 Au 3 6 1 -1 1 F py 6.893 -2 0 0 33 + 214 15 1 Au 4 6 1 0 1 F pz 6.893 -2 0 0 34 + 215 15 1 Au 5 6 1 1 1 F px 6.893 -2 0 0 35 + 216 15 1 Au 6 5 2 -2 1 F dxy 6.237 -2 0 0 36 + 217 15 1 Au 7 5 2 -1 1 F dyz 6.237 -2 0 0 37 + 218 15 1 Au 8 5 2 0 1 F dz2 6.237 -2 0 0 38 + 219 15 1 Au 9 5 2 1 1 F dxz 6.237 -2 0 0 39 + 220 15 1 Au 10 5 2 2 1 F dx2-y2 6.237 -2 0 0 40 + 221 15 1 Au 11 5 2 -2 2 F dxy 2.353 -2 0 0 41 + 222 15 1 Au 12 5 2 -1 2 F dyz 2.353 -2 0 0 42 + 223 15 1 Au 13 5 2 0 2 F dz2 2.353 -2 0 0 43 + 224 15 1 Au 14 5 2 1 2 F dxz 2.353 -2 0 0 44 + 225 15 1 Au 15 5 2 2 2 F dx2-y2 2.353 -2 0 0 45 + 226 16 1 Au 1 6 0 0 1 F s 6.557 -2 0 0 46 + 227 16 1 Au 2 6 0 0 2 F s 4.181 -2 0 0 47 + 228 16 1 Au 3 6 1 -1 1 F py 6.893 -2 0 0 48 + 229 16 1 Au 4 6 1 0 1 F pz 6.893 -2 0 0 49 + 230 16 1 Au 5 6 1 1 1 F px 6.893 -2 0 0 50 + 231 16 1 Au 6 5 2 -2 1 F dxy 6.237 -2 0 0 51 + 232 16 1 Au 7 5 2 -1 1 F dyz 6.237 -2 0 0 52 + 233 16 1 Au 8 5 2 0 1 F dz2 6.237 -2 0 0 53 + 234 16 1 Au 9 5 2 1 1 F dxz 6.237 -2 0 0 54 + 235 16 1 Au 10 5 2 2 1 F dx2-y2 6.237 -2 0 0 55 + 236 16 1 Au 11 5 2 -2 2 F dxy 2.353 -2 0 0 56 + 237 16 1 Au 12 5 2 -1 2 F dyz 2.353 -2 0 0 57 + 238 16 1 Au 13 5 2 0 2 F dz2 2.353 -2 0 0 58 + 239 16 1 Au 14 5 2 1 2 F dxz 2.353 -2 0 0 59 + 240 16 1 Au 15 5 2 2 2 F dx2-y2 2.353 -2 0 0 60 + 241 17 1 Au 1 6 0 0 1 F s 6.557 -1 0 0 1 + 242 17 1 Au 2 6 0 0 2 F s 4.181 -1 0 0 2 + 243 17 1 Au 3 6 1 -1 1 F py 6.893 -1 0 0 3 + 244 17 1 Au 4 6 1 0 1 F pz 6.893 -1 0 0 4 + 245 17 1 Au 5 6 1 1 1 F px 6.893 -1 0 0 5 + 246 17 1 Au 6 5 2 -2 1 F dxy 6.237 -1 0 0 6 + 247 17 1 Au 7 5 2 -1 1 F dyz 6.237 -1 0 0 7 + 248 17 1 Au 8 5 2 0 1 F dz2 6.237 -1 0 0 8 + 249 17 1 Au 9 5 2 1 1 F dxz 6.237 -1 0 0 9 + 250 17 1 Au 10 5 2 2 1 F dx2-y2 6.237 -1 0 0 10 + 251 17 1 Au 11 5 2 -2 2 F dxy 2.353 -1 0 0 11 + 252 17 1 Au 12 5 2 -1 2 F dyz 2.353 -1 0 0 12 + 253 17 1 Au 13 5 2 0 2 F dz2 2.353 -1 0 0 13 + 254 17 1 Au 14 5 2 1 2 F dxz 2.353 -1 0 0 14 + 255 17 1 Au 15 5 2 2 2 F dx2-y2 2.353 -1 0 0 15 + 256 18 1 Au 1 6 0 0 1 F s 6.557 -1 0 0 16 + 257 18 1 Au 2 6 0 0 2 F s 4.181 -1 0 0 17 + 258 18 1 Au 3 6 1 -1 1 F py 6.893 -1 0 0 18 + 259 18 1 Au 4 6 1 0 1 F pz 6.893 -1 0 0 19 + 260 18 1 Au 5 6 1 1 1 F px 6.893 -1 0 0 20 + 261 18 1 Au 6 5 2 -2 1 F dxy 6.237 -1 0 0 21 + 262 18 1 Au 7 5 2 -1 1 F dyz 6.237 -1 0 0 22 + 263 18 1 Au 8 5 2 0 1 F dz2 6.237 -1 0 0 23 + 264 18 1 Au 9 5 2 1 1 F dxz 6.237 -1 0 0 24 + 265 18 1 Au 10 5 2 2 1 F dx2-y2 6.237 -1 0 0 25 + 266 18 1 Au 11 5 2 -2 2 F dxy 2.353 -1 0 0 26 + 267 18 1 Au 12 5 2 -1 2 F dyz 2.353 -1 0 0 27 + 268 18 1 Au 13 5 2 0 2 F dz2 2.353 -1 0 0 28 + 269 18 1 Au 14 5 2 1 2 F dxz 2.353 -1 0 0 29 + 270 18 1 Au 15 5 2 2 2 F dx2-y2 2.353 -1 0 0 30 + 271 19 1 Au 1 6 0 0 1 F s 6.557 -1 0 0 31 + 272 19 1 Au 2 6 0 0 2 F s 4.181 -1 0 0 32 + 273 19 1 Au 3 6 1 -1 1 F py 6.893 -1 0 0 33 + 274 19 1 Au 4 6 1 0 1 F pz 6.893 -1 0 0 34 + 275 19 1 Au 5 6 1 1 1 F px 6.893 -1 0 0 35 + 276 19 1 Au 6 5 2 -2 1 F dxy 6.237 -1 0 0 36 + 277 19 1 Au 7 5 2 -1 1 F dyz 6.237 -1 0 0 37 + 278 19 1 Au 8 5 2 0 1 F dz2 6.237 -1 0 0 38 + 279 19 1 Au 9 5 2 1 1 F dxz 6.237 -1 0 0 39 + 280 19 1 Au 10 5 2 2 1 F dx2-y2 6.237 -1 0 0 40 + 281 19 1 Au 11 5 2 -2 2 F dxy 2.353 -1 0 0 41 + 282 19 1 Au 12 5 2 -1 2 F dyz 2.353 -1 0 0 42 + 283 19 1 Au 13 5 2 0 2 F dz2 2.353 -1 0 0 43 + 284 19 1 Au 14 5 2 1 2 F dxz 2.353 -1 0 0 44 + 285 19 1 Au 15 5 2 2 2 F dx2-y2 2.353 -1 0 0 45 + 286 20 1 Au 1 6 0 0 1 F s 6.557 -1 0 0 46 + 287 20 1 Au 2 6 0 0 2 F s 4.181 -1 0 0 47 + 288 20 1 Au 3 6 1 -1 1 F py 6.893 -1 0 0 48 + 289 20 1 Au 4 6 1 0 1 F pz 6.893 -1 0 0 49 + 290 20 1 Au 5 6 1 1 1 F px 6.893 -1 0 0 50 + 291 20 1 Au 6 5 2 -2 1 F dxy 6.237 -1 0 0 51 + 292 20 1 Au 7 5 2 -1 1 F dyz 6.237 -1 0 0 52 + 293 20 1 Au 8 5 2 0 1 F dz2 6.237 -1 0 0 53 + 294 20 1 Au 9 5 2 1 1 F dxz 6.237 -1 0 0 54 + 295 20 1 Au 10 5 2 2 1 F dx2-y2 6.237 -1 0 0 55 + 296 20 1 Au 11 5 2 -2 2 F dxy 2.353 -1 0 0 56 + 297 20 1 Au 12 5 2 -1 2 F dyz 2.353 -1 0 0 57 + 298 20 1 Au 13 5 2 0 2 F dz2 2.353 -1 0 0 58 + 299 20 1 Au 14 5 2 1 2 F dxz 2.353 -1 0 0 59 + 300 20 1 Au 15 5 2 2 2 F dx2-y2 2.353 -1 0 0 60 + 301 21 1 Au 1 6 0 0 1 F s 6.557 0 1 0 1 + 302 21 1 Au 2 6 0 0 2 F s 4.181 0 1 0 2 + 303 21 1 Au 3 6 1 -1 1 F py 6.893 0 1 0 3 + 304 21 1 Au 4 6 1 0 1 F pz 6.893 0 1 0 4 + 305 21 1 Au 5 6 1 1 1 F px 6.893 0 1 0 5 + 306 21 1 Au 6 5 2 -2 1 F dxy 6.237 0 1 0 6 + 307 21 1 Au 7 5 2 -1 1 F dyz 6.237 0 1 0 7 + 308 21 1 Au 8 5 2 0 1 F dz2 6.237 0 1 0 8 + 309 21 1 Au 9 5 2 1 1 F dxz 6.237 0 1 0 9 + 310 21 1 Au 10 5 2 2 1 F dx2-y2 6.237 0 1 0 10 + 311 21 1 Au 11 5 2 -2 2 F dxy 2.353 0 1 0 11 + 312 21 1 Au 12 5 2 -1 2 F dyz 2.353 0 1 0 12 + 313 21 1 Au 13 5 2 0 2 F dz2 2.353 0 1 0 13 + 314 21 1 Au 14 5 2 1 2 F dxz 2.353 0 1 0 14 + 315 21 1 Au 15 5 2 2 2 F dx2-y2 2.353 0 1 0 15 + 316 22 1 Au 1 6 0 0 1 F s 6.557 0 1 0 16 + 317 22 1 Au 2 6 0 0 2 F s 4.181 0 1 0 17 + 318 22 1 Au 3 6 1 -1 1 F py 6.893 0 1 0 18 + 319 22 1 Au 4 6 1 0 1 F pz 6.893 0 1 0 19 + 320 22 1 Au 5 6 1 1 1 F px 6.893 0 1 0 20 + 321 22 1 Au 6 5 2 -2 1 F dxy 6.237 0 1 0 21 + 322 22 1 Au 7 5 2 -1 1 F dyz 6.237 0 1 0 22 + 323 22 1 Au 8 5 2 0 1 F dz2 6.237 0 1 0 23 + 324 22 1 Au 9 5 2 1 1 F dxz 6.237 0 1 0 24 + 325 22 1 Au 10 5 2 2 1 F dx2-y2 6.237 0 1 0 25 + 326 22 1 Au 11 5 2 -2 2 F dxy 2.353 0 1 0 26 + 327 22 1 Au 12 5 2 -1 2 F dyz 2.353 0 1 0 27 + 328 22 1 Au 13 5 2 0 2 F dz2 2.353 0 1 0 28 + 329 22 1 Au 14 5 2 1 2 F dxz 2.353 0 1 0 29 + 330 22 1 Au 15 5 2 2 2 F dx2-y2 2.353 0 1 0 30 + 331 23 1 Au 1 6 0 0 1 F s 6.557 0 1 0 31 + 332 23 1 Au 2 6 0 0 2 F s 4.181 0 1 0 32 + 333 23 1 Au 3 6 1 -1 1 F py 6.893 0 1 0 33 + 334 23 1 Au 4 6 1 0 1 F pz 6.893 0 1 0 34 + 335 23 1 Au 5 6 1 1 1 F px 6.893 0 1 0 35 + 336 23 1 Au 6 5 2 -2 1 F dxy 6.237 0 1 0 36 + 337 23 1 Au 7 5 2 -1 1 F dyz 6.237 0 1 0 37 + 338 23 1 Au 8 5 2 0 1 F dz2 6.237 0 1 0 38 + 339 23 1 Au 9 5 2 1 1 F dxz 6.237 0 1 0 39 + 340 23 1 Au 10 5 2 2 1 F dx2-y2 6.237 0 1 0 40 + 341 23 1 Au 11 5 2 -2 2 F dxy 2.353 0 1 0 41 + 342 23 1 Au 12 5 2 -1 2 F dyz 2.353 0 1 0 42 + 343 23 1 Au 13 5 2 0 2 F dz2 2.353 0 1 0 43 + 344 23 1 Au 14 5 2 1 2 F dxz 2.353 0 1 0 44 + 345 23 1 Au 15 5 2 2 2 F dx2-y2 2.353 0 1 0 45 + 346 24 1 Au 1 6 0 0 1 F s 6.557 0 1 0 46 + 347 24 1 Au 2 6 0 0 2 F s 4.181 0 1 0 47 + 348 24 1 Au 3 6 1 -1 1 F py 6.893 0 1 0 48 + 349 24 1 Au 4 6 1 0 1 F pz 6.893 0 1 0 49 + 350 24 1 Au 5 6 1 1 1 F px 6.893 0 1 0 50 + 351 24 1 Au 6 5 2 -2 1 F dxy 6.237 0 1 0 51 + 352 24 1 Au 7 5 2 -1 1 F dyz 6.237 0 1 0 52 + 353 24 1 Au 8 5 2 0 1 F dz2 6.237 0 1 0 53 + 354 24 1 Au 9 5 2 1 1 F dxz 6.237 0 1 0 54 + 355 24 1 Au 10 5 2 2 1 F dx2-y2 6.237 0 1 0 55 + 356 24 1 Au 11 5 2 -2 2 F dxy 2.353 0 1 0 56 + 357 24 1 Au 12 5 2 -1 2 F dyz 2.353 0 1 0 57 + 358 24 1 Au 13 5 2 0 2 F dz2 2.353 0 1 0 58 + 359 24 1 Au 14 5 2 1 2 F dxz 2.353 0 1 0 59 + 360 24 1 Au 15 5 2 2 2 F dx2-y2 2.353 0 1 0 60 + 361 25 1 Au 1 6 0 0 1 F s 6.557 1 1 0 1 + 362 25 1 Au 2 6 0 0 2 F s 4.181 1 1 0 2 + 363 25 1 Au 3 6 1 -1 1 F py 6.893 1 1 0 3 + 364 25 1 Au 4 6 1 0 1 F pz 6.893 1 1 0 4 + 365 25 1 Au 5 6 1 1 1 F px 6.893 1 1 0 5 + 366 25 1 Au 6 5 2 -2 1 F dxy 6.237 1 1 0 6 + 367 25 1 Au 7 5 2 -1 1 F dyz 6.237 1 1 0 7 + 368 25 1 Au 8 5 2 0 1 F dz2 6.237 1 1 0 8 + 369 25 1 Au 9 5 2 1 1 F dxz 6.237 1 1 0 9 + 370 25 1 Au 10 5 2 2 1 F dx2-y2 6.237 1 1 0 10 + 371 25 1 Au 11 5 2 -2 2 F dxy 2.353 1 1 0 11 + 372 25 1 Au 12 5 2 -1 2 F dyz 2.353 1 1 0 12 + 373 25 1 Au 13 5 2 0 2 F dz2 2.353 1 1 0 13 + 374 25 1 Au 14 5 2 1 2 F dxz 2.353 1 1 0 14 + 375 25 1 Au 15 5 2 2 2 F dx2-y2 2.353 1 1 0 15 + 376 26 1 Au 1 6 0 0 1 F s 6.557 1 1 0 16 + 377 26 1 Au 2 6 0 0 2 F s 4.181 1 1 0 17 + 378 26 1 Au 3 6 1 -1 1 F py 6.893 1 1 0 18 + 379 26 1 Au 4 6 1 0 1 F pz 6.893 1 1 0 19 + 380 26 1 Au 5 6 1 1 1 F px 6.893 1 1 0 20 + 381 26 1 Au 6 5 2 -2 1 F dxy 6.237 1 1 0 21 + 382 26 1 Au 7 5 2 -1 1 F dyz 6.237 1 1 0 22 + 383 26 1 Au 8 5 2 0 1 F dz2 6.237 1 1 0 23 + 384 26 1 Au 9 5 2 1 1 F dxz 6.237 1 1 0 24 + 385 26 1 Au 10 5 2 2 1 F dx2-y2 6.237 1 1 0 25 + 386 26 1 Au 11 5 2 -2 2 F dxy 2.353 1 1 0 26 + 387 26 1 Au 12 5 2 -1 2 F dyz 2.353 1 1 0 27 + 388 26 1 Au 13 5 2 0 2 F dz2 2.353 1 1 0 28 + 389 26 1 Au 14 5 2 1 2 F dxz 2.353 1 1 0 29 + 390 26 1 Au 15 5 2 2 2 F dx2-y2 2.353 1 1 0 30 + 391 27 1 Au 1 6 0 0 1 F s 6.557 1 1 0 31 + 392 27 1 Au 2 6 0 0 2 F s 4.181 1 1 0 32 + 393 27 1 Au 3 6 1 -1 1 F py 6.893 1 1 0 33 + 394 27 1 Au 4 6 1 0 1 F pz 6.893 1 1 0 34 + 395 27 1 Au 5 6 1 1 1 F px 6.893 1 1 0 35 + 396 27 1 Au 6 5 2 -2 1 F dxy 6.237 1 1 0 36 + 397 27 1 Au 7 5 2 -1 1 F dyz 6.237 1 1 0 37 + 398 27 1 Au 8 5 2 0 1 F dz2 6.237 1 1 0 38 + 399 27 1 Au 9 5 2 1 1 F dxz 6.237 1 1 0 39 + 400 27 1 Au 10 5 2 2 1 F dx2-y2 6.237 1 1 0 40 + 401 27 1 Au 11 5 2 -2 2 F dxy 2.353 1 1 0 41 + 402 27 1 Au 12 5 2 -1 2 F dyz 2.353 1 1 0 42 + 403 27 1 Au 13 5 2 0 2 F dz2 2.353 1 1 0 43 + 404 27 1 Au 14 5 2 1 2 F dxz 2.353 1 1 0 44 + 405 27 1 Au 15 5 2 2 2 F dx2-y2 2.353 1 1 0 45 + 406 28 1 Au 1 6 0 0 1 F s 6.557 1 1 0 46 + 407 28 1 Au 2 6 0 0 2 F s 4.181 1 1 0 47 + 408 28 1 Au 3 6 1 -1 1 F py 6.893 1 1 0 48 + 409 28 1 Au 4 6 1 0 1 F pz 6.893 1 1 0 49 + 410 28 1 Au 5 6 1 1 1 F px 6.893 1 1 0 50 + 411 28 1 Au 6 5 2 -2 1 F dxy 6.237 1 1 0 51 + 412 28 1 Au 7 5 2 -1 1 F dyz 6.237 1 1 0 52 + 413 28 1 Au 8 5 2 0 1 F dz2 6.237 1 1 0 53 + 414 28 1 Au 9 5 2 1 1 F dxz 6.237 1 1 0 54 + 415 28 1 Au 10 5 2 2 1 F dx2-y2 6.237 1 1 0 55 + 416 28 1 Au 11 5 2 -2 2 F dxy 2.353 1 1 0 56 + 417 28 1 Au 12 5 2 -1 2 F dyz 2.353 1 1 0 57 + 418 28 1 Au 13 5 2 0 2 F dz2 2.353 1 1 0 58 + 419 28 1 Au 14 5 2 1 2 F dxz 2.353 1 1 0 59 + 420 28 1 Au 15 5 2 2 2 F dx2-y2 2.353 1 1 0 60 + 421 29 1 Au 1 6 0 0 1 F s 6.557 2 1 0 1 + 422 29 1 Au 2 6 0 0 2 F s 4.181 2 1 0 2 + 423 29 1 Au 3 6 1 -1 1 F py 6.893 2 1 0 3 + 424 29 1 Au 4 6 1 0 1 F pz 6.893 2 1 0 4 + 425 29 1 Au 5 6 1 1 1 F px 6.893 2 1 0 5 + 426 29 1 Au 6 5 2 -2 1 F dxy 6.237 2 1 0 6 + 427 29 1 Au 7 5 2 -1 1 F dyz 6.237 2 1 0 7 + 428 29 1 Au 8 5 2 0 1 F dz2 6.237 2 1 0 8 + 429 29 1 Au 9 5 2 1 1 F dxz 6.237 2 1 0 9 + 430 29 1 Au 10 5 2 2 1 F dx2-y2 6.237 2 1 0 10 + 431 29 1 Au 11 5 2 -2 2 F dxy 2.353 2 1 0 11 + 432 29 1 Au 12 5 2 -1 2 F dyz 2.353 2 1 0 12 + 433 29 1 Au 13 5 2 0 2 F dz2 2.353 2 1 0 13 + 434 29 1 Au 14 5 2 1 2 F dxz 2.353 2 1 0 14 + 435 29 1 Au 15 5 2 2 2 F dx2-y2 2.353 2 1 0 15 + 436 30 1 Au 1 6 0 0 1 F s 6.557 2 1 0 16 + 437 30 1 Au 2 6 0 0 2 F s 4.181 2 1 0 17 + 438 30 1 Au 3 6 1 -1 1 F py 6.893 2 1 0 18 + 439 30 1 Au 4 6 1 0 1 F pz 6.893 2 1 0 19 + 440 30 1 Au 5 6 1 1 1 F px 6.893 2 1 0 20 + 441 30 1 Au 6 5 2 -2 1 F dxy 6.237 2 1 0 21 + 442 30 1 Au 7 5 2 -1 1 F dyz 6.237 2 1 0 22 + 443 30 1 Au 8 5 2 0 1 F dz2 6.237 2 1 0 23 + 444 30 1 Au 9 5 2 1 1 F dxz 6.237 2 1 0 24 + 445 30 1 Au 10 5 2 2 1 F dx2-y2 6.237 2 1 0 25 + 446 30 1 Au 11 5 2 -2 2 F dxy 2.353 2 1 0 26 + 447 30 1 Au 12 5 2 -1 2 F dyz 2.353 2 1 0 27 + 448 30 1 Au 13 5 2 0 2 F dz2 2.353 2 1 0 28 + 449 30 1 Au 14 5 2 1 2 F dxz 2.353 2 1 0 29 + 450 30 1 Au 15 5 2 2 2 F dx2-y2 2.353 2 1 0 30 + 451 31 1 Au 1 6 0 0 1 F s 6.557 2 1 0 31 + 452 31 1 Au 2 6 0 0 2 F s 4.181 2 1 0 32 + 453 31 1 Au 3 6 1 -1 1 F py 6.893 2 1 0 33 + 454 31 1 Au 4 6 1 0 1 F pz 6.893 2 1 0 34 + 455 31 1 Au 5 6 1 1 1 F px 6.893 2 1 0 35 + 456 31 1 Au 6 5 2 -2 1 F dxy 6.237 2 1 0 36 + 457 31 1 Au 7 5 2 -1 1 F dyz 6.237 2 1 0 37 + 458 31 1 Au 8 5 2 0 1 F dz2 6.237 2 1 0 38 + 459 31 1 Au 9 5 2 1 1 F dxz 6.237 2 1 0 39 + 460 31 1 Au 10 5 2 2 1 F dx2-y2 6.237 2 1 0 40 + 461 31 1 Au 11 5 2 -2 2 F dxy 2.353 2 1 0 41 + 462 31 1 Au 12 5 2 -1 2 F dyz 2.353 2 1 0 42 + 463 31 1 Au 13 5 2 0 2 F dz2 2.353 2 1 0 43 + 464 31 1 Au 14 5 2 1 2 F dxz 2.353 2 1 0 44 + 465 31 1 Au 15 5 2 2 2 F dx2-y2 2.353 2 1 0 45 + 466 32 1 Au 1 6 0 0 1 F s 6.557 2 1 0 46 + 467 32 1 Au 2 6 0 0 2 F s 4.181 2 1 0 47 + 468 32 1 Au 3 6 1 -1 1 F py 6.893 2 1 0 48 + 469 32 1 Au 4 6 1 0 1 F pz 6.893 2 1 0 49 + 470 32 1 Au 5 6 1 1 1 F px 6.893 2 1 0 50 + 471 32 1 Au 6 5 2 -2 1 F dxy 6.237 2 1 0 51 + 472 32 1 Au 7 5 2 -1 1 F dyz 6.237 2 1 0 52 + 473 32 1 Au 8 5 2 0 1 F dz2 6.237 2 1 0 53 + 474 32 1 Au 9 5 2 1 1 F dxz 6.237 2 1 0 54 + 475 32 1 Au 10 5 2 2 1 F dx2-y2 6.237 2 1 0 55 + 476 32 1 Au 11 5 2 -2 2 F dxy 2.353 2 1 0 56 + 477 32 1 Au 12 5 2 -1 2 F dyz 2.353 2 1 0 57 + 478 32 1 Au 13 5 2 0 2 F dz2 2.353 2 1 0 58 + 479 32 1 Au 14 5 2 1 2 F dxz 2.353 2 1 0 59 + 480 32 1 Au 15 5 2 2 2 F dx2-y2 2.353 2 1 0 60 + 481 33 1 Au 1 6 0 0 1 F s 6.557 -2 1 0 1 + 482 33 1 Au 2 6 0 0 2 F s 4.181 -2 1 0 2 + 483 33 1 Au 3 6 1 -1 1 F py 6.893 -2 1 0 3 + 484 33 1 Au 4 6 1 0 1 F pz 6.893 -2 1 0 4 + 485 33 1 Au 5 6 1 1 1 F px 6.893 -2 1 0 5 + 486 33 1 Au 6 5 2 -2 1 F dxy 6.237 -2 1 0 6 + 487 33 1 Au 7 5 2 -1 1 F dyz 6.237 -2 1 0 7 + 488 33 1 Au 8 5 2 0 1 F dz2 6.237 -2 1 0 8 + 489 33 1 Au 9 5 2 1 1 F dxz 6.237 -2 1 0 9 + 490 33 1 Au 10 5 2 2 1 F dx2-y2 6.237 -2 1 0 10 + 491 33 1 Au 11 5 2 -2 2 F dxy 2.353 -2 1 0 11 + 492 33 1 Au 12 5 2 -1 2 F dyz 2.353 -2 1 0 12 + 493 33 1 Au 13 5 2 0 2 F dz2 2.353 -2 1 0 13 + 494 33 1 Au 14 5 2 1 2 F dxz 2.353 -2 1 0 14 + 495 33 1 Au 15 5 2 2 2 F dx2-y2 2.353 -2 1 0 15 + 496 34 1 Au 1 6 0 0 1 F s 6.557 -2 1 0 16 + 497 34 1 Au 2 6 0 0 2 F s 4.181 -2 1 0 17 + 498 34 1 Au 3 6 1 -1 1 F py 6.893 -2 1 0 18 + 499 34 1 Au 4 6 1 0 1 F pz 6.893 -2 1 0 19 + 500 34 1 Au 5 6 1 1 1 F px 6.893 -2 1 0 20 + 501 34 1 Au 6 5 2 -2 1 F dxy 6.237 -2 1 0 21 + 502 34 1 Au 7 5 2 -1 1 F dyz 6.237 -2 1 0 22 + 503 34 1 Au 8 5 2 0 1 F dz2 6.237 -2 1 0 23 + 504 34 1 Au 9 5 2 1 1 F dxz 6.237 -2 1 0 24 + 505 34 1 Au 10 5 2 2 1 F dx2-y2 6.237 -2 1 0 25 + 506 34 1 Au 11 5 2 -2 2 F dxy 2.353 -2 1 0 26 + 507 34 1 Au 12 5 2 -1 2 F dyz 2.353 -2 1 0 27 + 508 34 1 Au 13 5 2 0 2 F dz2 2.353 -2 1 0 28 + 509 34 1 Au 14 5 2 1 2 F dxz 2.353 -2 1 0 29 + 510 34 1 Au 15 5 2 2 2 F dx2-y2 2.353 -2 1 0 30 + 511 35 1 Au 1 6 0 0 1 F s 6.557 -2 1 0 31 + 512 35 1 Au 2 6 0 0 2 F s 4.181 -2 1 0 32 + 513 35 1 Au 3 6 1 -1 1 F py 6.893 -2 1 0 33 + 514 35 1 Au 4 6 1 0 1 F pz 6.893 -2 1 0 34 + 515 35 1 Au 5 6 1 1 1 F px 6.893 -2 1 0 35 + 516 35 1 Au 6 5 2 -2 1 F dxy 6.237 -2 1 0 36 + 517 35 1 Au 7 5 2 -1 1 F dyz 6.237 -2 1 0 37 + 518 35 1 Au 8 5 2 0 1 F dz2 6.237 -2 1 0 38 + 519 35 1 Au 9 5 2 1 1 F dxz 6.237 -2 1 0 39 + 520 35 1 Au 10 5 2 2 1 F dx2-y2 6.237 -2 1 0 40 + 521 35 1 Au 11 5 2 -2 2 F dxy 2.353 -2 1 0 41 + 522 35 1 Au 12 5 2 -1 2 F dyz 2.353 -2 1 0 42 + 523 35 1 Au 13 5 2 0 2 F dz2 2.353 -2 1 0 43 + 524 35 1 Au 14 5 2 1 2 F dxz 2.353 -2 1 0 44 + 525 35 1 Au 15 5 2 2 2 F dx2-y2 2.353 -2 1 0 45 + 526 36 1 Au 1 6 0 0 1 F s 6.557 -2 1 0 46 + 527 36 1 Au 2 6 0 0 2 F s 4.181 -2 1 0 47 + 528 36 1 Au 3 6 1 -1 1 F py 6.893 -2 1 0 48 + 529 36 1 Au 4 6 1 0 1 F pz 6.893 -2 1 0 49 + 530 36 1 Au 5 6 1 1 1 F px 6.893 -2 1 0 50 + 531 36 1 Au 6 5 2 -2 1 F dxy 6.237 -2 1 0 51 + 532 36 1 Au 7 5 2 -1 1 F dyz 6.237 -2 1 0 52 + 533 36 1 Au 8 5 2 0 1 F dz2 6.237 -2 1 0 53 + 534 36 1 Au 9 5 2 1 1 F dxz 6.237 -2 1 0 54 + 535 36 1 Au 10 5 2 2 1 F dx2-y2 6.237 -2 1 0 55 + 536 36 1 Au 11 5 2 -2 2 F dxy 2.353 -2 1 0 56 + 537 36 1 Au 12 5 2 -1 2 F dyz 2.353 -2 1 0 57 + 538 36 1 Au 13 5 2 0 2 F dz2 2.353 -2 1 0 58 + 539 36 1 Au 14 5 2 1 2 F dxz 2.353 -2 1 0 59 + 540 36 1 Au 15 5 2 2 2 F dx2-y2 2.353 -2 1 0 60 + 541 37 1 Au 1 6 0 0 1 F s 6.557 -1 1 0 1 + 542 37 1 Au 2 6 0 0 2 F s 4.181 -1 1 0 2 + 543 37 1 Au 3 6 1 -1 1 F py 6.893 -1 1 0 3 + 544 37 1 Au 4 6 1 0 1 F pz 6.893 -1 1 0 4 + 545 37 1 Au 5 6 1 1 1 F px 6.893 -1 1 0 5 + 546 37 1 Au 6 5 2 -2 1 F dxy 6.237 -1 1 0 6 + 547 37 1 Au 7 5 2 -1 1 F dyz 6.237 -1 1 0 7 + 548 37 1 Au 8 5 2 0 1 F dz2 6.237 -1 1 0 8 + 549 37 1 Au 9 5 2 1 1 F dxz 6.237 -1 1 0 9 + 550 37 1 Au 10 5 2 2 1 F dx2-y2 6.237 -1 1 0 10 + 551 37 1 Au 11 5 2 -2 2 F dxy 2.353 -1 1 0 11 + 552 37 1 Au 12 5 2 -1 2 F dyz 2.353 -1 1 0 12 + 553 37 1 Au 13 5 2 0 2 F dz2 2.353 -1 1 0 13 + 554 37 1 Au 14 5 2 1 2 F dxz 2.353 -1 1 0 14 + 555 37 1 Au 15 5 2 2 2 F dx2-y2 2.353 -1 1 0 15 + 556 38 1 Au 1 6 0 0 1 F s 6.557 -1 1 0 16 + 557 38 1 Au 2 6 0 0 2 F s 4.181 -1 1 0 17 + 558 38 1 Au 3 6 1 -1 1 F py 6.893 -1 1 0 18 + 559 38 1 Au 4 6 1 0 1 F pz 6.893 -1 1 0 19 + 560 38 1 Au 5 6 1 1 1 F px 6.893 -1 1 0 20 + 561 38 1 Au 6 5 2 -2 1 F dxy 6.237 -1 1 0 21 + 562 38 1 Au 7 5 2 -1 1 F dyz 6.237 -1 1 0 22 + 563 38 1 Au 8 5 2 0 1 F dz2 6.237 -1 1 0 23 + 564 38 1 Au 9 5 2 1 1 F dxz 6.237 -1 1 0 24 + 565 38 1 Au 10 5 2 2 1 F dx2-y2 6.237 -1 1 0 25 + 566 38 1 Au 11 5 2 -2 2 F dxy 2.353 -1 1 0 26 + 567 38 1 Au 12 5 2 -1 2 F dyz 2.353 -1 1 0 27 + 568 38 1 Au 13 5 2 0 2 F dz2 2.353 -1 1 0 28 + 569 38 1 Au 14 5 2 1 2 F dxz 2.353 -1 1 0 29 + 570 38 1 Au 15 5 2 2 2 F dx2-y2 2.353 -1 1 0 30 + 571 39 1 Au 1 6 0 0 1 F s 6.557 -1 1 0 31 + 572 39 1 Au 2 6 0 0 2 F s 4.181 -1 1 0 32 + 573 39 1 Au 3 6 1 -1 1 F py 6.893 -1 1 0 33 + 574 39 1 Au 4 6 1 0 1 F pz 6.893 -1 1 0 34 + 575 39 1 Au 5 6 1 1 1 F px 6.893 -1 1 0 35 + 576 39 1 Au 6 5 2 -2 1 F dxy 6.237 -1 1 0 36 + 577 39 1 Au 7 5 2 -1 1 F dyz 6.237 -1 1 0 37 + 578 39 1 Au 8 5 2 0 1 F dz2 6.237 -1 1 0 38 + 579 39 1 Au 9 5 2 1 1 F dxz 6.237 -1 1 0 39 + 580 39 1 Au 10 5 2 2 1 F dx2-y2 6.237 -1 1 0 40 + 581 39 1 Au 11 5 2 -2 2 F dxy 2.353 -1 1 0 41 + 582 39 1 Au 12 5 2 -1 2 F dyz 2.353 -1 1 0 42 + 583 39 1 Au 13 5 2 0 2 F dz2 2.353 -1 1 0 43 + 584 39 1 Au 14 5 2 1 2 F dxz 2.353 -1 1 0 44 + 585 39 1 Au 15 5 2 2 2 F dx2-y2 2.353 -1 1 0 45 + 586 40 1 Au 1 6 0 0 1 F s 6.557 -1 1 0 46 + 587 40 1 Au 2 6 0 0 2 F s 4.181 -1 1 0 47 + 588 40 1 Au 3 6 1 -1 1 F py 6.893 -1 1 0 48 + 589 40 1 Au 4 6 1 0 1 F pz 6.893 -1 1 0 49 + 590 40 1 Au 5 6 1 1 1 F px 6.893 -1 1 0 50 + 591 40 1 Au 6 5 2 -2 1 F dxy 6.237 -1 1 0 51 + 592 40 1 Au 7 5 2 -1 1 F dyz 6.237 -1 1 0 52 + 593 40 1 Au 8 5 2 0 1 F dz2 6.237 -1 1 0 53 + 594 40 1 Au 9 5 2 1 1 F dxz 6.237 -1 1 0 54 + 595 40 1 Au 10 5 2 2 1 F dx2-y2 6.237 -1 1 0 55 + 596 40 1 Au 11 5 2 -2 2 F dxy 2.353 -1 1 0 56 + 597 40 1 Au 12 5 2 -1 2 F dyz 2.353 -1 1 0 57 + 598 40 1 Au 13 5 2 0 2 F dz2 2.353 -1 1 0 58 + 599 40 1 Au 14 5 2 1 2 F dxz 2.353 -1 1 0 59 + 600 40 1 Au 15 5 2 2 2 F dx2-y2 2.353 -1 1 0 60 + 601 41 1 Au 1 6 0 0 1 F s 6.557 0 2 0 1 + 602 41 1 Au 2 6 0 0 2 F s 4.181 0 2 0 2 + 603 41 1 Au 3 6 1 -1 1 F py 6.893 0 2 0 3 + 604 41 1 Au 4 6 1 0 1 F pz 6.893 0 2 0 4 + 605 41 1 Au 5 6 1 1 1 F px 6.893 0 2 0 5 + 606 41 1 Au 6 5 2 -2 1 F dxy 6.237 0 2 0 6 + 607 41 1 Au 7 5 2 -1 1 F dyz 6.237 0 2 0 7 + 608 41 1 Au 8 5 2 0 1 F dz2 6.237 0 2 0 8 + 609 41 1 Au 9 5 2 1 1 F dxz 6.237 0 2 0 9 + 610 41 1 Au 10 5 2 2 1 F dx2-y2 6.237 0 2 0 10 + 611 41 1 Au 11 5 2 -2 2 F dxy 2.353 0 2 0 11 + 612 41 1 Au 12 5 2 -1 2 F dyz 2.353 0 2 0 12 + 613 41 1 Au 13 5 2 0 2 F dz2 2.353 0 2 0 13 + 614 41 1 Au 14 5 2 1 2 F dxz 2.353 0 2 0 14 + 615 41 1 Au 15 5 2 2 2 F dx2-y2 2.353 0 2 0 15 + 616 42 1 Au 1 6 0 0 1 F s 6.557 0 2 0 16 + 617 42 1 Au 2 6 0 0 2 F s 4.181 0 2 0 17 + 618 42 1 Au 3 6 1 -1 1 F py 6.893 0 2 0 18 + 619 42 1 Au 4 6 1 0 1 F pz 6.893 0 2 0 19 + 620 42 1 Au 5 6 1 1 1 F px 6.893 0 2 0 20 + 621 42 1 Au 6 5 2 -2 1 F dxy 6.237 0 2 0 21 + 622 42 1 Au 7 5 2 -1 1 F dyz 6.237 0 2 0 22 + 623 42 1 Au 8 5 2 0 1 F dz2 6.237 0 2 0 23 + 624 42 1 Au 9 5 2 1 1 F dxz 6.237 0 2 0 24 + 625 42 1 Au 10 5 2 2 1 F dx2-y2 6.237 0 2 0 25 + 626 42 1 Au 11 5 2 -2 2 F dxy 2.353 0 2 0 26 + 627 42 1 Au 12 5 2 -1 2 F dyz 2.353 0 2 0 27 + 628 42 1 Au 13 5 2 0 2 F dz2 2.353 0 2 0 28 + 629 42 1 Au 14 5 2 1 2 F dxz 2.353 0 2 0 29 + 630 42 1 Au 15 5 2 2 2 F dx2-y2 2.353 0 2 0 30 + 631 43 1 Au 1 6 0 0 1 F s 6.557 0 2 0 31 + 632 43 1 Au 2 6 0 0 2 F s 4.181 0 2 0 32 + 633 43 1 Au 3 6 1 -1 1 F py 6.893 0 2 0 33 + 634 43 1 Au 4 6 1 0 1 F pz 6.893 0 2 0 34 + 635 43 1 Au 5 6 1 1 1 F px 6.893 0 2 0 35 + 636 43 1 Au 6 5 2 -2 1 F dxy 6.237 0 2 0 36 + 637 43 1 Au 7 5 2 -1 1 F dyz 6.237 0 2 0 37 + 638 43 1 Au 8 5 2 0 1 F dz2 6.237 0 2 0 38 + 639 43 1 Au 9 5 2 1 1 F dxz 6.237 0 2 0 39 + 640 43 1 Au 10 5 2 2 1 F dx2-y2 6.237 0 2 0 40 + 641 43 1 Au 11 5 2 -2 2 F dxy 2.353 0 2 0 41 + 642 43 1 Au 12 5 2 -1 2 F dyz 2.353 0 2 0 42 + 643 43 1 Au 13 5 2 0 2 F dz2 2.353 0 2 0 43 + 644 43 1 Au 14 5 2 1 2 F dxz 2.353 0 2 0 44 + 645 43 1 Au 15 5 2 2 2 F dx2-y2 2.353 0 2 0 45 + 646 44 1 Au 1 6 0 0 1 F s 6.557 0 2 0 46 + 647 44 1 Au 2 6 0 0 2 F s 4.181 0 2 0 47 + 648 44 1 Au 3 6 1 -1 1 F py 6.893 0 2 0 48 + 649 44 1 Au 4 6 1 0 1 F pz 6.893 0 2 0 49 + 650 44 1 Au 5 6 1 1 1 F px 6.893 0 2 0 50 + 651 44 1 Au 6 5 2 -2 1 F dxy 6.237 0 2 0 51 + 652 44 1 Au 7 5 2 -1 1 F dyz 6.237 0 2 0 52 + 653 44 1 Au 8 5 2 0 1 F dz2 6.237 0 2 0 53 + 654 44 1 Au 9 5 2 1 1 F dxz 6.237 0 2 0 54 + 655 44 1 Au 10 5 2 2 1 F dx2-y2 6.237 0 2 0 55 + 656 44 1 Au 11 5 2 -2 2 F dxy 2.353 0 2 0 56 + 657 44 1 Au 12 5 2 -1 2 F dyz 2.353 0 2 0 57 + 658 44 1 Au 13 5 2 0 2 F dz2 2.353 0 2 0 58 + 659 44 1 Au 14 5 2 1 2 F dxz 2.353 0 2 0 59 + 660 44 1 Au 15 5 2 2 2 F dx2-y2 2.353 0 2 0 60 + 661 45 1 Au 1 6 0 0 1 F s 6.557 1 2 0 1 + 662 45 1 Au 2 6 0 0 2 F s 4.181 1 2 0 2 + 663 45 1 Au 3 6 1 -1 1 F py 6.893 1 2 0 3 + 664 45 1 Au 4 6 1 0 1 F pz 6.893 1 2 0 4 + 665 45 1 Au 5 6 1 1 1 F px 6.893 1 2 0 5 + 666 45 1 Au 6 5 2 -2 1 F dxy 6.237 1 2 0 6 + 667 45 1 Au 7 5 2 -1 1 F dyz 6.237 1 2 0 7 + 668 45 1 Au 8 5 2 0 1 F dz2 6.237 1 2 0 8 + 669 45 1 Au 9 5 2 1 1 F dxz 6.237 1 2 0 9 + 670 45 1 Au 10 5 2 2 1 F dx2-y2 6.237 1 2 0 10 + 671 45 1 Au 11 5 2 -2 2 F dxy 2.353 1 2 0 11 + 672 45 1 Au 12 5 2 -1 2 F dyz 2.353 1 2 0 12 + 673 45 1 Au 13 5 2 0 2 F dz2 2.353 1 2 0 13 + 674 45 1 Au 14 5 2 1 2 F dxz 2.353 1 2 0 14 + 675 45 1 Au 15 5 2 2 2 F dx2-y2 2.353 1 2 0 15 + 676 46 1 Au 1 6 0 0 1 F s 6.557 1 2 0 16 + 677 46 1 Au 2 6 0 0 2 F s 4.181 1 2 0 17 + 678 46 1 Au 3 6 1 -1 1 F py 6.893 1 2 0 18 + 679 46 1 Au 4 6 1 0 1 F pz 6.893 1 2 0 19 + 680 46 1 Au 5 6 1 1 1 F px 6.893 1 2 0 20 + 681 46 1 Au 6 5 2 -2 1 F dxy 6.237 1 2 0 21 + 682 46 1 Au 7 5 2 -1 1 F dyz 6.237 1 2 0 22 + 683 46 1 Au 8 5 2 0 1 F dz2 6.237 1 2 0 23 + 684 46 1 Au 9 5 2 1 1 F dxz 6.237 1 2 0 24 + 685 46 1 Au 10 5 2 2 1 F dx2-y2 6.237 1 2 0 25 + 686 46 1 Au 11 5 2 -2 2 F dxy 2.353 1 2 0 26 + 687 46 1 Au 12 5 2 -1 2 F dyz 2.353 1 2 0 27 + 688 46 1 Au 13 5 2 0 2 F dz2 2.353 1 2 0 28 + 689 46 1 Au 14 5 2 1 2 F dxz 2.353 1 2 0 29 + 690 46 1 Au 15 5 2 2 2 F dx2-y2 2.353 1 2 0 30 + 691 47 1 Au 1 6 0 0 1 F s 6.557 1 2 0 31 + 692 47 1 Au 2 6 0 0 2 F s 4.181 1 2 0 32 + 693 47 1 Au 3 6 1 -1 1 F py 6.893 1 2 0 33 + 694 47 1 Au 4 6 1 0 1 F pz 6.893 1 2 0 34 + 695 47 1 Au 5 6 1 1 1 F px 6.893 1 2 0 35 + 696 47 1 Au 6 5 2 -2 1 F dxy 6.237 1 2 0 36 + 697 47 1 Au 7 5 2 -1 1 F dyz 6.237 1 2 0 37 + 698 47 1 Au 8 5 2 0 1 F dz2 6.237 1 2 0 38 + 699 47 1 Au 9 5 2 1 1 F dxz 6.237 1 2 0 39 + 700 47 1 Au 10 5 2 2 1 F dx2-y2 6.237 1 2 0 40 + 701 47 1 Au 11 5 2 -2 2 F dxy 2.353 1 2 0 41 + 702 47 1 Au 12 5 2 -1 2 F dyz 2.353 1 2 0 42 + 703 47 1 Au 13 5 2 0 2 F dz2 2.353 1 2 0 43 + 704 47 1 Au 14 5 2 1 2 F dxz 2.353 1 2 0 44 + 705 47 1 Au 15 5 2 2 2 F dx2-y2 2.353 1 2 0 45 + 706 48 1 Au 1 6 0 0 1 F s 6.557 1 2 0 46 + 707 48 1 Au 2 6 0 0 2 F s 4.181 1 2 0 47 + 708 48 1 Au 3 6 1 -1 1 F py 6.893 1 2 0 48 + 709 48 1 Au 4 6 1 0 1 F pz 6.893 1 2 0 49 + 710 48 1 Au 5 6 1 1 1 F px 6.893 1 2 0 50 + 711 48 1 Au 6 5 2 -2 1 F dxy 6.237 1 2 0 51 + 712 48 1 Au 7 5 2 -1 1 F dyz 6.237 1 2 0 52 + 713 48 1 Au 8 5 2 0 1 F dz2 6.237 1 2 0 53 + 714 48 1 Au 9 5 2 1 1 F dxz 6.237 1 2 0 54 + 715 48 1 Au 10 5 2 2 1 F dx2-y2 6.237 1 2 0 55 + 716 48 1 Au 11 5 2 -2 2 F dxy 2.353 1 2 0 56 + 717 48 1 Au 12 5 2 -1 2 F dyz 2.353 1 2 0 57 + 718 48 1 Au 13 5 2 0 2 F dz2 2.353 1 2 0 58 + 719 48 1 Au 14 5 2 1 2 F dxz 2.353 1 2 0 59 + 720 48 1 Au 15 5 2 2 2 F dx2-y2 2.353 1 2 0 60 + 721 49 1 Au 1 6 0 0 1 F s 6.557 2 2 0 1 + 722 49 1 Au 2 6 0 0 2 F s 4.181 2 2 0 2 + 723 49 1 Au 3 6 1 -1 1 F py 6.893 2 2 0 3 + 724 49 1 Au 4 6 1 0 1 F pz 6.893 2 2 0 4 + 725 49 1 Au 5 6 1 1 1 F px 6.893 2 2 0 5 + 726 49 1 Au 6 5 2 -2 1 F dxy 6.237 2 2 0 6 + 727 49 1 Au 7 5 2 -1 1 F dyz 6.237 2 2 0 7 + 728 49 1 Au 8 5 2 0 1 F dz2 6.237 2 2 0 8 + 729 49 1 Au 9 5 2 1 1 F dxz 6.237 2 2 0 9 + 730 49 1 Au 10 5 2 2 1 F dx2-y2 6.237 2 2 0 10 + 731 49 1 Au 11 5 2 -2 2 F dxy 2.353 2 2 0 11 + 732 49 1 Au 12 5 2 -1 2 F dyz 2.353 2 2 0 12 + 733 49 1 Au 13 5 2 0 2 F dz2 2.353 2 2 0 13 + 734 49 1 Au 14 5 2 1 2 F dxz 2.353 2 2 0 14 + 735 49 1 Au 15 5 2 2 2 F dx2-y2 2.353 2 2 0 15 + 736 50 1 Au 1 6 0 0 1 F s 6.557 2 2 0 16 + 737 50 1 Au 2 6 0 0 2 F s 4.181 2 2 0 17 + 738 50 1 Au 3 6 1 -1 1 F py 6.893 2 2 0 18 + 739 50 1 Au 4 6 1 0 1 F pz 6.893 2 2 0 19 + 740 50 1 Au 5 6 1 1 1 F px 6.893 2 2 0 20 + 741 50 1 Au 6 5 2 -2 1 F dxy 6.237 2 2 0 21 + 742 50 1 Au 7 5 2 -1 1 F dyz 6.237 2 2 0 22 + 743 50 1 Au 8 5 2 0 1 F dz2 6.237 2 2 0 23 + 744 50 1 Au 9 5 2 1 1 F dxz 6.237 2 2 0 24 + 745 50 1 Au 10 5 2 2 1 F dx2-y2 6.237 2 2 0 25 + 746 50 1 Au 11 5 2 -2 2 F dxy 2.353 2 2 0 26 + 747 50 1 Au 12 5 2 -1 2 F dyz 2.353 2 2 0 27 + 748 50 1 Au 13 5 2 0 2 F dz2 2.353 2 2 0 28 + 749 50 1 Au 14 5 2 1 2 F dxz 2.353 2 2 0 29 + 750 50 1 Au 15 5 2 2 2 F dx2-y2 2.353 2 2 0 30 + 751 51 1 Au 1 6 0 0 1 F s 6.557 2 2 0 31 + 752 51 1 Au 2 6 0 0 2 F s 4.181 2 2 0 32 + 753 51 1 Au 3 6 1 -1 1 F py 6.893 2 2 0 33 + 754 51 1 Au 4 6 1 0 1 F pz 6.893 2 2 0 34 + 755 51 1 Au 5 6 1 1 1 F px 6.893 2 2 0 35 + 756 51 1 Au 6 5 2 -2 1 F dxy 6.237 2 2 0 36 + 757 51 1 Au 7 5 2 -1 1 F dyz 6.237 2 2 0 37 + 758 51 1 Au 8 5 2 0 1 F dz2 6.237 2 2 0 38 + 759 51 1 Au 9 5 2 1 1 F dxz 6.237 2 2 0 39 + 760 51 1 Au 10 5 2 2 1 F dx2-y2 6.237 2 2 0 40 + 761 51 1 Au 11 5 2 -2 2 F dxy 2.353 2 2 0 41 + 762 51 1 Au 12 5 2 -1 2 F dyz 2.353 2 2 0 42 + 763 51 1 Au 13 5 2 0 2 F dz2 2.353 2 2 0 43 + 764 51 1 Au 14 5 2 1 2 F dxz 2.353 2 2 0 44 + 765 51 1 Au 15 5 2 2 2 F dx2-y2 2.353 2 2 0 45 + 766 52 1 Au 1 6 0 0 1 F s 6.557 2 2 0 46 + 767 52 1 Au 2 6 0 0 2 F s 4.181 2 2 0 47 + 768 52 1 Au 3 6 1 -1 1 F py 6.893 2 2 0 48 + 769 52 1 Au 4 6 1 0 1 F pz 6.893 2 2 0 49 + 770 52 1 Au 5 6 1 1 1 F px 6.893 2 2 0 50 + 771 52 1 Au 6 5 2 -2 1 F dxy 6.237 2 2 0 51 + 772 52 1 Au 7 5 2 -1 1 F dyz 6.237 2 2 0 52 + 773 52 1 Au 8 5 2 0 1 F dz2 6.237 2 2 0 53 + 774 52 1 Au 9 5 2 1 1 F dxz 6.237 2 2 0 54 + 775 52 1 Au 10 5 2 2 1 F dx2-y2 6.237 2 2 0 55 + 776 52 1 Au 11 5 2 -2 2 F dxy 2.353 2 2 0 56 + 777 52 1 Au 12 5 2 -1 2 F dyz 2.353 2 2 0 57 + 778 52 1 Au 13 5 2 0 2 F dz2 2.353 2 2 0 58 + 779 52 1 Au 14 5 2 1 2 F dxz 2.353 2 2 0 59 + 780 52 1 Au 15 5 2 2 2 F dx2-y2 2.353 2 2 0 60 + 781 53 1 Au 1 6 0 0 1 F s 6.557 -2 2 0 1 + 782 53 1 Au 2 6 0 0 2 F s 4.181 -2 2 0 2 + 783 53 1 Au 3 6 1 -1 1 F py 6.893 -2 2 0 3 + 784 53 1 Au 4 6 1 0 1 F pz 6.893 -2 2 0 4 + 785 53 1 Au 5 6 1 1 1 F px 6.893 -2 2 0 5 + 786 53 1 Au 6 5 2 -2 1 F dxy 6.237 -2 2 0 6 + 787 53 1 Au 7 5 2 -1 1 F dyz 6.237 -2 2 0 7 + 788 53 1 Au 8 5 2 0 1 F dz2 6.237 -2 2 0 8 + 789 53 1 Au 9 5 2 1 1 F dxz 6.237 -2 2 0 9 + 790 53 1 Au 10 5 2 2 1 F dx2-y2 6.237 -2 2 0 10 + 791 53 1 Au 11 5 2 -2 2 F dxy 2.353 -2 2 0 11 + 792 53 1 Au 12 5 2 -1 2 F dyz 2.353 -2 2 0 12 + 793 53 1 Au 13 5 2 0 2 F dz2 2.353 -2 2 0 13 + 794 53 1 Au 14 5 2 1 2 F dxz 2.353 -2 2 0 14 + 795 53 1 Au 15 5 2 2 2 F dx2-y2 2.353 -2 2 0 15 + 796 54 1 Au 1 6 0 0 1 F s 6.557 -2 2 0 16 + 797 54 1 Au 2 6 0 0 2 F s 4.181 -2 2 0 17 + 798 54 1 Au 3 6 1 -1 1 F py 6.893 -2 2 0 18 + 799 54 1 Au 4 6 1 0 1 F pz 6.893 -2 2 0 19 + 800 54 1 Au 5 6 1 1 1 F px 6.893 -2 2 0 20 + 801 54 1 Au 6 5 2 -2 1 F dxy 6.237 -2 2 0 21 + 802 54 1 Au 7 5 2 -1 1 F dyz 6.237 -2 2 0 22 + 803 54 1 Au 8 5 2 0 1 F dz2 6.237 -2 2 0 23 + 804 54 1 Au 9 5 2 1 1 F dxz 6.237 -2 2 0 24 + 805 54 1 Au 10 5 2 2 1 F dx2-y2 6.237 -2 2 0 25 + 806 54 1 Au 11 5 2 -2 2 F dxy 2.353 -2 2 0 26 + 807 54 1 Au 12 5 2 -1 2 F dyz 2.353 -2 2 0 27 + 808 54 1 Au 13 5 2 0 2 F dz2 2.353 -2 2 0 28 + 809 54 1 Au 14 5 2 1 2 F dxz 2.353 -2 2 0 29 + 810 54 1 Au 15 5 2 2 2 F dx2-y2 2.353 -2 2 0 30 + 811 55 1 Au 1 6 0 0 1 F s 6.557 -2 2 0 31 + 812 55 1 Au 2 6 0 0 2 F s 4.181 -2 2 0 32 + 813 55 1 Au 3 6 1 -1 1 F py 6.893 -2 2 0 33 + 814 55 1 Au 4 6 1 0 1 F pz 6.893 -2 2 0 34 + 815 55 1 Au 5 6 1 1 1 F px 6.893 -2 2 0 35 + 816 55 1 Au 6 5 2 -2 1 F dxy 6.237 -2 2 0 36 + 817 55 1 Au 7 5 2 -1 1 F dyz 6.237 -2 2 0 37 + 818 55 1 Au 8 5 2 0 1 F dz2 6.237 -2 2 0 38 + 819 55 1 Au 9 5 2 1 1 F dxz 6.237 -2 2 0 39 + 820 55 1 Au 10 5 2 2 1 F dx2-y2 6.237 -2 2 0 40 + 821 55 1 Au 11 5 2 -2 2 F dxy 2.353 -2 2 0 41 + 822 55 1 Au 12 5 2 -1 2 F dyz 2.353 -2 2 0 42 + 823 55 1 Au 13 5 2 0 2 F dz2 2.353 -2 2 0 43 + 824 55 1 Au 14 5 2 1 2 F dxz 2.353 -2 2 0 44 + 825 55 1 Au 15 5 2 2 2 F dx2-y2 2.353 -2 2 0 45 + 826 56 1 Au 1 6 0 0 1 F s 6.557 -2 2 0 46 + 827 56 1 Au 2 6 0 0 2 F s 4.181 -2 2 0 47 + 828 56 1 Au 3 6 1 -1 1 F py 6.893 -2 2 0 48 + 829 56 1 Au 4 6 1 0 1 F pz 6.893 -2 2 0 49 + 830 56 1 Au 5 6 1 1 1 F px 6.893 -2 2 0 50 + 831 56 1 Au 6 5 2 -2 1 F dxy 6.237 -2 2 0 51 + 832 56 1 Au 7 5 2 -1 1 F dyz 6.237 -2 2 0 52 + 833 56 1 Au 8 5 2 0 1 F dz2 6.237 -2 2 0 53 + 834 56 1 Au 9 5 2 1 1 F dxz 6.237 -2 2 0 54 + 835 56 1 Au 10 5 2 2 1 F dx2-y2 6.237 -2 2 0 55 + 836 56 1 Au 11 5 2 -2 2 F dxy 2.353 -2 2 0 56 + 837 56 1 Au 12 5 2 -1 2 F dyz 2.353 -2 2 0 57 + 838 56 1 Au 13 5 2 0 2 F dz2 2.353 -2 2 0 58 + 839 56 1 Au 14 5 2 1 2 F dxz 2.353 -2 2 0 59 + 840 56 1 Au 15 5 2 2 2 F dx2-y2 2.353 -2 2 0 60 + 841 57 1 Au 1 6 0 0 1 F s 6.557 -1 2 0 1 + 842 57 1 Au 2 6 0 0 2 F s 4.181 -1 2 0 2 + 843 57 1 Au 3 6 1 -1 1 F py 6.893 -1 2 0 3 + 844 57 1 Au 4 6 1 0 1 F pz 6.893 -1 2 0 4 + 845 57 1 Au 5 6 1 1 1 F px 6.893 -1 2 0 5 + 846 57 1 Au 6 5 2 -2 1 F dxy 6.237 -1 2 0 6 + 847 57 1 Au 7 5 2 -1 1 F dyz 6.237 -1 2 0 7 + 848 57 1 Au 8 5 2 0 1 F dz2 6.237 -1 2 0 8 + 849 57 1 Au 9 5 2 1 1 F dxz 6.237 -1 2 0 9 + 850 57 1 Au 10 5 2 2 1 F dx2-y2 6.237 -1 2 0 10 + 851 57 1 Au 11 5 2 -2 2 F dxy 2.353 -1 2 0 11 + 852 57 1 Au 12 5 2 -1 2 F dyz 2.353 -1 2 0 12 + 853 57 1 Au 13 5 2 0 2 F dz2 2.353 -1 2 0 13 + 854 57 1 Au 14 5 2 1 2 F dxz 2.353 -1 2 0 14 + 855 57 1 Au 15 5 2 2 2 F dx2-y2 2.353 -1 2 0 15 + 856 58 1 Au 1 6 0 0 1 F s 6.557 -1 2 0 16 + 857 58 1 Au 2 6 0 0 2 F s 4.181 -1 2 0 17 + 858 58 1 Au 3 6 1 -1 1 F py 6.893 -1 2 0 18 + 859 58 1 Au 4 6 1 0 1 F pz 6.893 -1 2 0 19 + 860 58 1 Au 5 6 1 1 1 F px 6.893 -1 2 0 20 + 861 58 1 Au 6 5 2 -2 1 F dxy 6.237 -1 2 0 21 + 862 58 1 Au 7 5 2 -1 1 F dyz 6.237 -1 2 0 22 + 863 58 1 Au 8 5 2 0 1 F dz2 6.237 -1 2 0 23 + 864 58 1 Au 9 5 2 1 1 F dxz 6.237 -1 2 0 24 + 865 58 1 Au 10 5 2 2 1 F dx2-y2 6.237 -1 2 0 25 + 866 58 1 Au 11 5 2 -2 2 F dxy 2.353 -1 2 0 26 + 867 58 1 Au 12 5 2 -1 2 F dyz 2.353 -1 2 0 27 + 868 58 1 Au 13 5 2 0 2 F dz2 2.353 -1 2 0 28 + 869 58 1 Au 14 5 2 1 2 F dxz 2.353 -1 2 0 29 + 870 58 1 Au 15 5 2 2 2 F dx2-y2 2.353 -1 2 0 30 + 871 59 1 Au 1 6 0 0 1 F s 6.557 -1 2 0 31 + 872 59 1 Au 2 6 0 0 2 F s 4.181 -1 2 0 32 + 873 59 1 Au 3 6 1 -1 1 F py 6.893 -1 2 0 33 + 874 59 1 Au 4 6 1 0 1 F pz 6.893 -1 2 0 34 + 875 59 1 Au 5 6 1 1 1 F px 6.893 -1 2 0 35 + 876 59 1 Au 6 5 2 -2 1 F dxy 6.237 -1 2 0 36 + 877 59 1 Au 7 5 2 -1 1 F dyz 6.237 -1 2 0 37 + 878 59 1 Au 8 5 2 0 1 F dz2 6.237 -1 2 0 38 + 879 59 1 Au 9 5 2 1 1 F dxz 6.237 -1 2 0 39 + 880 59 1 Au 10 5 2 2 1 F dx2-y2 6.237 -1 2 0 40 + 881 59 1 Au 11 5 2 -2 2 F dxy 2.353 -1 2 0 41 + 882 59 1 Au 12 5 2 -1 2 F dyz 2.353 -1 2 0 42 + 883 59 1 Au 13 5 2 0 2 F dz2 2.353 -1 2 0 43 + 884 59 1 Au 14 5 2 1 2 F dxz 2.353 -1 2 0 44 + 885 59 1 Au 15 5 2 2 2 F dx2-y2 2.353 -1 2 0 45 + 886 60 1 Au 1 6 0 0 1 F s 6.557 -1 2 0 46 + 887 60 1 Au 2 6 0 0 2 F s 4.181 -1 2 0 47 + 888 60 1 Au 3 6 1 -1 1 F py 6.893 -1 2 0 48 + 889 60 1 Au 4 6 1 0 1 F pz 6.893 -1 2 0 49 + 890 60 1 Au 5 6 1 1 1 F px 6.893 -1 2 0 50 + 891 60 1 Au 6 5 2 -2 1 F dxy 6.237 -1 2 0 51 + 892 60 1 Au 7 5 2 -1 1 F dyz 6.237 -1 2 0 52 + 893 60 1 Au 8 5 2 0 1 F dz2 6.237 -1 2 0 53 + 894 60 1 Au 9 5 2 1 1 F dxz 6.237 -1 2 0 54 + 895 60 1 Au 10 5 2 2 1 F dx2-y2 6.237 -1 2 0 55 + 896 60 1 Au 11 5 2 -2 2 F dxy 2.353 -1 2 0 56 + 897 60 1 Au 12 5 2 -1 2 F dyz 2.353 -1 2 0 57 + 898 60 1 Au 13 5 2 0 2 F dz2 2.353 -1 2 0 58 + 899 60 1 Au 14 5 2 1 2 F dxz 2.353 -1 2 0 59 + 900 60 1 Au 15 5 2 2 2 F dx2-y2 2.353 -1 2 0 60 + 901 61 1 Au 1 6 0 0 1 F s 6.557 0 -2 0 1 + 902 61 1 Au 2 6 0 0 2 F s 4.181 0 -2 0 2 + 903 61 1 Au 3 6 1 -1 1 F py 6.893 0 -2 0 3 + 904 61 1 Au 4 6 1 0 1 F pz 6.893 0 -2 0 4 + 905 61 1 Au 5 6 1 1 1 F px 6.893 0 -2 0 5 + 906 61 1 Au 6 5 2 -2 1 F dxy 6.237 0 -2 0 6 + 907 61 1 Au 7 5 2 -1 1 F dyz 6.237 0 -2 0 7 + 908 61 1 Au 8 5 2 0 1 F dz2 6.237 0 -2 0 8 + 909 61 1 Au 9 5 2 1 1 F dxz 6.237 0 -2 0 9 + 910 61 1 Au 10 5 2 2 1 F dx2-y2 6.237 0 -2 0 10 + 911 61 1 Au 11 5 2 -2 2 F dxy 2.353 0 -2 0 11 + 912 61 1 Au 12 5 2 -1 2 F dyz 2.353 0 -2 0 12 + 913 61 1 Au 13 5 2 0 2 F dz2 2.353 0 -2 0 13 + 914 61 1 Au 14 5 2 1 2 F dxz 2.353 0 -2 0 14 + 915 61 1 Au 15 5 2 2 2 F dx2-y2 2.353 0 -2 0 15 + 916 62 1 Au 1 6 0 0 1 F s 6.557 0 -2 0 16 + 917 62 1 Au 2 6 0 0 2 F s 4.181 0 -2 0 17 + 918 62 1 Au 3 6 1 -1 1 F py 6.893 0 -2 0 18 + 919 62 1 Au 4 6 1 0 1 F pz 6.893 0 -2 0 19 + 920 62 1 Au 5 6 1 1 1 F px 6.893 0 -2 0 20 + 921 62 1 Au 6 5 2 -2 1 F dxy 6.237 0 -2 0 21 + 922 62 1 Au 7 5 2 -1 1 F dyz 6.237 0 -2 0 22 + 923 62 1 Au 8 5 2 0 1 F dz2 6.237 0 -2 0 23 + 924 62 1 Au 9 5 2 1 1 F dxz 6.237 0 -2 0 24 + 925 62 1 Au 10 5 2 2 1 F dx2-y2 6.237 0 -2 0 25 + 926 62 1 Au 11 5 2 -2 2 F dxy 2.353 0 -2 0 26 + 927 62 1 Au 12 5 2 -1 2 F dyz 2.353 0 -2 0 27 + 928 62 1 Au 13 5 2 0 2 F dz2 2.353 0 -2 0 28 + 929 62 1 Au 14 5 2 1 2 F dxz 2.353 0 -2 0 29 + 930 62 1 Au 15 5 2 2 2 F dx2-y2 2.353 0 -2 0 30 + 931 63 1 Au 1 6 0 0 1 F s 6.557 0 -2 0 31 + 932 63 1 Au 2 6 0 0 2 F s 4.181 0 -2 0 32 + 933 63 1 Au 3 6 1 -1 1 F py 6.893 0 -2 0 33 + 934 63 1 Au 4 6 1 0 1 F pz 6.893 0 -2 0 34 + 935 63 1 Au 5 6 1 1 1 F px 6.893 0 -2 0 35 + 936 63 1 Au 6 5 2 -2 1 F dxy 6.237 0 -2 0 36 + 937 63 1 Au 7 5 2 -1 1 F dyz 6.237 0 -2 0 37 + 938 63 1 Au 8 5 2 0 1 F dz2 6.237 0 -2 0 38 + 939 63 1 Au 9 5 2 1 1 F dxz 6.237 0 -2 0 39 + 940 63 1 Au 10 5 2 2 1 F dx2-y2 6.237 0 -2 0 40 + 941 63 1 Au 11 5 2 -2 2 F dxy 2.353 0 -2 0 41 + 942 63 1 Au 12 5 2 -1 2 F dyz 2.353 0 -2 0 42 + 943 63 1 Au 13 5 2 0 2 F dz2 2.353 0 -2 0 43 + 944 63 1 Au 14 5 2 1 2 F dxz 2.353 0 -2 0 44 + 945 63 1 Au 15 5 2 2 2 F dx2-y2 2.353 0 -2 0 45 + 946 64 1 Au 1 6 0 0 1 F s 6.557 0 -2 0 46 + 947 64 1 Au 2 6 0 0 2 F s 4.181 0 -2 0 47 + 948 64 1 Au 3 6 1 -1 1 F py 6.893 0 -2 0 48 + 949 64 1 Au 4 6 1 0 1 F pz 6.893 0 -2 0 49 + 950 64 1 Au 5 6 1 1 1 F px 6.893 0 -2 0 50 + 951 64 1 Au 6 5 2 -2 1 F dxy 6.237 0 -2 0 51 + 952 64 1 Au 7 5 2 -1 1 F dyz 6.237 0 -2 0 52 + 953 64 1 Au 8 5 2 0 1 F dz2 6.237 0 -2 0 53 + 954 64 1 Au 9 5 2 1 1 F dxz 6.237 0 -2 0 54 + 955 64 1 Au 10 5 2 2 1 F dx2-y2 6.237 0 -2 0 55 + 956 64 1 Au 11 5 2 -2 2 F dxy 2.353 0 -2 0 56 + 957 64 1 Au 12 5 2 -1 2 F dyz 2.353 0 -2 0 57 + 958 64 1 Au 13 5 2 0 2 F dz2 2.353 0 -2 0 58 + 959 64 1 Au 14 5 2 1 2 F dxz 2.353 0 -2 0 59 + 960 64 1 Au 15 5 2 2 2 F dx2-y2 2.353 0 -2 0 60 + 961 65 1 Au 1 6 0 0 1 F s 6.557 1 -2 0 1 + 962 65 1 Au 2 6 0 0 2 F s 4.181 1 -2 0 2 + 963 65 1 Au 3 6 1 -1 1 F py 6.893 1 -2 0 3 + 964 65 1 Au 4 6 1 0 1 F pz 6.893 1 -2 0 4 + 965 65 1 Au 5 6 1 1 1 F px 6.893 1 -2 0 5 + 966 65 1 Au 6 5 2 -2 1 F dxy 6.237 1 -2 0 6 + 967 65 1 Au 7 5 2 -1 1 F dyz 6.237 1 -2 0 7 + 968 65 1 Au 8 5 2 0 1 F dz2 6.237 1 -2 0 8 + 969 65 1 Au 9 5 2 1 1 F dxz 6.237 1 -2 0 9 + 970 65 1 Au 10 5 2 2 1 F dx2-y2 6.237 1 -2 0 10 + 971 65 1 Au 11 5 2 -2 2 F dxy 2.353 1 -2 0 11 + 972 65 1 Au 12 5 2 -1 2 F dyz 2.353 1 -2 0 12 + 973 65 1 Au 13 5 2 0 2 F dz2 2.353 1 -2 0 13 + 974 65 1 Au 14 5 2 1 2 F dxz 2.353 1 -2 0 14 + 975 65 1 Au 15 5 2 2 2 F dx2-y2 2.353 1 -2 0 15 + 976 66 1 Au 1 6 0 0 1 F s 6.557 1 -2 0 16 + 977 66 1 Au 2 6 0 0 2 F s 4.181 1 -2 0 17 + 978 66 1 Au 3 6 1 -1 1 F py 6.893 1 -2 0 18 + 979 66 1 Au 4 6 1 0 1 F pz 6.893 1 -2 0 19 + 980 66 1 Au 5 6 1 1 1 F px 6.893 1 -2 0 20 + 981 66 1 Au 6 5 2 -2 1 F dxy 6.237 1 -2 0 21 + 982 66 1 Au 7 5 2 -1 1 F dyz 6.237 1 -2 0 22 + 983 66 1 Au 8 5 2 0 1 F dz2 6.237 1 -2 0 23 + 984 66 1 Au 9 5 2 1 1 F dxz 6.237 1 -2 0 24 + 985 66 1 Au 10 5 2 2 1 F dx2-y2 6.237 1 -2 0 25 + 986 66 1 Au 11 5 2 -2 2 F dxy 2.353 1 -2 0 26 + 987 66 1 Au 12 5 2 -1 2 F dyz 2.353 1 -2 0 27 + 988 66 1 Au 13 5 2 0 2 F dz2 2.353 1 -2 0 28 + 989 66 1 Au 14 5 2 1 2 F dxz 2.353 1 -2 0 29 + 990 66 1 Au 15 5 2 2 2 F dx2-y2 2.353 1 -2 0 30 + 991 67 1 Au 1 6 0 0 1 F s 6.557 1 -2 0 31 + 992 67 1 Au 2 6 0 0 2 F s 4.181 1 -2 0 32 + 993 67 1 Au 3 6 1 -1 1 F py 6.893 1 -2 0 33 + 994 67 1 Au 4 6 1 0 1 F pz 6.893 1 -2 0 34 + 995 67 1 Au 5 6 1 1 1 F px 6.893 1 -2 0 35 + 996 67 1 Au 6 5 2 -2 1 F dxy 6.237 1 -2 0 36 + 997 67 1 Au 7 5 2 -1 1 F dyz 6.237 1 -2 0 37 + 998 67 1 Au 8 5 2 0 1 F dz2 6.237 1 -2 0 38 + 999 67 1 Au 9 5 2 1 1 F dxz 6.237 1 -2 0 39 + 1000 67 1 Au 10 5 2 2 1 F dx2-y2 6.237 1 -2 0 40 + 1001 67 1 Au 11 5 2 -2 2 F dxy 2.353 1 -2 0 41 + 1002 67 1 Au 12 5 2 -1 2 F dyz 2.353 1 -2 0 42 + 1003 67 1 Au 13 5 2 0 2 F dz2 2.353 1 -2 0 43 + 1004 67 1 Au 14 5 2 1 2 F dxz 2.353 1 -2 0 44 + 1005 67 1 Au 15 5 2 2 2 F dx2-y2 2.353 1 -2 0 45 + 1006 68 1 Au 1 6 0 0 1 F s 6.557 1 -2 0 46 + 1007 68 1 Au 2 6 0 0 2 F s 4.181 1 -2 0 47 + 1008 68 1 Au 3 6 1 -1 1 F py 6.893 1 -2 0 48 + 1009 68 1 Au 4 6 1 0 1 F pz 6.893 1 -2 0 49 + 1010 68 1 Au 5 6 1 1 1 F px 6.893 1 -2 0 50 + 1011 68 1 Au 6 5 2 -2 1 F dxy 6.237 1 -2 0 51 + 1012 68 1 Au 7 5 2 -1 1 F dyz 6.237 1 -2 0 52 + 1013 68 1 Au 8 5 2 0 1 F dz2 6.237 1 -2 0 53 + 1014 68 1 Au 9 5 2 1 1 F dxz 6.237 1 -2 0 54 + 1015 68 1 Au 10 5 2 2 1 F dx2-y2 6.237 1 -2 0 55 + 1016 68 1 Au 11 5 2 -2 2 F dxy 2.353 1 -2 0 56 + 1017 68 1 Au 12 5 2 -1 2 F dyz 2.353 1 -2 0 57 + 1018 68 1 Au 13 5 2 0 2 F dz2 2.353 1 -2 0 58 + 1019 68 1 Au 14 5 2 1 2 F dxz 2.353 1 -2 0 59 + 1020 68 1 Au 15 5 2 2 2 F dx2-y2 2.353 1 -2 0 60 + 1021 69 1 Au 1 6 0 0 1 F s 6.557 2 -2 0 1 + 1022 69 1 Au 2 6 0 0 2 F s 4.181 2 -2 0 2 + 1023 69 1 Au 3 6 1 -1 1 F py 6.893 2 -2 0 3 + 1024 69 1 Au 4 6 1 0 1 F pz 6.893 2 -2 0 4 + 1025 69 1 Au 5 6 1 1 1 F px 6.893 2 -2 0 5 + 1026 69 1 Au 6 5 2 -2 1 F dxy 6.237 2 -2 0 6 + 1027 69 1 Au 7 5 2 -1 1 F dyz 6.237 2 -2 0 7 + 1028 69 1 Au 8 5 2 0 1 F dz2 6.237 2 -2 0 8 + 1029 69 1 Au 9 5 2 1 1 F dxz 6.237 2 -2 0 9 + 1030 69 1 Au 10 5 2 2 1 F dx2-y2 6.237 2 -2 0 10 + 1031 69 1 Au 11 5 2 -2 2 F dxy 2.353 2 -2 0 11 + 1032 69 1 Au 12 5 2 -1 2 F dyz 2.353 2 -2 0 12 + 1033 69 1 Au 13 5 2 0 2 F dz2 2.353 2 -2 0 13 + 1034 69 1 Au 14 5 2 1 2 F dxz 2.353 2 -2 0 14 + 1035 69 1 Au 15 5 2 2 2 F dx2-y2 2.353 2 -2 0 15 + 1036 70 1 Au 1 6 0 0 1 F s 6.557 2 -2 0 16 + 1037 70 1 Au 2 6 0 0 2 F s 4.181 2 -2 0 17 + 1038 70 1 Au 3 6 1 -1 1 F py 6.893 2 -2 0 18 + 1039 70 1 Au 4 6 1 0 1 F pz 6.893 2 -2 0 19 + 1040 70 1 Au 5 6 1 1 1 F px 6.893 2 -2 0 20 + 1041 70 1 Au 6 5 2 -2 1 F dxy 6.237 2 -2 0 21 + 1042 70 1 Au 7 5 2 -1 1 F dyz 6.237 2 -2 0 22 + 1043 70 1 Au 8 5 2 0 1 F dz2 6.237 2 -2 0 23 + 1044 70 1 Au 9 5 2 1 1 F dxz 6.237 2 -2 0 24 + 1045 70 1 Au 10 5 2 2 1 F dx2-y2 6.237 2 -2 0 25 + 1046 70 1 Au 11 5 2 -2 2 F dxy 2.353 2 -2 0 26 + 1047 70 1 Au 12 5 2 -1 2 F dyz 2.353 2 -2 0 27 + 1048 70 1 Au 13 5 2 0 2 F dz2 2.353 2 -2 0 28 + 1049 70 1 Au 14 5 2 1 2 F dxz 2.353 2 -2 0 29 + 1050 70 1 Au 15 5 2 2 2 F dx2-y2 2.353 2 -2 0 30 + 1051 71 1 Au 1 6 0 0 1 F s 6.557 2 -2 0 31 + 1052 71 1 Au 2 6 0 0 2 F s 4.181 2 -2 0 32 + 1053 71 1 Au 3 6 1 -1 1 F py 6.893 2 -2 0 33 + 1054 71 1 Au 4 6 1 0 1 F pz 6.893 2 -2 0 34 + 1055 71 1 Au 5 6 1 1 1 F px 6.893 2 -2 0 35 + 1056 71 1 Au 6 5 2 -2 1 F dxy 6.237 2 -2 0 36 + 1057 71 1 Au 7 5 2 -1 1 F dyz 6.237 2 -2 0 37 + 1058 71 1 Au 8 5 2 0 1 F dz2 6.237 2 -2 0 38 + 1059 71 1 Au 9 5 2 1 1 F dxz 6.237 2 -2 0 39 + 1060 71 1 Au 10 5 2 2 1 F dx2-y2 6.237 2 -2 0 40 + 1061 71 1 Au 11 5 2 -2 2 F dxy 2.353 2 -2 0 41 + 1062 71 1 Au 12 5 2 -1 2 F dyz 2.353 2 -2 0 42 + 1063 71 1 Au 13 5 2 0 2 F dz2 2.353 2 -2 0 43 + 1064 71 1 Au 14 5 2 1 2 F dxz 2.353 2 -2 0 44 + 1065 71 1 Au 15 5 2 2 2 F dx2-y2 2.353 2 -2 0 45 + 1066 72 1 Au 1 6 0 0 1 F s 6.557 2 -2 0 46 + 1067 72 1 Au 2 6 0 0 2 F s 4.181 2 -2 0 47 + 1068 72 1 Au 3 6 1 -1 1 F py 6.893 2 -2 0 48 + 1069 72 1 Au 4 6 1 0 1 F pz 6.893 2 -2 0 49 + 1070 72 1 Au 5 6 1 1 1 F px 6.893 2 -2 0 50 + 1071 72 1 Au 6 5 2 -2 1 F dxy 6.237 2 -2 0 51 + 1072 72 1 Au 7 5 2 -1 1 F dyz 6.237 2 -2 0 52 + 1073 72 1 Au 8 5 2 0 1 F dz2 6.237 2 -2 0 53 + 1074 72 1 Au 9 5 2 1 1 F dxz 6.237 2 -2 0 54 + 1075 72 1 Au 10 5 2 2 1 F dx2-y2 6.237 2 -2 0 55 + 1076 72 1 Au 11 5 2 -2 2 F dxy 2.353 2 -2 0 56 + 1077 72 1 Au 12 5 2 -1 2 F dyz 2.353 2 -2 0 57 + 1078 72 1 Au 13 5 2 0 2 F dz2 2.353 2 -2 0 58 + 1079 72 1 Au 14 5 2 1 2 F dxz 2.353 2 -2 0 59 + 1080 72 1 Au 15 5 2 2 2 F dx2-y2 2.353 2 -2 0 60 + 1081 73 1 Au 1 6 0 0 1 F s 6.557 -2 -2 0 1 + 1082 73 1 Au 2 6 0 0 2 F s 4.181 -2 -2 0 2 + 1083 73 1 Au 3 6 1 -1 1 F py 6.893 -2 -2 0 3 + 1084 73 1 Au 4 6 1 0 1 F pz 6.893 -2 -2 0 4 + 1085 73 1 Au 5 6 1 1 1 F px 6.893 -2 -2 0 5 + 1086 73 1 Au 6 5 2 -2 1 F dxy 6.237 -2 -2 0 6 + 1087 73 1 Au 7 5 2 -1 1 F dyz 6.237 -2 -2 0 7 + 1088 73 1 Au 8 5 2 0 1 F dz2 6.237 -2 -2 0 8 + 1089 73 1 Au 9 5 2 1 1 F dxz 6.237 -2 -2 0 9 + 1090 73 1 Au 10 5 2 2 1 F dx2-y2 6.237 -2 -2 0 10 + 1091 73 1 Au 11 5 2 -2 2 F dxy 2.353 -2 -2 0 11 + 1092 73 1 Au 12 5 2 -1 2 F dyz 2.353 -2 -2 0 12 + 1093 73 1 Au 13 5 2 0 2 F dz2 2.353 -2 -2 0 13 + 1094 73 1 Au 14 5 2 1 2 F dxz 2.353 -2 -2 0 14 + 1095 73 1 Au 15 5 2 2 2 F dx2-y2 2.353 -2 -2 0 15 + 1096 74 1 Au 1 6 0 0 1 F s 6.557 -2 -2 0 16 + 1097 74 1 Au 2 6 0 0 2 F s 4.181 -2 -2 0 17 + 1098 74 1 Au 3 6 1 -1 1 F py 6.893 -2 -2 0 18 + 1099 74 1 Au 4 6 1 0 1 F pz 6.893 -2 -2 0 19 + 1100 74 1 Au 5 6 1 1 1 F px 6.893 -2 -2 0 20 + 1101 74 1 Au 6 5 2 -2 1 F dxy 6.237 -2 -2 0 21 + 1102 74 1 Au 7 5 2 -1 1 F dyz 6.237 -2 -2 0 22 + 1103 74 1 Au 8 5 2 0 1 F dz2 6.237 -2 -2 0 23 + 1104 74 1 Au 9 5 2 1 1 F dxz 6.237 -2 -2 0 24 + 1105 74 1 Au 10 5 2 2 1 F dx2-y2 6.237 -2 -2 0 25 + 1106 74 1 Au 11 5 2 -2 2 F dxy 2.353 -2 -2 0 26 + 1107 74 1 Au 12 5 2 -1 2 F dyz 2.353 -2 -2 0 27 + 1108 74 1 Au 13 5 2 0 2 F dz2 2.353 -2 -2 0 28 + 1109 74 1 Au 14 5 2 1 2 F dxz 2.353 -2 -2 0 29 + 1110 74 1 Au 15 5 2 2 2 F dx2-y2 2.353 -2 -2 0 30 + 1111 75 1 Au 1 6 0 0 1 F s 6.557 -2 -2 0 31 + 1112 75 1 Au 2 6 0 0 2 F s 4.181 -2 -2 0 32 + 1113 75 1 Au 3 6 1 -1 1 F py 6.893 -2 -2 0 33 + 1114 75 1 Au 4 6 1 0 1 F pz 6.893 -2 -2 0 34 + 1115 75 1 Au 5 6 1 1 1 F px 6.893 -2 -2 0 35 + 1116 75 1 Au 6 5 2 -2 1 F dxy 6.237 -2 -2 0 36 + 1117 75 1 Au 7 5 2 -1 1 F dyz 6.237 -2 -2 0 37 + 1118 75 1 Au 8 5 2 0 1 F dz2 6.237 -2 -2 0 38 + 1119 75 1 Au 9 5 2 1 1 F dxz 6.237 -2 -2 0 39 + 1120 75 1 Au 10 5 2 2 1 F dx2-y2 6.237 -2 -2 0 40 + 1121 75 1 Au 11 5 2 -2 2 F dxy 2.353 -2 -2 0 41 + 1122 75 1 Au 12 5 2 -1 2 F dyz 2.353 -2 -2 0 42 + 1123 75 1 Au 13 5 2 0 2 F dz2 2.353 -2 -2 0 43 + 1124 75 1 Au 14 5 2 1 2 F dxz 2.353 -2 -2 0 44 + 1125 75 1 Au 15 5 2 2 2 F dx2-y2 2.353 -2 -2 0 45 + 1126 76 1 Au 1 6 0 0 1 F s 6.557 -2 -2 0 46 + 1127 76 1 Au 2 6 0 0 2 F s 4.181 -2 -2 0 47 + 1128 76 1 Au 3 6 1 -1 1 F py 6.893 -2 -2 0 48 + 1129 76 1 Au 4 6 1 0 1 F pz 6.893 -2 -2 0 49 + 1130 76 1 Au 5 6 1 1 1 F px 6.893 -2 -2 0 50 + 1131 76 1 Au 6 5 2 -2 1 F dxy 6.237 -2 -2 0 51 + 1132 76 1 Au 7 5 2 -1 1 F dyz 6.237 -2 -2 0 52 + 1133 76 1 Au 8 5 2 0 1 F dz2 6.237 -2 -2 0 53 + 1134 76 1 Au 9 5 2 1 1 F dxz 6.237 -2 -2 0 54 + 1135 76 1 Au 10 5 2 2 1 F dx2-y2 6.237 -2 -2 0 55 + 1136 76 1 Au 11 5 2 -2 2 F dxy 2.353 -2 -2 0 56 + 1137 76 1 Au 12 5 2 -1 2 F dyz 2.353 -2 -2 0 57 + 1138 76 1 Au 13 5 2 0 2 F dz2 2.353 -2 -2 0 58 + 1139 76 1 Au 14 5 2 1 2 F dxz 2.353 -2 -2 0 59 + 1140 76 1 Au 15 5 2 2 2 F dx2-y2 2.353 -2 -2 0 60 + 1141 77 1 Au 1 6 0 0 1 F s 6.557 -1 -2 0 1 + 1142 77 1 Au 2 6 0 0 2 F s 4.181 -1 -2 0 2 + 1143 77 1 Au 3 6 1 -1 1 F py 6.893 -1 -2 0 3 + 1144 77 1 Au 4 6 1 0 1 F pz 6.893 -1 -2 0 4 + 1145 77 1 Au 5 6 1 1 1 F px 6.893 -1 -2 0 5 + 1146 77 1 Au 6 5 2 -2 1 F dxy 6.237 -1 -2 0 6 + 1147 77 1 Au 7 5 2 -1 1 F dyz 6.237 -1 -2 0 7 + 1148 77 1 Au 8 5 2 0 1 F dz2 6.237 -1 -2 0 8 + 1149 77 1 Au 9 5 2 1 1 F dxz 6.237 -1 -2 0 9 + 1150 77 1 Au 10 5 2 2 1 F dx2-y2 6.237 -1 -2 0 10 + 1151 77 1 Au 11 5 2 -2 2 F dxy 2.353 -1 -2 0 11 + 1152 77 1 Au 12 5 2 -1 2 F dyz 2.353 -1 -2 0 12 + 1153 77 1 Au 13 5 2 0 2 F dz2 2.353 -1 -2 0 13 + 1154 77 1 Au 14 5 2 1 2 F dxz 2.353 -1 -2 0 14 + 1155 77 1 Au 15 5 2 2 2 F dx2-y2 2.353 -1 -2 0 15 + 1156 78 1 Au 1 6 0 0 1 F s 6.557 -1 -2 0 16 + 1157 78 1 Au 2 6 0 0 2 F s 4.181 -1 -2 0 17 + 1158 78 1 Au 3 6 1 -1 1 F py 6.893 -1 -2 0 18 + 1159 78 1 Au 4 6 1 0 1 F pz 6.893 -1 -2 0 19 + 1160 78 1 Au 5 6 1 1 1 F px 6.893 -1 -2 0 20 + 1161 78 1 Au 6 5 2 -2 1 F dxy 6.237 -1 -2 0 21 + 1162 78 1 Au 7 5 2 -1 1 F dyz 6.237 -1 -2 0 22 + 1163 78 1 Au 8 5 2 0 1 F dz2 6.237 -1 -2 0 23 + 1164 78 1 Au 9 5 2 1 1 F dxz 6.237 -1 -2 0 24 + 1165 78 1 Au 10 5 2 2 1 F dx2-y2 6.237 -1 -2 0 25 + 1166 78 1 Au 11 5 2 -2 2 F dxy 2.353 -1 -2 0 26 + 1167 78 1 Au 12 5 2 -1 2 F dyz 2.353 -1 -2 0 27 + 1168 78 1 Au 13 5 2 0 2 F dz2 2.353 -1 -2 0 28 + 1169 78 1 Au 14 5 2 1 2 F dxz 2.353 -1 -2 0 29 + 1170 78 1 Au 15 5 2 2 2 F dx2-y2 2.353 -1 -2 0 30 + 1171 79 1 Au 1 6 0 0 1 F s 6.557 -1 -2 0 31 + 1172 79 1 Au 2 6 0 0 2 F s 4.181 -1 -2 0 32 + 1173 79 1 Au 3 6 1 -1 1 F py 6.893 -1 -2 0 33 + 1174 79 1 Au 4 6 1 0 1 F pz 6.893 -1 -2 0 34 + 1175 79 1 Au 5 6 1 1 1 F px 6.893 -1 -2 0 35 + 1176 79 1 Au 6 5 2 -2 1 F dxy 6.237 -1 -2 0 36 + 1177 79 1 Au 7 5 2 -1 1 F dyz 6.237 -1 -2 0 37 + 1178 79 1 Au 8 5 2 0 1 F dz2 6.237 -1 -2 0 38 + 1179 79 1 Au 9 5 2 1 1 F dxz 6.237 -1 -2 0 39 + 1180 79 1 Au 10 5 2 2 1 F dx2-y2 6.237 -1 -2 0 40 + 1181 79 1 Au 11 5 2 -2 2 F dxy 2.353 -1 -2 0 41 + 1182 79 1 Au 12 5 2 -1 2 F dyz 2.353 -1 -2 0 42 + 1183 79 1 Au 13 5 2 0 2 F dz2 2.353 -1 -2 0 43 + 1184 79 1 Au 14 5 2 1 2 F dxz 2.353 -1 -2 0 44 + 1185 79 1 Au 15 5 2 2 2 F dx2-y2 2.353 -1 -2 0 45 + 1186 80 1 Au 1 6 0 0 1 F s 6.557 -1 -2 0 46 + 1187 80 1 Au 2 6 0 0 2 F s 4.181 -1 -2 0 47 + 1188 80 1 Au 3 6 1 -1 1 F py 6.893 -1 -2 0 48 + 1189 80 1 Au 4 6 1 0 1 F pz 6.893 -1 -2 0 49 + 1190 80 1 Au 5 6 1 1 1 F px 6.893 -1 -2 0 50 + 1191 80 1 Au 6 5 2 -2 1 F dxy 6.237 -1 -2 0 51 + 1192 80 1 Au 7 5 2 -1 1 F dyz 6.237 -1 -2 0 52 + 1193 80 1 Au 8 5 2 0 1 F dz2 6.237 -1 -2 0 53 + 1194 80 1 Au 9 5 2 1 1 F dxz 6.237 -1 -2 0 54 + 1195 80 1 Au 10 5 2 2 1 F dx2-y2 6.237 -1 -2 0 55 + 1196 80 1 Au 11 5 2 -2 2 F dxy 2.353 -1 -2 0 56 + 1197 80 1 Au 12 5 2 -1 2 F dyz 2.353 -1 -2 0 57 + 1198 80 1 Au 13 5 2 0 2 F dz2 2.353 -1 -2 0 58 + 1199 80 1 Au 14 5 2 1 2 F dxz 2.353 -1 -2 0 59 + 1200 80 1 Au 15 5 2 2 2 F dx2-y2 2.353 -1 -2 0 60 + 1201 81 1 Au 1 6 0 0 1 F s 6.557 0 -1 0 1 + 1202 81 1 Au 2 6 0 0 2 F s 4.181 0 -1 0 2 + 1203 81 1 Au 3 6 1 -1 1 F py 6.893 0 -1 0 3 + 1204 81 1 Au 4 6 1 0 1 F pz 6.893 0 -1 0 4 + 1205 81 1 Au 5 6 1 1 1 F px 6.893 0 -1 0 5 + 1206 81 1 Au 6 5 2 -2 1 F dxy 6.237 0 -1 0 6 + 1207 81 1 Au 7 5 2 -1 1 F dyz 6.237 0 -1 0 7 + 1208 81 1 Au 8 5 2 0 1 F dz2 6.237 0 -1 0 8 + 1209 81 1 Au 9 5 2 1 1 F dxz 6.237 0 -1 0 9 + 1210 81 1 Au 10 5 2 2 1 F dx2-y2 6.237 0 -1 0 10 + 1211 81 1 Au 11 5 2 -2 2 F dxy 2.353 0 -1 0 11 + 1212 81 1 Au 12 5 2 -1 2 F dyz 2.353 0 -1 0 12 + 1213 81 1 Au 13 5 2 0 2 F dz2 2.353 0 -1 0 13 + 1214 81 1 Au 14 5 2 1 2 F dxz 2.353 0 -1 0 14 + 1215 81 1 Au 15 5 2 2 2 F dx2-y2 2.353 0 -1 0 15 + 1216 82 1 Au 1 6 0 0 1 F s 6.557 0 -1 0 16 + 1217 82 1 Au 2 6 0 0 2 F s 4.181 0 -1 0 17 + 1218 82 1 Au 3 6 1 -1 1 F py 6.893 0 -1 0 18 + 1219 82 1 Au 4 6 1 0 1 F pz 6.893 0 -1 0 19 + 1220 82 1 Au 5 6 1 1 1 F px 6.893 0 -1 0 20 + 1221 82 1 Au 6 5 2 -2 1 F dxy 6.237 0 -1 0 21 + 1222 82 1 Au 7 5 2 -1 1 F dyz 6.237 0 -1 0 22 + 1223 82 1 Au 8 5 2 0 1 F dz2 6.237 0 -1 0 23 + 1224 82 1 Au 9 5 2 1 1 F dxz 6.237 0 -1 0 24 + 1225 82 1 Au 10 5 2 2 1 F dx2-y2 6.237 0 -1 0 25 + 1226 82 1 Au 11 5 2 -2 2 F dxy 2.353 0 -1 0 26 + 1227 82 1 Au 12 5 2 -1 2 F dyz 2.353 0 -1 0 27 + 1228 82 1 Au 13 5 2 0 2 F dz2 2.353 0 -1 0 28 + 1229 82 1 Au 14 5 2 1 2 F dxz 2.353 0 -1 0 29 + 1230 82 1 Au 15 5 2 2 2 F dx2-y2 2.353 0 -1 0 30 + 1231 83 1 Au 1 6 0 0 1 F s 6.557 0 -1 0 31 + 1232 83 1 Au 2 6 0 0 2 F s 4.181 0 -1 0 32 + 1233 83 1 Au 3 6 1 -1 1 F py 6.893 0 -1 0 33 + 1234 83 1 Au 4 6 1 0 1 F pz 6.893 0 -1 0 34 + 1235 83 1 Au 5 6 1 1 1 F px 6.893 0 -1 0 35 + 1236 83 1 Au 6 5 2 -2 1 F dxy 6.237 0 -1 0 36 + 1237 83 1 Au 7 5 2 -1 1 F dyz 6.237 0 -1 0 37 + 1238 83 1 Au 8 5 2 0 1 F dz2 6.237 0 -1 0 38 + 1239 83 1 Au 9 5 2 1 1 F dxz 6.237 0 -1 0 39 + 1240 83 1 Au 10 5 2 2 1 F dx2-y2 6.237 0 -1 0 40 + 1241 83 1 Au 11 5 2 -2 2 F dxy 2.353 0 -1 0 41 + 1242 83 1 Au 12 5 2 -1 2 F dyz 2.353 0 -1 0 42 + 1243 83 1 Au 13 5 2 0 2 F dz2 2.353 0 -1 0 43 + 1244 83 1 Au 14 5 2 1 2 F dxz 2.353 0 -1 0 44 + 1245 83 1 Au 15 5 2 2 2 F dx2-y2 2.353 0 -1 0 45 + 1246 84 1 Au 1 6 0 0 1 F s 6.557 0 -1 0 46 + 1247 84 1 Au 2 6 0 0 2 F s 4.181 0 -1 0 47 + 1248 84 1 Au 3 6 1 -1 1 F py 6.893 0 -1 0 48 + 1249 84 1 Au 4 6 1 0 1 F pz 6.893 0 -1 0 49 + 1250 84 1 Au 5 6 1 1 1 F px 6.893 0 -1 0 50 + 1251 84 1 Au 6 5 2 -2 1 F dxy 6.237 0 -1 0 51 + 1252 84 1 Au 7 5 2 -1 1 F dyz 6.237 0 -1 0 52 + 1253 84 1 Au 8 5 2 0 1 F dz2 6.237 0 -1 0 53 + 1254 84 1 Au 9 5 2 1 1 F dxz 6.237 0 -1 0 54 + 1255 84 1 Au 10 5 2 2 1 F dx2-y2 6.237 0 -1 0 55 + 1256 84 1 Au 11 5 2 -2 2 F dxy 2.353 0 -1 0 56 + 1257 84 1 Au 12 5 2 -1 2 F dyz 2.353 0 -1 0 57 + 1258 84 1 Au 13 5 2 0 2 F dz2 2.353 0 -1 0 58 + 1259 84 1 Au 14 5 2 1 2 F dxz 2.353 0 -1 0 59 + 1260 84 1 Au 15 5 2 2 2 F dx2-y2 2.353 0 -1 0 60 + 1261 85 1 Au 1 6 0 0 1 F s 6.557 1 -1 0 1 + 1262 85 1 Au 2 6 0 0 2 F s 4.181 1 -1 0 2 + 1263 85 1 Au 3 6 1 -1 1 F py 6.893 1 -1 0 3 + 1264 85 1 Au 4 6 1 0 1 F pz 6.893 1 -1 0 4 + 1265 85 1 Au 5 6 1 1 1 F px 6.893 1 -1 0 5 + 1266 85 1 Au 6 5 2 -2 1 F dxy 6.237 1 -1 0 6 + 1267 85 1 Au 7 5 2 -1 1 F dyz 6.237 1 -1 0 7 + 1268 85 1 Au 8 5 2 0 1 F dz2 6.237 1 -1 0 8 + 1269 85 1 Au 9 5 2 1 1 F dxz 6.237 1 -1 0 9 + 1270 85 1 Au 10 5 2 2 1 F dx2-y2 6.237 1 -1 0 10 + 1271 85 1 Au 11 5 2 -2 2 F dxy 2.353 1 -1 0 11 + 1272 85 1 Au 12 5 2 -1 2 F dyz 2.353 1 -1 0 12 + 1273 85 1 Au 13 5 2 0 2 F dz2 2.353 1 -1 0 13 + 1274 85 1 Au 14 5 2 1 2 F dxz 2.353 1 -1 0 14 + 1275 85 1 Au 15 5 2 2 2 F dx2-y2 2.353 1 -1 0 15 + 1276 86 1 Au 1 6 0 0 1 F s 6.557 1 -1 0 16 + 1277 86 1 Au 2 6 0 0 2 F s 4.181 1 -1 0 17 + 1278 86 1 Au 3 6 1 -1 1 F py 6.893 1 -1 0 18 + 1279 86 1 Au 4 6 1 0 1 F pz 6.893 1 -1 0 19 + 1280 86 1 Au 5 6 1 1 1 F px 6.893 1 -1 0 20 + 1281 86 1 Au 6 5 2 -2 1 F dxy 6.237 1 -1 0 21 + 1282 86 1 Au 7 5 2 -1 1 F dyz 6.237 1 -1 0 22 + 1283 86 1 Au 8 5 2 0 1 F dz2 6.237 1 -1 0 23 + 1284 86 1 Au 9 5 2 1 1 F dxz 6.237 1 -1 0 24 + 1285 86 1 Au 10 5 2 2 1 F dx2-y2 6.237 1 -1 0 25 + 1286 86 1 Au 11 5 2 -2 2 F dxy 2.353 1 -1 0 26 + 1287 86 1 Au 12 5 2 -1 2 F dyz 2.353 1 -1 0 27 + 1288 86 1 Au 13 5 2 0 2 F dz2 2.353 1 -1 0 28 + 1289 86 1 Au 14 5 2 1 2 F dxz 2.353 1 -1 0 29 + 1290 86 1 Au 15 5 2 2 2 F dx2-y2 2.353 1 -1 0 30 + 1291 87 1 Au 1 6 0 0 1 F s 6.557 1 -1 0 31 + 1292 87 1 Au 2 6 0 0 2 F s 4.181 1 -1 0 32 + 1293 87 1 Au 3 6 1 -1 1 F py 6.893 1 -1 0 33 + 1294 87 1 Au 4 6 1 0 1 F pz 6.893 1 -1 0 34 + 1295 87 1 Au 5 6 1 1 1 F px 6.893 1 -1 0 35 + 1296 87 1 Au 6 5 2 -2 1 F dxy 6.237 1 -1 0 36 + 1297 87 1 Au 7 5 2 -1 1 F dyz 6.237 1 -1 0 37 + 1298 87 1 Au 8 5 2 0 1 F dz2 6.237 1 -1 0 38 + 1299 87 1 Au 9 5 2 1 1 F dxz 6.237 1 -1 0 39 + 1300 87 1 Au 10 5 2 2 1 F dx2-y2 6.237 1 -1 0 40 + 1301 87 1 Au 11 5 2 -2 2 F dxy 2.353 1 -1 0 41 + 1302 87 1 Au 12 5 2 -1 2 F dyz 2.353 1 -1 0 42 + 1303 87 1 Au 13 5 2 0 2 F dz2 2.353 1 -1 0 43 + 1304 87 1 Au 14 5 2 1 2 F dxz 2.353 1 -1 0 44 + 1305 87 1 Au 15 5 2 2 2 F dx2-y2 2.353 1 -1 0 45 + 1306 88 1 Au 1 6 0 0 1 F s 6.557 1 -1 0 46 + 1307 88 1 Au 2 6 0 0 2 F s 4.181 1 -1 0 47 + 1308 88 1 Au 3 6 1 -1 1 F py 6.893 1 -1 0 48 + 1309 88 1 Au 4 6 1 0 1 F pz 6.893 1 -1 0 49 + 1310 88 1 Au 5 6 1 1 1 F px 6.893 1 -1 0 50 + 1311 88 1 Au 6 5 2 -2 1 F dxy 6.237 1 -1 0 51 + 1312 88 1 Au 7 5 2 -1 1 F dyz 6.237 1 -1 0 52 + 1313 88 1 Au 8 5 2 0 1 F dz2 6.237 1 -1 0 53 + 1314 88 1 Au 9 5 2 1 1 F dxz 6.237 1 -1 0 54 + 1315 88 1 Au 10 5 2 2 1 F dx2-y2 6.237 1 -1 0 55 + 1316 88 1 Au 11 5 2 -2 2 F dxy 2.353 1 -1 0 56 + 1317 88 1 Au 12 5 2 -1 2 F dyz 2.353 1 -1 0 57 + 1318 88 1 Au 13 5 2 0 2 F dz2 2.353 1 -1 0 58 + 1319 88 1 Au 14 5 2 1 2 F dxz 2.353 1 -1 0 59 + 1320 88 1 Au 15 5 2 2 2 F dx2-y2 2.353 1 -1 0 60 + 1321 89 1 Au 1 6 0 0 1 F s 6.557 2 -1 0 1 + 1322 89 1 Au 2 6 0 0 2 F s 4.181 2 -1 0 2 + 1323 89 1 Au 3 6 1 -1 1 F py 6.893 2 -1 0 3 + 1324 89 1 Au 4 6 1 0 1 F pz 6.893 2 -1 0 4 + 1325 89 1 Au 5 6 1 1 1 F px 6.893 2 -1 0 5 + 1326 89 1 Au 6 5 2 -2 1 F dxy 6.237 2 -1 0 6 + 1327 89 1 Au 7 5 2 -1 1 F dyz 6.237 2 -1 0 7 + 1328 89 1 Au 8 5 2 0 1 F dz2 6.237 2 -1 0 8 + 1329 89 1 Au 9 5 2 1 1 F dxz 6.237 2 -1 0 9 + 1330 89 1 Au 10 5 2 2 1 F dx2-y2 6.237 2 -1 0 10 + 1331 89 1 Au 11 5 2 -2 2 F dxy 2.353 2 -1 0 11 + 1332 89 1 Au 12 5 2 -1 2 F dyz 2.353 2 -1 0 12 + 1333 89 1 Au 13 5 2 0 2 F dz2 2.353 2 -1 0 13 + 1334 89 1 Au 14 5 2 1 2 F dxz 2.353 2 -1 0 14 + 1335 89 1 Au 15 5 2 2 2 F dx2-y2 2.353 2 -1 0 15 + 1336 90 1 Au 1 6 0 0 1 F s 6.557 2 -1 0 16 + 1337 90 1 Au 2 6 0 0 2 F s 4.181 2 -1 0 17 + 1338 90 1 Au 3 6 1 -1 1 F py 6.893 2 -1 0 18 + 1339 90 1 Au 4 6 1 0 1 F pz 6.893 2 -1 0 19 + 1340 90 1 Au 5 6 1 1 1 F px 6.893 2 -1 0 20 + 1341 90 1 Au 6 5 2 -2 1 F dxy 6.237 2 -1 0 21 + 1342 90 1 Au 7 5 2 -1 1 F dyz 6.237 2 -1 0 22 + 1343 90 1 Au 8 5 2 0 1 F dz2 6.237 2 -1 0 23 + 1344 90 1 Au 9 5 2 1 1 F dxz 6.237 2 -1 0 24 + 1345 90 1 Au 10 5 2 2 1 F dx2-y2 6.237 2 -1 0 25 + 1346 90 1 Au 11 5 2 -2 2 F dxy 2.353 2 -1 0 26 + 1347 90 1 Au 12 5 2 -1 2 F dyz 2.353 2 -1 0 27 + 1348 90 1 Au 13 5 2 0 2 F dz2 2.353 2 -1 0 28 + 1349 90 1 Au 14 5 2 1 2 F dxz 2.353 2 -1 0 29 + 1350 90 1 Au 15 5 2 2 2 F dx2-y2 2.353 2 -1 0 30 + 1351 91 1 Au 1 6 0 0 1 F s 6.557 2 -1 0 31 + 1352 91 1 Au 2 6 0 0 2 F s 4.181 2 -1 0 32 + 1353 91 1 Au 3 6 1 -1 1 F py 6.893 2 -1 0 33 + 1354 91 1 Au 4 6 1 0 1 F pz 6.893 2 -1 0 34 + 1355 91 1 Au 5 6 1 1 1 F px 6.893 2 -1 0 35 + 1356 91 1 Au 6 5 2 -2 1 F dxy 6.237 2 -1 0 36 + 1357 91 1 Au 7 5 2 -1 1 F dyz 6.237 2 -1 0 37 + 1358 91 1 Au 8 5 2 0 1 F dz2 6.237 2 -1 0 38 + 1359 91 1 Au 9 5 2 1 1 F dxz 6.237 2 -1 0 39 + 1360 91 1 Au 10 5 2 2 1 F dx2-y2 6.237 2 -1 0 40 + 1361 91 1 Au 11 5 2 -2 2 F dxy 2.353 2 -1 0 41 + 1362 91 1 Au 12 5 2 -1 2 F dyz 2.353 2 -1 0 42 + 1363 91 1 Au 13 5 2 0 2 F dz2 2.353 2 -1 0 43 + 1364 91 1 Au 14 5 2 1 2 F dxz 2.353 2 -1 0 44 + 1365 91 1 Au 15 5 2 2 2 F dx2-y2 2.353 2 -1 0 45 + 1366 92 1 Au 1 6 0 0 1 F s 6.557 2 -1 0 46 + 1367 92 1 Au 2 6 0 0 2 F s 4.181 2 -1 0 47 + 1368 92 1 Au 3 6 1 -1 1 F py 6.893 2 -1 0 48 + 1369 92 1 Au 4 6 1 0 1 F pz 6.893 2 -1 0 49 + 1370 92 1 Au 5 6 1 1 1 F px 6.893 2 -1 0 50 + 1371 92 1 Au 6 5 2 -2 1 F dxy 6.237 2 -1 0 51 + 1372 92 1 Au 7 5 2 -1 1 F dyz 6.237 2 -1 0 52 + 1373 92 1 Au 8 5 2 0 1 F dz2 6.237 2 -1 0 53 + 1374 92 1 Au 9 5 2 1 1 F dxz 6.237 2 -1 0 54 + 1375 92 1 Au 10 5 2 2 1 F dx2-y2 6.237 2 -1 0 55 + 1376 92 1 Au 11 5 2 -2 2 F dxy 2.353 2 -1 0 56 + 1377 92 1 Au 12 5 2 -1 2 F dyz 2.353 2 -1 0 57 + 1378 92 1 Au 13 5 2 0 2 F dz2 2.353 2 -1 0 58 + 1379 92 1 Au 14 5 2 1 2 F dxz 2.353 2 -1 0 59 + 1380 92 1 Au 15 5 2 2 2 F dx2-y2 2.353 2 -1 0 60 + 1381 93 1 Au 1 6 0 0 1 F s 6.557 -2 -1 0 1 + 1382 93 1 Au 2 6 0 0 2 F s 4.181 -2 -1 0 2 + 1383 93 1 Au 3 6 1 -1 1 F py 6.893 -2 -1 0 3 + 1384 93 1 Au 4 6 1 0 1 F pz 6.893 -2 -1 0 4 + 1385 93 1 Au 5 6 1 1 1 F px 6.893 -2 -1 0 5 + 1386 93 1 Au 6 5 2 -2 1 F dxy 6.237 -2 -1 0 6 + 1387 93 1 Au 7 5 2 -1 1 F dyz 6.237 -2 -1 0 7 + 1388 93 1 Au 8 5 2 0 1 F dz2 6.237 -2 -1 0 8 + 1389 93 1 Au 9 5 2 1 1 F dxz 6.237 -2 -1 0 9 + 1390 93 1 Au 10 5 2 2 1 F dx2-y2 6.237 -2 -1 0 10 + 1391 93 1 Au 11 5 2 -2 2 F dxy 2.353 -2 -1 0 11 + 1392 93 1 Au 12 5 2 -1 2 F dyz 2.353 -2 -1 0 12 + 1393 93 1 Au 13 5 2 0 2 F dz2 2.353 -2 -1 0 13 + 1394 93 1 Au 14 5 2 1 2 F dxz 2.353 -2 -1 0 14 + 1395 93 1 Au 15 5 2 2 2 F dx2-y2 2.353 -2 -1 0 15 + 1396 94 1 Au 1 6 0 0 1 F s 6.557 -2 -1 0 16 + 1397 94 1 Au 2 6 0 0 2 F s 4.181 -2 -1 0 17 + 1398 94 1 Au 3 6 1 -1 1 F py 6.893 -2 -1 0 18 + 1399 94 1 Au 4 6 1 0 1 F pz 6.893 -2 -1 0 19 + 1400 94 1 Au 5 6 1 1 1 F px 6.893 -2 -1 0 20 + 1401 94 1 Au 6 5 2 -2 1 F dxy 6.237 -2 -1 0 21 + 1402 94 1 Au 7 5 2 -1 1 F dyz 6.237 -2 -1 0 22 + 1403 94 1 Au 8 5 2 0 1 F dz2 6.237 -2 -1 0 23 + 1404 94 1 Au 9 5 2 1 1 F dxz 6.237 -2 -1 0 24 + 1405 94 1 Au 10 5 2 2 1 F dx2-y2 6.237 -2 -1 0 25 + 1406 94 1 Au 11 5 2 -2 2 F dxy 2.353 -2 -1 0 26 + 1407 94 1 Au 12 5 2 -1 2 F dyz 2.353 -2 -1 0 27 + 1408 94 1 Au 13 5 2 0 2 F dz2 2.353 -2 -1 0 28 + 1409 94 1 Au 14 5 2 1 2 F dxz 2.353 -2 -1 0 29 + 1410 94 1 Au 15 5 2 2 2 F dx2-y2 2.353 -2 -1 0 30 + 1411 95 1 Au 1 6 0 0 1 F s 6.557 -2 -1 0 31 + 1412 95 1 Au 2 6 0 0 2 F s 4.181 -2 -1 0 32 + 1413 95 1 Au 3 6 1 -1 1 F py 6.893 -2 -1 0 33 + 1414 95 1 Au 4 6 1 0 1 F pz 6.893 -2 -1 0 34 + 1415 95 1 Au 5 6 1 1 1 F px 6.893 -2 -1 0 35 + 1416 95 1 Au 6 5 2 -2 1 F dxy 6.237 -2 -1 0 36 + 1417 95 1 Au 7 5 2 -1 1 F dyz 6.237 -2 -1 0 37 + 1418 95 1 Au 8 5 2 0 1 F dz2 6.237 -2 -1 0 38 + 1419 95 1 Au 9 5 2 1 1 F dxz 6.237 -2 -1 0 39 + 1420 95 1 Au 10 5 2 2 1 F dx2-y2 6.237 -2 -1 0 40 + 1421 95 1 Au 11 5 2 -2 2 F dxy 2.353 -2 -1 0 41 + 1422 95 1 Au 12 5 2 -1 2 F dyz 2.353 -2 -1 0 42 + 1423 95 1 Au 13 5 2 0 2 F dz2 2.353 -2 -1 0 43 + 1424 95 1 Au 14 5 2 1 2 F dxz 2.353 -2 -1 0 44 + 1425 95 1 Au 15 5 2 2 2 F dx2-y2 2.353 -2 -1 0 45 + 1426 96 1 Au 1 6 0 0 1 F s 6.557 -2 -1 0 46 + 1427 96 1 Au 2 6 0 0 2 F s 4.181 -2 -1 0 47 + 1428 96 1 Au 3 6 1 -1 1 F py 6.893 -2 -1 0 48 + 1429 96 1 Au 4 6 1 0 1 F pz 6.893 -2 -1 0 49 + 1430 96 1 Au 5 6 1 1 1 F px 6.893 -2 -1 0 50 + 1431 96 1 Au 6 5 2 -2 1 F dxy 6.237 -2 -1 0 51 + 1432 96 1 Au 7 5 2 -1 1 F dyz 6.237 -2 -1 0 52 + 1433 96 1 Au 8 5 2 0 1 F dz2 6.237 -2 -1 0 53 + 1434 96 1 Au 9 5 2 1 1 F dxz 6.237 -2 -1 0 54 + 1435 96 1 Au 10 5 2 2 1 F dx2-y2 6.237 -2 -1 0 55 + 1436 96 1 Au 11 5 2 -2 2 F dxy 2.353 -2 -1 0 56 + 1437 96 1 Au 12 5 2 -1 2 F dyz 2.353 -2 -1 0 57 + 1438 96 1 Au 13 5 2 0 2 F dz2 2.353 -2 -1 0 58 + 1439 96 1 Au 14 5 2 1 2 F dxz 2.353 -2 -1 0 59 + 1440 96 1 Au 15 5 2 2 2 F dx2-y2 2.353 -2 -1 0 60 + 1441 97 1 Au 1 6 0 0 1 F s 6.557 -1 -1 0 1 + 1442 97 1 Au 2 6 0 0 2 F s 4.181 -1 -1 0 2 + 1443 97 1 Au 3 6 1 -1 1 F py 6.893 -1 -1 0 3 + 1444 97 1 Au 4 6 1 0 1 F pz 6.893 -1 -1 0 4 + 1445 97 1 Au 5 6 1 1 1 F px 6.893 -1 -1 0 5 + 1446 97 1 Au 6 5 2 -2 1 F dxy 6.237 -1 -1 0 6 + 1447 97 1 Au 7 5 2 -1 1 F dyz 6.237 -1 -1 0 7 + 1448 97 1 Au 8 5 2 0 1 F dz2 6.237 -1 -1 0 8 + 1449 97 1 Au 9 5 2 1 1 F dxz 6.237 -1 -1 0 9 + 1450 97 1 Au 10 5 2 2 1 F dx2-y2 6.237 -1 -1 0 10 + 1451 97 1 Au 11 5 2 -2 2 F dxy 2.353 -1 -1 0 11 + 1452 97 1 Au 12 5 2 -1 2 F dyz 2.353 -1 -1 0 12 + 1453 97 1 Au 13 5 2 0 2 F dz2 2.353 -1 -1 0 13 + 1454 97 1 Au 14 5 2 1 2 F dxz 2.353 -1 -1 0 14 + 1455 97 1 Au 15 5 2 2 2 F dx2-y2 2.353 -1 -1 0 15 + 1456 98 1 Au 1 6 0 0 1 F s 6.557 -1 -1 0 16 + 1457 98 1 Au 2 6 0 0 2 F s 4.181 -1 -1 0 17 + 1458 98 1 Au 3 6 1 -1 1 F py 6.893 -1 -1 0 18 + 1459 98 1 Au 4 6 1 0 1 F pz 6.893 -1 -1 0 19 + 1460 98 1 Au 5 6 1 1 1 F px 6.893 -1 -1 0 20 + 1461 98 1 Au 6 5 2 -2 1 F dxy 6.237 -1 -1 0 21 + 1462 98 1 Au 7 5 2 -1 1 F dyz 6.237 -1 -1 0 22 + 1463 98 1 Au 8 5 2 0 1 F dz2 6.237 -1 -1 0 23 + 1464 98 1 Au 9 5 2 1 1 F dxz 6.237 -1 -1 0 24 + 1465 98 1 Au 10 5 2 2 1 F dx2-y2 6.237 -1 -1 0 25 + 1466 98 1 Au 11 5 2 -2 2 F dxy 2.353 -1 -1 0 26 + 1467 98 1 Au 12 5 2 -1 2 F dyz 2.353 -1 -1 0 27 + 1468 98 1 Au 13 5 2 0 2 F dz2 2.353 -1 -1 0 28 + 1469 98 1 Au 14 5 2 1 2 F dxz 2.353 -1 -1 0 29 + 1470 98 1 Au 15 5 2 2 2 F dx2-y2 2.353 -1 -1 0 30 + 1471 99 1 Au 1 6 0 0 1 F s 6.557 -1 -1 0 31 + 1472 99 1 Au 2 6 0 0 2 F s 4.181 -1 -1 0 32 + 1473 99 1 Au 3 6 1 -1 1 F py 6.893 -1 -1 0 33 + 1474 99 1 Au 4 6 1 0 1 F pz 6.893 -1 -1 0 34 + 1475 99 1 Au 5 6 1 1 1 F px 6.893 -1 -1 0 35 + 1476 99 1 Au 6 5 2 -2 1 F dxy 6.237 -1 -1 0 36 + 1477 99 1 Au 7 5 2 -1 1 F dyz 6.237 -1 -1 0 37 + 1478 99 1 Au 8 5 2 0 1 F dz2 6.237 -1 -1 0 38 + 1479 99 1 Au 9 5 2 1 1 F dxz 6.237 -1 -1 0 39 + 1480 99 1 Au 10 5 2 2 1 F dx2-y2 6.237 -1 -1 0 40 + 1481 99 1 Au 11 5 2 -2 2 F dxy 2.353 -1 -1 0 41 + 1482 99 1 Au 12 5 2 -1 2 F dyz 2.353 -1 -1 0 42 + 1483 99 1 Au 13 5 2 0 2 F dz2 2.353 -1 -1 0 43 + 1484 99 1 Au 14 5 2 1 2 F dxz 2.353 -1 -1 0 44 + 1485 99 1 Au 15 5 2 2 2 F dx2-y2 2.353 -1 -1 0 45 + 1486 100 1 Au 1 6 0 0 1 F s 6.557 -1 -1 0 46 + 1487 100 1 Au 2 6 0 0 2 F s 4.181 -1 -1 0 47 + 1488 100 1 Au 3 6 1 -1 1 F py 6.893 -1 -1 0 48 + 1489 100 1 Au 4 6 1 0 1 F pz 6.893 -1 -1 0 49 + 1490 100 1 Au 5 6 1 1 1 F px 6.893 -1 -1 0 50 + 1491 100 1 Au 6 5 2 -2 1 F dxy 6.237 -1 -1 0 51 + 1492 100 1 Au 7 5 2 -1 1 F dyz 6.237 -1 -1 0 52 + 1493 100 1 Au 8 5 2 0 1 F dz2 6.237 -1 -1 0 53 + 1494 100 1 Au 9 5 2 1 1 F dxz 6.237 -1 -1 0 54 + 1495 100 1 Au 10 5 2 2 1 F dx2-y2 6.237 -1 -1 0 55 + 1496 100 1 Au 11 5 2 -2 2 F dxy 2.353 -1 -1 0 56 + 1497 100 1 Au 12 5 2 -1 2 F dyz 2.353 -1 -1 0 57 + 1498 100 1 Au 13 5 2 0 2 F dz2 2.353 -1 -1 0 58 + 1499 100 1 Au 14 5 2 1 2 F dxz 2.353 -1 -1 0 59 + 1500 100 1 Au 15 5 2 2 2 F dx2-y2 2.353 -1 -1 0 60 + 1501 101 1 Au 1 6 0 0 1 F s 6.557 0 0 1 1 + 1502 101 1 Au 2 6 0 0 2 F s 4.181 0 0 1 2 + 1503 101 1 Au 3 6 1 -1 1 F py 6.893 0 0 1 3 + 1504 101 1 Au 4 6 1 0 1 F pz 6.893 0 0 1 4 + 1505 101 1 Au 5 6 1 1 1 F px 6.893 0 0 1 5 + 1506 101 1 Au 6 5 2 -2 1 F dxy 6.237 0 0 1 6 + 1507 101 1 Au 7 5 2 -1 1 F dyz 6.237 0 0 1 7 + 1508 101 1 Au 8 5 2 0 1 F dz2 6.237 0 0 1 8 + 1509 101 1 Au 9 5 2 1 1 F dxz 6.237 0 0 1 9 + 1510 101 1 Au 10 5 2 2 1 F dx2-y2 6.237 0 0 1 10 + 1511 101 1 Au 11 5 2 -2 2 F dxy 2.353 0 0 1 11 + 1512 101 1 Au 12 5 2 -1 2 F dyz 2.353 0 0 1 12 + 1513 101 1 Au 13 5 2 0 2 F dz2 2.353 0 0 1 13 + 1514 101 1 Au 14 5 2 1 2 F dxz 2.353 0 0 1 14 + 1515 101 1 Au 15 5 2 2 2 F dx2-y2 2.353 0 0 1 15 + 1516 102 1 Au 1 6 0 0 1 F s 6.557 0 0 1 16 + 1517 102 1 Au 2 6 0 0 2 F s 4.181 0 0 1 17 + 1518 102 1 Au 3 6 1 -1 1 F py 6.893 0 0 1 18 + 1519 102 1 Au 4 6 1 0 1 F pz 6.893 0 0 1 19 + 1520 102 1 Au 5 6 1 1 1 F px 6.893 0 0 1 20 + 1521 102 1 Au 6 5 2 -2 1 F dxy 6.237 0 0 1 21 + 1522 102 1 Au 7 5 2 -1 1 F dyz 6.237 0 0 1 22 + 1523 102 1 Au 8 5 2 0 1 F dz2 6.237 0 0 1 23 + 1524 102 1 Au 9 5 2 1 1 F dxz 6.237 0 0 1 24 + 1525 102 1 Au 10 5 2 2 1 F dx2-y2 6.237 0 0 1 25 + 1526 102 1 Au 11 5 2 -2 2 F dxy 2.353 0 0 1 26 + 1527 102 1 Au 12 5 2 -1 2 F dyz 2.353 0 0 1 27 + 1528 102 1 Au 13 5 2 0 2 F dz2 2.353 0 0 1 28 + 1529 102 1 Au 14 5 2 1 2 F dxz 2.353 0 0 1 29 + 1530 102 1 Au 15 5 2 2 2 F dx2-y2 2.353 0 0 1 30 + 1531 103 1 Au 1 6 0 0 1 F s 6.557 0 0 1 31 + 1532 103 1 Au 2 6 0 0 2 F s 4.181 0 0 1 32 + 1533 103 1 Au 3 6 1 -1 1 F py 6.893 0 0 1 33 + 1534 103 1 Au 4 6 1 0 1 F pz 6.893 0 0 1 34 + 1535 103 1 Au 5 6 1 1 1 F px 6.893 0 0 1 35 + 1536 103 1 Au 6 5 2 -2 1 F dxy 6.237 0 0 1 36 + 1537 103 1 Au 7 5 2 -1 1 F dyz 6.237 0 0 1 37 + 1538 103 1 Au 8 5 2 0 1 F dz2 6.237 0 0 1 38 + 1539 103 1 Au 9 5 2 1 1 F dxz 6.237 0 0 1 39 + 1540 103 1 Au 10 5 2 2 1 F dx2-y2 6.237 0 0 1 40 + 1541 103 1 Au 11 5 2 -2 2 F dxy 2.353 0 0 1 41 + 1542 103 1 Au 12 5 2 -1 2 F dyz 2.353 0 0 1 42 + 1543 103 1 Au 13 5 2 0 2 F dz2 2.353 0 0 1 43 + 1544 103 1 Au 14 5 2 1 2 F dxz 2.353 0 0 1 44 + 1545 103 1 Au 15 5 2 2 2 F dx2-y2 2.353 0 0 1 45 + 1546 104 1 Au 1 6 0 0 1 F s 6.557 0 0 1 46 + 1547 104 1 Au 2 6 0 0 2 F s 4.181 0 0 1 47 + 1548 104 1 Au 3 6 1 -1 1 F py 6.893 0 0 1 48 + 1549 104 1 Au 4 6 1 0 1 F pz 6.893 0 0 1 49 + 1550 104 1 Au 5 6 1 1 1 F px 6.893 0 0 1 50 + 1551 104 1 Au 6 5 2 -2 1 F dxy 6.237 0 0 1 51 + 1552 104 1 Au 7 5 2 -1 1 F dyz 6.237 0 0 1 52 + 1553 104 1 Au 8 5 2 0 1 F dz2 6.237 0 0 1 53 + 1554 104 1 Au 9 5 2 1 1 F dxz 6.237 0 0 1 54 + 1555 104 1 Au 10 5 2 2 1 F dx2-y2 6.237 0 0 1 55 + 1556 104 1 Au 11 5 2 -2 2 F dxy 2.353 0 0 1 56 + 1557 104 1 Au 12 5 2 -1 2 F dyz 2.353 0 0 1 57 + 1558 104 1 Au 13 5 2 0 2 F dz2 2.353 0 0 1 58 + 1559 104 1 Au 14 5 2 1 2 F dxz 2.353 0 0 1 59 + 1560 104 1 Au 15 5 2 2 2 F dx2-y2 2.353 0 0 1 60 + 1561 105 1 Au 1 6 0 0 1 F s 6.557 1 0 1 1 + 1562 105 1 Au 2 6 0 0 2 F s 4.181 1 0 1 2 + 1563 105 1 Au 3 6 1 -1 1 F py 6.893 1 0 1 3 + 1564 105 1 Au 4 6 1 0 1 F pz 6.893 1 0 1 4 + 1565 105 1 Au 5 6 1 1 1 F px 6.893 1 0 1 5 + 1566 105 1 Au 6 5 2 -2 1 F dxy 6.237 1 0 1 6 + 1567 105 1 Au 7 5 2 -1 1 F dyz 6.237 1 0 1 7 + 1568 105 1 Au 8 5 2 0 1 F dz2 6.237 1 0 1 8 + 1569 105 1 Au 9 5 2 1 1 F dxz 6.237 1 0 1 9 + 1570 105 1 Au 10 5 2 2 1 F dx2-y2 6.237 1 0 1 10 + 1571 105 1 Au 11 5 2 -2 2 F dxy 2.353 1 0 1 11 + 1572 105 1 Au 12 5 2 -1 2 F dyz 2.353 1 0 1 12 + 1573 105 1 Au 13 5 2 0 2 F dz2 2.353 1 0 1 13 + 1574 105 1 Au 14 5 2 1 2 F dxz 2.353 1 0 1 14 + 1575 105 1 Au 15 5 2 2 2 F dx2-y2 2.353 1 0 1 15 + 1576 106 1 Au 1 6 0 0 1 F s 6.557 1 0 1 16 + 1577 106 1 Au 2 6 0 0 2 F s 4.181 1 0 1 17 + 1578 106 1 Au 3 6 1 -1 1 F py 6.893 1 0 1 18 + 1579 106 1 Au 4 6 1 0 1 F pz 6.893 1 0 1 19 + 1580 106 1 Au 5 6 1 1 1 F px 6.893 1 0 1 20 + 1581 106 1 Au 6 5 2 -2 1 F dxy 6.237 1 0 1 21 + 1582 106 1 Au 7 5 2 -1 1 F dyz 6.237 1 0 1 22 + 1583 106 1 Au 8 5 2 0 1 F dz2 6.237 1 0 1 23 + 1584 106 1 Au 9 5 2 1 1 F dxz 6.237 1 0 1 24 + 1585 106 1 Au 10 5 2 2 1 F dx2-y2 6.237 1 0 1 25 + 1586 106 1 Au 11 5 2 -2 2 F dxy 2.353 1 0 1 26 + 1587 106 1 Au 12 5 2 -1 2 F dyz 2.353 1 0 1 27 + 1588 106 1 Au 13 5 2 0 2 F dz2 2.353 1 0 1 28 + 1589 106 1 Au 14 5 2 1 2 F dxz 2.353 1 0 1 29 + 1590 106 1 Au 15 5 2 2 2 F dx2-y2 2.353 1 0 1 30 + 1591 107 1 Au 1 6 0 0 1 F s 6.557 1 0 1 31 + 1592 107 1 Au 2 6 0 0 2 F s 4.181 1 0 1 32 + 1593 107 1 Au 3 6 1 -1 1 F py 6.893 1 0 1 33 + 1594 107 1 Au 4 6 1 0 1 F pz 6.893 1 0 1 34 + 1595 107 1 Au 5 6 1 1 1 F px 6.893 1 0 1 35 + 1596 107 1 Au 6 5 2 -2 1 F dxy 6.237 1 0 1 36 + 1597 107 1 Au 7 5 2 -1 1 F dyz 6.237 1 0 1 37 + 1598 107 1 Au 8 5 2 0 1 F dz2 6.237 1 0 1 38 + 1599 107 1 Au 9 5 2 1 1 F dxz 6.237 1 0 1 39 + 1600 107 1 Au 10 5 2 2 1 F dx2-y2 6.237 1 0 1 40 + 1601 107 1 Au 11 5 2 -2 2 F dxy 2.353 1 0 1 41 + 1602 107 1 Au 12 5 2 -1 2 F dyz 2.353 1 0 1 42 + 1603 107 1 Au 13 5 2 0 2 F dz2 2.353 1 0 1 43 + 1604 107 1 Au 14 5 2 1 2 F dxz 2.353 1 0 1 44 + 1605 107 1 Au 15 5 2 2 2 F dx2-y2 2.353 1 0 1 45 + 1606 108 1 Au 1 6 0 0 1 F s 6.557 1 0 1 46 + 1607 108 1 Au 2 6 0 0 2 F s 4.181 1 0 1 47 + 1608 108 1 Au 3 6 1 -1 1 F py 6.893 1 0 1 48 + 1609 108 1 Au 4 6 1 0 1 F pz 6.893 1 0 1 49 + 1610 108 1 Au 5 6 1 1 1 F px 6.893 1 0 1 50 + 1611 108 1 Au 6 5 2 -2 1 F dxy 6.237 1 0 1 51 + 1612 108 1 Au 7 5 2 -1 1 F dyz 6.237 1 0 1 52 + 1613 108 1 Au 8 5 2 0 1 F dz2 6.237 1 0 1 53 + 1614 108 1 Au 9 5 2 1 1 F dxz 6.237 1 0 1 54 + 1615 108 1 Au 10 5 2 2 1 F dx2-y2 6.237 1 0 1 55 + 1616 108 1 Au 11 5 2 -2 2 F dxy 2.353 1 0 1 56 + 1617 108 1 Au 12 5 2 -1 2 F dyz 2.353 1 0 1 57 + 1618 108 1 Au 13 5 2 0 2 F dz2 2.353 1 0 1 58 + 1619 108 1 Au 14 5 2 1 2 F dxz 2.353 1 0 1 59 + 1620 108 1 Au 15 5 2 2 2 F dx2-y2 2.353 1 0 1 60 + 1621 109 1 Au 1 6 0 0 1 F s 6.557 2 0 1 1 + 1622 109 1 Au 2 6 0 0 2 F s 4.181 2 0 1 2 + 1623 109 1 Au 3 6 1 -1 1 F py 6.893 2 0 1 3 + 1624 109 1 Au 4 6 1 0 1 F pz 6.893 2 0 1 4 + 1625 109 1 Au 5 6 1 1 1 F px 6.893 2 0 1 5 + 1626 109 1 Au 6 5 2 -2 1 F dxy 6.237 2 0 1 6 + 1627 109 1 Au 7 5 2 -1 1 F dyz 6.237 2 0 1 7 + 1628 109 1 Au 8 5 2 0 1 F dz2 6.237 2 0 1 8 + 1629 109 1 Au 9 5 2 1 1 F dxz 6.237 2 0 1 9 + 1630 109 1 Au 10 5 2 2 1 F dx2-y2 6.237 2 0 1 10 + 1631 109 1 Au 11 5 2 -2 2 F dxy 2.353 2 0 1 11 + 1632 109 1 Au 12 5 2 -1 2 F dyz 2.353 2 0 1 12 + 1633 109 1 Au 13 5 2 0 2 F dz2 2.353 2 0 1 13 + 1634 109 1 Au 14 5 2 1 2 F dxz 2.353 2 0 1 14 + 1635 109 1 Au 15 5 2 2 2 F dx2-y2 2.353 2 0 1 15 + 1636 110 1 Au 1 6 0 0 1 F s 6.557 2 0 1 16 + 1637 110 1 Au 2 6 0 0 2 F s 4.181 2 0 1 17 + 1638 110 1 Au 3 6 1 -1 1 F py 6.893 2 0 1 18 + 1639 110 1 Au 4 6 1 0 1 F pz 6.893 2 0 1 19 + 1640 110 1 Au 5 6 1 1 1 F px 6.893 2 0 1 20 + 1641 110 1 Au 6 5 2 -2 1 F dxy 6.237 2 0 1 21 + 1642 110 1 Au 7 5 2 -1 1 F dyz 6.237 2 0 1 22 + 1643 110 1 Au 8 5 2 0 1 F dz2 6.237 2 0 1 23 + 1644 110 1 Au 9 5 2 1 1 F dxz 6.237 2 0 1 24 + 1645 110 1 Au 10 5 2 2 1 F dx2-y2 6.237 2 0 1 25 + 1646 110 1 Au 11 5 2 -2 2 F dxy 2.353 2 0 1 26 + 1647 110 1 Au 12 5 2 -1 2 F dyz 2.353 2 0 1 27 + 1648 110 1 Au 13 5 2 0 2 F dz2 2.353 2 0 1 28 + 1649 110 1 Au 14 5 2 1 2 F dxz 2.353 2 0 1 29 + 1650 110 1 Au 15 5 2 2 2 F dx2-y2 2.353 2 0 1 30 + 1651 111 1 Au 1 6 0 0 1 F s 6.557 2 0 1 31 + 1652 111 1 Au 2 6 0 0 2 F s 4.181 2 0 1 32 + 1653 111 1 Au 3 6 1 -1 1 F py 6.893 2 0 1 33 + 1654 111 1 Au 4 6 1 0 1 F pz 6.893 2 0 1 34 + 1655 111 1 Au 5 6 1 1 1 F px 6.893 2 0 1 35 + 1656 111 1 Au 6 5 2 -2 1 F dxy 6.237 2 0 1 36 + 1657 111 1 Au 7 5 2 -1 1 F dyz 6.237 2 0 1 37 + 1658 111 1 Au 8 5 2 0 1 F dz2 6.237 2 0 1 38 + 1659 111 1 Au 9 5 2 1 1 F dxz 6.237 2 0 1 39 + 1660 111 1 Au 10 5 2 2 1 F dx2-y2 6.237 2 0 1 40 + 1661 111 1 Au 11 5 2 -2 2 F dxy 2.353 2 0 1 41 + 1662 111 1 Au 12 5 2 -1 2 F dyz 2.353 2 0 1 42 + 1663 111 1 Au 13 5 2 0 2 F dz2 2.353 2 0 1 43 + 1664 111 1 Au 14 5 2 1 2 F dxz 2.353 2 0 1 44 + 1665 111 1 Au 15 5 2 2 2 F dx2-y2 2.353 2 0 1 45 + 1666 112 1 Au 1 6 0 0 1 F s 6.557 2 0 1 46 + 1667 112 1 Au 2 6 0 0 2 F s 4.181 2 0 1 47 + 1668 112 1 Au 3 6 1 -1 1 F py 6.893 2 0 1 48 + 1669 112 1 Au 4 6 1 0 1 F pz 6.893 2 0 1 49 + 1670 112 1 Au 5 6 1 1 1 F px 6.893 2 0 1 50 + 1671 112 1 Au 6 5 2 -2 1 F dxy 6.237 2 0 1 51 + 1672 112 1 Au 7 5 2 -1 1 F dyz 6.237 2 0 1 52 + 1673 112 1 Au 8 5 2 0 1 F dz2 6.237 2 0 1 53 + 1674 112 1 Au 9 5 2 1 1 F dxz 6.237 2 0 1 54 + 1675 112 1 Au 10 5 2 2 1 F dx2-y2 6.237 2 0 1 55 + 1676 112 1 Au 11 5 2 -2 2 F dxy 2.353 2 0 1 56 + 1677 112 1 Au 12 5 2 -1 2 F dyz 2.353 2 0 1 57 + 1678 112 1 Au 13 5 2 0 2 F dz2 2.353 2 0 1 58 + 1679 112 1 Au 14 5 2 1 2 F dxz 2.353 2 0 1 59 + 1680 112 1 Au 15 5 2 2 2 F dx2-y2 2.353 2 0 1 60 + 1681 113 1 Au 1 6 0 0 1 F s 6.557 -2 0 1 1 + 1682 113 1 Au 2 6 0 0 2 F s 4.181 -2 0 1 2 + 1683 113 1 Au 3 6 1 -1 1 F py 6.893 -2 0 1 3 + 1684 113 1 Au 4 6 1 0 1 F pz 6.893 -2 0 1 4 + 1685 113 1 Au 5 6 1 1 1 F px 6.893 -2 0 1 5 + 1686 113 1 Au 6 5 2 -2 1 F dxy 6.237 -2 0 1 6 + 1687 113 1 Au 7 5 2 -1 1 F dyz 6.237 -2 0 1 7 + 1688 113 1 Au 8 5 2 0 1 F dz2 6.237 -2 0 1 8 + 1689 113 1 Au 9 5 2 1 1 F dxz 6.237 -2 0 1 9 + 1690 113 1 Au 10 5 2 2 1 F dx2-y2 6.237 -2 0 1 10 + 1691 113 1 Au 11 5 2 -2 2 F dxy 2.353 -2 0 1 11 + 1692 113 1 Au 12 5 2 -1 2 F dyz 2.353 -2 0 1 12 + 1693 113 1 Au 13 5 2 0 2 F dz2 2.353 -2 0 1 13 + 1694 113 1 Au 14 5 2 1 2 F dxz 2.353 -2 0 1 14 + 1695 113 1 Au 15 5 2 2 2 F dx2-y2 2.353 -2 0 1 15 + 1696 114 1 Au 1 6 0 0 1 F s 6.557 -2 0 1 16 + 1697 114 1 Au 2 6 0 0 2 F s 4.181 -2 0 1 17 + 1698 114 1 Au 3 6 1 -1 1 F py 6.893 -2 0 1 18 + 1699 114 1 Au 4 6 1 0 1 F pz 6.893 -2 0 1 19 + 1700 114 1 Au 5 6 1 1 1 F px 6.893 -2 0 1 20 + 1701 114 1 Au 6 5 2 -2 1 F dxy 6.237 -2 0 1 21 + 1702 114 1 Au 7 5 2 -1 1 F dyz 6.237 -2 0 1 22 + 1703 114 1 Au 8 5 2 0 1 F dz2 6.237 -2 0 1 23 + 1704 114 1 Au 9 5 2 1 1 F dxz 6.237 -2 0 1 24 + 1705 114 1 Au 10 5 2 2 1 F dx2-y2 6.237 -2 0 1 25 + 1706 114 1 Au 11 5 2 -2 2 F dxy 2.353 -2 0 1 26 + 1707 114 1 Au 12 5 2 -1 2 F dyz 2.353 -2 0 1 27 + 1708 114 1 Au 13 5 2 0 2 F dz2 2.353 -2 0 1 28 + 1709 114 1 Au 14 5 2 1 2 F dxz 2.353 -2 0 1 29 + 1710 114 1 Au 15 5 2 2 2 F dx2-y2 2.353 -2 0 1 30 + 1711 115 1 Au 1 6 0 0 1 F s 6.557 -2 0 1 31 + 1712 115 1 Au 2 6 0 0 2 F s 4.181 -2 0 1 32 + 1713 115 1 Au 3 6 1 -1 1 F py 6.893 -2 0 1 33 + 1714 115 1 Au 4 6 1 0 1 F pz 6.893 -2 0 1 34 + 1715 115 1 Au 5 6 1 1 1 F px 6.893 -2 0 1 35 + 1716 115 1 Au 6 5 2 -2 1 F dxy 6.237 -2 0 1 36 + 1717 115 1 Au 7 5 2 -1 1 F dyz 6.237 -2 0 1 37 + 1718 115 1 Au 8 5 2 0 1 F dz2 6.237 -2 0 1 38 + 1719 115 1 Au 9 5 2 1 1 F dxz 6.237 -2 0 1 39 + 1720 115 1 Au 10 5 2 2 1 F dx2-y2 6.237 -2 0 1 40 + 1721 115 1 Au 11 5 2 -2 2 F dxy 2.353 -2 0 1 41 + 1722 115 1 Au 12 5 2 -1 2 F dyz 2.353 -2 0 1 42 + 1723 115 1 Au 13 5 2 0 2 F dz2 2.353 -2 0 1 43 + 1724 115 1 Au 14 5 2 1 2 F dxz 2.353 -2 0 1 44 + 1725 115 1 Au 15 5 2 2 2 F dx2-y2 2.353 -2 0 1 45 + 1726 116 1 Au 1 6 0 0 1 F s 6.557 -2 0 1 46 + 1727 116 1 Au 2 6 0 0 2 F s 4.181 -2 0 1 47 + 1728 116 1 Au 3 6 1 -1 1 F py 6.893 -2 0 1 48 + 1729 116 1 Au 4 6 1 0 1 F pz 6.893 -2 0 1 49 + 1730 116 1 Au 5 6 1 1 1 F px 6.893 -2 0 1 50 + 1731 116 1 Au 6 5 2 -2 1 F dxy 6.237 -2 0 1 51 + 1732 116 1 Au 7 5 2 -1 1 F dyz 6.237 -2 0 1 52 + 1733 116 1 Au 8 5 2 0 1 F dz2 6.237 -2 0 1 53 + 1734 116 1 Au 9 5 2 1 1 F dxz 6.237 -2 0 1 54 + 1735 116 1 Au 10 5 2 2 1 F dx2-y2 6.237 -2 0 1 55 + 1736 116 1 Au 11 5 2 -2 2 F dxy 2.353 -2 0 1 56 + 1737 116 1 Au 12 5 2 -1 2 F dyz 2.353 -2 0 1 57 + 1738 116 1 Au 13 5 2 0 2 F dz2 2.353 -2 0 1 58 + 1739 116 1 Au 14 5 2 1 2 F dxz 2.353 -2 0 1 59 + 1740 116 1 Au 15 5 2 2 2 F dx2-y2 2.353 -2 0 1 60 + 1741 117 1 Au 1 6 0 0 1 F s 6.557 -1 0 1 1 + 1742 117 1 Au 2 6 0 0 2 F s 4.181 -1 0 1 2 + 1743 117 1 Au 3 6 1 -1 1 F py 6.893 -1 0 1 3 + 1744 117 1 Au 4 6 1 0 1 F pz 6.893 -1 0 1 4 + 1745 117 1 Au 5 6 1 1 1 F px 6.893 -1 0 1 5 + 1746 117 1 Au 6 5 2 -2 1 F dxy 6.237 -1 0 1 6 + 1747 117 1 Au 7 5 2 -1 1 F dyz 6.237 -1 0 1 7 + 1748 117 1 Au 8 5 2 0 1 F dz2 6.237 -1 0 1 8 + 1749 117 1 Au 9 5 2 1 1 F dxz 6.237 -1 0 1 9 + 1750 117 1 Au 10 5 2 2 1 F dx2-y2 6.237 -1 0 1 10 + 1751 117 1 Au 11 5 2 -2 2 F dxy 2.353 -1 0 1 11 + 1752 117 1 Au 12 5 2 -1 2 F dyz 2.353 -1 0 1 12 + 1753 117 1 Au 13 5 2 0 2 F dz2 2.353 -1 0 1 13 + 1754 117 1 Au 14 5 2 1 2 F dxz 2.353 -1 0 1 14 + 1755 117 1 Au 15 5 2 2 2 F dx2-y2 2.353 -1 0 1 15 + 1756 118 1 Au 1 6 0 0 1 F s 6.557 -1 0 1 16 + 1757 118 1 Au 2 6 0 0 2 F s 4.181 -1 0 1 17 + 1758 118 1 Au 3 6 1 -1 1 F py 6.893 -1 0 1 18 + 1759 118 1 Au 4 6 1 0 1 F pz 6.893 -1 0 1 19 + 1760 118 1 Au 5 6 1 1 1 F px 6.893 -1 0 1 20 + 1761 118 1 Au 6 5 2 -2 1 F dxy 6.237 -1 0 1 21 + 1762 118 1 Au 7 5 2 -1 1 F dyz 6.237 -1 0 1 22 + 1763 118 1 Au 8 5 2 0 1 F dz2 6.237 -1 0 1 23 + 1764 118 1 Au 9 5 2 1 1 F dxz 6.237 -1 0 1 24 + 1765 118 1 Au 10 5 2 2 1 F dx2-y2 6.237 -1 0 1 25 + 1766 118 1 Au 11 5 2 -2 2 F dxy 2.353 -1 0 1 26 + 1767 118 1 Au 12 5 2 -1 2 F dyz 2.353 -1 0 1 27 + 1768 118 1 Au 13 5 2 0 2 F dz2 2.353 -1 0 1 28 + 1769 118 1 Au 14 5 2 1 2 F dxz 2.353 -1 0 1 29 + 1770 118 1 Au 15 5 2 2 2 F dx2-y2 2.353 -1 0 1 30 + 1771 119 1 Au 1 6 0 0 1 F s 6.557 -1 0 1 31 + 1772 119 1 Au 2 6 0 0 2 F s 4.181 -1 0 1 32 + 1773 119 1 Au 3 6 1 -1 1 F py 6.893 -1 0 1 33 + 1774 119 1 Au 4 6 1 0 1 F pz 6.893 -1 0 1 34 + 1775 119 1 Au 5 6 1 1 1 F px 6.893 -1 0 1 35 + 1776 119 1 Au 6 5 2 -2 1 F dxy 6.237 -1 0 1 36 + 1777 119 1 Au 7 5 2 -1 1 F dyz 6.237 -1 0 1 37 + 1778 119 1 Au 8 5 2 0 1 F dz2 6.237 -1 0 1 38 + 1779 119 1 Au 9 5 2 1 1 F dxz 6.237 -1 0 1 39 + 1780 119 1 Au 10 5 2 2 1 F dx2-y2 6.237 -1 0 1 40 + 1781 119 1 Au 11 5 2 -2 2 F dxy 2.353 -1 0 1 41 + 1782 119 1 Au 12 5 2 -1 2 F dyz 2.353 -1 0 1 42 + 1783 119 1 Au 13 5 2 0 2 F dz2 2.353 -1 0 1 43 + 1784 119 1 Au 14 5 2 1 2 F dxz 2.353 -1 0 1 44 + 1785 119 1 Au 15 5 2 2 2 F dx2-y2 2.353 -1 0 1 45 + 1786 120 1 Au 1 6 0 0 1 F s 6.557 -1 0 1 46 + 1787 120 1 Au 2 6 0 0 2 F s 4.181 -1 0 1 47 + 1788 120 1 Au 3 6 1 -1 1 F py 6.893 -1 0 1 48 + 1789 120 1 Au 4 6 1 0 1 F pz 6.893 -1 0 1 49 + 1790 120 1 Au 5 6 1 1 1 F px 6.893 -1 0 1 50 + 1791 120 1 Au 6 5 2 -2 1 F dxy 6.237 -1 0 1 51 + 1792 120 1 Au 7 5 2 -1 1 F dyz 6.237 -1 0 1 52 + 1793 120 1 Au 8 5 2 0 1 F dz2 6.237 -1 0 1 53 + 1794 120 1 Au 9 5 2 1 1 F dxz 6.237 -1 0 1 54 + 1795 120 1 Au 10 5 2 2 1 F dx2-y2 6.237 -1 0 1 55 + 1796 120 1 Au 11 5 2 -2 2 F dxy 2.353 -1 0 1 56 + 1797 120 1 Au 12 5 2 -1 2 F dyz 2.353 -1 0 1 57 + 1798 120 1 Au 13 5 2 0 2 F dz2 2.353 -1 0 1 58 + 1799 120 1 Au 14 5 2 1 2 F dxz 2.353 -1 0 1 59 + 1800 120 1 Au 15 5 2 2 2 F dx2-y2 2.353 -1 0 1 60 + 1801 121 1 Au 1 6 0 0 1 F s 6.557 0 1 1 1 + 1802 121 1 Au 2 6 0 0 2 F s 4.181 0 1 1 2 + 1803 121 1 Au 3 6 1 -1 1 F py 6.893 0 1 1 3 + 1804 121 1 Au 4 6 1 0 1 F pz 6.893 0 1 1 4 + 1805 121 1 Au 5 6 1 1 1 F px 6.893 0 1 1 5 + 1806 121 1 Au 6 5 2 -2 1 F dxy 6.237 0 1 1 6 + 1807 121 1 Au 7 5 2 -1 1 F dyz 6.237 0 1 1 7 + 1808 121 1 Au 8 5 2 0 1 F dz2 6.237 0 1 1 8 + 1809 121 1 Au 9 5 2 1 1 F dxz 6.237 0 1 1 9 + 1810 121 1 Au 10 5 2 2 1 F dx2-y2 6.237 0 1 1 10 + 1811 121 1 Au 11 5 2 -2 2 F dxy 2.353 0 1 1 11 + 1812 121 1 Au 12 5 2 -1 2 F dyz 2.353 0 1 1 12 + 1813 121 1 Au 13 5 2 0 2 F dz2 2.353 0 1 1 13 + 1814 121 1 Au 14 5 2 1 2 F dxz 2.353 0 1 1 14 + 1815 121 1 Au 15 5 2 2 2 F dx2-y2 2.353 0 1 1 15 + 1816 122 1 Au 1 6 0 0 1 F s 6.557 0 1 1 16 + 1817 122 1 Au 2 6 0 0 2 F s 4.181 0 1 1 17 + 1818 122 1 Au 3 6 1 -1 1 F py 6.893 0 1 1 18 + 1819 122 1 Au 4 6 1 0 1 F pz 6.893 0 1 1 19 + 1820 122 1 Au 5 6 1 1 1 F px 6.893 0 1 1 20 + 1821 122 1 Au 6 5 2 -2 1 F dxy 6.237 0 1 1 21 + 1822 122 1 Au 7 5 2 -1 1 F dyz 6.237 0 1 1 22 + 1823 122 1 Au 8 5 2 0 1 F dz2 6.237 0 1 1 23 + 1824 122 1 Au 9 5 2 1 1 F dxz 6.237 0 1 1 24 + 1825 122 1 Au 10 5 2 2 1 F dx2-y2 6.237 0 1 1 25 + 1826 122 1 Au 11 5 2 -2 2 F dxy 2.353 0 1 1 26 + 1827 122 1 Au 12 5 2 -1 2 F dyz 2.353 0 1 1 27 + 1828 122 1 Au 13 5 2 0 2 F dz2 2.353 0 1 1 28 + 1829 122 1 Au 14 5 2 1 2 F dxz 2.353 0 1 1 29 + 1830 122 1 Au 15 5 2 2 2 F dx2-y2 2.353 0 1 1 30 + 1831 123 1 Au 1 6 0 0 1 F s 6.557 0 1 1 31 + 1832 123 1 Au 2 6 0 0 2 F s 4.181 0 1 1 32 + 1833 123 1 Au 3 6 1 -1 1 F py 6.893 0 1 1 33 + 1834 123 1 Au 4 6 1 0 1 F pz 6.893 0 1 1 34 + 1835 123 1 Au 5 6 1 1 1 F px 6.893 0 1 1 35 + 1836 123 1 Au 6 5 2 -2 1 F dxy 6.237 0 1 1 36 + 1837 123 1 Au 7 5 2 -1 1 F dyz 6.237 0 1 1 37 + 1838 123 1 Au 8 5 2 0 1 F dz2 6.237 0 1 1 38 + 1839 123 1 Au 9 5 2 1 1 F dxz 6.237 0 1 1 39 + 1840 123 1 Au 10 5 2 2 1 F dx2-y2 6.237 0 1 1 40 + 1841 123 1 Au 11 5 2 -2 2 F dxy 2.353 0 1 1 41 + 1842 123 1 Au 12 5 2 -1 2 F dyz 2.353 0 1 1 42 + 1843 123 1 Au 13 5 2 0 2 F dz2 2.353 0 1 1 43 + 1844 123 1 Au 14 5 2 1 2 F dxz 2.353 0 1 1 44 + 1845 123 1 Au 15 5 2 2 2 F dx2-y2 2.353 0 1 1 45 + 1846 124 1 Au 1 6 0 0 1 F s 6.557 0 1 1 46 + 1847 124 1 Au 2 6 0 0 2 F s 4.181 0 1 1 47 + 1848 124 1 Au 3 6 1 -1 1 F py 6.893 0 1 1 48 + 1849 124 1 Au 4 6 1 0 1 F pz 6.893 0 1 1 49 + 1850 124 1 Au 5 6 1 1 1 F px 6.893 0 1 1 50 + 1851 124 1 Au 6 5 2 -2 1 F dxy 6.237 0 1 1 51 + 1852 124 1 Au 7 5 2 -1 1 F dyz 6.237 0 1 1 52 + 1853 124 1 Au 8 5 2 0 1 F dz2 6.237 0 1 1 53 + 1854 124 1 Au 9 5 2 1 1 F dxz 6.237 0 1 1 54 + 1855 124 1 Au 10 5 2 2 1 F dx2-y2 6.237 0 1 1 55 + 1856 124 1 Au 11 5 2 -2 2 F dxy 2.353 0 1 1 56 + 1857 124 1 Au 12 5 2 -1 2 F dyz 2.353 0 1 1 57 + 1858 124 1 Au 13 5 2 0 2 F dz2 2.353 0 1 1 58 + 1859 124 1 Au 14 5 2 1 2 F dxz 2.353 0 1 1 59 + 1860 124 1 Au 15 5 2 2 2 F dx2-y2 2.353 0 1 1 60 + 1861 125 1 Au 1 6 0 0 1 F s 6.557 1 1 1 1 + 1862 125 1 Au 2 6 0 0 2 F s 4.181 1 1 1 2 + 1863 125 1 Au 3 6 1 -1 1 F py 6.893 1 1 1 3 + 1864 125 1 Au 4 6 1 0 1 F pz 6.893 1 1 1 4 + 1865 125 1 Au 5 6 1 1 1 F px 6.893 1 1 1 5 + 1866 125 1 Au 6 5 2 -2 1 F dxy 6.237 1 1 1 6 + 1867 125 1 Au 7 5 2 -1 1 F dyz 6.237 1 1 1 7 + 1868 125 1 Au 8 5 2 0 1 F dz2 6.237 1 1 1 8 + 1869 125 1 Au 9 5 2 1 1 F dxz 6.237 1 1 1 9 + 1870 125 1 Au 10 5 2 2 1 F dx2-y2 6.237 1 1 1 10 + 1871 125 1 Au 11 5 2 -2 2 F dxy 2.353 1 1 1 11 + 1872 125 1 Au 12 5 2 -1 2 F dyz 2.353 1 1 1 12 + 1873 125 1 Au 13 5 2 0 2 F dz2 2.353 1 1 1 13 + 1874 125 1 Au 14 5 2 1 2 F dxz 2.353 1 1 1 14 + 1875 125 1 Au 15 5 2 2 2 F dx2-y2 2.353 1 1 1 15 + 1876 126 1 Au 1 6 0 0 1 F s 6.557 1 1 1 16 + 1877 126 1 Au 2 6 0 0 2 F s 4.181 1 1 1 17 + 1878 126 1 Au 3 6 1 -1 1 F py 6.893 1 1 1 18 + 1879 126 1 Au 4 6 1 0 1 F pz 6.893 1 1 1 19 + 1880 126 1 Au 5 6 1 1 1 F px 6.893 1 1 1 20 + 1881 126 1 Au 6 5 2 -2 1 F dxy 6.237 1 1 1 21 + 1882 126 1 Au 7 5 2 -1 1 F dyz 6.237 1 1 1 22 + 1883 126 1 Au 8 5 2 0 1 F dz2 6.237 1 1 1 23 + 1884 126 1 Au 9 5 2 1 1 F dxz 6.237 1 1 1 24 + 1885 126 1 Au 10 5 2 2 1 F dx2-y2 6.237 1 1 1 25 + 1886 126 1 Au 11 5 2 -2 2 F dxy 2.353 1 1 1 26 + 1887 126 1 Au 12 5 2 -1 2 F dyz 2.353 1 1 1 27 + 1888 126 1 Au 13 5 2 0 2 F dz2 2.353 1 1 1 28 + 1889 126 1 Au 14 5 2 1 2 F dxz 2.353 1 1 1 29 + 1890 126 1 Au 15 5 2 2 2 F dx2-y2 2.353 1 1 1 30 + 1891 127 1 Au 1 6 0 0 1 F s 6.557 1 1 1 31 + 1892 127 1 Au 2 6 0 0 2 F s 4.181 1 1 1 32 + 1893 127 1 Au 3 6 1 -1 1 F py 6.893 1 1 1 33 + 1894 127 1 Au 4 6 1 0 1 F pz 6.893 1 1 1 34 + 1895 127 1 Au 5 6 1 1 1 F px 6.893 1 1 1 35 + 1896 127 1 Au 6 5 2 -2 1 F dxy 6.237 1 1 1 36 + 1897 127 1 Au 7 5 2 -1 1 F dyz 6.237 1 1 1 37 + 1898 127 1 Au 8 5 2 0 1 F dz2 6.237 1 1 1 38 + 1899 127 1 Au 9 5 2 1 1 F dxz 6.237 1 1 1 39 + 1900 127 1 Au 10 5 2 2 1 F dx2-y2 6.237 1 1 1 40 + 1901 127 1 Au 11 5 2 -2 2 F dxy 2.353 1 1 1 41 + 1902 127 1 Au 12 5 2 -1 2 F dyz 2.353 1 1 1 42 + 1903 127 1 Au 13 5 2 0 2 F dz2 2.353 1 1 1 43 + 1904 127 1 Au 14 5 2 1 2 F dxz 2.353 1 1 1 44 + 1905 127 1 Au 15 5 2 2 2 F dx2-y2 2.353 1 1 1 45 + 1906 128 1 Au 1 6 0 0 1 F s 6.557 1 1 1 46 + 1907 128 1 Au 2 6 0 0 2 F s 4.181 1 1 1 47 + 1908 128 1 Au 3 6 1 -1 1 F py 6.893 1 1 1 48 + 1909 128 1 Au 4 6 1 0 1 F pz 6.893 1 1 1 49 + 1910 128 1 Au 5 6 1 1 1 F px 6.893 1 1 1 50 + 1911 128 1 Au 6 5 2 -2 1 F dxy 6.237 1 1 1 51 + 1912 128 1 Au 7 5 2 -1 1 F dyz 6.237 1 1 1 52 + 1913 128 1 Au 8 5 2 0 1 F dz2 6.237 1 1 1 53 + 1914 128 1 Au 9 5 2 1 1 F dxz 6.237 1 1 1 54 + 1915 128 1 Au 10 5 2 2 1 F dx2-y2 6.237 1 1 1 55 + 1916 128 1 Au 11 5 2 -2 2 F dxy 2.353 1 1 1 56 + 1917 128 1 Au 12 5 2 -1 2 F dyz 2.353 1 1 1 57 + 1918 128 1 Au 13 5 2 0 2 F dz2 2.353 1 1 1 58 + 1919 128 1 Au 14 5 2 1 2 F dxz 2.353 1 1 1 59 + 1920 128 1 Au 15 5 2 2 2 F dx2-y2 2.353 1 1 1 60 + 1921 129 1 Au 1 6 0 0 1 F s 6.557 2 1 1 1 + 1922 129 1 Au 2 6 0 0 2 F s 4.181 2 1 1 2 + 1923 129 1 Au 3 6 1 -1 1 F py 6.893 2 1 1 3 + 1924 129 1 Au 4 6 1 0 1 F pz 6.893 2 1 1 4 + 1925 129 1 Au 5 6 1 1 1 F px 6.893 2 1 1 5 + 1926 129 1 Au 6 5 2 -2 1 F dxy 6.237 2 1 1 6 + 1927 129 1 Au 7 5 2 -1 1 F dyz 6.237 2 1 1 7 + 1928 129 1 Au 8 5 2 0 1 F dz2 6.237 2 1 1 8 + 1929 129 1 Au 9 5 2 1 1 F dxz 6.237 2 1 1 9 + 1930 129 1 Au 10 5 2 2 1 F dx2-y2 6.237 2 1 1 10 + 1931 129 1 Au 11 5 2 -2 2 F dxy 2.353 2 1 1 11 + 1932 129 1 Au 12 5 2 -1 2 F dyz 2.353 2 1 1 12 + 1933 129 1 Au 13 5 2 0 2 F dz2 2.353 2 1 1 13 + 1934 129 1 Au 14 5 2 1 2 F dxz 2.353 2 1 1 14 + 1935 129 1 Au 15 5 2 2 2 F dx2-y2 2.353 2 1 1 15 + 1936 130 1 Au 1 6 0 0 1 F s 6.557 2 1 1 16 + 1937 130 1 Au 2 6 0 0 2 F s 4.181 2 1 1 17 + 1938 130 1 Au 3 6 1 -1 1 F py 6.893 2 1 1 18 + 1939 130 1 Au 4 6 1 0 1 F pz 6.893 2 1 1 19 + 1940 130 1 Au 5 6 1 1 1 F px 6.893 2 1 1 20 + 1941 130 1 Au 6 5 2 -2 1 F dxy 6.237 2 1 1 21 + 1942 130 1 Au 7 5 2 -1 1 F dyz 6.237 2 1 1 22 + 1943 130 1 Au 8 5 2 0 1 F dz2 6.237 2 1 1 23 + 1944 130 1 Au 9 5 2 1 1 F dxz 6.237 2 1 1 24 + 1945 130 1 Au 10 5 2 2 1 F dx2-y2 6.237 2 1 1 25 + 1946 130 1 Au 11 5 2 -2 2 F dxy 2.353 2 1 1 26 + 1947 130 1 Au 12 5 2 -1 2 F dyz 2.353 2 1 1 27 + 1948 130 1 Au 13 5 2 0 2 F dz2 2.353 2 1 1 28 + 1949 130 1 Au 14 5 2 1 2 F dxz 2.353 2 1 1 29 + 1950 130 1 Au 15 5 2 2 2 F dx2-y2 2.353 2 1 1 30 + 1951 131 1 Au 1 6 0 0 1 F s 6.557 2 1 1 31 + 1952 131 1 Au 2 6 0 0 2 F s 4.181 2 1 1 32 + 1953 131 1 Au 3 6 1 -1 1 F py 6.893 2 1 1 33 + 1954 131 1 Au 4 6 1 0 1 F pz 6.893 2 1 1 34 + 1955 131 1 Au 5 6 1 1 1 F px 6.893 2 1 1 35 + 1956 131 1 Au 6 5 2 -2 1 F dxy 6.237 2 1 1 36 + 1957 131 1 Au 7 5 2 -1 1 F dyz 6.237 2 1 1 37 + 1958 131 1 Au 8 5 2 0 1 F dz2 6.237 2 1 1 38 + 1959 131 1 Au 9 5 2 1 1 F dxz 6.237 2 1 1 39 + 1960 131 1 Au 10 5 2 2 1 F dx2-y2 6.237 2 1 1 40 + 1961 131 1 Au 11 5 2 -2 2 F dxy 2.353 2 1 1 41 + 1962 131 1 Au 12 5 2 -1 2 F dyz 2.353 2 1 1 42 + 1963 131 1 Au 13 5 2 0 2 F dz2 2.353 2 1 1 43 + 1964 131 1 Au 14 5 2 1 2 F dxz 2.353 2 1 1 44 + 1965 131 1 Au 15 5 2 2 2 F dx2-y2 2.353 2 1 1 45 + 1966 132 1 Au 1 6 0 0 1 F s 6.557 2 1 1 46 + 1967 132 1 Au 2 6 0 0 2 F s 4.181 2 1 1 47 + 1968 132 1 Au 3 6 1 -1 1 F py 6.893 2 1 1 48 + 1969 132 1 Au 4 6 1 0 1 F pz 6.893 2 1 1 49 + 1970 132 1 Au 5 6 1 1 1 F px 6.893 2 1 1 50 + 1971 132 1 Au 6 5 2 -2 1 F dxy 6.237 2 1 1 51 + 1972 132 1 Au 7 5 2 -1 1 F dyz 6.237 2 1 1 52 + 1973 132 1 Au 8 5 2 0 1 F dz2 6.237 2 1 1 53 + 1974 132 1 Au 9 5 2 1 1 F dxz 6.237 2 1 1 54 + 1975 132 1 Au 10 5 2 2 1 F dx2-y2 6.237 2 1 1 55 + 1976 132 1 Au 11 5 2 -2 2 F dxy 2.353 2 1 1 56 + 1977 132 1 Au 12 5 2 -1 2 F dyz 2.353 2 1 1 57 + 1978 132 1 Au 13 5 2 0 2 F dz2 2.353 2 1 1 58 + 1979 132 1 Au 14 5 2 1 2 F dxz 2.353 2 1 1 59 + 1980 132 1 Au 15 5 2 2 2 F dx2-y2 2.353 2 1 1 60 + 1981 133 1 Au 1 6 0 0 1 F s 6.557 -2 1 1 1 + 1982 133 1 Au 2 6 0 0 2 F s 4.181 -2 1 1 2 + 1983 133 1 Au 3 6 1 -1 1 F py 6.893 -2 1 1 3 + 1984 133 1 Au 4 6 1 0 1 F pz 6.893 -2 1 1 4 + 1985 133 1 Au 5 6 1 1 1 F px 6.893 -2 1 1 5 + 1986 133 1 Au 6 5 2 -2 1 F dxy 6.237 -2 1 1 6 + 1987 133 1 Au 7 5 2 -1 1 F dyz 6.237 -2 1 1 7 + 1988 133 1 Au 8 5 2 0 1 F dz2 6.237 -2 1 1 8 + 1989 133 1 Au 9 5 2 1 1 F dxz 6.237 -2 1 1 9 + 1990 133 1 Au 10 5 2 2 1 F dx2-y2 6.237 -2 1 1 10 + 1991 133 1 Au 11 5 2 -2 2 F dxy 2.353 -2 1 1 11 + 1992 133 1 Au 12 5 2 -1 2 F dyz 2.353 -2 1 1 12 + 1993 133 1 Au 13 5 2 0 2 F dz2 2.353 -2 1 1 13 + 1994 133 1 Au 14 5 2 1 2 F dxz 2.353 -2 1 1 14 + 1995 133 1 Au 15 5 2 2 2 F dx2-y2 2.353 -2 1 1 15 + 1996 134 1 Au 1 6 0 0 1 F s 6.557 -2 1 1 16 + 1997 134 1 Au 2 6 0 0 2 F s 4.181 -2 1 1 17 + 1998 134 1 Au 3 6 1 -1 1 F py 6.893 -2 1 1 18 + 1999 134 1 Au 4 6 1 0 1 F pz 6.893 -2 1 1 19 + 2000 134 1 Au 5 6 1 1 1 F px 6.893 -2 1 1 20 + 2001 134 1 Au 6 5 2 -2 1 F dxy 6.237 -2 1 1 21 + 2002 134 1 Au 7 5 2 -1 1 F dyz 6.237 -2 1 1 22 + 2003 134 1 Au 8 5 2 0 1 F dz2 6.237 -2 1 1 23 + 2004 134 1 Au 9 5 2 1 1 F dxz 6.237 -2 1 1 24 + 2005 134 1 Au 10 5 2 2 1 F dx2-y2 6.237 -2 1 1 25 + 2006 134 1 Au 11 5 2 -2 2 F dxy 2.353 -2 1 1 26 + 2007 134 1 Au 12 5 2 -1 2 F dyz 2.353 -2 1 1 27 + 2008 134 1 Au 13 5 2 0 2 F dz2 2.353 -2 1 1 28 + 2009 134 1 Au 14 5 2 1 2 F dxz 2.353 -2 1 1 29 + 2010 134 1 Au 15 5 2 2 2 F dx2-y2 2.353 -2 1 1 30 + 2011 135 1 Au 1 6 0 0 1 F s 6.557 -2 1 1 31 + 2012 135 1 Au 2 6 0 0 2 F s 4.181 -2 1 1 32 + 2013 135 1 Au 3 6 1 -1 1 F py 6.893 -2 1 1 33 + 2014 135 1 Au 4 6 1 0 1 F pz 6.893 -2 1 1 34 + 2015 135 1 Au 5 6 1 1 1 F px 6.893 -2 1 1 35 + 2016 135 1 Au 6 5 2 -2 1 F dxy 6.237 -2 1 1 36 + 2017 135 1 Au 7 5 2 -1 1 F dyz 6.237 -2 1 1 37 + 2018 135 1 Au 8 5 2 0 1 F dz2 6.237 -2 1 1 38 + 2019 135 1 Au 9 5 2 1 1 F dxz 6.237 -2 1 1 39 + 2020 135 1 Au 10 5 2 2 1 F dx2-y2 6.237 -2 1 1 40 + 2021 135 1 Au 11 5 2 -2 2 F dxy 2.353 -2 1 1 41 + 2022 135 1 Au 12 5 2 -1 2 F dyz 2.353 -2 1 1 42 + 2023 135 1 Au 13 5 2 0 2 F dz2 2.353 -2 1 1 43 + 2024 135 1 Au 14 5 2 1 2 F dxz 2.353 -2 1 1 44 + 2025 135 1 Au 15 5 2 2 2 F dx2-y2 2.353 -2 1 1 45 + 2026 136 1 Au 1 6 0 0 1 F s 6.557 -2 1 1 46 + 2027 136 1 Au 2 6 0 0 2 F s 4.181 -2 1 1 47 + 2028 136 1 Au 3 6 1 -1 1 F py 6.893 -2 1 1 48 + 2029 136 1 Au 4 6 1 0 1 F pz 6.893 -2 1 1 49 + 2030 136 1 Au 5 6 1 1 1 F px 6.893 -2 1 1 50 + 2031 136 1 Au 6 5 2 -2 1 F dxy 6.237 -2 1 1 51 + 2032 136 1 Au 7 5 2 -1 1 F dyz 6.237 -2 1 1 52 + 2033 136 1 Au 8 5 2 0 1 F dz2 6.237 -2 1 1 53 + 2034 136 1 Au 9 5 2 1 1 F dxz 6.237 -2 1 1 54 + 2035 136 1 Au 10 5 2 2 1 F dx2-y2 6.237 -2 1 1 55 + 2036 136 1 Au 11 5 2 -2 2 F dxy 2.353 -2 1 1 56 + 2037 136 1 Au 12 5 2 -1 2 F dyz 2.353 -2 1 1 57 + 2038 136 1 Au 13 5 2 0 2 F dz2 2.353 -2 1 1 58 + 2039 136 1 Au 14 5 2 1 2 F dxz 2.353 -2 1 1 59 + 2040 136 1 Au 15 5 2 2 2 F dx2-y2 2.353 -2 1 1 60 + 2041 137 1 Au 1 6 0 0 1 F s 6.557 -1 1 1 1 + 2042 137 1 Au 2 6 0 0 2 F s 4.181 -1 1 1 2 + 2043 137 1 Au 3 6 1 -1 1 F py 6.893 -1 1 1 3 + 2044 137 1 Au 4 6 1 0 1 F pz 6.893 -1 1 1 4 + 2045 137 1 Au 5 6 1 1 1 F px 6.893 -1 1 1 5 + 2046 137 1 Au 6 5 2 -2 1 F dxy 6.237 -1 1 1 6 + 2047 137 1 Au 7 5 2 -1 1 F dyz 6.237 -1 1 1 7 + 2048 137 1 Au 8 5 2 0 1 F dz2 6.237 -1 1 1 8 + 2049 137 1 Au 9 5 2 1 1 F dxz 6.237 -1 1 1 9 + 2050 137 1 Au 10 5 2 2 1 F dx2-y2 6.237 -1 1 1 10 + 2051 137 1 Au 11 5 2 -2 2 F dxy 2.353 -1 1 1 11 + 2052 137 1 Au 12 5 2 -1 2 F dyz 2.353 -1 1 1 12 + 2053 137 1 Au 13 5 2 0 2 F dz2 2.353 -1 1 1 13 + 2054 137 1 Au 14 5 2 1 2 F dxz 2.353 -1 1 1 14 + 2055 137 1 Au 15 5 2 2 2 F dx2-y2 2.353 -1 1 1 15 + 2056 138 1 Au 1 6 0 0 1 F s 6.557 -1 1 1 16 + 2057 138 1 Au 2 6 0 0 2 F s 4.181 -1 1 1 17 + 2058 138 1 Au 3 6 1 -1 1 F py 6.893 -1 1 1 18 + 2059 138 1 Au 4 6 1 0 1 F pz 6.893 -1 1 1 19 + 2060 138 1 Au 5 6 1 1 1 F px 6.893 -1 1 1 20 + 2061 138 1 Au 6 5 2 -2 1 F dxy 6.237 -1 1 1 21 + 2062 138 1 Au 7 5 2 -1 1 F dyz 6.237 -1 1 1 22 + 2063 138 1 Au 8 5 2 0 1 F dz2 6.237 -1 1 1 23 + 2064 138 1 Au 9 5 2 1 1 F dxz 6.237 -1 1 1 24 + 2065 138 1 Au 10 5 2 2 1 F dx2-y2 6.237 -1 1 1 25 + 2066 138 1 Au 11 5 2 -2 2 F dxy 2.353 -1 1 1 26 + 2067 138 1 Au 12 5 2 -1 2 F dyz 2.353 -1 1 1 27 + 2068 138 1 Au 13 5 2 0 2 F dz2 2.353 -1 1 1 28 + 2069 138 1 Au 14 5 2 1 2 F dxz 2.353 -1 1 1 29 + 2070 138 1 Au 15 5 2 2 2 F dx2-y2 2.353 -1 1 1 30 + 2071 139 1 Au 1 6 0 0 1 F s 6.557 -1 1 1 31 + 2072 139 1 Au 2 6 0 0 2 F s 4.181 -1 1 1 32 + 2073 139 1 Au 3 6 1 -1 1 F py 6.893 -1 1 1 33 + 2074 139 1 Au 4 6 1 0 1 F pz 6.893 -1 1 1 34 + 2075 139 1 Au 5 6 1 1 1 F px 6.893 -1 1 1 35 + 2076 139 1 Au 6 5 2 -2 1 F dxy 6.237 -1 1 1 36 + 2077 139 1 Au 7 5 2 -1 1 F dyz 6.237 -1 1 1 37 + 2078 139 1 Au 8 5 2 0 1 F dz2 6.237 -1 1 1 38 + 2079 139 1 Au 9 5 2 1 1 F dxz 6.237 -1 1 1 39 + 2080 139 1 Au 10 5 2 2 1 F dx2-y2 6.237 -1 1 1 40 + 2081 139 1 Au 11 5 2 -2 2 F dxy 2.353 -1 1 1 41 + 2082 139 1 Au 12 5 2 -1 2 F dyz 2.353 -1 1 1 42 + 2083 139 1 Au 13 5 2 0 2 F dz2 2.353 -1 1 1 43 + 2084 139 1 Au 14 5 2 1 2 F dxz 2.353 -1 1 1 44 + 2085 139 1 Au 15 5 2 2 2 F dx2-y2 2.353 -1 1 1 45 + 2086 140 1 Au 1 6 0 0 1 F s 6.557 -1 1 1 46 + 2087 140 1 Au 2 6 0 0 2 F s 4.181 -1 1 1 47 + 2088 140 1 Au 3 6 1 -1 1 F py 6.893 -1 1 1 48 + 2089 140 1 Au 4 6 1 0 1 F pz 6.893 -1 1 1 49 + 2090 140 1 Au 5 6 1 1 1 F px 6.893 -1 1 1 50 + 2091 140 1 Au 6 5 2 -2 1 F dxy 6.237 -1 1 1 51 + 2092 140 1 Au 7 5 2 -1 1 F dyz 6.237 -1 1 1 52 + 2093 140 1 Au 8 5 2 0 1 F dz2 6.237 -1 1 1 53 + 2094 140 1 Au 9 5 2 1 1 F dxz 6.237 -1 1 1 54 + 2095 140 1 Au 10 5 2 2 1 F dx2-y2 6.237 -1 1 1 55 + 2096 140 1 Au 11 5 2 -2 2 F dxy 2.353 -1 1 1 56 + 2097 140 1 Au 12 5 2 -1 2 F dyz 2.353 -1 1 1 57 + 2098 140 1 Au 13 5 2 0 2 F dz2 2.353 -1 1 1 58 + 2099 140 1 Au 14 5 2 1 2 F dxz 2.353 -1 1 1 59 + 2100 140 1 Au 15 5 2 2 2 F dx2-y2 2.353 -1 1 1 60 + 2101 141 1 Au 1 6 0 0 1 F s 6.557 0 2 1 1 + 2102 141 1 Au 2 6 0 0 2 F s 4.181 0 2 1 2 + 2103 141 1 Au 3 6 1 -1 1 F py 6.893 0 2 1 3 + 2104 141 1 Au 4 6 1 0 1 F pz 6.893 0 2 1 4 + 2105 141 1 Au 5 6 1 1 1 F px 6.893 0 2 1 5 + 2106 141 1 Au 6 5 2 -2 1 F dxy 6.237 0 2 1 6 + 2107 141 1 Au 7 5 2 -1 1 F dyz 6.237 0 2 1 7 + 2108 141 1 Au 8 5 2 0 1 F dz2 6.237 0 2 1 8 + 2109 141 1 Au 9 5 2 1 1 F dxz 6.237 0 2 1 9 + 2110 141 1 Au 10 5 2 2 1 F dx2-y2 6.237 0 2 1 10 + 2111 141 1 Au 11 5 2 -2 2 F dxy 2.353 0 2 1 11 + 2112 141 1 Au 12 5 2 -1 2 F dyz 2.353 0 2 1 12 + 2113 141 1 Au 13 5 2 0 2 F dz2 2.353 0 2 1 13 + 2114 141 1 Au 14 5 2 1 2 F dxz 2.353 0 2 1 14 + 2115 141 1 Au 15 5 2 2 2 F dx2-y2 2.353 0 2 1 15 + 2116 142 1 Au 1 6 0 0 1 F s 6.557 0 2 1 16 + 2117 142 1 Au 2 6 0 0 2 F s 4.181 0 2 1 17 + 2118 142 1 Au 3 6 1 -1 1 F py 6.893 0 2 1 18 + 2119 142 1 Au 4 6 1 0 1 F pz 6.893 0 2 1 19 + 2120 142 1 Au 5 6 1 1 1 F px 6.893 0 2 1 20 + 2121 142 1 Au 6 5 2 -2 1 F dxy 6.237 0 2 1 21 + 2122 142 1 Au 7 5 2 -1 1 F dyz 6.237 0 2 1 22 + 2123 142 1 Au 8 5 2 0 1 F dz2 6.237 0 2 1 23 + 2124 142 1 Au 9 5 2 1 1 F dxz 6.237 0 2 1 24 + 2125 142 1 Au 10 5 2 2 1 F dx2-y2 6.237 0 2 1 25 + 2126 142 1 Au 11 5 2 -2 2 F dxy 2.353 0 2 1 26 + 2127 142 1 Au 12 5 2 -1 2 F dyz 2.353 0 2 1 27 + 2128 142 1 Au 13 5 2 0 2 F dz2 2.353 0 2 1 28 + 2129 142 1 Au 14 5 2 1 2 F dxz 2.353 0 2 1 29 + 2130 142 1 Au 15 5 2 2 2 F dx2-y2 2.353 0 2 1 30 + 2131 143 1 Au 1 6 0 0 1 F s 6.557 0 2 1 31 + 2132 143 1 Au 2 6 0 0 2 F s 4.181 0 2 1 32 + 2133 143 1 Au 3 6 1 -1 1 F py 6.893 0 2 1 33 + 2134 143 1 Au 4 6 1 0 1 F pz 6.893 0 2 1 34 + 2135 143 1 Au 5 6 1 1 1 F px 6.893 0 2 1 35 + 2136 143 1 Au 6 5 2 -2 1 F dxy 6.237 0 2 1 36 + 2137 143 1 Au 7 5 2 -1 1 F dyz 6.237 0 2 1 37 + 2138 143 1 Au 8 5 2 0 1 F dz2 6.237 0 2 1 38 + 2139 143 1 Au 9 5 2 1 1 F dxz 6.237 0 2 1 39 + 2140 143 1 Au 10 5 2 2 1 F dx2-y2 6.237 0 2 1 40 + 2141 143 1 Au 11 5 2 -2 2 F dxy 2.353 0 2 1 41 + 2142 143 1 Au 12 5 2 -1 2 F dyz 2.353 0 2 1 42 + 2143 143 1 Au 13 5 2 0 2 F dz2 2.353 0 2 1 43 + 2144 143 1 Au 14 5 2 1 2 F dxz 2.353 0 2 1 44 + 2145 143 1 Au 15 5 2 2 2 F dx2-y2 2.353 0 2 1 45 + 2146 144 1 Au 1 6 0 0 1 F s 6.557 0 2 1 46 + 2147 144 1 Au 2 6 0 0 2 F s 4.181 0 2 1 47 + 2148 144 1 Au 3 6 1 -1 1 F py 6.893 0 2 1 48 + 2149 144 1 Au 4 6 1 0 1 F pz 6.893 0 2 1 49 + 2150 144 1 Au 5 6 1 1 1 F px 6.893 0 2 1 50 + 2151 144 1 Au 6 5 2 -2 1 F dxy 6.237 0 2 1 51 + 2152 144 1 Au 7 5 2 -1 1 F dyz 6.237 0 2 1 52 + 2153 144 1 Au 8 5 2 0 1 F dz2 6.237 0 2 1 53 + 2154 144 1 Au 9 5 2 1 1 F dxz 6.237 0 2 1 54 + 2155 144 1 Au 10 5 2 2 1 F dx2-y2 6.237 0 2 1 55 + 2156 144 1 Au 11 5 2 -2 2 F dxy 2.353 0 2 1 56 + 2157 144 1 Au 12 5 2 -1 2 F dyz 2.353 0 2 1 57 + 2158 144 1 Au 13 5 2 0 2 F dz2 2.353 0 2 1 58 + 2159 144 1 Au 14 5 2 1 2 F dxz 2.353 0 2 1 59 + 2160 144 1 Au 15 5 2 2 2 F dx2-y2 2.353 0 2 1 60 + 2161 145 1 Au 1 6 0 0 1 F s 6.557 1 2 1 1 + 2162 145 1 Au 2 6 0 0 2 F s 4.181 1 2 1 2 + 2163 145 1 Au 3 6 1 -1 1 F py 6.893 1 2 1 3 + 2164 145 1 Au 4 6 1 0 1 F pz 6.893 1 2 1 4 + 2165 145 1 Au 5 6 1 1 1 F px 6.893 1 2 1 5 + 2166 145 1 Au 6 5 2 -2 1 F dxy 6.237 1 2 1 6 + 2167 145 1 Au 7 5 2 -1 1 F dyz 6.237 1 2 1 7 + 2168 145 1 Au 8 5 2 0 1 F dz2 6.237 1 2 1 8 + 2169 145 1 Au 9 5 2 1 1 F dxz 6.237 1 2 1 9 + 2170 145 1 Au 10 5 2 2 1 F dx2-y2 6.237 1 2 1 10 + 2171 145 1 Au 11 5 2 -2 2 F dxy 2.353 1 2 1 11 + 2172 145 1 Au 12 5 2 -1 2 F dyz 2.353 1 2 1 12 + 2173 145 1 Au 13 5 2 0 2 F dz2 2.353 1 2 1 13 + 2174 145 1 Au 14 5 2 1 2 F dxz 2.353 1 2 1 14 + 2175 145 1 Au 15 5 2 2 2 F dx2-y2 2.353 1 2 1 15 + 2176 146 1 Au 1 6 0 0 1 F s 6.557 1 2 1 16 + 2177 146 1 Au 2 6 0 0 2 F s 4.181 1 2 1 17 + 2178 146 1 Au 3 6 1 -1 1 F py 6.893 1 2 1 18 + 2179 146 1 Au 4 6 1 0 1 F pz 6.893 1 2 1 19 + 2180 146 1 Au 5 6 1 1 1 F px 6.893 1 2 1 20 + 2181 146 1 Au 6 5 2 -2 1 F dxy 6.237 1 2 1 21 + 2182 146 1 Au 7 5 2 -1 1 F dyz 6.237 1 2 1 22 + 2183 146 1 Au 8 5 2 0 1 F dz2 6.237 1 2 1 23 + 2184 146 1 Au 9 5 2 1 1 F dxz 6.237 1 2 1 24 + 2185 146 1 Au 10 5 2 2 1 F dx2-y2 6.237 1 2 1 25 + 2186 146 1 Au 11 5 2 -2 2 F dxy 2.353 1 2 1 26 + 2187 146 1 Au 12 5 2 -1 2 F dyz 2.353 1 2 1 27 + 2188 146 1 Au 13 5 2 0 2 F dz2 2.353 1 2 1 28 + 2189 146 1 Au 14 5 2 1 2 F dxz 2.353 1 2 1 29 + 2190 146 1 Au 15 5 2 2 2 F dx2-y2 2.353 1 2 1 30 + 2191 147 1 Au 1 6 0 0 1 F s 6.557 1 2 1 31 + 2192 147 1 Au 2 6 0 0 2 F s 4.181 1 2 1 32 + 2193 147 1 Au 3 6 1 -1 1 F py 6.893 1 2 1 33 + 2194 147 1 Au 4 6 1 0 1 F pz 6.893 1 2 1 34 + 2195 147 1 Au 5 6 1 1 1 F px 6.893 1 2 1 35 + 2196 147 1 Au 6 5 2 -2 1 F dxy 6.237 1 2 1 36 + 2197 147 1 Au 7 5 2 -1 1 F dyz 6.237 1 2 1 37 + 2198 147 1 Au 8 5 2 0 1 F dz2 6.237 1 2 1 38 + 2199 147 1 Au 9 5 2 1 1 F dxz 6.237 1 2 1 39 + 2200 147 1 Au 10 5 2 2 1 F dx2-y2 6.237 1 2 1 40 + 2201 147 1 Au 11 5 2 -2 2 F dxy 2.353 1 2 1 41 + 2202 147 1 Au 12 5 2 -1 2 F dyz 2.353 1 2 1 42 + 2203 147 1 Au 13 5 2 0 2 F dz2 2.353 1 2 1 43 + 2204 147 1 Au 14 5 2 1 2 F dxz 2.353 1 2 1 44 + 2205 147 1 Au 15 5 2 2 2 F dx2-y2 2.353 1 2 1 45 + 2206 148 1 Au 1 6 0 0 1 F s 6.557 1 2 1 46 + 2207 148 1 Au 2 6 0 0 2 F s 4.181 1 2 1 47 + 2208 148 1 Au 3 6 1 -1 1 F py 6.893 1 2 1 48 + 2209 148 1 Au 4 6 1 0 1 F pz 6.893 1 2 1 49 + 2210 148 1 Au 5 6 1 1 1 F px 6.893 1 2 1 50 + 2211 148 1 Au 6 5 2 -2 1 F dxy 6.237 1 2 1 51 + 2212 148 1 Au 7 5 2 -1 1 F dyz 6.237 1 2 1 52 + 2213 148 1 Au 8 5 2 0 1 F dz2 6.237 1 2 1 53 + 2214 148 1 Au 9 5 2 1 1 F dxz 6.237 1 2 1 54 + 2215 148 1 Au 10 5 2 2 1 F dx2-y2 6.237 1 2 1 55 + 2216 148 1 Au 11 5 2 -2 2 F dxy 2.353 1 2 1 56 + 2217 148 1 Au 12 5 2 -1 2 F dyz 2.353 1 2 1 57 + 2218 148 1 Au 13 5 2 0 2 F dz2 2.353 1 2 1 58 + 2219 148 1 Au 14 5 2 1 2 F dxz 2.353 1 2 1 59 + 2220 148 1 Au 15 5 2 2 2 F dx2-y2 2.353 1 2 1 60 + 2221 149 1 Au 1 6 0 0 1 F s 6.557 2 2 1 1 + 2222 149 1 Au 2 6 0 0 2 F s 4.181 2 2 1 2 + 2223 149 1 Au 3 6 1 -1 1 F py 6.893 2 2 1 3 + 2224 149 1 Au 4 6 1 0 1 F pz 6.893 2 2 1 4 + 2225 149 1 Au 5 6 1 1 1 F px 6.893 2 2 1 5 + 2226 149 1 Au 6 5 2 -2 1 F dxy 6.237 2 2 1 6 + 2227 149 1 Au 7 5 2 -1 1 F dyz 6.237 2 2 1 7 + 2228 149 1 Au 8 5 2 0 1 F dz2 6.237 2 2 1 8 + 2229 149 1 Au 9 5 2 1 1 F dxz 6.237 2 2 1 9 + 2230 149 1 Au 10 5 2 2 1 F dx2-y2 6.237 2 2 1 10 + 2231 149 1 Au 11 5 2 -2 2 F dxy 2.353 2 2 1 11 + 2232 149 1 Au 12 5 2 -1 2 F dyz 2.353 2 2 1 12 + 2233 149 1 Au 13 5 2 0 2 F dz2 2.353 2 2 1 13 + 2234 149 1 Au 14 5 2 1 2 F dxz 2.353 2 2 1 14 + 2235 149 1 Au 15 5 2 2 2 F dx2-y2 2.353 2 2 1 15 + 2236 150 1 Au 1 6 0 0 1 F s 6.557 2 2 1 16 + 2237 150 1 Au 2 6 0 0 2 F s 4.181 2 2 1 17 + 2238 150 1 Au 3 6 1 -1 1 F py 6.893 2 2 1 18 + 2239 150 1 Au 4 6 1 0 1 F pz 6.893 2 2 1 19 + 2240 150 1 Au 5 6 1 1 1 F px 6.893 2 2 1 20 + 2241 150 1 Au 6 5 2 -2 1 F dxy 6.237 2 2 1 21 + 2242 150 1 Au 7 5 2 -1 1 F dyz 6.237 2 2 1 22 + 2243 150 1 Au 8 5 2 0 1 F dz2 6.237 2 2 1 23 + 2244 150 1 Au 9 5 2 1 1 F dxz 6.237 2 2 1 24 + 2245 150 1 Au 10 5 2 2 1 F dx2-y2 6.237 2 2 1 25 + 2246 150 1 Au 11 5 2 -2 2 F dxy 2.353 2 2 1 26 + 2247 150 1 Au 12 5 2 -1 2 F dyz 2.353 2 2 1 27 + 2248 150 1 Au 13 5 2 0 2 F dz2 2.353 2 2 1 28 + 2249 150 1 Au 14 5 2 1 2 F dxz 2.353 2 2 1 29 + 2250 150 1 Au 15 5 2 2 2 F dx2-y2 2.353 2 2 1 30 + 2251 151 1 Au 1 6 0 0 1 F s 6.557 2 2 1 31 + 2252 151 1 Au 2 6 0 0 2 F s 4.181 2 2 1 32 + 2253 151 1 Au 3 6 1 -1 1 F py 6.893 2 2 1 33 + 2254 151 1 Au 4 6 1 0 1 F pz 6.893 2 2 1 34 + 2255 151 1 Au 5 6 1 1 1 F px 6.893 2 2 1 35 + 2256 151 1 Au 6 5 2 -2 1 F dxy 6.237 2 2 1 36 + 2257 151 1 Au 7 5 2 -1 1 F dyz 6.237 2 2 1 37 + 2258 151 1 Au 8 5 2 0 1 F dz2 6.237 2 2 1 38 + 2259 151 1 Au 9 5 2 1 1 F dxz 6.237 2 2 1 39 + 2260 151 1 Au 10 5 2 2 1 F dx2-y2 6.237 2 2 1 40 + 2261 151 1 Au 11 5 2 -2 2 F dxy 2.353 2 2 1 41 + 2262 151 1 Au 12 5 2 -1 2 F dyz 2.353 2 2 1 42 + 2263 151 1 Au 13 5 2 0 2 F dz2 2.353 2 2 1 43 + 2264 151 1 Au 14 5 2 1 2 F dxz 2.353 2 2 1 44 + 2265 151 1 Au 15 5 2 2 2 F dx2-y2 2.353 2 2 1 45 + 2266 152 1 Au 1 6 0 0 1 F s 6.557 2 2 1 46 + 2267 152 1 Au 2 6 0 0 2 F s 4.181 2 2 1 47 + 2268 152 1 Au 3 6 1 -1 1 F py 6.893 2 2 1 48 + 2269 152 1 Au 4 6 1 0 1 F pz 6.893 2 2 1 49 + 2270 152 1 Au 5 6 1 1 1 F px 6.893 2 2 1 50 + 2271 152 1 Au 6 5 2 -2 1 F dxy 6.237 2 2 1 51 + 2272 152 1 Au 7 5 2 -1 1 F dyz 6.237 2 2 1 52 + 2273 152 1 Au 8 5 2 0 1 F dz2 6.237 2 2 1 53 + 2274 152 1 Au 9 5 2 1 1 F dxz 6.237 2 2 1 54 + 2275 152 1 Au 10 5 2 2 1 F dx2-y2 6.237 2 2 1 55 + 2276 152 1 Au 11 5 2 -2 2 F dxy 2.353 2 2 1 56 + 2277 152 1 Au 12 5 2 -1 2 F dyz 2.353 2 2 1 57 + 2278 152 1 Au 13 5 2 0 2 F dz2 2.353 2 2 1 58 + 2279 152 1 Au 14 5 2 1 2 F dxz 2.353 2 2 1 59 + 2280 152 1 Au 15 5 2 2 2 F dx2-y2 2.353 2 2 1 60 + 2281 153 1 Au 1 6 0 0 1 F s 6.557 -2 2 1 1 + 2282 153 1 Au 2 6 0 0 2 F s 4.181 -2 2 1 2 + 2283 153 1 Au 3 6 1 -1 1 F py 6.893 -2 2 1 3 + 2284 153 1 Au 4 6 1 0 1 F pz 6.893 -2 2 1 4 + 2285 153 1 Au 5 6 1 1 1 F px 6.893 -2 2 1 5 + 2286 153 1 Au 6 5 2 -2 1 F dxy 6.237 -2 2 1 6 + 2287 153 1 Au 7 5 2 -1 1 F dyz 6.237 -2 2 1 7 + 2288 153 1 Au 8 5 2 0 1 F dz2 6.237 -2 2 1 8 + 2289 153 1 Au 9 5 2 1 1 F dxz 6.237 -2 2 1 9 + 2290 153 1 Au 10 5 2 2 1 F dx2-y2 6.237 -2 2 1 10 + 2291 153 1 Au 11 5 2 -2 2 F dxy 2.353 -2 2 1 11 + 2292 153 1 Au 12 5 2 -1 2 F dyz 2.353 -2 2 1 12 + 2293 153 1 Au 13 5 2 0 2 F dz2 2.353 -2 2 1 13 + 2294 153 1 Au 14 5 2 1 2 F dxz 2.353 -2 2 1 14 + 2295 153 1 Au 15 5 2 2 2 F dx2-y2 2.353 -2 2 1 15 + 2296 154 1 Au 1 6 0 0 1 F s 6.557 -2 2 1 16 + 2297 154 1 Au 2 6 0 0 2 F s 4.181 -2 2 1 17 + 2298 154 1 Au 3 6 1 -1 1 F py 6.893 -2 2 1 18 + 2299 154 1 Au 4 6 1 0 1 F pz 6.893 -2 2 1 19 + 2300 154 1 Au 5 6 1 1 1 F px 6.893 -2 2 1 20 + 2301 154 1 Au 6 5 2 -2 1 F dxy 6.237 -2 2 1 21 + 2302 154 1 Au 7 5 2 -1 1 F dyz 6.237 -2 2 1 22 + 2303 154 1 Au 8 5 2 0 1 F dz2 6.237 -2 2 1 23 + 2304 154 1 Au 9 5 2 1 1 F dxz 6.237 -2 2 1 24 + 2305 154 1 Au 10 5 2 2 1 F dx2-y2 6.237 -2 2 1 25 + 2306 154 1 Au 11 5 2 -2 2 F dxy 2.353 -2 2 1 26 + 2307 154 1 Au 12 5 2 -1 2 F dyz 2.353 -2 2 1 27 + 2308 154 1 Au 13 5 2 0 2 F dz2 2.353 -2 2 1 28 + 2309 154 1 Au 14 5 2 1 2 F dxz 2.353 -2 2 1 29 + 2310 154 1 Au 15 5 2 2 2 F dx2-y2 2.353 -2 2 1 30 + 2311 155 1 Au 1 6 0 0 1 F s 6.557 -2 2 1 31 + 2312 155 1 Au 2 6 0 0 2 F s 4.181 -2 2 1 32 + 2313 155 1 Au 3 6 1 -1 1 F py 6.893 -2 2 1 33 + 2314 155 1 Au 4 6 1 0 1 F pz 6.893 -2 2 1 34 + 2315 155 1 Au 5 6 1 1 1 F px 6.893 -2 2 1 35 + 2316 155 1 Au 6 5 2 -2 1 F dxy 6.237 -2 2 1 36 + 2317 155 1 Au 7 5 2 -1 1 F dyz 6.237 -2 2 1 37 + 2318 155 1 Au 8 5 2 0 1 F dz2 6.237 -2 2 1 38 + 2319 155 1 Au 9 5 2 1 1 F dxz 6.237 -2 2 1 39 + 2320 155 1 Au 10 5 2 2 1 F dx2-y2 6.237 -2 2 1 40 + 2321 155 1 Au 11 5 2 -2 2 F dxy 2.353 -2 2 1 41 + 2322 155 1 Au 12 5 2 -1 2 F dyz 2.353 -2 2 1 42 + 2323 155 1 Au 13 5 2 0 2 F dz2 2.353 -2 2 1 43 + 2324 155 1 Au 14 5 2 1 2 F dxz 2.353 -2 2 1 44 + 2325 155 1 Au 15 5 2 2 2 F dx2-y2 2.353 -2 2 1 45 + 2326 156 1 Au 1 6 0 0 1 F s 6.557 -2 2 1 46 + 2327 156 1 Au 2 6 0 0 2 F s 4.181 -2 2 1 47 + 2328 156 1 Au 3 6 1 -1 1 F py 6.893 -2 2 1 48 + 2329 156 1 Au 4 6 1 0 1 F pz 6.893 -2 2 1 49 + 2330 156 1 Au 5 6 1 1 1 F px 6.893 -2 2 1 50 + 2331 156 1 Au 6 5 2 -2 1 F dxy 6.237 -2 2 1 51 + 2332 156 1 Au 7 5 2 -1 1 F dyz 6.237 -2 2 1 52 + 2333 156 1 Au 8 5 2 0 1 F dz2 6.237 -2 2 1 53 + 2334 156 1 Au 9 5 2 1 1 F dxz 6.237 -2 2 1 54 + 2335 156 1 Au 10 5 2 2 1 F dx2-y2 6.237 -2 2 1 55 + 2336 156 1 Au 11 5 2 -2 2 F dxy 2.353 -2 2 1 56 + 2337 156 1 Au 12 5 2 -1 2 F dyz 2.353 -2 2 1 57 + 2338 156 1 Au 13 5 2 0 2 F dz2 2.353 -2 2 1 58 + 2339 156 1 Au 14 5 2 1 2 F dxz 2.353 -2 2 1 59 + 2340 156 1 Au 15 5 2 2 2 F dx2-y2 2.353 -2 2 1 60 + 2341 157 1 Au 1 6 0 0 1 F s 6.557 -1 2 1 1 + 2342 157 1 Au 2 6 0 0 2 F s 4.181 -1 2 1 2 + 2343 157 1 Au 3 6 1 -1 1 F py 6.893 -1 2 1 3 + 2344 157 1 Au 4 6 1 0 1 F pz 6.893 -1 2 1 4 + 2345 157 1 Au 5 6 1 1 1 F px 6.893 -1 2 1 5 + 2346 157 1 Au 6 5 2 -2 1 F dxy 6.237 -1 2 1 6 + 2347 157 1 Au 7 5 2 -1 1 F dyz 6.237 -1 2 1 7 + 2348 157 1 Au 8 5 2 0 1 F dz2 6.237 -1 2 1 8 + 2349 157 1 Au 9 5 2 1 1 F dxz 6.237 -1 2 1 9 + 2350 157 1 Au 10 5 2 2 1 F dx2-y2 6.237 -1 2 1 10 + 2351 157 1 Au 11 5 2 -2 2 F dxy 2.353 -1 2 1 11 + 2352 157 1 Au 12 5 2 -1 2 F dyz 2.353 -1 2 1 12 + 2353 157 1 Au 13 5 2 0 2 F dz2 2.353 -1 2 1 13 + 2354 157 1 Au 14 5 2 1 2 F dxz 2.353 -1 2 1 14 + 2355 157 1 Au 15 5 2 2 2 F dx2-y2 2.353 -1 2 1 15 + 2356 158 1 Au 1 6 0 0 1 F s 6.557 -1 2 1 16 + 2357 158 1 Au 2 6 0 0 2 F s 4.181 -1 2 1 17 + 2358 158 1 Au 3 6 1 -1 1 F py 6.893 -1 2 1 18 + 2359 158 1 Au 4 6 1 0 1 F pz 6.893 -1 2 1 19 + 2360 158 1 Au 5 6 1 1 1 F px 6.893 -1 2 1 20 + 2361 158 1 Au 6 5 2 -2 1 F dxy 6.237 -1 2 1 21 + 2362 158 1 Au 7 5 2 -1 1 F dyz 6.237 -1 2 1 22 + 2363 158 1 Au 8 5 2 0 1 F dz2 6.237 -1 2 1 23 + 2364 158 1 Au 9 5 2 1 1 F dxz 6.237 -1 2 1 24 + 2365 158 1 Au 10 5 2 2 1 F dx2-y2 6.237 -1 2 1 25 + 2366 158 1 Au 11 5 2 -2 2 F dxy 2.353 -1 2 1 26 + 2367 158 1 Au 12 5 2 -1 2 F dyz 2.353 -1 2 1 27 + 2368 158 1 Au 13 5 2 0 2 F dz2 2.353 -1 2 1 28 + 2369 158 1 Au 14 5 2 1 2 F dxz 2.353 -1 2 1 29 + 2370 158 1 Au 15 5 2 2 2 F dx2-y2 2.353 -1 2 1 30 + 2371 159 1 Au 1 6 0 0 1 F s 6.557 -1 2 1 31 + 2372 159 1 Au 2 6 0 0 2 F s 4.181 -1 2 1 32 + 2373 159 1 Au 3 6 1 -1 1 F py 6.893 -1 2 1 33 + 2374 159 1 Au 4 6 1 0 1 F pz 6.893 -1 2 1 34 + 2375 159 1 Au 5 6 1 1 1 F px 6.893 -1 2 1 35 + 2376 159 1 Au 6 5 2 -2 1 F dxy 6.237 -1 2 1 36 + 2377 159 1 Au 7 5 2 -1 1 F dyz 6.237 -1 2 1 37 + 2378 159 1 Au 8 5 2 0 1 F dz2 6.237 -1 2 1 38 + 2379 159 1 Au 9 5 2 1 1 F dxz 6.237 -1 2 1 39 + 2380 159 1 Au 10 5 2 2 1 F dx2-y2 6.237 -1 2 1 40 + 2381 159 1 Au 11 5 2 -2 2 F dxy 2.353 -1 2 1 41 + 2382 159 1 Au 12 5 2 -1 2 F dyz 2.353 -1 2 1 42 + 2383 159 1 Au 13 5 2 0 2 F dz2 2.353 -1 2 1 43 + 2384 159 1 Au 14 5 2 1 2 F dxz 2.353 -1 2 1 44 + 2385 159 1 Au 15 5 2 2 2 F dx2-y2 2.353 -1 2 1 45 + 2386 160 1 Au 1 6 0 0 1 F s 6.557 -1 2 1 46 + 2387 160 1 Au 2 6 0 0 2 F s 4.181 -1 2 1 47 + 2388 160 1 Au 3 6 1 -1 1 F py 6.893 -1 2 1 48 + 2389 160 1 Au 4 6 1 0 1 F pz 6.893 -1 2 1 49 + 2390 160 1 Au 5 6 1 1 1 F px 6.893 -1 2 1 50 + 2391 160 1 Au 6 5 2 -2 1 F dxy 6.237 -1 2 1 51 + 2392 160 1 Au 7 5 2 -1 1 F dyz 6.237 -1 2 1 52 + 2393 160 1 Au 8 5 2 0 1 F dz2 6.237 -1 2 1 53 + 2394 160 1 Au 9 5 2 1 1 F dxz 6.237 -1 2 1 54 + 2395 160 1 Au 10 5 2 2 1 F dx2-y2 6.237 -1 2 1 55 + 2396 160 1 Au 11 5 2 -2 2 F dxy 2.353 -1 2 1 56 + 2397 160 1 Au 12 5 2 -1 2 F dyz 2.353 -1 2 1 57 + 2398 160 1 Au 13 5 2 0 2 F dz2 2.353 -1 2 1 58 + 2399 160 1 Au 14 5 2 1 2 F dxz 2.353 -1 2 1 59 + 2400 160 1 Au 15 5 2 2 2 F dx2-y2 2.353 -1 2 1 60 + 2401 161 1 Au 1 6 0 0 1 F s 6.557 0 -2 1 1 + 2402 161 1 Au 2 6 0 0 2 F s 4.181 0 -2 1 2 + 2403 161 1 Au 3 6 1 -1 1 F py 6.893 0 -2 1 3 + 2404 161 1 Au 4 6 1 0 1 F pz 6.893 0 -2 1 4 + 2405 161 1 Au 5 6 1 1 1 F px 6.893 0 -2 1 5 + 2406 161 1 Au 6 5 2 -2 1 F dxy 6.237 0 -2 1 6 + 2407 161 1 Au 7 5 2 -1 1 F dyz 6.237 0 -2 1 7 + 2408 161 1 Au 8 5 2 0 1 F dz2 6.237 0 -2 1 8 + 2409 161 1 Au 9 5 2 1 1 F dxz 6.237 0 -2 1 9 + 2410 161 1 Au 10 5 2 2 1 F dx2-y2 6.237 0 -2 1 10 + 2411 161 1 Au 11 5 2 -2 2 F dxy 2.353 0 -2 1 11 + 2412 161 1 Au 12 5 2 -1 2 F dyz 2.353 0 -2 1 12 + 2413 161 1 Au 13 5 2 0 2 F dz2 2.353 0 -2 1 13 + 2414 161 1 Au 14 5 2 1 2 F dxz 2.353 0 -2 1 14 + 2415 161 1 Au 15 5 2 2 2 F dx2-y2 2.353 0 -2 1 15 + 2416 162 1 Au 1 6 0 0 1 F s 6.557 0 -2 1 16 + 2417 162 1 Au 2 6 0 0 2 F s 4.181 0 -2 1 17 + 2418 162 1 Au 3 6 1 -1 1 F py 6.893 0 -2 1 18 + 2419 162 1 Au 4 6 1 0 1 F pz 6.893 0 -2 1 19 + 2420 162 1 Au 5 6 1 1 1 F px 6.893 0 -2 1 20 + 2421 162 1 Au 6 5 2 -2 1 F dxy 6.237 0 -2 1 21 + 2422 162 1 Au 7 5 2 -1 1 F dyz 6.237 0 -2 1 22 + 2423 162 1 Au 8 5 2 0 1 F dz2 6.237 0 -2 1 23 + 2424 162 1 Au 9 5 2 1 1 F dxz 6.237 0 -2 1 24 + 2425 162 1 Au 10 5 2 2 1 F dx2-y2 6.237 0 -2 1 25 + 2426 162 1 Au 11 5 2 -2 2 F dxy 2.353 0 -2 1 26 + 2427 162 1 Au 12 5 2 -1 2 F dyz 2.353 0 -2 1 27 + 2428 162 1 Au 13 5 2 0 2 F dz2 2.353 0 -2 1 28 + 2429 162 1 Au 14 5 2 1 2 F dxz 2.353 0 -2 1 29 + 2430 162 1 Au 15 5 2 2 2 F dx2-y2 2.353 0 -2 1 30 + 2431 163 1 Au 1 6 0 0 1 F s 6.557 0 -2 1 31 + 2432 163 1 Au 2 6 0 0 2 F s 4.181 0 -2 1 32 + 2433 163 1 Au 3 6 1 -1 1 F py 6.893 0 -2 1 33 + 2434 163 1 Au 4 6 1 0 1 F pz 6.893 0 -2 1 34 + 2435 163 1 Au 5 6 1 1 1 F px 6.893 0 -2 1 35 + 2436 163 1 Au 6 5 2 -2 1 F dxy 6.237 0 -2 1 36 + 2437 163 1 Au 7 5 2 -1 1 F dyz 6.237 0 -2 1 37 + 2438 163 1 Au 8 5 2 0 1 F dz2 6.237 0 -2 1 38 + 2439 163 1 Au 9 5 2 1 1 F dxz 6.237 0 -2 1 39 + 2440 163 1 Au 10 5 2 2 1 F dx2-y2 6.237 0 -2 1 40 + 2441 163 1 Au 11 5 2 -2 2 F dxy 2.353 0 -2 1 41 + 2442 163 1 Au 12 5 2 -1 2 F dyz 2.353 0 -2 1 42 + 2443 163 1 Au 13 5 2 0 2 F dz2 2.353 0 -2 1 43 + 2444 163 1 Au 14 5 2 1 2 F dxz 2.353 0 -2 1 44 + 2445 163 1 Au 15 5 2 2 2 F dx2-y2 2.353 0 -2 1 45 + 2446 164 1 Au 1 6 0 0 1 F s 6.557 0 -2 1 46 + 2447 164 1 Au 2 6 0 0 2 F s 4.181 0 -2 1 47 + 2448 164 1 Au 3 6 1 -1 1 F py 6.893 0 -2 1 48 + 2449 164 1 Au 4 6 1 0 1 F pz 6.893 0 -2 1 49 + 2450 164 1 Au 5 6 1 1 1 F px 6.893 0 -2 1 50 + 2451 164 1 Au 6 5 2 -2 1 F dxy 6.237 0 -2 1 51 + 2452 164 1 Au 7 5 2 -1 1 F dyz 6.237 0 -2 1 52 + 2453 164 1 Au 8 5 2 0 1 F dz2 6.237 0 -2 1 53 + 2454 164 1 Au 9 5 2 1 1 F dxz 6.237 0 -2 1 54 + 2455 164 1 Au 10 5 2 2 1 F dx2-y2 6.237 0 -2 1 55 + 2456 164 1 Au 11 5 2 -2 2 F dxy 2.353 0 -2 1 56 + 2457 164 1 Au 12 5 2 -1 2 F dyz 2.353 0 -2 1 57 + 2458 164 1 Au 13 5 2 0 2 F dz2 2.353 0 -2 1 58 + 2459 164 1 Au 14 5 2 1 2 F dxz 2.353 0 -2 1 59 + 2460 164 1 Au 15 5 2 2 2 F dx2-y2 2.353 0 -2 1 60 + 2461 165 1 Au 1 6 0 0 1 F s 6.557 1 -2 1 1 + 2462 165 1 Au 2 6 0 0 2 F s 4.181 1 -2 1 2 + 2463 165 1 Au 3 6 1 -1 1 F py 6.893 1 -2 1 3 + 2464 165 1 Au 4 6 1 0 1 F pz 6.893 1 -2 1 4 + 2465 165 1 Au 5 6 1 1 1 F px 6.893 1 -2 1 5 + 2466 165 1 Au 6 5 2 -2 1 F dxy 6.237 1 -2 1 6 + 2467 165 1 Au 7 5 2 -1 1 F dyz 6.237 1 -2 1 7 + 2468 165 1 Au 8 5 2 0 1 F dz2 6.237 1 -2 1 8 + 2469 165 1 Au 9 5 2 1 1 F dxz 6.237 1 -2 1 9 + 2470 165 1 Au 10 5 2 2 1 F dx2-y2 6.237 1 -2 1 10 + 2471 165 1 Au 11 5 2 -2 2 F dxy 2.353 1 -2 1 11 + 2472 165 1 Au 12 5 2 -1 2 F dyz 2.353 1 -2 1 12 + 2473 165 1 Au 13 5 2 0 2 F dz2 2.353 1 -2 1 13 + 2474 165 1 Au 14 5 2 1 2 F dxz 2.353 1 -2 1 14 + 2475 165 1 Au 15 5 2 2 2 F dx2-y2 2.353 1 -2 1 15 + 2476 166 1 Au 1 6 0 0 1 F s 6.557 1 -2 1 16 + 2477 166 1 Au 2 6 0 0 2 F s 4.181 1 -2 1 17 + 2478 166 1 Au 3 6 1 -1 1 F py 6.893 1 -2 1 18 + 2479 166 1 Au 4 6 1 0 1 F pz 6.893 1 -2 1 19 + 2480 166 1 Au 5 6 1 1 1 F px 6.893 1 -2 1 20 + 2481 166 1 Au 6 5 2 -2 1 F dxy 6.237 1 -2 1 21 + 2482 166 1 Au 7 5 2 -1 1 F dyz 6.237 1 -2 1 22 + 2483 166 1 Au 8 5 2 0 1 F dz2 6.237 1 -2 1 23 + 2484 166 1 Au 9 5 2 1 1 F dxz 6.237 1 -2 1 24 + 2485 166 1 Au 10 5 2 2 1 F dx2-y2 6.237 1 -2 1 25 + 2486 166 1 Au 11 5 2 -2 2 F dxy 2.353 1 -2 1 26 + 2487 166 1 Au 12 5 2 -1 2 F dyz 2.353 1 -2 1 27 + 2488 166 1 Au 13 5 2 0 2 F dz2 2.353 1 -2 1 28 + 2489 166 1 Au 14 5 2 1 2 F dxz 2.353 1 -2 1 29 + 2490 166 1 Au 15 5 2 2 2 F dx2-y2 2.353 1 -2 1 30 + 2491 167 1 Au 1 6 0 0 1 F s 6.557 1 -2 1 31 + 2492 167 1 Au 2 6 0 0 2 F s 4.181 1 -2 1 32 + 2493 167 1 Au 3 6 1 -1 1 F py 6.893 1 -2 1 33 + 2494 167 1 Au 4 6 1 0 1 F pz 6.893 1 -2 1 34 + 2495 167 1 Au 5 6 1 1 1 F px 6.893 1 -2 1 35 + 2496 167 1 Au 6 5 2 -2 1 F dxy 6.237 1 -2 1 36 + 2497 167 1 Au 7 5 2 -1 1 F dyz 6.237 1 -2 1 37 + 2498 167 1 Au 8 5 2 0 1 F dz2 6.237 1 -2 1 38 + 2499 167 1 Au 9 5 2 1 1 F dxz 6.237 1 -2 1 39 + 2500 167 1 Au 10 5 2 2 1 F dx2-y2 6.237 1 -2 1 40 + 2501 167 1 Au 11 5 2 -2 2 F dxy 2.353 1 -2 1 41 + 2502 167 1 Au 12 5 2 -1 2 F dyz 2.353 1 -2 1 42 + 2503 167 1 Au 13 5 2 0 2 F dz2 2.353 1 -2 1 43 + 2504 167 1 Au 14 5 2 1 2 F dxz 2.353 1 -2 1 44 + 2505 167 1 Au 15 5 2 2 2 F dx2-y2 2.353 1 -2 1 45 + 2506 168 1 Au 1 6 0 0 1 F s 6.557 1 -2 1 46 + 2507 168 1 Au 2 6 0 0 2 F s 4.181 1 -2 1 47 + 2508 168 1 Au 3 6 1 -1 1 F py 6.893 1 -2 1 48 + 2509 168 1 Au 4 6 1 0 1 F pz 6.893 1 -2 1 49 + 2510 168 1 Au 5 6 1 1 1 F px 6.893 1 -2 1 50 + 2511 168 1 Au 6 5 2 -2 1 F dxy 6.237 1 -2 1 51 + 2512 168 1 Au 7 5 2 -1 1 F dyz 6.237 1 -2 1 52 + 2513 168 1 Au 8 5 2 0 1 F dz2 6.237 1 -2 1 53 + 2514 168 1 Au 9 5 2 1 1 F dxz 6.237 1 -2 1 54 + 2515 168 1 Au 10 5 2 2 1 F dx2-y2 6.237 1 -2 1 55 + 2516 168 1 Au 11 5 2 -2 2 F dxy 2.353 1 -2 1 56 + 2517 168 1 Au 12 5 2 -1 2 F dyz 2.353 1 -2 1 57 + 2518 168 1 Au 13 5 2 0 2 F dz2 2.353 1 -2 1 58 + 2519 168 1 Au 14 5 2 1 2 F dxz 2.353 1 -2 1 59 + 2520 168 1 Au 15 5 2 2 2 F dx2-y2 2.353 1 -2 1 60 + 2521 169 1 Au 1 6 0 0 1 F s 6.557 2 -2 1 1 + 2522 169 1 Au 2 6 0 0 2 F s 4.181 2 -2 1 2 + 2523 169 1 Au 3 6 1 -1 1 F py 6.893 2 -2 1 3 + 2524 169 1 Au 4 6 1 0 1 F pz 6.893 2 -2 1 4 + 2525 169 1 Au 5 6 1 1 1 F px 6.893 2 -2 1 5 + 2526 169 1 Au 6 5 2 -2 1 F dxy 6.237 2 -2 1 6 + 2527 169 1 Au 7 5 2 -1 1 F dyz 6.237 2 -2 1 7 + 2528 169 1 Au 8 5 2 0 1 F dz2 6.237 2 -2 1 8 + 2529 169 1 Au 9 5 2 1 1 F dxz 6.237 2 -2 1 9 + 2530 169 1 Au 10 5 2 2 1 F dx2-y2 6.237 2 -2 1 10 + 2531 169 1 Au 11 5 2 -2 2 F dxy 2.353 2 -2 1 11 + 2532 169 1 Au 12 5 2 -1 2 F dyz 2.353 2 -2 1 12 + 2533 169 1 Au 13 5 2 0 2 F dz2 2.353 2 -2 1 13 + 2534 169 1 Au 14 5 2 1 2 F dxz 2.353 2 -2 1 14 + 2535 169 1 Au 15 5 2 2 2 F dx2-y2 2.353 2 -2 1 15 + 2536 170 1 Au 1 6 0 0 1 F s 6.557 2 -2 1 16 + 2537 170 1 Au 2 6 0 0 2 F s 4.181 2 -2 1 17 + 2538 170 1 Au 3 6 1 -1 1 F py 6.893 2 -2 1 18 + 2539 170 1 Au 4 6 1 0 1 F pz 6.893 2 -2 1 19 + 2540 170 1 Au 5 6 1 1 1 F px 6.893 2 -2 1 20 + 2541 170 1 Au 6 5 2 -2 1 F dxy 6.237 2 -2 1 21 + 2542 170 1 Au 7 5 2 -1 1 F dyz 6.237 2 -2 1 22 + 2543 170 1 Au 8 5 2 0 1 F dz2 6.237 2 -2 1 23 + 2544 170 1 Au 9 5 2 1 1 F dxz 6.237 2 -2 1 24 + 2545 170 1 Au 10 5 2 2 1 F dx2-y2 6.237 2 -2 1 25 + 2546 170 1 Au 11 5 2 -2 2 F dxy 2.353 2 -2 1 26 + 2547 170 1 Au 12 5 2 -1 2 F dyz 2.353 2 -2 1 27 + 2548 170 1 Au 13 5 2 0 2 F dz2 2.353 2 -2 1 28 + 2549 170 1 Au 14 5 2 1 2 F dxz 2.353 2 -2 1 29 + 2550 170 1 Au 15 5 2 2 2 F dx2-y2 2.353 2 -2 1 30 + 2551 171 1 Au 1 6 0 0 1 F s 6.557 2 -2 1 31 + 2552 171 1 Au 2 6 0 0 2 F s 4.181 2 -2 1 32 + 2553 171 1 Au 3 6 1 -1 1 F py 6.893 2 -2 1 33 + 2554 171 1 Au 4 6 1 0 1 F pz 6.893 2 -2 1 34 + 2555 171 1 Au 5 6 1 1 1 F px 6.893 2 -2 1 35 + 2556 171 1 Au 6 5 2 -2 1 F dxy 6.237 2 -2 1 36 + 2557 171 1 Au 7 5 2 -1 1 F dyz 6.237 2 -2 1 37 + 2558 171 1 Au 8 5 2 0 1 F dz2 6.237 2 -2 1 38 + 2559 171 1 Au 9 5 2 1 1 F dxz 6.237 2 -2 1 39 + 2560 171 1 Au 10 5 2 2 1 F dx2-y2 6.237 2 -2 1 40 + 2561 171 1 Au 11 5 2 -2 2 F dxy 2.353 2 -2 1 41 + 2562 171 1 Au 12 5 2 -1 2 F dyz 2.353 2 -2 1 42 + 2563 171 1 Au 13 5 2 0 2 F dz2 2.353 2 -2 1 43 + 2564 171 1 Au 14 5 2 1 2 F dxz 2.353 2 -2 1 44 + 2565 171 1 Au 15 5 2 2 2 F dx2-y2 2.353 2 -2 1 45 + 2566 172 1 Au 1 6 0 0 1 F s 6.557 2 -2 1 46 + 2567 172 1 Au 2 6 0 0 2 F s 4.181 2 -2 1 47 + 2568 172 1 Au 3 6 1 -1 1 F py 6.893 2 -2 1 48 + 2569 172 1 Au 4 6 1 0 1 F pz 6.893 2 -2 1 49 + 2570 172 1 Au 5 6 1 1 1 F px 6.893 2 -2 1 50 + 2571 172 1 Au 6 5 2 -2 1 F dxy 6.237 2 -2 1 51 + 2572 172 1 Au 7 5 2 -1 1 F dyz 6.237 2 -2 1 52 + 2573 172 1 Au 8 5 2 0 1 F dz2 6.237 2 -2 1 53 + 2574 172 1 Au 9 5 2 1 1 F dxz 6.237 2 -2 1 54 + 2575 172 1 Au 10 5 2 2 1 F dx2-y2 6.237 2 -2 1 55 + 2576 172 1 Au 11 5 2 -2 2 F dxy 2.353 2 -2 1 56 + 2577 172 1 Au 12 5 2 -1 2 F dyz 2.353 2 -2 1 57 + 2578 172 1 Au 13 5 2 0 2 F dz2 2.353 2 -2 1 58 + 2579 172 1 Au 14 5 2 1 2 F dxz 2.353 2 -2 1 59 + 2580 172 1 Au 15 5 2 2 2 F dx2-y2 2.353 2 -2 1 60 + 2581 173 1 Au 1 6 0 0 1 F s 6.557 -2 -2 1 1 + 2582 173 1 Au 2 6 0 0 2 F s 4.181 -2 -2 1 2 + 2583 173 1 Au 3 6 1 -1 1 F py 6.893 -2 -2 1 3 + 2584 173 1 Au 4 6 1 0 1 F pz 6.893 -2 -2 1 4 + 2585 173 1 Au 5 6 1 1 1 F px 6.893 -2 -2 1 5 + 2586 173 1 Au 6 5 2 -2 1 F dxy 6.237 -2 -2 1 6 + 2587 173 1 Au 7 5 2 -1 1 F dyz 6.237 -2 -2 1 7 + 2588 173 1 Au 8 5 2 0 1 F dz2 6.237 -2 -2 1 8 + 2589 173 1 Au 9 5 2 1 1 F dxz 6.237 -2 -2 1 9 + 2590 173 1 Au 10 5 2 2 1 F dx2-y2 6.237 -2 -2 1 10 + 2591 173 1 Au 11 5 2 -2 2 F dxy 2.353 -2 -2 1 11 + 2592 173 1 Au 12 5 2 -1 2 F dyz 2.353 -2 -2 1 12 + 2593 173 1 Au 13 5 2 0 2 F dz2 2.353 -2 -2 1 13 + 2594 173 1 Au 14 5 2 1 2 F dxz 2.353 -2 -2 1 14 + 2595 173 1 Au 15 5 2 2 2 F dx2-y2 2.353 -2 -2 1 15 + 2596 174 1 Au 1 6 0 0 1 F s 6.557 -2 -2 1 16 + 2597 174 1 Au 2 6 0 0 2 F s 4.181 -2 -2 1 17 + 2598 174 1 Au 3 6 1 -1 1 F py 6.893 -2 -2 1 18 + 2599 174 1 Au 4 6 1 0 1 F pz 6.893 -2 -2 1 19 + 2600 174 1 Au 5 6 1 1 1 F px 6.893 -2 -2 1 20 + 2601 174 1 Au 6 5 2 -2 1 F dxy 6.237 -2 -2 1 21 + 2602 174 1 Au 7 5 2 -1 1 F dyz 6.237 -2 -2 1 22 + 2603 174 1 Au 8 5 2 0 1 F dz2 6.237 -2 -2 1 23 + 2604 174 1 Au 9 5 2 1 1 F dxz 6.237 -2 -2 1 24 + 2605 174 1 Au 10 5 2 2 1 F dx2-y2 6.237 -2 -2 1 25 + 2606 174 1 Au 11 5 2 -2 2 F dxy 2.353 -2 -2 1 26 + 2607 174 1 Au 12 5 2 -1 2 F dyz 2.353 -2 -2 1 27 + 2608 174 1 Au 13 5 2 0 2 F dz2 2.353 -2 -2 1 28 + 2609 174 1 Au 14 5 2 1 2 F dxz 2.353 -2 -2 1 29 + 2610 174 1 Au 15 5 2 2 2 F dx2-y2 2.353 -2 -2 1 30 + 2611 175 1 Au 1 6 0 0 1 F s 6.557 -2 -2 1 31 + 2612 175 1 Au 2 6 0 0 2 F s 4.181 -2 -2 1 32 + 2613 175 1 Au 3 6 1 -1 1 F py 6.893 -2 -2 1 33 + 2614 175 1 Au 4 6 1 0 1 F pz 6.893 -2 -2 1 34 + 2615 175 1 Au 5 6 1 1 1 F px 6.893 -2 -2 1 35 + 2616 175 1 Au 6 5 2 -2 1 F dxy 6.237 -2 -2 1 36 + 2617 175 1 Au 7 5 2 -1 1 F dyz 6.237 -2 -2 1 37 + 2618 175 1 Au 8 5 2 0 1 F dz2 6.237 -2 -2 1 38 + 2619 175 1 Au 9 5 2 1 1 F dxz 6.237 -2 -2 1 39 + 2620 175 1 Au 10 5 2 2 1 F dx2-y2 6.237 -2 -2 1 40 + 2621 175 1 Au 11 5 2 -2 2 F dxy 2.353 -2 -2 1 41 + 2622 175 1 Au 12 5 2 -1 2 F dyz 2.353 -2 -2 1 42 + 2623 175 1 Au 13 5 2 0 2 F dz2 2.353 -2 -2 1 43 + 2624 175 1 Au 14 5 2 1 2 F dxz 2.353 -2 -2 1 44 + 2625 175 1 Au 15 5 2 2 2 F dx2-y2 2.353 -2 -2 1 45 + 2626 176 1 Au 1 6 0 0 1 F s 6.557 -2 -2 1 46 + 2627 176 1 Au 2 6 0 0 2 F s 4.181 -2 -2 1 47 + 2628 176 1 Au 3 6 1 -1 1 F py 6.893 -2 -2 1 48 + 2629 176 1 Au 4 6 1 0 1 F pz 6.893 -2 -2 1 49 + 2630 176 1 Au 5 6 1 1 1 F px 6.893 -2 -2 1 50 + 2631 176 1 Au 6 5 2 -2 1 F dxy 6.237 -2 -2 1 51 + 2632 176 1 Au 7 5 2 -1 1 F dyz 6.237 -2 -2 1 52 + 2633 176 1 Au 8 5 2 0 1 F dz2 6.237 -2 -2 1 53 + 2634 176 1 Au 9 5 2 1 1 F dxz 6.237 -2 -2 1 54 + 2635 176 1 Au 10 5 2 2 1 F dx2-y2 6.237 -2 -2 1 55 + 2636 176 1 Au 11 5 2 -2 2 F dxy 2.353 -2 -2 1 56 + 2637 176 1 Au 12 5 2 -1 2 F dyz 2.353 -2 -2 1 57 + 2638 176 1 Au 13 5 2 0 2 F dz2 2.353 -2 -2 1 58 + 2639 176 1 Au 14 5 2 1 2 F dxz 2.353 -2 -2 1 59 + 2640 176 1 Au 15 5 2 2 2 F dx2-y2 2.353 -2 -2 1 60 + 2641 177 1 Au 1 6 0 0 1 F s 6.557 -1 -2 1 1 + 2642 177 1 Au 2 6 0 0 2 F s 4.181 -1 -2 1 2 + 2643 177 1 Au 3 6 1 -1 1 F py 6.893 -1 -2 1 3 + 2644 177 1 Au 4 6 1 0 1 F pz 6.893 -1 -2 1 4 + 2645 177 1 Au 5 6 1 1 1 F px 6.893 -1 -2 1 5 + 2646 177 1 Au 6 5 2 -2 1 F dxy 6.237 -1 -2 1 6 + 2647 177 1 Au 7 5 2 -1 1 F dyz 6.237 -1 -2 1 7 + 2648 177 1 Au 8 5 2 0 1 F dz2 6.237 -1 -2 1 8 + 2649 177 1 Au 9 5 2 1 1 F dxz 6.237 -1 -2 1 9 + 2650 177 1 Au 10 5 2 2 1 F dx2-y2 6.237 -1 -2 1 10 + 2651 177 1 Au 11 5 2 -2 2 F dxy 2.353 -1 -2 1 11 + 2652 177 1 Au 12 5 2 -1 2 F dyz 2.353 -1 -2 1 12 + 2653 177 1 Au 13 5 2 0 2 F dz2 2.353 -1 -2 1 13 + 2654 177 1 Au 14 5 2 1 2 F dxz 2.353 -1 -2 1 14 + 2655 177 1 Au 15 5 2 2 2 F dx2-y2 2.353 -1 -2 1 15 + 2656 178 1 Au 1 6 0 0 1 F s 6.557 -1 -2 1 16 + 2657 178 1 Au 2 6 0 0 2 F s 4.181 -1 -2 1 17 + 2658 178 1 Au 3 6 1 -1 1 F py 6.893 -1 -2 1 18 + 2659 178 1 Au 4 6 1 0 1 F pz 6.893 -1 -2 1 19 + 2660 178 1 Au 5 6 1 1 1 F px 6.893 -1 -2 1 20 + 2661 178 1 Au 6 5 2 -2 1 F dxy 6.237 -1 -2 1 21 + 2662 178 1 Au 7 5 2 -1 1 F dyz 6.237 -1 -2 1 22 + 2663 178 1 Au 8 5 2 0 1 F dz2 6.237 -1 -2 1 23 + 2664 178 1 Au 9 5 2 1 1 F dxz 6.237 -1 -2 1 24 + 2665 178 1 Au 10 5 2 2 1 F dx2-y2 6.237 -1 -2 1 25 + 2666 178 1 Au 11 5 2 -2 2 F dxy 2.353 -1 -2 1 26 + 2667 178 1 Au 12 5 2 -1 2 F dyz 2.353 -1 -2 1 27 + 2668 178 1 Au 13 5 2 0 2 F dz2 2.353 -1 -2 1 28 + 2669 178 1 Au 14 5 2 1 2 F dxz 2.353 -1 -2 1 29 + 2670 178 1 Au 15 5 2 2 2 F dx2-y2 2.353 -1 -2 1 30 + 2671 179 1 Au 1 6 0 0 1 F s 6.557 -1 -2 1 31 + 2672 179 1 Au 2 6 0 0 2 F s 4.181 -1 -2 1 32 + 2673 179 1 Au 3 6 1 -1 1 F py 6.893 -1 -2 1 33 + 2674 179 1 Au 4 6 1 0 1 F pz 6.893 -1 -2 1 34 + 2675 179 1 Au 5 6 1 1 1 F px 6.893 -1 -2 1 35 + 2676 179 1 Au 6 5 2 -2 1 F dxy 6.237 -1 -2 1 36 + 2677 179 1 Au 7 5 2 -1 1 F dyz 6.237 -1 -2 1 37 + 2678 179 1 Au 8 5 2 0 1 F dz2 6.237 -1 -2 1 38 + 2679 179 1 Au 9 5 2 1 1 F dxz 6.237 -1 -2 1 39 + 2680 179 1 Au 10 5 2 2 1 F dx2-y2 6.237 -1 -2 1 40 + 2681 179 1 Au 11 5 2 -2 2 F dxy 2.353 -1 -2 1 41 + 2682 179 1 Au 12 5 2 -1 2 F dyz 2.353 -1 -2 1 42 + 2683 179 1 Au 13 5 2 0 2 F dz2 2.353 -1 -2 1 43 + 2684 179 1 Au 14 5 2 1 2 F dxz 2.353 -1 -2 1 44 + 2685 179 1 Au 15 5 2 2 2 F dx2-y2 2.353 -1 -2 1 45 + 2686 180 1 Au 1 6 0 0 1 F s 6.557 -1 -2 1 46 + 2687 180 1 Au 2 6 0 0 2 F s 4.181 -1 -2 1 47 + 2688 180 1 Au 3 6 1 -1 1 F py 6.893 -1 -2 1 48 + 2689 180 1 Au 4 6 1 0 1 F pz 6.893 -1 -2 1 49 + 2690 180 1 Au 5 6 1 1 1 F px 6.893 -1 -2 1 50 + 2691 180 1 Au 6 5 2 -2 1 F dxy 6.237 -1 -2 1 51 + 2692 180 1 Au 7 5 2 -1 1 F dyz 6.237 -1 -2 1 52 + 2693 180 1 Au 8 5 2 0 1 F dz2 6.237 -1 -2 1 53 + 2694 180 1 Au 9 5 2 1 1 F dxz 6.237 -1 -2 1 54 + 2695 180 1 Au 10 5 2 2 1 F dx2-y2 6.237 -1 -2 1 55 + 2696 180 1 Au 11 5 2 -2 2 F dxy 2.353 -1 -2 1 56 + 2697 180 1 Au 12 5 2 -1 2 F dyz 2.353 -1 -2 1 57 + 2698 180 1 Au 13 5 2 0 2 F dz2 2.353 -1 -2 1 58 + 2699 180 1 Au 14 5 2 1 2 F dxz 2.353 -1 -2 1 59 + 2700 180 1 Au 15 5 2 2 2 F dx2-y2 2.353 -1 -2 1 60 + 2701 181 1 Au 1 6 0 0 1 F s 6.557 0 -1 1 1 + 2702 181 1 Au 2 6 0 0 2 F s 4.181 0 -1 1 2 + 2703 181 1 Au 3 6 1 -1 1 F py 6.893 0 -1 1 3 + 2704 181 1 Au 4 6 1 0 1 F pz 6.893 0 -1 1 4 + 2705 181 1 Au 5 6 1 1 1 F px 6.893 0 -1 1 5 + 2706 181 1 Au 6 5 2 -2 1 F dxy 6.237 0 -1 1 6 + 2707 181 1 Au 7 5 2 -1 1 F dyz 6.237 0 -1 1 7 + 2708 181 1 Au 8 5 2 0 1 F dz2 6.237 0 -1 1 8 + 2709 181 1 Au 9 5 2 1 1 F dxz 6.237 0 -1 1 9 + 2710 181 1 Au 10 5 2 2 1 F dx2-y2 6.237 0 -1 1 10 + 2711 181 1 Au 11 5 2 -2 2 F dxy 2.353 0 -1 1 11 + 2712 181 1 Au 12 5 2 -1 2 F dyz 2.353 0 -1 1 12 + 2713 181 1 Au 13 5 2 0 2 F dz2 2.353 0 -1 1 13 + 2714 181 1 Au 14 5 2 1 2 F dxz 2.353 0 -1 1 14 + 2715 181 1 Au 15 5 2 2 2 F dx2-y2 2.353 0 -1 1 15 + 2716 182 1 Au 1 6 0 0 1 F s 6.557 0 -1 1 16 + 2717 182 1 Au 2 6 0 0 2 F s 4.181 0 -1 1 17 + 2718 182 1 Au 3 6 1 -1 1 F py 6.893 0 -1 1 18 + 2719 182 1 Au 4 6 1 0 1 F pz 6.893 0 -1 1 19 + 2720 182 1 Au 5 6 1 1 1 F px 6.893 0 -1 1 20 + 2721 182 1 Au 6 5 2 -2 1 F dxy 6.237 0 -1 1 21 + 2722 182 1 Au 7 5 2 -1 1 F dyz 6.237 0 -1 1 22 + 2723 182 1 Au 8 5 2 0 1 F dz2 6.237 0 -1 1 23 + 2724 182 1 Au 9 5 2 1 1 F dxz 6.237 0 -1 1 24 + 2725 182 1 Au 10 5 2 2 1 F dx2-y2 6.237 0 -1 1 25 + 2726 182 1 Au 11 5 2 -2 2 F dxy 2.353 0 -1 1 26 + 2727 182 1 Au 12 5 2 -1 2 F dyz 2.353 0 -1 1 27 + 2728 182 1 Au 13 5 2 0 2 F dz2 2.353 0 -1 1 28 + 2729 182 1 Au 14 5 2 1 2 F dxz 2.353 0 -1 1 29 + 2730 182 1 Au 15 5 2 2 2 F dx2-y2 2.353 0 -1 1 30 + 2731 183 1 Au 1 6 0 0 1 F s 6.557 0 -1 1 31 + 2732 183 1 Au 2 6 0 0 2 F s 4.181 0 -1 1 32 + 2733 183 1 Au 3 6 1 -1 1 F py 6.893 0 -1 1 33 + 2734 183 1 Au 4 6 1 0 1 F pz 6.893 0 -1 1 34 + 2735 183 1 Au 5 6 1 1 1 F px 6.893 0 -1 1 35 + 2736 183 1 Au 6 5 2 -2 1 F dxy 6.237 0 -1 1 36 + 2737 183 1 Au 7 5 2 -1 1 F dyz 6.237 0 -1 1 37 + 2738 183 1 Au 8 5 2 0 1 F dz2 6.237 0 -1 1 38 + 2739 183 1 Au 9 5 2 1 1 F dxz 6.237 0 -1 1 39 + 2740 183 1 Au 10 5 2 2 1 F dx2-y2 6.237 0 -1 1 40 + 2741 183 1 Au 11 5 2 -2 2 F dxy 2.353 0 -1 1 41 + 2742 183 1 Au 12 5 2 -1 2 F dyz 2.353 0 -1 1 42 + 2743 183 1 Au 13 5 2 0 2 F dz2 2.353 0 -1 1 43 + 2744 183 1 Au 14 5 2 1 2 F dxz 2.353 0 -1 1 44 + 2745 183 1 Au 15 5 2 2 2 F dx2-y2 2.353 0 -1 1 45 + 2746 184 1 Au 1 6 0 0 1 F s 6.557 0 -1 1 46 + 2747 184 1 Au 2 6 0 0 2 F s 4.181 0 -1 1 47 + 2748 184 1 Au 3 6 1 -1 1 F py 6.893 0 -1 1 48 + 2749 184 1 Au 4 6 1 0 1 F pz 6.893 0 -1 1 49 + 2750 184 1 Au 5 6 1 1 1 F px 6.893 0 -1 1 50 + 2751 184 1 Au 6 5 2 -2 1 F dxy 6.237 0 -1 1 51 + 2752 184 1 Au 7 5 2 -1 1 F dyz 6.237 0 -1 1 52 + 2753 184 1 Au 8 5 2 0 1 F dz2 6.237 0 -1 1 53 + 2754 184 1 Au 9 5 2 1 1 F dxz 6.237 0 -1 1 54 + 2755 184 1 Au 10 5 2 2 1 F dx2-y2 6.237 0 -1 1 55 + 2756 184 1 Au 11 5 2 -2 2 F dxy 2.353 0 -1 1 56 + 2757 184 1 Au 12 5 2 -1 2 F dyz 2.353 0 -1 1 57 + 2758 184 1 Au 13 5 2 0 2 F dz2 2.353 0 -1 1 58 + 2759 184 1 Au 14 5 2 1 2 F dxz 2.353 0 -1 1 59 + 2760 184 1 Au 15 5 2 2 2 F dx2-y2 2.353 0 -1 1 60 + 2761 185 1 Au 1 6 0 0 1 F s 6.557 1 -1 1 1 + 2762 185 1 Au 2 6 0 0 2 F s 4.181 1 -1 1 2 + 2763 185 1 Au 3 6 1 -1 1 F py 6.893 1 -1 1 3 + 2764 185 1 Au 4 6 1 0 1 F pz 6.893 1 -1 1 4 + 2765 185 1 Au 5 6 1 1 1 F px 6.893 1 -1 1 5 + 2766 185 1 Au 6 5 2 -2 1 F dxy 6.237 1 -1 1 6 + 2767 185 1 Au 7 5 2 -1 1 F dyz 6.237 1 -1 1 7 + 2768 185 1 Au 8 5 2 0 1 F dz2 6.237 1 -1 1 8 + 2769 185 1 Au 9 5 2 1 1 F dxz 6.237 1 -1 1 9 + 2770 185 1 Au 10 5 2 2 1 F dx2-y2 6.237 1 -1 1 10 + 2771 185 1 Au 11 5 2 -2 2 F dxy 2.353 1 -1 1 11 + 2772 185 1 Au 12 5 2 -1 2 F dyz 2.353 1 -1 1 12 + 2773 185 1 Au 13 5 2 0 2 F dz2 2.353 1 -1 1 13 + 2774 185 1 Au 14 5 2 1 2 F dxz 2.353 1 -1 1 14 + 2775 185 1 Au 15 5 2 2 2 F dx2-y2 2.353 1 -1 1 15 + 2776 186 1 Au 1 6 0 0 1 F s 6.557 1 -1 1 16 + 2777 186 1 Au 2 6 0 0 2 F s 4.181 1 -1 1 17 + 2778 186 1 Au 3 6 1 -1 1 F py 6.893 1 -1 1 18 + 2779 186 1 Au 4 6 1 0 1 F pz 6.893 1 -1 1 19 + 2780 186 1 Au 5 6 1 1 1 F px 6.893 1 -1 1 20 + 2781 186 1 Au 6 5 2 -2 1 F dxy 6.237 1 -1 1 21 + 2782 186 1 Au 7 5 2 -1 1 F dyz 6.237 1 -1 1 22 + 2783 186 1 Au 8 5 2 0 1 F dz2 6.237 1 -1 1 23 + 2784 186 1 Au 9 5 2 1 1 F dxz 6.237 1 -1 1 24 + 2785 186 1 Au 10 5 2 2 1 F dx2-y2 6.237 1 -1 1 25 + 2786 186 1 Au 11 5 2 -2 2 F dxy 2.353 1 -1 1 26 + 2787 186 1 Au 12 5 2 -1 2 F dyz 2.353 1 -1 1 27 + 2788 186 1 Au 13 5 2 0 2 F dz2 2.353 1 -1 1 28 + 2789 186 1 Au 14 5 2 1 2 F dxz 2.353 1 -1 1 29 + 2790 186 1 Au 15 5 2 2 2 F dx2-y2 2.353 1 -1 1 30 + 2791 187 1 Au 1 6 0 0 1 F s 6.557 1 -1 1 31 + 2792 187 1 Au 2 6 0 0 2 F s 4.181 1 -1 1 32 + 2793 187 1 Au 3 6 1 -1 1 F py 6.893 1 -1 1 33 + 2794 187 1 Au 4 6 1 0 1 F pz 6.893 1 -1 1 34 + 2795 187 1 Au 5 6 1 1 1 F px 6.893 1 -1 1 35 + 2796 187 1 Au 6 5 2 -2 1 F dxy 6.237 1 -1 1 36 + 2797 187 1 Au 7 5 2 -1 1 F dyz 6.237 1 -1 1 37 + 2798 187 1 Au 8 5 2 0 1 F dz2 6.237 1 -1 1 38 + 2799 187 1 Au 9 5 2 1 1 F dxz 6.237 1 -1 1 39 + 2800 187 1 Au 10 5 2 2 1 F dx2-y2 6.237 1 -1 1 40 + 2801 187 1 Au 11 5 2 -2 2 F dxy 2.353 1 -1 1 41 + 2802 187 1 Au 12 5 2 -1 2 F dyz 2.353 1 -1 1 42 + 2803 187 1 Au 13 5 2 0 2 F dz2 2.353 1 -1 1 43 + 2804 187 1 Au 14 5 2 1 2 F dxz 2.353 1 -1 1 44 + 2805 187 1 Au 15 5 2 2 2 F dx2-y2 2.353 1 -1 1 45 + 2806 188 1 Au 1 6 0 0 1 F s 6.557 1 -1 1 46 + 2807 188 1 Au 2 6 0 0 2 F s 4.181 1 -1 1 47 + 2808 188 1 Au 3 6 1 -1 1 F py 6.893 1 -1 1 48 + 2809 188 1 Au 4 6 1 0 1 F pz 6.893 1 -1 1 49 + 2810 188 1 Au 5 6 1 1 1 F px 6.893 1 -1 1 50 + 2811 188 1 Au 6 5 2 -2 1 F dxy 6.237 1 -1 1 51 + 2812 188 1 Au 7 5 2 -1 1 F dyz 6.237 1 -1 1 52 + 2813 188 1 Au 8 5 2 0 1 F dz2 6.237 1 -1 1 53 + 2814 188 1 Au 9 5 2 1 1 F dxz 6.237 1 -1 1 54 + 2815 188 1 Au 10 5 2 2 1 F dx2-y2 6.237 1 -1 1 55 + 2816 188 1 Au 11 5 2 -2 2 F dxy 2.353 1 -1 1 56 + 2817 188 1 Au 12 5 2 -1 2 F dyz 2.353 1 -1 1 57 + 2818 188 1 Au 13 5 2 0 2 F dz2 2.353 1 -1 1 58 + 2819 188 1 Au 14 5 2 1 2 F dxz 2.353 1 -1 1 59 + 2820 188 1 Au 15 5 2 2 2 F dx2-y2 2.353 1 -1 1 60 + 2821 189 1 Au 1 6 0 0 1 F s 6.557 2 -1 1 1 + 2822 189 1 Au 2 6 0 0 2 F s 4.181 2 -1 1 2 + 2823 189 1 Au 3 6 1 -1 1 F py 6.893 2 -1 1 3 + 2824 189 1 Au 4 6 1 0 1 F pz 6.893 2 -1 1 4 + 2825 189 1 Au 5 6 1 1 1 F px 6.893 2 -1 1 5 + 2826 189 1 Au 6 5 2 -2 1 F dxy 6.237 2 -1 1 6 + 2827 189 1 Au 7 5 2 -1 1 F dyz 6.237 2 -1 1 7 + 2828 189 1 Au 8 5 2 0 1 F dz2 6.237 2 -1 1 8 + 2829 189 1 Au 9 5 2 1 1 F dxz 6.237 2 -1 1 9 + 2830 189 1 Au 10 5 2 2 1 F dx2-y2 6.237 2 -1 1 10 + 2831 189 1 Au 11 5 2 -2 2 F dxy 2.353 2 -1 1 11 + 2832 189 1 Au 12 5 2 -1 2 F dyz 2.353 2 -1 1 12 + 2833 189 1 Au 13 5 2 0 2 F dz2 2.353 2 -1 1 13 + 2834 189 1 Au 14 5 2 1 2 F dxz 2.353 2 -1 1 14 + 2835 189 1 Au 15 5 2 2 2 F dx2-y2 2.353 2 -1 1 15 + 2836 190 1 Au 1 6 0 0 1 F s 6.557 2 -1 1 16 + 2837 190 1 Au 2 6 0 0 2 F s 4.181 2 -1 1 17 + 2838 190 1 Au 3 6 1 -1 1 F py 6.893 2 -1 1 18 + 2839 190 1 Au 4 6 1 0 1 F pz 6.893 2 -1 1 19 + 2840 190 1 Au 5 6 1 1 1 F px 6.893 2 -1 1 20 + 2841 190 1 Au 6 5 2 -2 1 F dxy 6.237 2 -1 1 21 + 2842 190 1 Au 7 5 2 -1 1 F dyz 6.237 2 -1 1 22 + 2843 190 1 Au 8 5 2 0 1 F dz2 6.237 2 -1 1 23 + 2844 190 1 Au 9 5 2 1 1 F dxz 6.237 2 -1 1 24 + 2845 190 1 Au 10 5 2 2 1 F dx2-y2 6.237 2 -1 1 25 + 2846 190 1 Au 11 5 2 -2 2 F dxy 2.353 2 -1 1 26 + 2847 190 1 Au 12 5 2 -1 2 F dyz 2.353 2 -1 1 27 + 2848 190 1 Au 13 5 2 0 2 F dz2 2.353 2 -1 1 28 + 2849 190 1 Au 14 5 2 1 2 F dxz 2.353 2 -1 1 29 + 2850 190 1 Au 15 5 2 2 2 F dx2-y2 2.353 2 -1 1 30 + 2851 191 1 Au 1 6 0 0 1 F s 6.557 2 -1 1 31 + 2852 191 1 Au 2 6 0 0 2 F s 4.181 2 -1 1 32 + 2853 191 1 Au 3 6 1 -1 1 F py 6.893 2 -1 1 33 + 2854 191 1 Au 4 6 1 0 1 F pz 6.893 2 -1 1 34 + 2855 191 1 Au 5 6 1 1 1 F px 6.893 2 -1 1 35 + 2856 191 1 Au 6 5 2 -2 1 F dxy 6.237 2 -1 1 36 + 2857 191 1 Au 7 5 2 -1 1 F dyz 6.237 2 -1 1 37 + 2858 191 1 Au 8 5 2 0 1 F dz2 6.237 2 -1 1 38 + 2859 191 1 Au 9 5 2 1 1 F dxz 6.237 2 -1 1 39 + 2860 191 1 Au 10 5 2 2 1 F dx2-y2 6.237 2 -1 1 40 + 2861 191 1 Au 11 5 2 -2 2 F dxy 2.353 2 -1 1 41 + 2862 191 1 Au 12 5 2 -1 2 F dyz 2.353 2 -1 1 42 + 2863 191 1 Au 13 5 2 0 2 F dz2 2.353 2 -1 1 43 + 2864 191 1 Au 14 5 2 1 2 F dxz 2.353 2 -1 1 44 + 2865 191 1 Au 15 5 2 2 2 F dx2-y2 2.353 2 -1 1 45 + 2866 192 1 Au 1 6 0 0 1 F s 6.557 2 -1 1 46 + 2867 192 1 Au 2 6 0 0 2 F s 4.181 2 -1 1 47 + 2868 192 1 Au 3 6 1 -1 1 F py 6.893 2 -1 1 48 + 2869 192 1 Au 4 6 1 0 1 F pz 6.893 2 -1 1 49 + 2870 192 1 Au 5 6 1 1 1 F px 6.893 2 -1 1 50 + 2871 192 1 Au 6 5 2 -2 1 F dxy 6.237 2 -1 1 51 + 2872 192 1 Au 7 5 2 -1 1 F dyz 6.237 2 -1 1 52 + 2873 192 1 Au 8 5 2 0 1 F dz2 6.237 2 -1 1 53 + 2874 192 1 Au 9 5 2 1 1 F dxz 6.237 2 -1 1 54 + 2875 192 1 Au 10 5 2 2 1 F dx2-y2 6.237 2 -1 1 55 + 2876 192 1 Au 11 5 2 -2 2 F dxy 2.353 2 -1 1 56 + 2877 192 1 Au 12 5 2 -1 2 F dyz 2.353 2 -1 1 57 + 2878 192 1 Au 13 5 2 0 2 F dz2 2.353 2 -1 1 58 + 2879 192 1 Au 14 5 2 1 2 F dxz 2.353 2 -1 1 59 + 2880 192 1 Au 15 5 2 2 2 F dx2-y2 2.353 2 -1 1 60 + 2881 193 1 Au 1 6 0 0 1 F s 6.557 -2 -1 1 1 + 2882 193 1 Au 2 6 0 0 2 F s 4.181 -2 -1 1 2 + 2883 193 1 Au 3 6 1 -1 1 F py 6.893 -2 -1 1 3 + 2884 193 1 Au 4 6 1 0 1 F pz 6.893 -2 -1 1 4 + 2885 193 1 Au 5 6 1 1 1 F px 6.893 -2 -1 1 5 + 2886 193 1 Au 6 5 2 -2 1 F dxy 6.237 -2 -1 1 6 + 2887 193 1 Au 7 5 2 -1 1 F dyz 6.237 -2 -1 1 7 + 2888 193 1 Au 8 5 2 0 1 F dz2 6.237 -2 -1 1 8 + 2889 193 1 Au 9 5 2 1 1 F dxz 6.237 -2 -1 1 9 + 2890 193 1 Au 10 5 2 2 1 F dx2-y2 6.237 -2 -1 1 10 + 2891 193 1 Au 11 5 2 -2 2 F dxy 2.353 -2 -1 1 11 + 2892 193 1 Au 12 5 2 -1 2 F dyz 2.353 -2 -1 1 12 + 2893 193 1 Au 13 5 2 0 2 F dz2 2.353 -2 -1 1 13 + 2894 193 1 Au 14 5 2 1 2 F dxz 2.353 -2 -1 1 14 + 2895 193 1 Au 15 5 2 2 2 F dx2-y2 2.353 -2 -1 1 15 + 2896 194 1 Au 1 6 0 0 1 F s 6.557 -2 -1 1 16 + 2897 194 1 Au 2 6 0 0 2 F s 4.181 -2 -1 1 17 + 2898 194 1 Au 3 6 1 -1 1 F py 6.893 -2 -1 1 18 + 2899 194 1 Au 4 6 1 0 1 F pz 6.893 -2 -1 1 19 + 2900 194 1 Au 5 6 1 1 1 F px 6.893 -2 -1 1 20 + 2901 194 1 Au 6 5 2 -2 1 F dxy 6.237 -2 -1 1 21 + 2902 194 1 Au 7 5 2 -1 1 F dyz 6.237 -2 -1 1 22 + 2903 194 1 Au 8 5 2 0 1 F dz2 6.237 -2 -1 1 23 + 2904 194 1 Au 9 5 2 1 1 F dxz 6.237 -2 -1 1 24 + 2905 194 1 Au 10 5 2 2 1 F dx2-y2 6.237 -2 -1 1 25 + 2906 194 1 Au 11 5 2 -2 2 F dxy 2.353 -2 -1 1 26 + 2907 194 1 Au 12 5 2 -1 2 F dyz 2.353 -2 -1 1 27 + 2908 194 1 Au 13 5 2 0 2 F dz2 2.353 -2 -1 1 28 + 2909 194 1 Au 14 5 2 1 2 F dxz 2.353 -2 -1 1 29 + 2910 194 1 Au 15 5 2 2 2 F dx2-y2 2.353 -2 -1 1 30 + 2911 195 1 Au 1 6 0 0 1 F s 6.557 -2 -1 1 31 + 2912 195 1 Au 2 6 0 0 2 F s 4.181 -2 -1 1 32 + 2913 195 1 Au 3 6 1 -1 1 F py 6.893 -2 -1 1 33 + 2914 195 1 Au 4 6 1 0 1 F pz 6.893 -2 -1 1 34 + 2915 195 1 Au 5 6 1 1 1 F px 6.893 -2 -1 1 35 + 2916 195 1 Au 6 5 2 -2 1 F dxy 6.237 -2 -1 1 36 + 2917 195 1 Au 7 5 2 -1 1 F dyz 6.237 -2 -1 1 37 + 2918 195 1 Au 8 5 2 0 1 F dz2 6.237 -2 -1 1 38 + 2919 195 1 Au 9 5 2 1 1 F dxz 6.237 -2 -1 1 39 + 2920 195 1 Au 10 5 2 2 1 F dx2-y2 6.237 -2 -1 1 40 + 2921 195 1 Au 11 5 2 -2 2 F dxy 2.353 -2 -1 1 41 + 2922 195 1 Au 12 5 2 -1 2 F dyz 2.353 -2 -1 1 42 + 2923 195 1 Au 13 5 2 0 2 F dz2 2.353 -2 -1 1 43 + 2924 195 1 Au 14 5 2 1 2 F dxz 2.353 -2 -1 1 44 + 2925 195 1 Au 15 5 2 2 2 F dx2-y2 2.353 -2 -1 1 45 + 2926 196 1 Au 1 6 0 0 1 F s 6.557 -2 -1 1 46 + 2927 196 1 Au 2 6 0 0 2 F s 4.181 -2 -1 1 47 + 2928 196 1 Au 3 6 1 -1 1 F py 6.893 -2 -1 1 48 + 2929 196 1 Au 4 6 1 0 1 F pz 6.893 -2 -1 1 49 + 2930 196 1 Au 5 6 1 1 1 F px 6.893 -2 -1 1 50 + 2931 196 1 Au 6 5 2 -2 1 F dxy 6.237 -2 -1 1 51 + 2932 196 1 Au 7 5 2 -1 1 F dyz 6.237 -2 -1 1 52 + 2933 196 1 Au 8 5 2 0 1 F dz2 6.237 -2 -1 1 53 + 2934 196 1 Au 9 5 2 1 1 F dxz 6.237 -2 -1 1 54 + 2935 196 1 Au 10 5 2 2 1 F dx2-y2 6.237 -2 -1 1 55 + 2936 196 1 Au 11 5 2 -2 2 F dxy 2.353 -2 -1 1 56 + 2937 196 1 Au 12 5 2 -1 2 F dyz 2.353 -2 -1 1 57 + 2938 196 1 Au 13 5 2 0 2 F dz2 2.353 -2 -1 1 58 + 2939 196 1 Au 14 5 2 1 2 F dxz 2.353 -2 -1 1 59 + 2940 196 1 Au 15 5 2 2 2 F dx2-y2 2.353 -2 -1 1 60 + 2941 197 1 Au 1 6 0 0 1 F s 6.557 -1 -1 1 1 + 2942 197 1 Au 2 6 0 0 2 F s 4.181 -1 -1 1 2 + 2943 197 1 Au 3 6 1 -1 1 F py 6.893 -1 -1 1 3 + 2944 197 1 Au 4 6 1 0 1 F pz 6.893 -1 -1 1 4 + 2945 197 1 Au 5 6 1 1 1 F px 6.893 -1 -1 1 5 + 2946 197 1 Au 6 5 2 -2 1 F dxy 6.237 -1 -1 1 6 + 2947 197 1 Au 7 5 2 -1 1 F dyz 6.237 -1 -1 1 7 + 2948 197 1 Au 8 5 2 0 1 F dz2 6.237 -1 -1 1 8 + 2949 197 1 Au 9 5 2 1 1 F dxz 6.237 -1 -1 1 9 + 2950 197 1 Au 10 5 2 2 1 F dx2-y2 6.237 -1 -1 1 10 + 2951 197 1 Au 11 5 2 -2 2 F dxy 2.353 -1 -1 1 11 + 2952 197 1 Au 12 5 2 -1 2 F dyz 2.353 -1 -1 1 12 + 2953 197 1 Au 13 5 2 0 2 F dz2 2.353 -1 -1 1 13 + 2954 197 1 Au 14 5 2 1 2 F dxz 2.353 -1 -1 1 14 + 2955 197 1 Au 15 5 2 2 2 F dx2-y2 2.353 -1 -1 1 15 + 2956 198 1 Au 1 6 0 0 1 F s 6.557 -1 -1 1 16 + 2957 198 1 Au 2 6 0 0 2 F s 4.181 -1 -1 1 17 + 2958 198 1 Au 3 6 1 -1 1 F py 6.893 -1 -1 1 18 + 2959 198 1 Au 4 6 1 0 1 F pz 6.893 -1 -1 1 19 + 2960 198 1 Au 5 6 1 1 1 F px 6.893 -1 -1 1 20 + 2961 198 1 Au 6 5 2 -2 1 F dxy 6.237 -1 -1 1 21 + 2962 198 1 Au 7 5 2 -1 1 F dyz 6.237 -1 -1 1 22 + 2963 198 1 Au 8 5 2 0 1 F dz2 6.237 -1 -1 1 23 + 2964 198 1 Au 9 5 2 1 1 F dxz 6.237 -1 -1 1 24 + 2965 198 1 Au 10 5 2 2 1 F dx2-y2 6.237 -1 -1 1 25 + 2966 198 1 Au 11 5 2 -2 2 F dxy 2.353 -1 -1 1 26 + 2967 198 1 Au 12 5 2 -1 2 F dyz 2.353 -1 -1 1 27 + 2968 198 1 Au 13 5 2 0 2 F dz2 2.353 -1 -1 1 28 + 2969 198 1 Au 14 5 2 1 2 F dxz 2.353 -1 -1 1 29 + 2970 198 1 Au 15 5 2 2 2 F dx2-y2 2.353 -1 -1 1 30 + 2971 199 1 Au 1 6 0 0 1 F s 6.557 -1 -1 1 31 + 2972 199 1 Au 2 6 0 0 2 F s 4.181 -1 -1 1 32 + 2973 199 1 Au 3 6 1 -1 1 F py 6.893 -1 -1 1 33 + 2974 199 1 Au 4 6 1 0 1 F pz 6.893 -1 -1 1 34 + 2975 199 1 Au 5 6 1 1 1 F px 6.893 -1 -1 1 35 + 2976 199 1 Au 6 5 2 -2 1 F dxy 6.237 -1 -1 1 36 + 2977 199 1 Au 7 5 2 -1 1 F dyz 6.237 -1 -1 1 37 + 2978 199 1 Au 8 5 2 0 1 F dz2 6.237 -1 -1 1 38 + 2979 199 1 Au 9 5 2 1 1 F dxz 6.237 -1 -1 1 39 + 2980 199 1 Au 10 5 2 2 1 F dx2-y2 6.237 -1 -1 1 40 + 2981 199 1 Au 11 5 2 -2 2 F dxy 2.353 -1 -1 1 41 + 2982 199 1 Au 12 5 2 -1 2 F dyz 2.353 -1 -1 1 42 + 2983 199 1 Au 13 5 2 0 2 F dz2 2.353 -1 -1 1 43 + 2984 199 1 Au 14 5 2 1 2 F dxz 2.353 -1 -1 1 44 + 2985 199 1 Au 15 5 2 2 2 F dx2-y2 2.353 -1 -1 1 45 + 2986 200 1 Au 1 6 0 0 1 F s 6.557 -1 -1 1 46 + 2987 200 1 Au 2 6 0 0 2 F s 4.181 -1 -1 1 47 + 2988 200 1 Au 3 6 1 -1 1 F py 6.893 -1 -1 1 48 + 2989 200 1 Au 4 6 1 0 1 F pz 6.893 -1 -1 1 49 + 2990 200 1 Au 5 6 1 1 1 F px 6.893 -1 -1 1 50 + 2991 200 1 Au 6 5 2 -2 1 F dxy 6.237 -1 -1 1 51 + 2992 200 1 Au 7 5 2 -1 1 F dyz 6.237 -1 -1 1 52 + 2993 200 1 Au 8 5 2 0 1 F dz2 6.237 -1 -1 1 53 + 2994 200 1 Au 9 5 2 1 1 F dxz 6.237 -1 -1 1 54 + 2995 200 1 Au 10 5 2 2 1 F dx2-y2 6.237 -1 -1 1 55 + 2996 200 1 Au 11 5 2 -2 2 F dxy 2.353 -1 -1 1 56 + 2997 200 1 Au 12 5 2 -1 2 F dyz 2.353 -1 -1 1 57 + 2998 200 1 Au 13 5 2 0 2 F dz2 2.353 -1 -1 1 58 + 2999 200 1 Au 14 5 2 1 2 F dxz 2.353 -1 -1 1 59 + 3000 200 1 Au 15 5 2 2 2 F dx2-y2 2.353 -1 -1 1 60 + 3001 201 1 Au 1 6 0 0 1 F s 6.557 0 0 2 1 + 3002 201 1 Au 2 6 0 0 2 F s 4.181 0 0 2 2 + 3003 201 1 Au 3 6 1 -1 1 F py 6.893 0 0 2 3 + 3004 201 1 Au 4 6 1 0 1 F pz 6.893 0 0 2 4 + 3005 201 1 Au 5 6 1 1 1 F px 6.893 0 0 2 5 + 3006 201 1 Au 6 5 2 -2 1 F dxy 6.237 0 0 2 6 + 3007 201 1 Au 7 5 2 -1 1 F dyz 6.237 0 0 2 7 + 3008 201 1 Au 8 5 2 0 1 F dz2 6.237 0 0 2 8 + 3009 201 1 Au 9 5 2 1 1 F dxz 6.237 0 0 2 9 + 3010 201 1 Au 10 5 2 2 1 F dx2-y2 6.237 0 0 2 10 + 3011 201 1 Au 11 5 2 -2 2 F dxy 2.353 0 0 2 11 + 3012 201 1 Au 12 5 2 -1 2 F dyz 2.353 0 0 2 12 + 3013 201 1 Au 13 5 2 0 2 F dz2 2.353 0 0 2 13 + 3014 201 1 Au 14 5 2 1 2 F dxz 2.353 0 0 2 14 + 3015 201 1 Au 15 5 2 2 2 F dx2-y2 2.353 0 0 2 15 + 3016 202 1 Au 1 6 0 0 1 F s 6.557 0 0 2 16 + 3017 202 1 Au 2 6 0 0 2 F s 4.181 0 0 2 17 + 3018 202 1 Au 3 6 1 -1 1 F py 6.893 0 0 2 18 + 3019 202 1 Au 4 6 1 0 1 F pz 6.893 0 0 2 19 + 3020 202 1 Au 5 6 1 1 1 F px 6.893 0 0 2 20 + 3021 202 1 Au 6 5 2 -2 1 F dxy 6.237 0 0 2 21 + 3022 202 1 Au 7 5 2 -1 1 F dyz 6.237 0 0 2 22 + 3023 202 1 Au 8 5 2 0 1 F dz2 6.237 0 0 2 23 + 3024 202 1 Au 9 5 2 1 1 F dxz 6.237 0 0 2 24 + 3025 202 1 Au 10 5 2 2 1 F dx2-y2 6.237 0 0 2 25 + 3026 202 1 Au 11 5 2 -2 2 F dxy 2.353 0 0 2 26 + 3027 202 1 Au 12 5 2 -1 2 F dyz 2.353 0 0 2 27 + 3028 202 1 Au 13 5 2 0 2 F dz2 2.353 0 0 2 28 + 3029 202 1 Au 14 5 2 1 2 F dxz 2.353 0 0 2 29 + 3030 202 1 Au 15 5 2 2 2 F dx2-y2 2.353 0 0 2 30 + 3031 203 1 Au 1 6 0 0 1 F s 6.557 0 0 2 31 + 3032 203 1 Au 2 6 0 0 2 F s 4.181 0 0 2 32 + 3033 203 1 Au 3 6 1 -1 1 F py 6.893 0 0 2 33 + 3034 203 1 Au 4 6 1 0 1 F pz 6.893 0 0 2 34 + 3035 203 1 Au 5 6 1 1 1 F px 6.893 0 0 2 35 + 3036 203 1 Au 6 5 2 -2 1 F dxy 6.237 0 0 2 36 + 3037 203 1 Au 7 5 2 -1 1 F dyz 6.237 0 0 2 37 + 3038 203 1 Au 8 5 2 0 1 F dz2 6.237 0 0 2 38 + 3039 203 1 Au 9 5 2 1 1 F dxz 6.237 0 0 2 39 + 3040 203 1 Au 10 5 2 2 1 F dx2-y2 6.237 0 0 2 40 + 3041 203 1 Au 11 5 2 -2 2 F dxy 2.353 0 0 2 41 + 3042 203 1 Au 12 5 2 -1 2 F dyz 2.353 0 0 2 42 + 3043 203 1 Au 13 5 2 0 2 F dz2 2.353 0 0 2 43 + 3044 203 1 Au 14 5 2 1 2 F dxz 2.353 0 0 2 44 + 3045 203 1 Au 15 5 2 2 2 F dx2-y2 2.353 0 0 2 45 + 3046 204 1 Au 1 6 0 0 1 F s 6.557 0 0 2 46 + 3047 204 1 Au 2 6 0 0 2 F s 4.181 0 0 2 47 + 3048 204 1 Au 3 6 1 -1 1 F py 6.893 0 0 2 48 + 3049 204 1 Au 4 6 1 0 1 F pz 6.893 0 0 2 49 + 3050 204 1 Au 5 6 1 1 1 F px 6.893 0 0 2 50 + 3051 204 1 Au 6 5 2 -2 1 F dxy 6.237 0 0 2 51 + 3052 204 1 Au 7 5 2 -1 1 F dyz 6.237 0 0 2 52 + 3053 204 1 Au 8 5 2 0 1 F dz2 6.237 0 0 2 53 + 3054 204 1 Au 9 5 2 1 1 F dxz 6.237 0 0 2 54 + 3055 204 1 Au 10 5 2 2 1 F dx2-y2 6.237 0 0 2 55 + 3056 204 1 Au 11 5 2 -2 2 F dxy 2.353 0 0 2 56 + 3057 204 1 Au 12 5 2 -1 2 F dyz 2.353 0 0 2 57 + 3058 204 1 Au 13 5 2 0 2 F dz2 2.353 0 0 2 58 + 3059 204 1 Au 14 5 2 1 2 F dxz 2.353 0 0 2 59 + 3060 204 1 Au 15 5 2 2 2 F dx2-y2 2.353 0 0 2 60 + 3061 205 1 Au 1 6 0 0 1 F s 6.557 1 0 2 1 + 3062 205 1 Au 2 6 0 0 2 F s 4.181 1 0 2 2 + 3063 205 1 Au 3 6 1 -1 1 F py 6.893 1 0 2 3 + 3064 205 1 Au 4 6 1 0 1 F pz 6.893 1 0 2 4 + 3065 205 1 Au 5 6 1 1 1 F px 6.893 1 0 2 5 + 3066 205 1 Au 6 5 2 -2 1 F dxy 6.237 1 0 2 6 + 3067 205 1 Au 7 5 2 -1 1 F dyz 6.237 1 0 2 7 + 3068 205 1 Au 8 5 2 0 1 F dz2 6.237 1 0 2 8 + 3069 205 1 Au 9 5 2 1 1 F dxz 6.237 1 0 2 9 + 3070 205 1 Au 10 5 2 2 1 F dx2-y2 6.237 1 0 2 10 + 3071 205 1 Au 11 5 2 -2 2 F dxy 2.353 1 0 2 11 + 3072 205 1 Au 12 5 2 -1 2 F dyz 2.353 1 0 2 12 + 3073 205 1 Au 13 5 2 0 2 F dz2 2.353 1 0 2 13 + 3074 205 1 Au 14 5 2 1 2 F dxz 2.353 1 0 2 14 + 3075 205 1 Au 15 5 2 2 2 F dx2-y2 2.353 1 0 2 15 + 3076 206 1 Au 1 6 0 0 1 F s 6.557 1 0 2 16 + 3077 206 1 Au 2 6 0 0 2 F s 4.181 1 0 2 17 + 3078 206 1 Au 3 6 1 -1 1 F py 6.893 1 0 2 18 + 3079 206 1 Au 4 6 1 0 1 F pz 6.893 1 0 2 19 + 3080 206 1 Au 5 6 1 1 1 F px 6.893 1 0 2 20 + 3081 206 1 Au 6 5 2 -2 1 F dxy 6.237 1 0 2 21 + 3082 206 1 Au 7 5 2 -1 1 F dyz 6.237 1 0 2 22 + 3083 206 1 Au 8 5 2 0 1 F dz2 6.237 1 0 2 23 + 3084 206 1 Au 9 5 2 1 1 F dxz 6.237 1 0 2 24 + 3085 206 1 Au 10 5 2 2 1 F dx2-y2 6.237 1 0 2 25 + 3086 206 1 Au 11 5 2 -2 2 F dxy 2.353 1 0 2 26 + 3087 206 1 Au 12 5 2 -1 2 F dyz 2.353 1 0 2 27 + 3088 206 1 Au 13 5 2 0 2 F dz2 2.353 1 0 2 28 + 3089 206 1 Au 14 5 2 1 2 F dxz 2.353 1 0 2 29 + 3090 206 1 Au 15 5 2 2 2 F dx2-y2 2.353 1 0 2 30 + 3091 207 1 Au 1 6 0 0 1 F s 6.557 1 0 2 31 + 3092 207 1 Au 2 6 0 0 2 F s 4.181 1 0 2 32 + 3093 207 1 Au 3 6 1 -1 1 F py 6.893 1 0 2 33 + 3094 207 1 Au 4 6 1 0 1 F pz 6.893 1 0 2 34 + 3095 207 1 Au 5 6 1 1 1 F px 6.893 1 0 2 35 + 3096 207 1 Au 6 5 2 -2 1 F dxy 6.237 1 0 2 36 + 3097 207 1 Au 7 5 2 -1 1 F dyz 6.237 1 0 2 37 + 3098 207 1 Au 8 5 2 0 1 F dz2 6.237 1 0 2 38 + 3099 207 1 Au 9 5 2 1 1 F dxz 6.237 1 0 2 39 + 3100 207 1 Au 10 5 2 2 1 F dx2-y2 6.237 1 0 2 40 + 3101 207 1 Au 11 5 2 -2 2 F dxy 2.353 1 0 2 41 + 3102 207 1 Au 12 5 2 -1 2 F dyz 2.353 1 0 2 42 + 3103 207 1 Au 13 5 2 0 2 F dz2 2.353 1 0 2 43 + 3104 207 1 Au 14 5 2 1 2 F dxz 2.353 1 0 2 44 + 3105 207 1 Au 15 5 2 2 2 F dx2-y2 2.353 1 0 2 45 + 3106 208 1 Au 1 6 0 0 1 F s 6.557 1 0 2 46 + 3107 208 1 Au 2 6 0 0 2 F s 4.181 1 0 2 47 + 3108 208 1 Au 3 6 1 -1 1 F py 6.893 1 0 2 48 + 3109 208 1 Au 4 6 1 0 1 F pz 6.893 1 0 2 49 + 3110 208 1 Au 5 6 1 1 1 F px 6.893 1 0 2 50 + 3111 208 1 Au 6 5 2 -2 1 F dxy 6.237 1 0 2 51 + 3112 208 1 Au 7 5 2 -1 1 F dyz 6.237 1 0 2 52 + 3113 208 1 Au 8 5 2 0 1 F dz2 6.237 1 0 2 53 + 3114 208 1 Au 9 5 2 1 1 F dxz 6.237 1 0 2 54 + 3115 208 1 Au 10 5 2 2 1 F dx2-y2 6.237 1 0 2 55 + 3116 208 1 Au 11 5 2 -2 2 F dxy 2.353 1 0 2 56 + 3117 208 1 Au 12 5 2 -1 2 F dyz 2.353 1 0 2 57 + 3118 208 1 Au 13 5 2 0 2 F dz2 2.353 1 0 2 58 + 3119 208 1 Au 14 5 2 1 2 F dxz 2.353 1 0 2 59 + 3120 208 1 Au 15 5 2 2 2 F dx2-y2 2.353 1 0 2 60 + 3121 209 1 Au 1 6 0 0 1 F s 6.557 2 0 2 1 + 3122 209 1 Au 2 6 0 0 2 F s 4.181 2 0 2 2 + 3123 209 1 Au 3 6 1 -1 1 F py 6.893 2 0 2 3 + 3124 209 1 Au 4 6 1 0 1 F pz 6.893 2 0 2 4 + 3125 209 1 Au 5 6 1 1 1 F px 6.893 2 0 2 5 + 3126 209 1 Au 6 5 2 -2 1 F dxy 6.237 2 0 2 6 + 3127 209 1 Au 7 5 2 -1 1 F dyz 6.237 2 0 2 7 + 3128 209 1 Au 8 5 2 0 1 F dz2 6.237 2 0 2 8 + 3129 209 1 Au 9 5 2 1 1 F dxz 6.237 2 0 2 9 + 3130 209 1 Au 10 5 2 2 1 F dx2-y2 6.237 2 0 2 10 + 3131 209 1 Au 11 5 2 -2 2 F dxy 2.353 2 0 2 11 + 3132 209 1 Au 12 5 2 -1 2 F dyz 2.353 2 0 2 12 + 3133 209 1 Au 13 5 2 0 2 F dz2 2.353 2 0 2 13 + 3134 209 1 Au 14 5 2 1 2 F dxz 2.353 2 0 2 14 + 3135 209 1 Au 15 5 2 2 2 F dx2-y2 2.353 2 0 2 15 + 3136 210 1 Au 1 6 0 0 1 F s 6.557 2 0 2 16 + 3137 210 1 Au 2 6 0 0 2 F s 4.181 2 0 2 17 + 3138 210 1 Au 3 6 1 -1 1 F py 6.893 2 0 2 18 + 3139 210 1 Au 4 6 1 0 1 F pz 6.893 2 0 2 19 + 3140 210 1 Au 5 6 1 1 1 F px 6.893 2 0 2 20 + 3141 210 1 Au 6 5 2 -2 1 F dxy 6.237 2 0 2 21 + 3142 210 1 Au 7 5 2 -1 1 F dyz 6.237 2 0 2 22 + 3143 210 1 Au 8 5 2 0 1 F dz2 6.237 2 0 2 23 + 3144 210 1 Au 9 5 2 1 1 F dxz 6.237 2 0 2 24 + 3145 210 1 Au 10 5 2 2 1 F dx2-y2 6.237 2 0 2 25 + 3146 210 1 Au 11 5 2 -2 2 F dxy 2.353 2 0 2 26 + 3147 210 1 Au 12 5 2 -1 2 F dyz 2.353 2 0 2 27 + 3148 210 1 Au 13 5 2 0 2 F dz2 2.353 2 0 2 28 + 3149 210 1 Au 14 5 2 1 2 F dxz 2.353 2 0 2 29 + 3150 210 1 Au 15 5 2 2 2 F dx2-y2 2.353 2 0 2 30 + 3151 211 1 Au 1 6 0 0 1 F s 6.557 2 0 2 31 + 3152 211 1 Au 2 6 0 0 2 F s 4.181 2 0 2 32 + 3153 211 1 Au 3 6 1 -1 1 F py 6.893 2 0 2 33 + 3154 211 1 Au 4 6 1 0 1 F pz 6.893 2 0 2 34 + 3155 211 1 Au 5 6 1 1 1 F px 6.893 2 0 2 35 + 3156 211 1 Au 6 5 2 -2 1 F dxy 6.237 2 0 2 36 + 3157 211 1 Au 7 5 2 -1 1 F dyz 6.237 2 0 2 37 + 3158 211 1 Au 8 5 2 0 1 F dz2 6.237 2 0 2 38 + 3159 211 1 Au 9 5 2 1 1 F dxz 6.237 2 0 2 39 + 3160 211 1 Au 10 5 2 2 1 F dx2-y2 6.237 2 0 2 40 + 3161 211 1 Au 11 5 2 -2 2 F dxy 2.353 2 0 2 41 + 3162 211 1 Au 12 5 2 -1 2 F dyz 2.353 2 0 2 42 + 3163 211 1 Au 13 5 2 0 2 F dz2 2.353 2 0 2 43 + 3164 211 1 Au 14 5 2 1 2 F dxz 2.353 2 0 2 44 + 3165 211 1 Au 15 5 2 2 2 F dx2-y2 2.353 2 0 2 45 + 3166 212 1 Au 1 6 0 0 1 F s 6.557 2 0 2 46 + 3167 212 1 Au 2 6 0 0 2 F s 4.181 2 0 2 47 + 3168 212 1 Au 3 6 1 -1 1 F py 6.893 2 0 2 48 + 3169 212 1 Au 4 6 1 0 1 F pz 6.893 2 0 2 49 + 3170 212 1 Au 5 6 1 1 1 F px 6.893 2 0 2 50 + 3171 212 1 Au 6 5 2 -2 1 F dxy 6.237 2 0 2 51 + 3172 212 1 Au 7 5 2 -1 1 F dyz 6.237 2 0 2 52 + 3173 212 1 Au 8 5 2 0 1 F dz2 6.237 2 0 2 53 + 3174 212 1 Au 9 5 2 1 1 F dxz 6.237 2 0 2 54 + 3175 212 1 Au 10 5 2 2 1 F dx2-y2 6.237 2 0 2 55 + 3176 212 1 Au 11 5 2 -2 2 F dxy 2.353 2 0 2 56 + 3177 212 1 Au 12 5 2 -1 2 F dyz 2.353 2 0 2 57 + 3178 212 1 Au 13 5 2 0 2 F dz2 2.353 2 0 2 58 + 3179 212 1 Au 14 5 2 1 2 F dxz 2.353 2 0 2 59 + 3180 212 1 Au 15 5 2 2 2 F dx2-y2 2.353 2 0 2 60 + 3181 213 1 Au 1 6 0 0 1 F s 6.557 -2 0 2 1 + 3182 213 1 Au 2 6 0 0 2 F s 4.181 -2 0 2 2 + 3183 213 1 Au 3 6 1 -1 1 F py 6.893 -2 0 2 3 + 3184 213 1 Au 4 6 1 0 1 F pz 6.893 -2 0 2 4 + 3185 213 1 Au 5 6 1 1 1 F px 6.893 -2 0 2 5 + 3186 213 1 Au 6 5 2 -2 1 F dxy 6.237 -2 0 2 6 + 3187 213 1 Au 7 5 2 -1 1 F dyz 6.237 -2 0 2 7 + 3188 213 1 Au 8 5 2 0 1 F dz2 6.237 -2 0 2 8 + 3189 213 1 Au 9 5 2 1 1 F dxz 6.237 -2 0 2 9 + 3190 213 1 Au 10 5 2 2 1 F dx2-y2 6.237 -2 0 2 10 + 3191 213 1 Au 11 5 2 -2 2 F dxy 2.353 -2 0 2 11 + 3192 213 1 Au 12 5 2 -1 2 F dyz 2.353 -2 0 2 12 + 3193 213 1 Au 13 5 2 0 2 F dz2 2.353 -2 0 2 13 + 3194 213 1 Au 14 5 2 1 2 F dxz 2.353 -2 0 2 14 + 3195 213 1 Au 15 5 2 2 2 F dx2-y2 2.353 -2 0 2 15 + 3196 214 1 Au 1 6 0 0 1 F s 6.557 -2 0 2 16 + 3197 214 1 Au 2 6 0 0 2 F s 4.181 -2 0 2 17 + 3198 214 1 Au 3 6 1 -1 1 F py 6.893 -2 0 2 18 + 3199 214 1 Au 4 6 1 0 1 F pz 6.893 -2 0 2 19 + 3200 214 1 Au 5 6 1 1 1 F px 6.893 -2 0 2 20 + 3201 214 1 Au 6 5 2 -2 1 F dxy 6.237 -2 0 2 21 + 3202 214 1 Au 7 5 2 -1 1 F dyz 6.237 -2 0 2 22 + 3203 214 1 Au 8 5 2 0 1 F dz2 6.237 -2 0 2 23 + 3204 214 1 Au 9 5 2 1 1 F dxz 6.237 -2 0 2 24 + 3205 214 1 Au 10 5 2 2 1 F dx2-y2 6.237 -2 0 2 25 + 3206 214 1 Au 11 5 2 -2 2 F dxy 2.353 -2 0 2 26 + 3207 214 1 Au 12 5 2 -1 2 F dyz 2.353 -2 0 2 27 + 3208 214 1 Au 13 5 2 0 2 F dz2 2.353 -2 0 2 28 + 3209 214 1 Au 14 5 2 1 2 F dxz 2.353 -2 0 2 29 + 3210 214 1 Au 15 5 2 2 2 F dx2-y2 2.353 -2 0 2 30 + 3211 215 1 Au 1 6 0 0 1 F s 6.557 -2 0 2 31 + 3212 215 1 Au 2 6 0 0 2 F s 4.181 -2 0 2 32 + 3213 215 1 Au 3 6 1 -1 1 F py 6.893 -2 0 2 33 + 3214 215 1 Au 4 6 1 0 1 F pz 6.893 -2 0 2 34 + 3215 215 1 Au 5 6 1 1 1 F px 6.893 -2 0 2 35 + 3216 215 1 Au 6 5 2 -2 1 F dxy 6.237 -2 0 2 36 + 3217 215 1 Au 7 5 2 -1 1 F dyz 6.237 -2 0 2 37 + 3218 215 1 Au 8 5 2 0 1 F dz2 6.237 -2 0 2 38 + 3219 215 1 Au 9 5 2 1 1 F dxz 6.237 -2 0 2 39 + 3220 215 1 Au 10 5 2 2 1 F dx2-y2 6.237 -2 0 2 40 + 3221 215 1 Au 11 5 2 -2 2 F dxy 2.353 -2 0 2 41 + 3222 215 1 Au 12 5 2 -1 2 F dyz 2.353 -2 0 2 42 + 3223 215 1 Au 13 5 2 0 2 F dz2 2.353 -2 0 2 43 + 3224 215 1 Au 14 5 2 1 2 F dxz 2.353 -2 0 2 44 + 3225 215 1 Au 15 5 2 2 2 F dx2-y2 2.353 -2 0 2 45 + 3226 216 1 Au 1 6 0 0 1 F s 6.557 -2 0 2 46 + 3227 216 1 Au 2 6 0 0 2 F s 4.181 -2 0 2 47 + 3228 216 1 Au 3 6 1 -1 1 F py 6.893 -2 0 2 48 + 3229 216 1 Au 4 6 1 0 1 F pz 6.893 -2 0 2 49 + 3230 216 1 Au 5 6 1 1 1 F px 6.893 -2 0 2 50 + 3231 216 1 Au 6 5 2 -2 1 F dxy 6.237 -2 0 2 51 + 3232 216 1 Au 7 5 2 -1 1 F dyz 6.237 -2 0 2 52 + 3233 216 1 Au 8 5 2 0 1 F dz2 6.237 -2 0 2 53 + 3234 216 1 Au 9 5 2 1 1 F dxz 6.237 -2 0 2 54 + 3235 216 1 Au 10 5 2 2 1 F dx2-y2 6.237 -2 0 2 55 + 3236 216 1 Au 11 5 2 -2 2 F dxy 2.353 -2 0 2 56 + 3237 216 1 Au 12 5 2 -1 2 F dyz 2.353 -2 0 2 57 + 3238 216 1 Au 13 5 2 0 2 F dz2 2.353 -2 0 2 58 + 3239 216 1 Au 14 5 2 1 2 F dxz 2.353 -2 0 2 59 + 3240 216 1 Au 15 5 2 2 2 F dx2-y2 2.353 -2 0 2 60 + 3241 217 1 Au 1 6 0 0 1 F s 6.557 -1 0 2 1 + 3242 217 1 Au 2 6 0 0 2 F s 4.181 -1 0 2 2 + 3243 217 1 Au 3 6 1 -1 1 F py 6.893 -1 0 2 3 + 3244 217 1 Au 4 6 1 0 1 F pz 6.893 -1 0 2 4 + 3245 217 1 Au 5 6 1 1 1 F px 6.893 -1 0 2 5 + 3246 217 1 Au 6 5 2 -2 1 F dxy 6.237 -1 0 2 6 + 3247 217 1 Au 7 5 2 -1 1 F dyz 6.237 -1 0 2 7 + 3248 217 1 Au 8 5 2 0 1 F dz2 6.237 -1 0 2 8 + 3249 217 1 Au 9 5 2 1 1 F dxz 6.237 -1 0 2 9 + 3250 217 1 Au 10 5 2 2 1 F dx2-y2 6.237 -1 0 2 10 + 3251 217 1 Au 11 5 2 -2 2 F dxy 2.353 -1 0 2 11 + 3252 217 1 Au 12 5 2 -1 2 F dyz 2.353 -1 0 2 12 + 3253 217 1 Au 13 5 2 0 2 F dz2 2.353 -1 0 2 13 + 3254 217 1 Au 14 5 2 1 2 F dxz 2.353 -1 0 2 14 + 3255 217 1 Au 15 5 2 2 2 F dx2-y2 2.353 -1 0 2 15 + 3256 218 1 Au 1 6 0 0 1 F s 6.557 -1 0 2 16 + 3257 218 1 Au 2 6 0 0 2 F s 4.181 -1 0 2 17 + 3258 218 1 Au 3 6 1 -1 1 F py 6.893 -1 0 2 18 + 3259 218 1 Au 4 6 1 0 1 F pz 6.893 -1 0 2 19 + 3260 218 1 Au 5 6 1 1 1 F px 6.893 -1 0 2 20 + 3261 218 1 Au 6 5 2 -2 1 F dxy 6.237 -1 0 2 21 + 3262 218 1 Au 7 5 2 -1 1 F dyz 6.237 -1 0 2 22 + 3263 218 1 Au 8 5 2 0 1 F dz2 6.237 -1 0 2 23 + 3264 218 1 Au 9 5 2 1 1 F dxz 6.237 -1 0 2 24 + 3265 218 1 Au 10 5 2 2 1 F dx2-y2 6.237 -1 0 2 25 + 3266 218 1 Au 11 5 2 -2 2 F dxy 2.353 -1 0 2 26 + 3267 218 1 Au 12 5 2 -1 2 F dyz 2.353 -1 0 2 27 + 3268 218 1 Au 13 5 2 0 2 F dz2 2.353 -1 0 2 28 + 3269 218 1 Au 14 5 2 1 2 F dxz 2.353 -1 0 2 29 + 3270 218 1 Au 15 5 2 2 2 F dx2-y2 2.353 -1 0 2 30 + 3271 219 1 Au 1 6 0 0 1 F s 6.557 -1 0 2 31 + 3272 219 1 Au 2 6 0 0 2 F s 4.181 -1 0 2 32 + 3273 219 1 Au 3 6 1 -1 1 F py 6.893 -1 0 2 33 + 3274 219 1 Au 4 6 1 0 1 F pz 6.893 -1 0 2 34 + 3275 219 1 Au 5 6 1 1 1 F px 6.893 -1 0 2 35 + 3276 219 1 Au 6 5 2 -2 1 F dxy 6.237 -1 0 2 36 + 3277 219 1 Au 7 5 2 -1 1 F dyz 6.237 -1 0 2 37 + 3278 219 1 Au 8 5 2 0 1 F dz2 6.237 -1 0 2 38 + 3279 219 1 Au 9 5 2 1 1 F dxz 6.237 -1 0 2 39 + 3280 219 1 Au 10 5 2 2 1 F dx2-y2 6.237 -1 0 2 40 + 3281 219 1 Au 11 5 2 -2 2 F dxy 2.353 -1 0 2 41 + 3282 219 1 Au 12 5 2 -1 2 F dyz 2.353 -1 0 2 42 + 3283 219 1 Au 13 5 2 0 2 F dz2 2.353 -1 0 2 43 + 3284 219 1 Au 14 5 2 1 2 F dxz 2.353 -1 0 2 44 + 3285 219 1 Au 15 5 2 2 2 F dx2-y2 2.353 -1 0 2 45 + 3286 220 1 Au 1 6 0 0 1 F s 6.557 -1 0 2 46 + 3287 220 1 Au 2 6 0 0 2 F s 4.181 -1 0 2 47 + 3288 220 1 Au 3 6 1 -1 1 F py 6.893 -1 0 2 48 + 3289 220 1 Au 4 6 1 0 1 F pz 6.893 -1 0 2 49 + 3290 220 1 Au 5 6 1 1 1 F px 6.893 -1 0 2 50 + 3291 220 1 Au 6 5 2 -2 1 F dxy 6.237 -1 0 2 51 + 3292 220 1 Au 7 5 2 -1 1 F dyz 6.237 -1 0 2 52 + 3293 220 1 Au 8 5 2 0 1 F dz2 6.237 -1 0 2 53 + 3294 220 1 Au 9 5 2 1 1 F dxz 6.237 -1 0 2 54 + 3295 220 1 Au 10 5 2 2 1 F dx2-y2 6.237 -1 0 2 55 + 3296 220 1 Au 11 5 2 -2 2 F dxy 2.353 -1 0 2 56 + 3297 220 1 Au 12 5 2 -1 2 F dyz 2.353 -1 0 2 57 + 3298 220 1 Au 13 5 2 0 2 F dz2 2.353 -1 0 2 58 + 3299 220 1 Au 14 5 2 1 2 F dxz 2.353 -1 0 2 59 + 3300 220 1 Au 15 5 2 2 2 F dx2-y2 2.353 -1 0 2 60 + 3301 221 1 Au 1 6 0 0 1 F s 6.557 0 1 2 1 + 3302 221 1 Au 2 6 0 0 2 F s 4.181 0 1 2 2 + 3303 221 1 Au 3 6 1 -1 1 F py 6.893 0 1 2 3 + 3304 221 1 Au 4 6 1 0 1 F pz 6.893 0 1 2 4 + 3305 221 1 Au 5 6 1 1 1 F px 6.893 0 1 2 5 + 3306 221 1 Au 6 5 2 -2 1 F dxy 6.237 0 1 2 6 + 3307 221 1 Au 7 5 2 -1 1 F dyz 6.237 0 1 2 7 + 3308 221 1 Au 8 5 2 0 1 F dz2 6.237 0 1 2 8 + 3309 221 1 Au 9 5 2 1 1 F dxz 6.237 0 1 2 9 + 3310 221 1 Au 10 5 2 2 1 F dx2-y2 6.237 0 1 2 10 + 3311 221 1 Au 11 5 2 -2 2 F dxy 2.353 0 1 2 11 + 3312 221 1 Au 12 5 2 -1 2 F dyz 2.353 0 1 2 12 + 3313 221 1 Au 13 5 2 0 2 F dz2 2.353 0 1 2 13 + 3314 221 1 Au 14 5 2 1 2 F dxz 2.353 0 1 2 14 + 3315 221 1 Au 15 5 2 2 2 F dx2-y2 2.353 0 1 2 15 + 3316 222 1 Au 1 6 0 0 1 F s 6.557 0 1 2 16 + 3317 222 1 Au 2 6 0 0 2 F s 4.181 0 1 2 17 + 3318 222 1 Au 3 6 1 -1 1 F py 6.893 0 1 2 18 + 3319 222 1 Au 4 6 1 0 1 F pz 6.893 0 1 2 19 + 3320 222 1 Au 5 6 1 1 1 F px 6.893 0 1 2 20 + 3321 222 1 Au 6 5 2 -2 1 F dxy 6.237 0 1 2 21 + 3322 222 1 Au 7 5 2 -1 1 F dyz 6.237 0 1 2 22 + 3323 222 1 Au 8 5 2 0 1 F dz2 6.237 0 1 2 23 + 3324 222 1 Au 9 5 2 1 1 F dxz 6.237 0 1 2 24 + 3325 222 1 Au 10 5 2 2 1 F dx2-y2 6.237 0 1 2 25 + 3326 222 1 Au 11 5 2 -2 2 F dxy 2.353 0 1 2 26 + 3327 222 1 Au 12 5 2 -1 2 F dyz 2.353 0 1 2 27 + 3328 222 1 Au 13 5 2 0 2 F dz2 2.353 0 1 2 28 + 3329 222 1 Au 14 5 2 1 2 F dxz 2.353 0 1 2 29 + 3330 222 1 Au 15 5 2 2 2 F dx2-y2 2.353 0 1 2 30 + 3331 223 1 Au 1 6 0 0 1 F s 6.557 0 1 2 31 + 3332 223 1 Au 2 6 0 0 2 F s 4.181 0 1 2 32 + 3333 223 1 Au 3 6 1 -1 1 F py 6.893 0 1 2 33 + 3334 223 1 Au 4 6 1 0 1 F pz 6.893 0 1 2 34 + 3335 223 1 Au 5 6 1 1 1 F px 6.893 0 1 2 35 + 3336 223 1 Au 6 5 2 -2 1 F dxy 6.237 0 1 2 36 + 3337 223 1 Au 7 5 2 -1 1 F dyz 6.237 0 1 2 37 + 3338 223 1 Au 8 5 2 0 1 F dz2 6.237 0 1 2 38 + 3339 223 1 Au 9 5 2 1 1 F dxz 6.237 0 1 2 39 + 3340 223 1 Au 10 5 2 2 1 F dx2-y2 6.237 0 1 2 40 + 3341 223 1 Au 11 5 2 -2 2 F dxy 2.353 0 1 2 41 + 3342 223 1 Au 12 5 2 -1 2 F dyz 2.353 0 1 2 42 + 3343 223 1 Au 13 5 2 0 2 F dz2 2.353 0 1 2 43 + 3344 223 1 Au 14 5 2 1 2 F dxz 2.353 0 1 2 44 + 3345 223 1 Au 15 5 2 2 2 F dx2-y2 2.353 0 1 2 45 + 3346 224 1 Au 1 6 0 0 1 F s 6.557 0 1 2 46 + 3347 224 1 Au 2 6 0 0 2 F s 4.181 0 1 2 47 + 3348 224 1 Au 3 6 1 -1 1 F py 6.893 0 1 2 48 + 3349 224 1 Au 4 6 1 0 1 F pz 6.893 0 1 2 49 + 3350 224 1 Au 5 6 1 1 1 F px 6.893 0 1 2 50 + 3351 224 1 Au 6 5 2 -2 1 F dxy 6.237 0 1 2 51 + 3352 224 1 Au 7 5 2 -1 1 F dyz 6.237 0 1 2 52 + 3353 224 1 Au 8 5 2 0 1 F dz2 6.237 0 1 2 53 + 3354 224 1 Au 9 5 2 1 1 F dxz 6.237 0 1 2 54 + 3355 224 1 Au 10 5 2 2 1 F dx2-y2 6.237 0 1 2 55 + 3356 224 1 Au 11 5 2 -2 2 F dxy 2.353 0 1 2 56 + 3357 224 1 Au 12 5 2 -1 2 F dyz 2.353 0 1 2 57 + 3358 224 1 Au 13 5 2 0 2 F dz2 2.353 0 1 2 58 + 3359 224 1 Au 14 5 2 1 2 F dxz 2.353 0 1 2 59 + 3360 224 1 Au 15 5 2 2 2 F dx2-y2 2.353 0 1 2 60 + 3361 225 1 Au 1 6 0 0 1 F s 6.557 1 1 2 1 + 3362 225 1 Au 2 6 0 0 2 F s 4.181 1 1 2 2 + 3363 225 1 Au 3 6 1 -1 1 F py 6.893 1 1 2 3 + 3364 225 1 Au 4 6 1 0 1 F pz 6.893 1 1 2 4 + 3365 225 1 Au 5 6 1 1 1 F px 6.893 1 1 2 5 + 3366 225 1 Au 6 5 2 -2 1 F dxy 6.237 1 1 2 6 + 3367 225 1 Au 7 5 2 -1 1 F dyz 6.237 1 1 2 7 + 3368 225 1 Au 8 5 2 0 1 F dz2 6.237 1 1 2 8 + 3369 225 1 Au 9 5 2 1 1 F dxz 6.237 1 1 2 9 + 3370 225 1 Au 10 5 2 2 1 F dx2-y2 6.237 1 1 2 10 + 3371 225 1 Au 11 5 2 -2 2 F dxy 2.353 1 1 2 11 + 3372 225 1 Au 12 5 2 -1 2 F dyz 2.353 1 1 2 12 + 3373 225 1 Au 13 5 2 0 2 F dz2 2.353 1 1 2 13 + 3374 225 1 Au 14 5 2 1 2 F dxz 2.353 1 1 2 14 + 3375 225 1 Au 15 5 2 2 2 F dx2-y2 2.353 1 1 2 15 + 3376 226 1 Au 1 6 0 0 1 F s 6.557 1 1 2 16 + 3377 226 1 Au 2 6 0 0 2 F s 4.181 1 1 2 17 + 3378 226 1 Au 3 6 1 -1 1 F py 6.893 1 1 2 18 + 3379 226 1 Au 4 6 1 0 1 F pz 6.893 1 1 2 19 + 3380 226 1 Au 5 6 1 1 1 F px 6.893 1 1 2 20 + 3381 226 1 Au 6 5 2 -2 1 F dxy 6.237 1 1 2 21 + 3382 226 1 Au 7 5 2 -1 1 F dyz 6.237 1 1 2 22 + 3383 226 1 Au 8 5 2 0 1 F dz2 6.237 1 1 2 23 + 3384 226 1 Au 9 5 2 1 1 F dxz 6.237 1 1 2 24 + 3385 226 1 Au 10 5 2 2 1 F dx2-y2 6.237 1 1 2 25 + 3386 226 1 Au 11 5 2 -2 2 F dxy 2.353 1 1 2 26 + 3387 226 1 Au 12 5 2 -1 2 F dyz 2.353 1 1 2 27 + 3388 226 1 Au 13 5 2 0 2 F dz2 2.353 1 1 2 28 + 3389 226 1 Au 14 5 2 1 2 F dxz 2.353 1 1 2 29 + 3390 226 1 Au 15 5 2 2 2 F dx2-y2 2.353 1 1 2 30 + 3391 227 1 Au 1 6 0 0 1 F s 6.557 1 1 2 31 + 3392 227 1 Au 2 6 0 0 2 F s 4.181 1 1 2 32 + 3393 227 1 Au 3 6 1 -1 1 F py 6.893 1 1 2 33 + 3394 227 1 Au 4 6 1 0 1 F pz 6.893 1 1 2 34 + 3395 227 1 Au 5 6 1 1 1 F px 6.893 1 1 2 35 + 3396 227 1 Au 6 5 2 -2 1 F dxy 6.237 1 1 2 36 + 3397 227 1 Au 7 5 2 -1 1 F dyz 6.237 1 1 2 37 + 3398 227 1 Au 8 5 2 0 1 F dz2 6.237 1 1 2 38 + 3399 227 1 Au 9 5 2 1 1 F dxz 6.237 1 1 2 39 + 3400 227 1 Au 10 5 2 2 1 F dx2-y2 6.237 1 1 2 40 + 3401 227 1 Au 11 5 2 -2 2 F dxy 2.353 1 1 2 41 + 3402 227 1 Au 12 5 2 -1 2 F dyz 2.353 1 1 2 42 + 3403 227 1 Au 13 5 2 0 2 F dz2 2.353 1 1 2 43 + 3404 227 1 Au 14 5 2 1 2 F dxz 2.353 1 1 2 44 + 3405 227 1 Au 15 5 2 2 2 F dx2-y2 2.353 1 1 2 45 + 3406 228 1 Au 1 6 0 0 1 F s 6.557 1 1 2 46 + 3407 228 1 Au 2 6 0 0 2 F s 4.181 1 1 2 47 + 3408 228 1 Au 3 6 1 -1 1 F py 6.893 1 1 2 48 + 3409 228 1 Au 4 6 1 0 1 F pz 6.893 1 1 2 49 + 3410 228 1 Au 5 6 1 1 1 F px 6.893 1 1 2 50 + 3411 228 1 Au 6 5 2 -2 1 F dxy 6.237 1 1 2 51 + 3412 228 1 Au 7 5 2 -1 1 F dyz 6.237 1 1 2 52 + 3413 228 1 Au 8 5 2 0 1 F dz2 6.237 1 1 2 53 + 3414 228 1 Au 9 5 2 1 1 F dxz 6.237 1 1 2 54 + 3415 228 1 Au 10 5 2 2 1 F dx2-y2 6.237 1 1 2 55 + 3416 228 1 Au 11 5 2 -2 2 F dxy 2.353 1 1 2 56 + 3417 228 1 Au 12 5 2 -1 2 F dyz 2.353 1 1 2 57 + 3418 228 1 Au 13 5 2 0 2 F dz2 2.353 1 1 2 58 + 3419 228 1 Au 14 5 2 1 2 F dxz 2.353 1 1 2 59 + 3420 228 1 Au 15 5 2 2 2 F dx2-y2 2.353 1 1 2 60 + 3421 229 1 Au 1 6 0 0 1 F s 6.557 2 1 2 1 + 3422 229 1 Au 2 6 0 0 2 F s 4.181 2 1 2 2 + 3423 229 1 Au 3 6 1 -1 1 F py 6.893 2 1 2 3 + 3424 229 1 Au 4 6 1 0 1 F pz 6.893 2 1 2 4 + 3425 229 1 Au 5 6 1 1 1 F px 6.893 2 1 2 5 + 3426 229 1 Au 6 5 2 -2 1 F dxy 6.237 2 1 2 6 + 3427 229 1 Au 7 5 2 -1 1 F dyz 6.237 2 1 2 7 + 3428 229 1 Au 8 5 2 0 1 F dz2 6.237 2 1 2 8 + 3429 229 1 Au 9 5 2 1 1 F dxz 6.237 2 1 2 9 + 3430 229 1 Au 10 5 2 2 1 F dx2-y2 6.237 2 1 2 10 + 3431 229 1 Au 11 5 2 -2 2 F dxy 2.353 2 1 2 11 + 3432 229 1 Au 12 5 2 -1 2 F dyz 2.353 2 1 2 12 + 3433 229 1 Au 13 5 2 0 2 F dz2 2.353 2 1 2 13 + 3434 229 1 Au 14 5 2 1 2 F dxz 2.353 2 1 2 14 + 3435 229 1 Au 15 5 2 2 2 F dx2-y2 2.353 2 1 2 15 + 3436 230 1 Au 1 6 0 0 1 F s 6.557 2 1 2 16 + 3437 230 1 Au 2 6 0 0 2 F s 4.181 2 1 2 17 + 3438 230 1 Au 3 6 1 -1 1 F py 6.893 2 1 2 18 + 3439 230 1 Au 4 6 1 0 1 F pz 6.893 2 1 2 19 + 3440 230 1 Au 5 6 1 1 1 F px 6.893 2 1 2 20 + 3441 230 1 Au 6 5 2 -2 1 F dxy 6.237 2 1 2 21 + 3442 230 1 Au 7 5 2 -1 1 F dyz 6.237 2 1 2 22 + 3443 230 1 Au 8 5 2 0 1 F dz2 6.237 2 1 2 23 + 3444 230 1 Au 9 5 2 1 1 F dxz 6.237 2 1 2 24 + 3445 230 1 Au 10 5 2 2 1 F dx2-y2 6.237 2 1 2 25 + 3446 230 1 Au 11 5 2 -2 2 F dxy 2.353 2 1 2 26 + 3447 230 1 Au 12 5 2 -1 2 F dyz 2.353 2 1 2 27 + 3448 230 1 Au 13 5 2 0 2 F dz2 2.353 2 1 2 28 + 3449 230 1 Au 14 5 2 1 2 F dxz 2.353 2 1 2 29 + 3450 230 1 Au 15 5 2 2 2 F dx2-y2 2.353 2 1 2 30 + 3451 231 1 Au 1 6 0 0 1 F s 6.557 2 1 2 31 + 3452 231 1 Au 2 6 0 0 2 F s 4.181 2 1 2 32 + 3453 231 1 Au 3 6 1 -1 1 F py 6.893 2 1 2 33 + 3454 231 1 Au 4 6 1 0 1 F pz 6.893 2 1 2 34 + 3455 231 1 Au 5 6 1 1 1 F px 6.893 2 1 2 35 + 3456 231 1 Au 6 5 2 -2 1 F dxy 6.237 2 1 2 36 + 3457 231 1 Au 7 5 2 -1 1 F dyz 6.237 2 1 2 37 + 3458 231 1 Au 8 5 2 0 1 F dz2 6.237 2 1 2 38 + 3459 231 1 Au 9 5 2 1 1 F dxz 6.237 2 1 2 39 + 3460 231 1 Au 10 5 2 2 1 F dx2-y2 6.237 2 1 2 40 + 3461 231 1 Au 11 5 2 -2 2 F dxy 2.353 2 1 2 41 + 3462 231 1 Au 12 5 2 -1 2 F dyz 2.353 2 1 2 42 + 3463 231 1 Au 13 5 2 0 2 F dz2 2.353 2 1 2 43 + 3464 231 1 Au 14 5 2 1 2 F dxz 2.353 2 1 2 44 + 3465 231 1 Au 15 5 2 2 2 F dx2-y2 2.353 2 1 2 45 + 3466 232 1 Au 1 6 0 0 1 F s 6.557 2 1 2 46 + 3467 232 1 Au 2 6 0 0 2 F s 4.181 2 1 2 47 + 3468 232 1 Au 3 6 1 -1 1 F py 6.893 2 1 2 48 + 3469 232 1 Au 4 6 1 0 1 F pz 6.893 2 1 2 49 + 3470 232 1 Au 5 6 1 1 1 F px 6.893 2 1 2 50 + 3471 232 1 Au 6 5 2 -2 1 F dxy 6.237 2 1 2 51 + 3472 232 1 Au 7 5 2 -1 1 F dyz 6.237 2 1 2 52 + 3473 232 1 Au 8 5 2 0 1 F dz2 6.237 2 1 2 53 + 3474 232 1 Au 9 5 2 1 1 F dxz 6.237 2 1 2 54 + 3475 232 1 Au 10 5 2 2 1 F dx2-y2 6.237 2 1 2 55 + 3476 232 1 Au 11 5 2 -2 2 F dxy 2.353 2 1 2 56 + 3477 232 1 Au 12 5 2 -1 2 F dyz 2.353 2 1 2 57 + 3478 232 1 Au 13 5 2 0 2 F dz2 2.353 2 1 2 58 + 3479 232 1 Au 14 5 2 1 2 F dxz 2.353 2 1 2 59 + 3480 232 1 Au 15 5 2 2 2 F dx2-y2 2.353 2 1 2 60 + 3481 233 1 Au 1 6 0 0 1 F s 6.557 -2 1 2 1 + 3482 233 1 Au 2 6 0 0 2 F s 4.181 -2 1 2 2 + 3483 233 1 Au 3 6 1 -1 1 F py 6.893 -2 1 2 3 + 3484 233 1 Au 4 6 1 0 1 F pz 6.893 -2 1 2 4 + 3485 233 1 Au 5 6 1 1 1 F px 6.893 -2 1 2 5 + 3486 233 1 Au 6 5 2 -2 1 F dxy 6.237 -2 1 2 6 + 3487 233 1 Au 7 5 2 -1 1 F dyz 6.237 -2 1 2 7 + 3488 233 1 Au 8 5 2 0 1 F dz2 6.237 -2 1 2 8 + 3489 233 1 Au 9 5 2 1 1 F dxz 6.237 -2 1 2 9 + 3490 233 1 Au 10 5 2 2 1 F dx2-y2 6.237 -2 1 2 10 + 3491 233 1 Au 11 5 2 -2 2 F dxy 2.353 -2 1 2 11 + 3492 233 1 Au 12 5 2 -1 2 F dyz 2.353 -2 1 2 12 + 3493 233 1 Au 13 5 2 0 2 F dz2 2.353 -2 1 2 13 + 3494 233 1 Au 14 5 2 1 2 F dxz 2.353 -2 1 2 14 + 3495 233 1 Au 15 5 2 2 2 F dx2-y2 2.353 -2 1 2 15 + 3496 234 1 Au 1 6 0 0 1 F s 6.557 -2 1 2 16 + 3497 234 1 Au 2 6 0 0 2 F s 4.181 -2 1 2 17 + 3498 234 1 Au 3 6 1 -1 1 F py 6.893 -2 1 2 18 + 3499 234 1 Au 4 6 1 0 1 F pz 6.893 -2 1 2 19 + 3500 234 1 Au 5 6 1 1 1 F px 6.893 -2 1 2 20 + 3501 234 1 Au 6 5 2 -2 1 F dxy 6.237 -2 1 2 21 + 3502 234 1 Au 7 5 2 -1 1 F dyz 6.237 -2 1 2 22 + 3503 234 1 Au 8 5 2 0 1 F dz2 6.237 -2 1 2 23 + 3504 234 1 Au 9 5 2 1 1 F dxz 6.237 -2 1 2 24 + 3505 234 1 Au 10 5 2 2 1 F dx2-y2 6.237 -2 1 2 25 + 3506 234 1 Au 11 5 2 -2 2 F dxy 2.353 -2 1 2 26 + 3507 234 1 Au 12 5 2 -1 2 F dyz 2.353 -2 1 2 27 + 3508 234 1 Au 13 5 2 0 2 F dz2 2.353 -2 1 2 28 + 3509 234 1 Au 14 5 2 1 2 F dxz 2.353 -2 1 2 29 + 3510 234 1 Au 15 5 2 2 2 F dx2-y2 2.353 -2 1 2 30 + 3511 235 1 Au 1 6 0 0 1 F s 6.557 -2 1 2 31 + 3512 235 1 Au 2 6 0 0 2 F s 4.181 -2 1 2 32 + 3513 235 1 Au 3 6 1 -1 1 F py 6.893 -2 1 2 33 + 3514 235 1 Au 4 6 1 0 1 F pz 6.893 -2 1 2 34 + 3515 235 1 Au 5 6 1 1 1 F px 6.893 -2 1 2 35 + 3516 235 1 Au 6 5 2 -2 1 F dxy 6.237 -2 1 2 36 + 3517 235 1 Au 7 5 2 -1 1 F dyz 6.237 -2 1 2 37 + 3518 235 1 Au 8 5 2 0 1 F dz2 6.237 -2 1 2 38 + 3519 235 1 Au 9 5 2 1 1 F dxz 6.237 -2 1 2 39 + 3520 235 1 Au 10 5 2 2 1 F dx2-y2 6.237 -2 1 2 40 + 3521 235 1 Au 11 5 2 -2 2 F dxy 2.353 -2 1 2 41 + 3522 235 1 Au 12 5 2 -1 2 F dyz 2.353 -2 1 2 42 + 3523 235 1 Au 13 5 2 0 2 F dz2 2.353 -2 1 2 43 + 3524 235 1 Au 14 5 2 1 2 F dxz 2.353 -2 1 2 44 + 3525 235 1 Au 15 5 2 2 2 F dx2-y2 2.353 -2 1 2 45 + 3526 236 1 Au 1 6 0 0 1 F s 6.557 -2 1 2 46 + 3527 236 1 Au 2 6 0 0 2 F s 4.181 -2 1 2 47 + 3528 236 1 Au 3 6 1 -1 1 F py 6.893 -2 1 2 48 + 3529 236 1 Au 4 6 1 0 1 F pz 6.893 -2 1 2 49 + 3530 236 1 Au 5 6 1 1 1 F px 6.893 -2 1 2 50 + 3531 236 1 Au 6 5 2 -2 1 F dxy 6.237 -2 1 2 51 + 3532 236 1 Au 7 5 2 -1 1 F dyz 6.237 -2 1 2 52 + 3533 236 1 Au 8 5 2 0 1 F dz2 6.237 -2 1 2 53 + 3534 236 1 Au 9 5 2 1 1 F dxz 6.237 -2 1 2 54 + 3535 236 1 Au 10 5 2 2 1 F dx2-y2 6.237 -2 1 2 55 + 3536 236 1 Au 11 5 2 -2 2 F dxy 2.353 -2 1 2 56 + 3537 236 1 Au 12 5 2 -1 2 F dyz 2.353 -2 1 2 57 + 3538 236 1 Au 13 5 2 0 2 F dz2 2.353 -2 1 2 58 + 3539 236 1 Au 14 5 2 1 2 F dxz 2.353 -2 1 2 59 + 3540 236 1 Au 15 5 2 2 2 F dx2-y2 2.353 -2 1 2 60 + 3541 237 1 Au 1 6 0 0 1 F s 6.557 -1 1 2 1 + 3542 237 1 Au 2 6 0 0 2 F s 4.181 -1 1 2 2 + 3543 237 1 Au 3 6 1 -1 1 F py 6.893 -1 1 2 3 + 3544 237 1 Au 4 6 1 0 1 F pz 6.893 -1 1 2 4 + 3545 237 1 Au 5 6 1 1 1 F px 6.893 -1 1 2 5 + 3546 237 1 Au 6 5 2 -2 1 F dxy 6.237 -1 1 2 6 + 3547 237 1 Au 7 5 2 -1 1 F dyz 6.237 -1 1 2 7 + 3548 237 1 Au 8 5 2 0 1 F dz2 6.237 -1 1 2 8 + 3549 237 1 Au 9 5 2 1 1 F dxz 6.237 -1 1 2 9 + 3550 237 1 Au 10 5 2 2 1 F dx2-y2 6.237 -1 1 2 10 + 3551 237 1 Au 11 5 2 -2 2 F dxy 2.353 -1 1 2 11 + 3552 237 1 Au 12 5 2 -1 2 F dyz 2.353 -1 1 2 12 + 3553 237 1 Au 13 5 2 0 2 F dz2 2.353 -1 1 2 13 + 3554 237 1 Au 14 5 2 1 2 F dxz 2.353 -1 1 2 14 + 3555 237 1 Au 15 5 2 2 2 F dx2-y2 2.353 -1 1 2 15 + 3556 238 1 Au 1 6 0 0 1 F s 6.557 -1 1 2 16 + 3557 238 1 Au 2 6 0 0 2 F s 4.181 -1 1 2 17 + 3558 238 1 Au 3 6 1 -1 1 F py 6.893 -1 1 2 18 + 3559 238 1 Au 4 6 1 0 1 F pz 6.893 -1 1 2 19 + 3560 238 1 Au 5 6 1 1 1 F px 6.893 -1 1 2 20 + 3561 238 1 Au 6 5 2 -2 1 F dxy 6.237 -1 1 2 21 + 3562 238 1 Au 7 5 2 -1 1 F dyz 6.237 -1 1 2 22 + 3563 238 1 Au 8 5 2 0 1 F dz2 6.237 -1 1 2 23 + 3564 238 1 Au 9 5 2 1 1 F dxz 6.237 -1 1 2 24 + 3565 238 1 Au 10 5 2 2 1 F dx2-y2 6.237 -1 1 2 25 + 3566 238 1 Au 11 5 2 -2 2 F dxy 2.353 -1 1 2 26 + 3567 238 1 Au 12 5 2 -1 2 F dyz 2.353 -1 1 2 27 + 3568 238 1 Au 13 5 2 0 2 F dz2 2.353 -1 1 2 28 + 3569 238 1 Au 14 5 2 1 2 F dxz 2.353 -1 1 2 29 + 3570 238 1 Au 15 5 2 2 2 F dx2-y2 2.353 -1 1 2 30 + 3571 239 1 Au 1 6 0 0 1 F s 6.557 -1 1 2 31 + 3572 239 1 Au 2 6 0 0 2 F s 4.181 -1 1 2 32 + 3573 239 1 Au 3 6 1 -1 1 F py 6.893 -1 1 2 33 + 3574 239 1 Au 4 6 1 0 1 F pz 6.893 -1 1 2 34 + 3575 239 1 Au 5 6 1 1 1 F px 6.893 -1 1 2 35 + 3576 239 1 Au 6 5 2 -2 1 F dxy 6.237 -1 1 2 36 + 3577 239 1 Au 7 5 2 -1 1 F dyz 6.237 -1 1 2 37 + 3578 239 1 Au 8 5 2 0 1 F dz2 6.237 -1 1 2 38 + 3579 239 1 Au 9 5 2 1 1 F dxz 6.237 -1 1 2 39 + 3580 239 1 Au 10 5 2 2 1 F dx2-y2 6.237 -1 1 2 40 + 3581 239 1 Au 11 5 2 -2 2 F dxy 2.353 -1 1 2 41 + 3582 239 1 Au 12 5 2 -1 2 F dyz 2.353 -1 1 2 42 + 3583 239 1 Au 13 5 2 0 2 F dz2 2.353 -1 1 2 43 + 3584 239 1 Au 14 5 2 1 2 F dxz 2.353 -1 1 2 44 + 3585 239 1 Au 15 5 2 2 2 F dx2-y2 2.353 -1 1 2 45 + 3586 240 1 Au 1 6 0 0 1 F s 6.557 -1 1 2 46 + 3587 240 1 Au 2 6 0 0 2 F s 4.181 -1 1 2 47 + 3588 240 1 Au 3 6 1 -1 1 F py 6.893 -1 1 2 48 + 3589 240 1 Au 4 6 1 0 1 F pz 6.893 -1 1 2 49 + 3590 240 1 Au 5 6 1 1 1 F px 6.893 -1 1 2 50 + 3591 240 1 Au 6 5 2 -2 1 F dxy 6.237 -1 1 2 51 + 3592 240 1 Au 7 5 2 -1 1 F dyz 6.237 -1 1 2 52 + 3593 240 1 Au 8 5 2 0 1 F dz2 6.237 -1 1 2 53 + 3594 240 1 Au 9 5 2 1 1 F dxz 6.237 -1 1 2 54 + 3595 240 1 Au 10 5 2 2 1 F dx2-y2 6.237 -1 1 2 55 + 3596 240 1 Au 11 5 2 -2 2 F dxy 2.353 -1 1 2 56 + 3597 240 1 Au 12 5 2 -1 2 F dyz 2.353 -1 1 2 57 + 3598 240 1 Au 13 5 2 0 2 F dz2 2.353 -1 1 2 58 + 3599 240 1 Au 14 5 2 1 2 F dxz 2.353 -1 1 2 59 + 3600 240 1 Au 15 5 2 2 2 F dx2-y2 2.353 -1 1 2 60 + 3601 241 1 Au 1 6 0 0 1 F s 6.557 0 2 2 1 + 3602 241 1 Au 2 6 0 0 2 F s 4.181 0 2 2 2 + 3603 241 1 Au 3 6 1 -1 1 F py 6.893 0 2 2 3 + 3604 241 1 Au 4 6 1 0 1 F pz 6.893 0 2 2 4 + 3605 241 1 Au 5 6 1 1 1 F px 6.893 0 2 2 5 + 3606 241 1 Au 6 5 2 -2 1 F dxy 6.237 0 2 2 6 + 3607 241 1 Au 7 5 2 -1 1 F dyz 6.237 0 2 2 7 + 3608 241 1 Au 8 5 2 0 1 F dz2 6.237 0 2 2 8 + 3609 241 1 Au 9 5 2 1 1 F dxz 6.237 0 2 2 9 + 3610 241 1 Au 10 5 2 2 1 F dx2-y2 6.237 0 2 2 10 + 3611 241 1 Au 11 5 2 -2 2 F dxy 2.353 0 2 2 11 + 3612 241 1 Au 12 5 2 -1 2 F dyz 2.353 0 2 2 12 + 3613 241 1 Au 13 5 2 0 2 F dz2 2.353 0 2 2 13 + 3614 241 1 Au 14 5 2 1 2 F dxz 2.353 0 2 2 14 + 3615 241 1 Au 15 5 2 2 2 F dx2-y2 2.353 0 2 2 15 + 3616 242 1 Au 1 6 0 0 1 F s 6.557 0 2 2 16 + 3617 242 1 Au 2 6 0 0 2 F s 4.181 0 2 2 17 + 3618 242 1 Au 3 6 1 -1 1 F py 6.893 0 2 2 18 + 3619 242 1 Au 4 6 1 0 1 F pz 6.893 0 2 2 19 + 3620 242 1 Au 5 6 1 1 1 F px 6.893 0 2 2 20 + 3621 242 1 Au 6 5 2 -2 1 F dxy 6.237 0 2 2 21 + 3622 242 1 Au 7 5 2 -1 1 F dyz 6.237 0 2 2 22 + 3623 242 1 Au 8 5 2 0 1 F dz2 6.237 0 2 2 23 + 3624 242 1 Au 9 5 2 1 1 F dxz 6.237 0 2 2 24 + 3625 242 1 Au 10 5 2 2 1 F dx2-y2 6.237 0 2 2 25 + 3626 242 1 Au 11 5 2 -2 2 F dxy 2.353 0 2 2 26 + 3627 242 1 Au 12 5 2 -1 2 F dyz 2.353 0 2 2 27 + 3628 242 1 Au 13 5 2 0 2 F dz2 2.353 0 2 2 28 + 3629 242 1 Au 14 5 2 1 2 F dxz 2.353 0 2 2 29 + 3630 242 1 Au 15 5 2 2 2 F dx2-y2 2.353 0 2 2 30 + 3631 243 1 Au 1 6 0 0 1 F s 6.557 0 2 2 31 + 3632 243 1 Au 2 6 0 0 2 F s 4.181 0 2 2 32 + 3633 243 1 Au 3 6 1 -1 1 F py 6.893 0 2 2 33 + 3634 243 1 Au 4 6 1 0 1 F pz 6.893 0 2 2 34 + 3635 243 1 Au 5 6 1 1 1 F px 6.893 0 2 2 35 + 3636 243 1 Au 6 5 2 -2 1 F dxy 6.237 0 2 2 36 + 3637 243 1 Au 7 5 2 -1 1 F dyz 6.237 0 2 2 37 + 3638 243 1 Au 8 5 2 0 1 F dz2 6.237 0 2 2 38 + 3639 243 1 Au 9 5 2 1 1 F dxz 6.237 0 2 2 39 + 3640 243 1 Au 10 5 2 2 1 F dx2-y2 6.237 0 2 2 40 + 3641 243 1 Au 11 5 2 -2 2 F dxy 2.353 0 2 2 41 + 3642 243 1 Au 12 5 2 -1 2 F dyz 2.353 0 2 2 42 + 3643 243 1 Au 13 5 2 0 2 F dz2 2.353 0 2 2 43 + 3644 243 1 Au 14 5 2 1 2 F dxz 2.353 0 2 2 44 + 3645 243 1 Au 15 5 2 2 2 F dx2-y2 2.353 0 2 2 45 + 3646 244 1 Au 1 6 0 0 1 F s 6.557 0 2 2 46 + 3647 244 1 Au 2 6 0 0 2 F s 4.181 0 2 2 47 + 3648 244 1 Au 3 6 1 -1 1 F py 6.893 0 2 2 48 + 3649 244 1 Au 4 6 1 0 1 F pz 6.893 0 2 2 49 + 3650 244 1 Au 5 6 1 1 1 F px 6.893 0 2 2 50 + 3651 244 1 Au 6 5 2 -2 1 F dxy 6.237 0 2 2 51 + 3652 244 1 Au 7 5 2 -1 1 F dyz 6.237 0 2 2 52 + 3653 244 1 Au 8 5 2 0 1 F dz2 6.237 0 2 2 53 + 3654 244 1 Au 9 5 2 1 1 F dxz 6.237 0 2 2 54 + 3655 244 1 Au 10 5 2 2 1 F dx2-y2 6.237 0 2 2 55 + 3656 244 1 Au 11 5 2 -2 2 F dxy 2.353 0 2 2 56 + 3657 244 1 Au 12 5 2 -1 2 F dyz 2.353 0 2 2 57 + 3658 244 1 Au 13 5 2 0 2 F dz2 2.353 0 2 2 58 + 3659 244 1 Au 14 5 2 1 2 F dxz 2.353 0 2 2 59 + 3660 244 1 Au 15 5 2 2 2 F dx2-y2 2.353 0 2 2 60 + 3661 245 1 Au 1 6 0 0 1 F s 6.557 1 2 2 1 + 3662 245 1 Au 2 6 0 0 2 F s 4.181 1 2 2 2 + 3663 245 1 Au 3 6 1 -1 1 F py 6.893 1 2 2 3 + 3664 245 1 Au 4 6 1 0 1 F pz 6.893 1 2 2 4 + 3665 245 1 Au 5 6 1 1 1 F px 6.893 1 2 2 5 + 3666 245 1 Au 6 5 2 -2 1 F dxy 6.237 1 2 2 6 + 3667 245 1 Au 7 5 2 -1 1 F dyz 6.237 1 2 2 7 + 3668 245 1 Au 8 5 2 0 1 F dz2 6.237 1 2 2 8 + 3669 245 1 Au 9 5 2 1 1 F dxz 6.237 1 2 2 9 + 3670 245 1 Au 10 5 2 2 1 F dx2-y2 6.237 1 2 2 10 + 3671 245 1 Au 11 5 2 -2 2 F dxy 2.353 1 2 2 11 + 3672 245 1 Au 12 5 2 -1 2 F dyz 2.353 1 2 2 12 + 3673 245 1 Au 13 5 2 0 2 F dz2 2.353 1 2 2 13 + 3674 245 1 Au 14 5 2 1 2 F dxz 2.353 1 2 2 14 + 3675 245 1 Au 15 5 2 2 2 F dx2-y2 2.353 1 2 2 15 + 3676 246 1 Au 1 6 0 0 1 F s 6.557 1 2 2 16 + 3677 246 1 Au 2 6 0 0 2 F s 4.181 1 2 2 17 + 3678 246 1 Au 3 6 1 -1 1 F py 6.893 1 2 2 18 + 3679 246 1 Au 4 6 1 0 1 F pz 6.893 1 2 2 19 + 3680 246 1 Au 5 6 1 1 1 F px 6.893 1 2 2 20 + 3681 246 1 Au 6 5 2 -2 1 F dxy 6.237 1 2 2 21 + 3682 246 1 Au 7 5 2 -1 1 F dyz 6.237 1 2 2 22 + 3683 246 1 Au 8 5 2 0 1 F dz2 6.237 1 2 2 23 + 3684 246 1 Au 9 5 2 1 1 F dxz 6.237 1 2 2 24 + 3685 246 1 Au 10 5 2 2 1 F dx2-y2 6.237 1 2 2 25 + 3686 246 1 Au 11 5 2 -2 2 F dxy 2.353 1 2 2 26 + 3687 246 1 Au 12 5 2 -1 2 F dyz 2.353 1 2 2 27 + 3688 246 1 Au 13 5 2 0 2 F dz2 2.353 1 2 2 28 + 3689 246 1 Au 14 5 2 1 2 F dxz 2.353 1 2 2 29 + 3690 246 1 Au 15 5 2 2 2 F dx2-y2 2.353 1 2 2 30 + 3691 247 1 Au 1 6 0 0 1 F s 6.557 1 2 2 31 + 3692 247 1 Au 2 6 0 0 2 F s 4.181 1 2 2 32 + 3693 247 1 Au 3 6 1 -1 1 F py 6.893 1 2 2 33 + 3694 247 1 Au 4 6 1 0 1 F pz 6.893 1 2 2 34 + 3695 247 1 Au 5 6 1 1 1 F px 6.893 1 2 2 35 + 3696 247 1 Au 6 5 2 -2 1 F dxy 6.237 1 2 2 36 + 3697 247 1 Au 7 5 2 -1 1 F dyz 6.237 1 2 2 37 + 3698 247 1 Au 8 5 2 0 1 F dz2 6.237 1 2 2 38 + 3699 247 1 Au 9 5 2 1 1 F dxz 6.237 1 2 2 39 + 3700 247 1 Au 10 5 2 2 1 F dx2-y2 6.237 1 2 2 40 + 3701 247 1 Au 11 5 2 -2 2 F dxy 2.353 1 2 2 41 + 3702 247 1 Au 12 5 2 -1 2 F dyz 2.353 1 2 2 42 + 3703 247 1 Au 13 5 2 0 2 F dz2 2.353 1 2 2 43 + 3704 247 1 Au 14 5 2 1 2 F dxz 2.353 1 2 2 44 + 3705 247 1 Au 15 5 2 2 2 F dx2-y2 2.353 1 2 2 45 + 3706 248 1 Au 1 6 0 0 1 F s 6.557 1 2 2 46 + 3707 248 1 Au 2 6 0 0 2 F s 4.181 1 2 2 47 + 3708 248 1 Au 3 6 1 -1 1 F py 6.893 1 2 2 48 + 3709 248 1 Au 4 6 1 0 1 F pz 6.893 1 2 2 49 + 3710 248 1 Au 5 6 1 1 1 F px 6.893 1 2 2 50 + 3711 248 1 Au 6 5 2 -2 1 F dxy 6.237 1 2 2 51 + 3712 248 1 Au 7 5 2 -1 1 F dyz 6.237 1 2 2 52 + 3713 248 1 Au 8 5 2 0 1 F dz2 6.237 1 2 2 53 + 3714 248 1 Au 9 5 2 1 1 F dxz 6.237 1 2 2 54 + 3715 248 1 Au 10 5 2 2 1 F dx2-y2 6.237 1 2 2 55 + 3716 248 1 Au 11 5 2 -2 2 F dxy 2.353 1 2 2 56 + 3717 248 1 Au 12 5 2 -1 2 F dyz 2.353 1 2 2 57 + 3718 248 1 Au 13 5 2 0 2 F dz2 2.353 1 2 2 58 + 3719 248 1 Au 14 5 2 1 2 F dxz 2.353 1 2 2 59 + 3720 248 1 Au 15 5 2 2 2 F dx2-y2 2.353 1 2 2 60 + 3721 249 1 Au 1 6 0 0 1 F s 6.557 2 2 2 1 + 3722 249 1 Au 2 6 0 0 2 F s 4.181 2 2 2 2 + 3723 249 1 Au 3 6 1 -1 1 F py 6.893 2 2 2 3 + 3724 249 1 Au 4 6 1 0 1 F pz 6.893 2 2 2 4 + 3725 249 1 Au 5 6 1 1 1 F px 6.893 2 2 2 5 + 3726 249 1 Au 6 5 2 -2 1 F dxy 6.237 2 2 2 6 + 3727 249 1 Au 7 5 2 -1 1 F dyz 6.237 2 2 2 7 + 3728 249 1 Au 8 5 2 0 1 F dz2 6.237 2 2 2 8 + 3729 249 1 Au 9 5 2 1 1 F dxz 6.237 2 2 2 9 + 3730 249 1 Au 10 5 2 2 1 F dx2-y2 6.237 2 2 2 10 + 3731 249 1 Au 11 5 2 -2 2 F dxy 2.353 2 2 2 11 + 3732 249 1 Au 12 5 2 -1 2 F dyz 2.353 2 2 2 12 + 3733 249 1 Au 13 5 2 0 2 F dz2 2.353 2 2 2 13 + 3734 249 1 Au 14 5 2 1 2 F dxz 2.353 2 2 2 14 + 3735 249 1 Au 15 5 2 2 2 F dx2-y2 2.353 2 2 2 15 + 3736 250 1 Au 1 6 0 0 1 F s 6.557 2 2 2 16 + 3737 250 1 Au 2 6 0 0 2 F s 4.181 2 2 2 17 + 3738 250 1 Au 3 6 1 -1 1 F py 6.893 2 2 2 18 + 3739 250 1 Au 4 6 1 0 1 F pz 6.893 2 2 2 19 + 3740 250 1 Au 5 6 1 1 1 F px 6.893 2 2 2 20 + 3741 250 1 Au 6 5 2 -2 1 F dxy 6.237 2 2 2 21 + 3742 250 1 Au 7 5 2 -1 1 F dyz 6.237 2 2 2 22 + 3743 250 1 Au 8 5 2 0 1 F dz2 6.237 2 2 2 23 + 3744 250 1 Au 9 5 2 1 1 F dxz 6.237 2 2 2 24 + 3745 250 1 Au 10 5 2 2 1 F dx2-y2 6.237 2 2 2 25 + 3746 250 1 Au 11 5 2 -2 2 F dxy 2.353 2 2 2 26 + 3747 250 1 Au 12 5 2 -1 2 F dyz 2.353 2 2 2 27 + 3748 250 1 Au 13 5 2 0 2 F dz2 2.353 2 2 2 28 + 3749 250 1 Au 14 5 2 1 2 F dxz 2.353 2 2 2 29 + 3750 250 1 Au 15 5 2 2 2 F dx2-y2 2.353 2 2 2 30 + 3751 251 1 Au 1 6 0 0 1 F s 6.557 2 2 2 31 + 3752 251 1 Au 2 6 0 0 2 F s 4.181 2 2 2 32 + 3753 251 1 Au 3 6 1 -1 1 F py 6.893 2 2 2 33 + 3754 251 1 Au 4 6 1 0 1 F pz 6.893 2 2 2 34 + 3755 251 1 Au 5 6 1 1 1 F px 6.893 2 2 2 35 + 3756 251 1 Au 6 5 2 -2 1 F dxy 6.237 2 2 2 36 + 3757 251 1 Au 7 5 2 -1 1 F dyz 6.237 2 2 2 37 + 3758 251 1 Au 8 5 2 0 1 F dz2 6.237 2 2 2 38 + 3759 251 1 Au 9 5 2 1 1 F dxz 6.237 2 2 2 39 + 3760 251 1 Au 10 5 2 2 1 F dx2-y2 6.237 2 2 2 40 + 3761 251 1 Au 11 5 2 -2 2 F dxy 2.353 2 2 2 41 + 3762 251 1 Au 12 5 2 -1 2 F dyz 2.353 2 2 2 42 + 3763 251 1 Au 13 5 2 0 2 F dz2 2.353 2 2 2 43 + 3764 251 1 Au 14 5 2 1 2 F dxz 2.353 2 2 2 44 + 3765 251 1 Au 15 5 2 2 2 F dx2-y2 2.353 2 2 2 45 + 3766 252 1 Au 1 6 0 0 1 F s 6.557 2 2 2 46 + 3767 252 1 Au 2 6 0 0 2 F s 4.181 2 2 2 47 + 3768 252 1 Au 3 6 1 -1 1 F py 6.893 2 2 2 48 + 3769 252 1 Au 4 6 1 0 1 F pz 6.893 2 2 2 49 + 3770 252 1 Au 5 6 1 1 1 F px 6.893 2 2 2 50 + 3771 252 1 Au 6 5 2 -2 1 F dxy 6.237 2 2 2 51 + 3772 252 1 Au 7 5 2 -1 1 F dyz 6.237 2 2 2 52 + 3773 252 1 Au 8 5 2 0 1 F dz2 6.237 2 2 2 53 + 3774 252 1 Au 9 5 2 1 1 F dxz 6.237 2 2 2 54 + 3775 252 1 Au 10 5 2 2 1 F dx2-y2 6.237 2 2 2 55 + 3776 252 1 Au 11 5 2 -2 2 F dxy 2.353 2 2 2 56 + 3777 252 1 Au 12 5 2 -1 2 F dyz 2.353 2 2 2 57 + 3778 252 1 Au 13 5 2 0 2 F dz2 2.353 2 2 2 58 + 3779 252 1 Au 14 5 2 1 2 F dxz 2.353 2 2 2 59 + 3780 252 1 Au 15 5 2 2 2 F dx2-y2 2.353 2 2 2 60 + 3781 253 1 Au 1 6 0 0 1 F s 6.557 -2 2 2 1 + 3782 253 1 Au 2 6 0 0 2 F s 4.181 -2 2 2 2 + 3783 253 1 Au 3 6 1 -1 1 F py 6.893 -2 2 2 3 + 3784 253 1 Au 4 6 1 0 1 F pz 6.893 -2 2 2 4 + 3785 253 1 Au 5 6 1 1 1 F px 6.893 -2 2 2 5 + 3786 253 1 Au 6 5 2 -2 1 F dxy 6.237 -2 2 2 6 + 3787 253 1 Au 7 5 2 -1 1 F dyz 6.237 -2 2 2 7 + 3788 253 1 Au 8 5 2 0 1 F dz2 6.237 -2 2 2 8 + 3789 253 1 Au 9 5 2 1 1 F dxz 6.237 -2 2 2 9 + 3790 253 1 Au 10 5 2 2 1 F dx2-y2 6.237 -2 2 2 10 + 3791 253 1 Au 11 5 2 -2 2 F dxy 2.353 -2 2 2 11 + 3792 253 1 Au 12 5 2 -1 2 F dyz 2.353 -2 2 2 12 + 3793 253 1 Au 13 5 2 0 2 F dz2 2.353 -2 2 2 13 + 3794 253 1 Au 14 5 2 1 2 F dxz 2.353 -2 2 2 14 + 3795 253 1 Au 15 5 2 2 2 F dx2-y2 2.353 -2 2 2 15 + 3796 254 1 Au 1 6 0 0 1 F s 6.557 -2 2 2 16 + 3797 254 1 Au 2 6 0 0 2 F s 4.181 -2 2 2 17 + 3798 254 1 Au 3 6 1 -1 1 F py 6.893 -2 2 2 18 + 3799 254 1 Au 4 6 1 0 1 F pz 6.893 -2 2 2 19 + 3800 254 1 Au 5 6 1 1 1 F px 6.893 -2 2 2 20 + 3801 254 1 Au 6 5 2 -2 1 F dxy 6.237 -2 2 2 21 + 3802 254 1 Au 7 5 2 -1 1 F dyz 6.237 -2 2 2 22 + 3803 254 1 Au 8 5 2 0 1 F dz2 6.237 -2 2 2 23 + 3804 254 1 Au 9 5 2 1 1 F dxz 6.237 -2 2 2 24 + 3805 254 1 Au 10 5 2 2 1 F dx2-y2 6.237 -2 2 2 25 + 3806 254 1 Au 11 5 2 -2 2 F dxy 2.353 -2 2 2 26 + 3807 254 1 Au 12 5 2 -1 2 F dyz 2.353 -2 2 2 27 + 3808 254 1 Au 13 5 2 0 2 F dz2 2.353 -2 2 2 28 + 3809 254 1 Au 14 5 2 1 2 F dxz 2.353 -2 2 2 29 + 3810 254 1 Au 15 5 2 2 2 F dx2-y2 2.353 -2 2 2 30 + 3811 255 1 Au 1 6 0 0 1 F s 6.557 -2 2 2 31 + 3812 255 1 Au 2 6 0 0 2 F s 4.181 -2 2 2 32 + 3813 255 1 Au 3 6 1 -1 1 F py 6.893 -2 2 2 33 + 3814 255 1 Au 4 6 1 0 1 F pz 6.893 -2 2 2 34 + 3815 255 1 Au 5 6 1 1 1 F px 6.893 -2 2 2 35 + 3816 255 1 Au 6 5 2 -2 1 F dxy 6.237 -2 2 2 36 + 3817 255 1 Au 7 5 2 -1 1 F dyz 6.237 -2 2 2 37 + 3818 255 1 Au 8 5 2 0 1 F dz2 6.237 -2 2 2 38 + 3819 255 1 Au 9 5 2 1 1 F dxz 6.237 -2 2 2 39 + 3820 255 1 Au 10 5 2 2 1 F dx2-y2 6.237 -2 2 2 40 + 3821 255 1 Au 11 5 2 -2 2 F dxy 2.353 -2 2 2 41 + 3822 255 1 Au 12 5 2 -1 2 F dyz 2.353 -2 2 2 42 + 3823 255 1 Au 13 5 2 0 2 F dz2 2.353 -2 2 2 43 + 3824 255 1 Au 14 5 2 1 2 F dxz 2.353 -2 2 2 44 + 3825 255 1 Au 15 5 2 2 2 F dx2-y2 2.353 -2 2 2 45 + 3826 256 1 Au 1 6 0 0 1 F s 6.557 -2 2 2 46 + 3827 256 1 Au 2 6 0 0 2 F s 4.181 -2 2 2 47 + 3828 256 1 Au 3 6 1 -1 1 F py 6.893 -2 2 2 48 + 3829 256 1 Au 4 6 1 0 1 F pz 6.893 -2 2 2 49 + 3830 256 1 Au 5 6 1 1 1 F px 6.893 -2 2 2 50 + 3831 256 1 Au 6 5 2 -2 1 F dxy 6.237 -2 2 2 51 + 3832 256 1 Au 7 5 2 -1 1 F dyz 6.237 -2 2 2 52 + 3833 256 1 Au 8 5 2 0 1 F dz2 6.237 -2 2 2 53 + 3834 256 1 Au 9 5 2 1 1 F dxz 6.237 -2 2 2 54 + 3835 256 1 Au 10 5 2 2 1 F dx2-y2 6.237 -2 2 2 55 + 3836 256 1 Au 11 5 2 -2 2 F dxy 2.353 -2 2 2 56 + 3837 256 1 Au 12 5 2 -1 2 F dyz 2.353 -2 2 2 57 + 3838 256 1 Au 13 5 2 0 2 F dz2 2.353 -2 2 2 58 + 3839 256 1 Au 14 5 2 1 2 F dxz 2.353 -2 2 2 59 + 3840 256 1 Au 15 5 2 2 2 F dx2-y2 2.353 -2 2 2 60 + 3841 257 1 Au 1 6 0 0 1 F s 6.557 -1 2 2 1 + 3842 257 1 Au 2 6 0 0 2 F s 4.181 -1 2 2 2 + 3843 257 1 Au 3 6 1 -1 1 F py 6.893 -1 2 2 3 + 3844 257 1 Au 4 6 1 0 1 F pz 6.893 -1 2 2 4 + 3845 257 1 Au 5 6 1 1 1 F px 6.893 -1 2 2 5 + 3846 257 1 Au 6 5 2 -2 1 F dxy 6.237 -1 2 2 6 + 3847 257 1 Au 7 5 2 -1 1 F dyz 6.237 -1 2 2 7 + 3848 257 1 Au 8 5 2 0 1 F dz2 6.237 -1 2 2 8 + 3849 257 1 Au 9 5 2 1 1 F dxz 6.237 -1 2 2 9 + 3850 257 1 Au 10 5 2 2 1 F dx2-y2 6.237 -1 2 2 10 + 3851 257 1 Au 11 5 2 -2 2 F dxy 2.353 -1 2 2 11 + 3852 257 1 Au 12 5 2 -1 2 F dyz 2.353 -1 2 2 12 + 3853 257 1 Au 13 5 2 0 2 F dz2 2.353 -1 2 2 13 + 3854 257 1 Au 14 5 2 1 2 F dxz 2.353 -1 2 2 14 + 3855 257 1 Au 15 5 2 2 2 F dx2-y2 2.353 -1 2 2 15 + 3856 258 1 Au 1 6 0 0 1 F s 6.557 -1 2 2 16 + 3857 258 1 Au 2 6 0 0 2 F s 4.181 -1 2 2 17 + 3858 258 1 Au 3 6 1 -1 1 F py 6.893 -1 2 2 18 + 3859 258 1 Au 4 6 1 0 1 F pz 6.893 -1 2 2 19 + 3860 258 1 Au 5 6 1 1 1 F px 6.893 -1 2 2 20 + 3861 258 1 Au 6 5 2 -2 1 F dxy 6.237 -1 2 2 21 + 3862 258 1 Au 7 5 2 -1 1 F dyz 6.237 -1 2 2 22 + 3863 258 1 Au 8 5 2 0 1 F dz2 6.237 -1 2 2 23 + 3864 258 1 Au 9 5 2 1 1 F dxz 6.237 -1 2 2 24 + 3865 258 1 Au 10 5 2 2 1 F dx2-y2 6.237 -1 2 2 25 + 3866 258 1 Au 11 5 2 -2 2 F dxy 2.353 -1 2 2 26 + 3867 258 1 Au 12 5 2 -1 2 F dyz 2.353 -1 2 2 27 + 3868 258 1 Au 13 5 2 0 2 F dz2 2.353 -1 2 2 28 + 3869 258 1 Au 14 5 2 1 2 F dxz 2.353 -1 2 2 29 + 3870 258 1 Au 15 5 2 2 2 F dx2-y2 2.353 -1 2 2 30 + 3871 259 1 Au 1 6 0 0 1 F s 6.557 -1 2 2 31 + 3872 259 1 Au 2 6 0 0 2 F s 4.181 -1 2 2 32 + 3873 259 1 Au 3 6 1 -1 1 F py 6.893 -1 2 2 33 + 3874 259 1 Au 4 6 1 0 1 F pz 6.893 -1 2 2 34 + 3875 259 1 Au 5 6 1 1 1 F px 6.893 -1 2 2 35 + 3876 259 1 Au 6 5 2 -2 1 F dxy 6.237 -1 2 2 36 + 3877 259 1 Au 7 5 2 -1 1 F dyz 6.237 -1 2 2 37 + 3878 259 1 Au 8 5 2 0 1 F dz2 6.237 -1 2 2 38 + 3879 259 1 Au 9 5 2 1 1 F dxz 6.237 -1 2 2 39 + 3880 259 1 Au 10 5 2 2 1 F dx2-y2 6.237 -1 2 2 40 + 3881 259 1 Au 11 5 2 -2 2 F dxy 2.353 -1 2 2 41 + 3882 259 1 Au 12 5 2 -1 2 F dyz 2.353 -1 2 2 42 + 3883 259 1 Au 13 5 2 0 2 F dz2 2.353 -1 2 2 43 + 3884 259 1 Au 14 5 2 1 2 F dxz 2.353 -1 2 2 44 + 3885 259 1 Au 15 5 2 2 2 F dx2-y2 2.353 -1 2 2 45 + 3886 260 1 Au 1 6 0 0 1 F s 6.557 -1 2 2 46 + 3887 260 1 Au 2 6 0 0 2 F s 4.181 -1 2 2 47 + 3888 260 1 Au 3 6 1 -1 1 F py 6.893 -1 2 2 48 + 3889 260 1 Au 4 6 1 0 1 F pz 6.893 -1 2 2 49 + 3890 260 1 Au 5 6 1 1 1 F px 6.893 -1 2 2 50 + 3891 260 1 Au 6 5 2 -2 1 F dxy 6.237 -1 2 2 51 + 3892 260 1 Au 7 5 2 -1 1 F dyz 6.237 -1 2 2 52 + 3893 260 1 Au 8 5 2 0 1 F dz2 6.237 -1 2 2 53 + 3894 260 1 Au 9 5 2 1 1 F dxz 6.237 -1 2 2 54 + 3895 260 1 Au 10 5 2 2 1 F dx2-y2 6.237 -1 2 2 55 + 3896 260 1 Au 11 5 2 -2 2 F dxy 2.353 -1 2 2 56 + 3897 260 1 Au 12 5 2 -1 2 F dyz 2.353 -1 2 2 57 + 3898 260 1 Au 13 5 2 0 2 F dz2 2.353 -1 2 2 58 + 3899 260 1 Au 14 5 2 1 2 F dxz 2.353 -1 2 2 59 + 3900 260 1 Au 15 5 2 2 2 F dx2-y2 2.353 -1 2 2 60 + 3901 261 1 Au 1 6 0 0 1 F s 6.557 0 -2 2 1 + 3902 261 1 Au 2 6 0 0 2 F s 4.181 0 -2 2 2 + 3903 261 1 Au 3 6 1 -1 1 F py 6.893 0 -2 2 3 + 3904 261 1 Au 4 6 1 0 1 F pz 6.893 0 -2 2 4 + 3905 261 1 Au 5 6 1 1 1 F px 6.893 0 -2 2 5 + 3906 261 1 Au 6 5 2 -2 1 F dxy 6.237 0 -2 2 6 + 3907 261 1 Au 7 5 2 -1 1 F dyz 6.237 0 -2 2 7 + 3908 261 1 Au 8 5 2 0 1 F dz2 6.237 0 -2 2 8 + 3909 261 1 Au 9 5 2 1 1 F dxz 6.237 0 -2 2 9 + 3910 261 1 Au 10 5 2 2 1 F dx2-y2 6.237 0 -2 2 10 + 3911 261 1 Au 11 5 2 -2 2 F dxy 2.353 0 -2 2 11 + 3912 261 1 Au 12 5 2 -1 2 F dyz 2.353 0 -2 2 12 + 3913 261 1 Au 13 5 2 0 2 F dz2 2.353 0 -2 2 13 + 3914 261 1 Au 14 5 2 1 2 F dxz 2.353 0 -2 2 14 + 3915 261 1 Au 15 5 2 2 2 F dx2-y2 2.353 0 -2 2 15 + 3916 262 1 Au 1 6 0 0 1 F s 6.557 0 -2 2 16 + 3917 262 1 Au 2 6 0 0 2 F s 4.181 0 -2 2 17 + 3918 262 1 Au 3 6 1 -1 1 F py 6.893 0 -2 2 18 + 3919 262 1 Au 4 6 1 0 1 F pz 6.893 0 -2 2 19 + 3920 262 1 Au 5 6 1 1 1 F px 6.893 0 -2 2 20 + 3921 262 1 Au 6 5 2 -2 1 F dxy 6.237 0 -2 2 21 + 3922 262 1 Au 7 5 2 -1 1 F dyz 6.237 0 -2 2 22 + 3923 262 1 Au 8 5 2 0 1 F dz2 6.237 0 -2 2 23 + 3924 262 1 Au 9 5 2 1 1 F dxz 6.237 0 -2 2 24 + 3925 262 1 Au 10 5 2 2 1 F dx2-y2 6.237 0 -2 2 25 + 3926 262 1 Au 11 5 2 -2 2 F dxy 2.353 0 -2 2 26 + 3927 262 1 Au 12 5 2 -1 2 F dyz 2.353 0 -2 2 27 + 3928 262 1 Au 13 5 2 0 2 F dz2 2.353 0 -2 2 28 + 3929 262 1 Au 14 5 2 1 2 F dxz 2.353 0 -2 2 29 + 3930 262 1 Au 15 5 2 2 2 F dx2-y2 2.353 0 -2 2 30 + 3931 263 1 Au 1 6 0 0 1 F s 6.557 0 -2 2 31 + 3932 263 1 Au 2 6 0 0 2 F s 4.181 0 -2 2 32 + 3933 263 1 Au 3 6 1 -1 1 F py 6.893 0 -2 2 33 + 3934 263 1 Au 4 6 1 0 1 F pz 6.893 0 -2 2 34 + 3935 263 1 Au 5 6 1 1 1 F px 6.893 0 -2 2 35 + 3936 263 1 Au 6 5 2 -2 1 F dxy 6.237 0 -2 2 36 + 3937 263 1 Au 7 5 2 -1 1 F dyz 6.237 0 -2 2 37 + 3938 263 1 Au 8 5 2 0 1 F dz2 6.237 0 -2 2 38 + 3939 263 1 Au 9 5 2 1 1 F dxz 6.237 0 -2 2 39 + 3940 263 1 Au 10 5 2 2 1 F dx2-y2 6.237 0 -2 2 40 + 3941 263 1 Au 11 5 2 -2 2 F dxy 2.353 0 -2 2 41 + 3942 263 1 Au 12 5 2 -1 2 F dyz 2.353 0 -2 2 42 + 3943 263 1 Au 13 5 2 0 2 F dz2 2.353 0 -2 2 43 + 3944 263 1 Au 14 5 2 1 2 F dxz 2.353 0 -2 2 44 + 3945 263 1 Au 15 5 2 2 2 F dx2-y2 2.353 0 -2 2 45 + 3946 264 1 Au 1 6 0 0 1 F s 6.557 0 -2 2 46 + 3947 264 1 Au 2 6 0 0 2 F s 4.181 0 -2 2 47 + 3948 264 1 Au 3 6 1 -1 1 F py 6.893 0 -2 2 48 + 3949 264 1 Au 4 6 1 0 1 F pz 6.893 0 -2 2 49 + 3950 264 1 Au 5 6 1 1 1 F px 6.893 0 -2 2 50 + 3951 264 1 Au 6 5 2 -2 1 F dxy 6.237 0 -2 2 51 + 3952 264 1 Au 7 5 2 -1 1 F dyz 6.237 0 -2 2 52 + 3953 264 1 Au 8 5 2 0 1 F dz2 6.237 0 -2 2 53 + 3954 264 1 Au 9 5 2 1 1 F dxz 6.237 0 -2 2 54 + 3955 264 1 Au 10 5 2 2 1 F dx2-y2 6.237 0 -2 2 55 + 3956 264 1 Au 11 5 2 -2 2 F dxy 2.353 0 -2 2 56 + 3957 264 1 Au 12 5 2 -1 2 F dyz 2.353 0 -2 2 57 + 3958 264 1 Au 13 5 2 0 2 F dz2 2.353 0 -2 2 58 + 3959 264 1 Au 14 5 2 1 2 F dxz 2.353 0 -2 2 59 + 3960 264 1 Au 15 5 2 2 2 F dx2-y2 2.353 0 -2 2 60 + 3961 265 1 Au 1 6 0 0 1 F s 6.557 1 -2 2 1 + 3962 265 1 Au 2 6 0 0 2 F s 4.181 1 -2 2 2 + 3963 265 1 Au 3 6 1 -1 1 F py 6.893 1 -2 2 3 + 3964 265 1 Au 4 6 1 0 1 F pz 6.893 1 -2 2 4 + 3965 265 1 Au 5 6 1 1 1 F px 6.893 1 -2 2 5 + 3966 265 1 Au 6 5 2 -2 1 F dxy 6.237 1 -2 2 6 + 3967 265 1 Au 7 5 2 -1 1 F dyz 6.237 1 -2 2 7 + 3968 265 1 Au 8 5 2 0 1 F dz2 6.237 1 -2 2 8 + 3969 265 1 Au 9 5 2 1 1 F dxz 6.237 1 -2 2 9 + 3970 265 1 Au 10 5 2 2 1 F dx2-y2 6.237 1 -2 2 10 + 3971 265 1 Au 11 5 2 -2 2 F dxy 2.353 1 -2 2 11 + 3972 265 1 Au 12 5 2 -1 2 F dyz 2.353 1 -2 2 12 + 3973 265 1 Au 13 5 2 0 2 F dz2 2.353 1 -2 2 13 + 3974 265 1 Au 14 5 2 1 2 F dxz 2.353 1 -2 2 14 + 3975 265 1 Au 15 5 2 2 2 F dx2-y2 2.353 1 -2 2 15 + 3976 266 1 Au 1 6 0 0 1 F s 6.557 1 -2 2 16 + 3977 266 1 Au 2 6 0 0 2 F s 4.181 1 -2 2 17 + 3978 266 1 Au 3 6 1 -1 1 F py 6.893 1 -2 2 18 + 3979 266 1 Au 4 6 1 0 1 F pz 6.893 1 -2 2 19 + 3980 266 1 Au 5 6 1 1 1 F px 6.893 1 -2 2 20 + 3981 266 1 Au 6 5 2 -2 1 F dxy 6.237 1 -2 2 21 + 3982 266 1 Au 7 5 2 -1 1 F dyz 6.237 1 -2 2 22 + 3983 266 1 Au 8 5 2 0 1 F dz2 6.237 1 -2 2 23 + 3984 266 1 Au 9 5 2 1 1 F dxz 6.237 1 -2 2 24 + 3985 266 1 Au 10 5 2 2 1 F dx2-y2 6.237 1 -2 2 25 + 3986 266 1 Au 11 5 2 -2 2 F dxy 2.353 1 -2 2 26 + 3987 266 1 Au 12 5 2 -1 2 F dyz 2.353 1 -2 2 27 + 3988 266 1 Au 13 5 2 0 2 F dz2 2.353 1 -2 2 28 + 3989 266 1 Au 14 5 2 1 2 F dxz 2.353 1 -2 2 29 + 3990 266 1 Au 15 5 2 2 2 F dx2-y2 2.353 1 -2 2 30 + 3991 267 1 Au 1 6 0 0 1 F s 6.557 1 -2 2 31 + 3992 267 1 Au 2 6 0 0 2 F s 4.181 1 -2 2 32 + 3993 267 1 Au 3 6 1 -1 1 F py 6.893 1 -2 2 33 + 3994 267 1 Au 4 6 1 0 1 F pz 6.893 1 -2 2 34 + 3995 267 1 Au 5 6 1 1 1 F px 6.893 1 -2 2 35 + 3996 267 1 Au 6 5 2 -2 1 F dxy 6.237 1 -2 2 36 + 3997 267 1 Au 7 5 2 -1 1 F dyz 6.237 1 -2 2 37 + 3998 267 1 Au 8 5 2 0 1 F dz2 6.237 1 -2 2 38 + 3999 267 1 Au 9 5 2 1 1 F dxz 6.237 1 -2 2 39 + 4000 267 1 Au 10 5 2 2 1 F dx2-y2 6.237 1 -2 2 40 + 4001 267 1 Au 11 5 2 -2 2 F dxy 2.353 1 -2 2 41 + 4002 267 1 Au 12 5 2 -1 2 F dyz 2.353 1 -2 2 42 + 4003 267 1 Au 13 5 2 0 2 F dz2 2.353 1 -2 2 43 + 4004 267 1 Au 14 5 2 1 2 F dxz 2.353 1 -2 2 44 + 4005 267 1 Au 15 5 2 2 2 F dx2-y2 2.353 1 -2 2 45 + 4006 268 1 Au 1 6 0 0 1 F s 6.557 1 -2 2 46 + 4007 268 1 Au 2 6 0 0 2 F s 4.181 1 -2 2 47 + 4008 268 1 Au 3 6 1 -1 1 F py 6.893 1 -2 2 48 + 4009 268 1 Au 4 6 1 0 1 F pz 6.893 1 -2 2 49 + 4010 268 1 Au 5 6 1 1 1 F px 6.893 1 -2 2 50 + 4011 268 1 Au 6 5 2 -2 1 F dxy 6.237 1 -2 2 51 + 4012 268 1 Au 7 5 2 -1 1 F dyz 6.237 1 -2 2 52 + 4013 268 1 Au 8 5 2 0 1 F dz2 6.237 1 -2 2 53 + 4014 268 1 Au 9 5 2 1 1 F dxz 6.237 1 -2 2 54 + 4015 268 1 Au 10 5 2 2 1 F dx2-y2 6.237 1 -2 2 55 + 4016 268 1 Au 11 5 2 -2 2 F dxy 2.353 1 -2 2 56 + 4017 268 1 Au 12 5 2 -1 2 F dyz 2.353 1 -2 2 57 + 4018 268 1 Au 13 5 2 0 2 F dz2 2.353 1 -2 2 58 + 4019 268 1 Au 14 5 2 1 2 F dxz 2.353 1 -2 2 59 + 4020 268 1 Au 15 5 2 2 2 F dx2-y2 2.353 1 -2 2 60 + 4021 269 1 Au 1 6 0 0 1 F s 6.557 2 -2 2 1 + 4022 269 1 Au 2 6 0 0 2 F s 4.181 2 -2 2 2 + 4023 269 1 Au 3 6 1 -1 1 F py 6.893 2 -2 2 3 + 4024 269 1 Au 4 6 1 0 1 F pz 6.893 2 -2 2 4 + 4025 269 1 Au 5 6 1 1 1 F px 6.893 2 -2 2 5 + 4026 269 1 Au 6 5 2 -2 1 F dxy 6.237 2 -2 2 6 + 4027 269 1 Au 7 5 2 -1 1 F dyz 6.237 2 -2 2 7 + 4028 269 1 Au 8 5 2 0 1 F dz2 6.237 2 -2 2 8 + 4029 269 1 Au 9 5 2 1 1 F dxz 6.237 2 -2 2 9 + 4030 269 1 Au 10 5 2 2 1 F dx2-y2 6.237 2 -2 2 10 + 4031 269 1 Au 11 5 2 -2 2 F dxy 2.353 2 -2 2 11 + 4032 269 1 Au 12 5 2 -1 2 F dyz 2.353 2 -2 2 12 + 4033 269 1 Au 13 5 2 0 2 F dz2 2.353 2 -2 2 13 + 4034 269 1 Au 14 5 2 1 2 F dxz 2.353 2 -2 2 14 + 4035 269 1 Au 15 5 2 2 2 F dx2-y2 2.353 2 -2 2 15 + 4036 270 1 Au 1 6 0 0 1 F s 6.557 2 -2 2 16 + 4037 270 1 Au 2 6 0 0 2 F s 4.181 2 -2 2 17 + 4038 270 1 Au 3 6 1 -1 1 F py 6.893 2 -2 2 18 + 4039 270 1 Au 4 6 1 0 1 F pz 6.893 2 -2 2 19 + 4040 270 1 Au 5 6 1 1 1 F px 6.893 2 -2 2 20 + 4041 270 1 Au 6 5 2 -2 1 F dxy 6.237 2 -2 2 21 + 4042 270 1 Au 7 5 2 -1 1 F dyz 6.237 2 -2 2 22 + 4043 270 1 Au 8 5 2 0 1 F dz2 6.237 2 -2 2 23 + 4044 270 1 Au 9 5 2 1 1 F dxz 6.237 2 -2 2 24 + 4045 270 1 Au 10 5 2 2 1 F dx2-y2 6.237 2 -2 2 25 + 4046 270 1 Au 11 5 2 -2 2 F dxy 2.353 2 -2 2 26 + 4047 270 1 Au 12 5 2 -1 2 F dyz 2.353 2 -2 2 27 + 4048 270 1 Au 13 5 2 0 2 F dz2 2.353 2 -2 2 28 + 4049 270 1 Au 14 5 2 1 2 F dxz 2.353 2 -2 2 29 + 4050 270 1 Au 15 5 2 2 2 F dx2-y2 2.353 2 -2 2 30 + 4051 271 1 Au 1 6 0 0 1 F s 6.557 2 -2 2 31 + 4052 271 1 Au 2 6 0 0 2 F s 4.181 2 -2 2 32 + 4053 271 1 Au 3 6 1 -1 1 F py 6.893 2 -2 2 33 + 4054 271 1 Au 4 6 1 0 1 F pz 6.893 2 -2 2 34 + 4055 271 1 Au 5 6 1 1 1 F px 6.893 2 -2 2 35 + 4056 271 1 Au 6 5 2 -2 1 F dxy 6.237 2 -2 2 36 + 4057 271 1 Au 7 5 2 -1 1 F dyz 6.237 2 -2 2 37 + 4058 271 1 Au 8 5 2 0 1 F dz2 6.237 2 -2 2 38 + 4059 271 1 Au 9 5 2 1 1 F dxz 6.237 2 -2 2 39 + 4060 271 1 Au 10 5 2 2 1 F dx2-y2 6.237 2 -2 2 40 + 4061 271 1 Au 11 5 2 -2 2 F dxy 2.353 2 -2 2 41 + 4062 271 1 Au 12 5 2 -1 2 F dyz 2.353 2 -2 2 42 + 4063 271 1 Au 13 5 2 0 2 F dz2 2.353 2 -2 2 43 + 4064 271 1 Au 14 5 2 1 2 F dxz 2.353 2 -2 2 44 + 4065 271 1 Au 15 5 2 2 2 F dx2-y2 2.353 2 -2 2 45 + 4066 272 1 Au 1 6 0 0 1 F s 6.557 2 -2 2 46 + 4067 272 1 Au 2 6 0 0 2 F s 4.181 2 -2 2 47 + 4068 272 1 Au 3 6 1 -1 1 F py 6.893 2 -2 2 48 + 4069 272 1 Au 4 6 1 0 1 F pz 6.893 2 -2 2 49 + 4070 272 1 Au 5 6 1 1 1 F px 6.893 2 -2 2 50 + 4071 272 1 Au 6 5 2 -2 1 F dxy 6.237 2 -2 2 51 + 4072 272 1 Au 7 5 2 -1 1 F dyz 6.237 2 -2 2 52 + 4073 272 1 Au 8 5 2 0 1 F dz2 6.237 2 -2 2 53 + 4074 272 1 Au 9 5 2 1 1 F dxz 6.237 2 -2 2 54 + 4075 272 1 Au 10 5 2 2 1 F dx2-y2 6.237 2 -2 2 55 + 4076 272 1 Au 11 5 2 -2 2 F dxy 2.353 2 -2 2 56 + 4077 272 1 Au 12 5 2 -1 2 F dyz 2.353 2 -2 2 57 + 4078 272 1 Au 13 5 2 0 2 F dz2 2.353 2 -2 2 58 + 4079 272 1 Au 14 5 2 1 2 F dxz 2.353 2 -2 2 59 + 4080 272 1 Au 15 5 2 2 2 F dx2-y2 2.353 2 -2 2 60 + 4081 273 1 Au 1 6 0 0 1 F s 6.557 -2 -2 2 1 + 4082 273 1 Au 2 6 0 0 2 F s 4.181 -2 -2 2 2 + 4083 273 1 Au 3 6 1 -1 1 F py 6.893 -2 -2 2 3 + 4084 273 1 Au 4 6 1 0 1 F pz 6.893 -2 -2 2 4 + 4085 273 1 Au 5 6 1 1 1 F px 6.893 -2 -2 2 5 + 4086 273 1 Au 6 5 2 -2 1 F dxy 6.237 -2 -2 2 6 + 4087 273 1 Au 7 5 2 -1 1 F dyz 6.237 -2 -2 2 7 + 4088 273 1 Au 8 5 2 0 1 F dz2 6.237 -2 -2 2 8 + 4089 273 1 Au 9 5 2 1 1 F dxz 6.237 -2 -2 2 9 + 4090 273 1 Au 10 5 2 2 1 F dx2-y2 6.237 -2 -2 2 10 + 4091 273 1 Au 11 5 2 -2 2 F dxy 2.353 -2 -2 2 11 + 4092 273 1 Au 12 5 2 -1 2 F dyz 2.353 -2 -2 2 12 + 4093 273 1 Au 13 5 2 0 2 F dz2 2.353 -2 -2 2 13 + 4094 273 1 Au 14 5 2 1 2 F dxz 2.353 -2 -2 2 14 + 4095 273 1 Au 15 5 2 2 2 F dx2-y2 2.353 -2 -2 2 15 + 4096 274 1 Au 1 6 0 0 1 F s 6.557 -2 -2 2 16 + 4097 274 1 Au 2 6 0 0 2 F s 4.181 -2 -2 2 17 + 4098 274 1 Au 3 6 1 -1 1 F py 6.893 -2 -2 2 18 + 4099 274 1 Au 4 6 1 0 1 F pz 6.893 -2 -2 2 19 + 4100 274 1 Au 5 6 1 1 1 F px 6.893 -2 -2 2 20 + 4101 274 1 Au 6 5 2 -2 1 F dxy 6.237 -2 -2 2 21 + 4102 274 1 Au 7 5 2 -1 1 F dyz 6.237 -2 -2 2 22 + 4103 274 1 Au 8 5 2 0 1 F dz2 6.237 -2 -2 2 23 + 4104 274 1 Au 9 5 2 1 1 F dxz 6.237 -2 -2 2 24 + 4105 274 1 Au 10 5 2 2 1 F dx2-y2 6.237 -2 -2 2 25 + 4106 274 1 Au 11 5 2 -2 2 F dxy 2.353 -2 -2 2 26 + 4107 274 1 Au 12 5 2 -1 2 F dyz 2.353 -2 -2 2 27 + 4108 274 1 Au 13 5 2 0 2 F dz2 2.353 -2 -2 2 28 + 4109 274 1 Au 14 5 2 1 2 F dxz 2.353 -2 -2 2 29 + 4110 274 1 Au 15 5 2 2 2 F dx2-y2 2.353 -2 -2 2 30 + 4111 275 1 Au 1 6 0 0 1 F s 6.557 -2 -2 2 31 + 4112 275 1 Au 2 6 0 0 2 F s 4.181 -2 -2 2 32 + 4113 275 1 Au 3 6 1 -1 1 F py 6.893 -2 -2 2 33 + 4114 275 1 Au 4 6 1 0 1 F pz 6.893 -2 -2 2 34 + 4115 275 1 Au 5 6 1 1 1 F px 6.893 -2 -2 2 35 + 4116 275 1 Au 6 5 2 -2 1 F dxy 6.237 -2 -2 2 36 + 4117 275 1 Au 7 5 2 -1 1 F dyz 6.237 -2 -2 2 37 + 4118 275 1 Au 8 5 2 0 1 F dz2 6.237 -2 -2 2 38 + 4119 275 1 Au 9 5 2 1 1 F dxz 6.237 -2 -2 2 39 + 4120 275 1 Au 10 5 2 2 1 F dx2-y2 6.237 -2 -2 2 40 + 4121 275 1 Au 11 5 2 -2 2 F dxy 2.353 -2 -2 2 41 + 4122 275 1 Au 12 5 2 -1 2 F dyz 2.353 -2 -2 2 42 + 4123 275 1 Au 13 5 2 0 2 F dz2 2.353 -2 -2 2 43 + 4124 275 1 Au 14 5 2 1 2 F dxz 2.353 -2 -2 2 44 + 4125 275 1 Au 15 5 2 2 2 F dx2-y2 2.353 -2 -2 2 45 + 4126 276 1 Au 1 6 0 0 1 F s 6.557 -2 -2 2 46 + 4127 276 1 Au 2 6 0 0 2 F s 4.181 -2 -2 2 47 + 4128 276 1 Au 3 6 1 -1 1 F py 6.893 -2 -2 2 48 + 4129 276 1 Au 4 6 1 0 1 F pz 6.893 -2 -2 2 49 + 4130 276 1 Au 5 6 1 1 1 F px 6.893 -2 -2 2 50 + 4131 276 1 Au 6 5 2 -2 1 F dxy 6.237 -2 -2 2 51 + 4132 276 1 Au 7 5 2 -1 1 F dyz 6.237 -2 -2 2 52 + 4133 276 1 Au 8 5 2 0 1 F dz2 6.237 -2 -2 2 53 + 4134 276 1 Au 9 5 2 1 1 F dxz 6.237 -2 -2 2 54 + 4135 276 1 Au 10 5 2 2 1 F dx2-y2 6.237 -2 -2 2 55 + 4136 276 1 Au 11 5 2 -2 2 F dxy 2.353 -2 -2 2 56 + 4137 276 1 Au 12 5 2 -1 2 F dyz 2.353 -2 -2 2 57 + 4138 276 1 Au 13 5 2 0 2 F dz2 2.353 -2 -2 2 58 + 4139 276 1 Au 14 5 2 1 2 F dxz 2.353 -2 -2 2 59 + 4140 276 1 Au 15 5 2 2 2 F dx2-y2 2.353 -2 -2 2 60 + 4141 277 1 Au 1 6 0 0 1 F s 6.557 -1 -2 2 1 + 4142 277 1 Au 2 6 0 0 2 F s 4.181 -1 -2 2 2 + 4143 277 1 Au 3 6 1 -1 1 F py 6.893 -1 -2 2 3 + 4144 277 1 Au 4 6 1 0 1 F pz 6.893 -1 -2 2 4 + 4145 277 1 Au 5 6 1 1 1 F px 6.893 -1 -2 2 5 + 4146 277 1 Au 6 5 2 -2 1 F dxy 6.237 -1 -2 2 6 + 4147 277 1 Au 7 5 2 -1 1 F dyz 6.237 -1 -2 2 7 + 4148 277 1 Au 8 5 2 0 1 F dz2 6.237 -1 -2 2 8 + 4149 277 1 Au 9 5 2 1 1 F dxz 6.237 -1 -2 2 9 + 4150 277 1 Au 10 5 2 2 1 F dx2-y2 6.237 -1 -2 2 10 + 4151 277 1 Au 11 5 2 -2 2 F dxy 2.353 -1 -2 2 11 + 4152 277 1 Au 12 5 2 -1 2 F dyz 2.353 -1 -2 2 12 + 4153 277 1 Au 13 5 2 0 2 F dz2 2.353 -1 -2 2 13 + 4154 277 1 Au 14 5 2 1 2 F dxz 2.353 -1 -2 2 14 + 4155 277 1 Au 15 5 2 2 2 F dx2-y2 2.353 -1 -2 2 15 + 4156 278 1 Au 1 6 0 0 1 F s 6.557 -1 -2 2 16 + 4157 278 1 Au 2 6 0 0 2 F s 4.181 -1 -2 2 17 + 4158 278 1 Au 3 6 1 -1 1 F py 6.893 -1 -2 2 18 + 4159 278 1 Au 4 6 1 0 1 F pz 6.893 -1 -2 2 19 + 4160 278 1 Au 5 6 1 1 1 F px 6.893 -1 -2 2 20 + 4161 278 1 Au 6 5 2 -2 1 F dxy 6.237 -1 -2 2 21 + 4162 278 1 Au 7 5 2 -1 1 F dyz 6.237 -1 -2 2 22 + 4163 278 1 Au 8 5 2 0 1 F dz2 6.237 -1 -2 2 23 + 4164 278 1 Au 9 5 2 1 1 F dxz 6.237 -1 -2 2 24 + 4165 278 1 Au 10 5 2 2 1 F dx2-y2 6.237 -1 -2 2 25 + 4166 278 1 Au 11 5 2 -2 2 F dxy 2.353 -1 -2 2 26 + 4167 278 1 Au 12 5 2 -1 2 F dyz 2.353 -1 -2 2 27 + 4168 278 1 Au 13 5 2 0 2 F dz2 2.353 -1 -2 2 28 + 4169 278 1 Au 14 5 2 1 2 F dxz 2.353 -1 -2 2 29 + 4170 278 1 Au 15 5 2 2 2 F dx2-y2 2.353 -1 -2 2 30 + 4171 279 1 Au 1 6 0 0 1 F s 6.557 -1 -2 2 31 + 4172 279 1 Au 2 6 0 0 2 F s 4.181 -1 -2 2 32 + 4173 279 1 Au 3 6 1 -1 1 F py 6.893 -1 -2 2 33 + 4174 279 1 Au 4 6 1 0 1 F pz 6.893 -1 -2 2 34 + 4175 279 1 Au 5 6 1 1 1 F px 6.893 -1 -2 2 35 + 4176 279 1 Au 6 5 2 -2 1 F dxy 6.237 -1 -2 2 36 + 4177 279 1 Au 7 5 2 -1 1 F dyz 6.237 -1 -2 2 37 + 4178 279 1 Au 8 5 2 0 1 F dz2 6.237 -1 -2 2 38 + 4179 279 1 Au 9 5 2 1 1 F dxz 6.237 -1 -2 2 39 + 4180 279 1 Au 10 5 2 2 1 F dx2-y2 6.237 -1 -2 2 40 + 4181 279 1 Au 11 5 2 -2 2 F dxy 2.353 -1 -2 2 41 + 4182 279 1 Au 12 5 2 -1 2 F dyz 2.353 -1 -2 2 42 + 4183 279 1 Au 13 5 2 0 2 F dz2 2.353 -1 -2 2 43 + 4184 279 1 Au 14 5 2 1 2 F dxz 2.353 -1 -2 2 44 + 4185 279 1 Au 15 5 2 2 2 F dx2-y2 2.353 -1 -2 2 45 + 4186 280 1 Au 1 6 0 0 1 F s 6.557 -1 -2 2 46 + 4187 280 1 Au 2 6 0 0 2 F s 4.181 -1 -2 2 47 + 4188 280 1 Au 3 6 1 -1 1 F py 6.893 -1 -2 2 48 + 4189 280 1 Au 4 6 1 0 1 F pz 6.893 -1 -2 2 49 + 4190 280 1 Au 5 6 1 1 1 F px 6.893 -1 -2 2 50 + 4191 280 1 Au 6 5 2 -2 1 F dxy 6.237 -1 -2 2 51 + 4192 280 1 Au 7 5 2 -1 1 F dyz 6.237 -1 -2 2 52 + 4193 280 1 Au 8 5 2 0 1 F dz2 6.237 -1 -2 2 53 + 4194 280 1 Au 9 5 2 1 1 F dxz 6.237 -1 -2 2 54 + 4195 280 1 Au 10 5 2 2 1 F dx2-y2 6.237 -1 -2 2 55 + 4196 280 1 Au 11 5 2 -2 2 F dxy 2.353 -1 -2 2 56 + 4197 280 1 Au 12 5 2 -1 2 F dyz 2.353 -1 -2 2 57 + 4198 280 1 Au 13 5 2 0 2 F dz2 2.353 -1 -2 2 58 + 4199 280 1 Au 14 5 2 1 2 F dxz 2.353 -1 -2 2 59 + 4200 280 1 Au 15 5 2 2 2 F dx2-y2 2.353 -1 -2 2 60 + 4201 281 1 Au 1 6 0 0 1 F s 6.557 0 -1 2 1 + 4202 281 1 Au 2 6 0 0 2 F s 4.181 0 -1 2 2 + 4203 281 1 Au 3 6 1 -1 1 F py 6.893 0 -1 2 3 + 4204 281 1 Au 4 6 1 0 1 F pz 6.893 0 -1 2 4 + 4205 281 1 Au 5 6 1 1 1 F px 6.893 0 -1 2 5 + 4206 281 1 Au 6 5 2 -2 1 F dxy 6.237 0 -1 2 6 + 4207 281 1 Au 7 5 2 -1 1 F dyz 6.237 0 -1 2 7 + 4208 281 1 Au 8 5 2 0 1 F dz2 6.237 0 -1 2 8 + 4209 281 1 Au 9 5 2 1 1 F dxz 6.237 0 -1 2 9 + 4210 281 1 Au 10 5 2 2 1 F dx2-y2 6.237 0 -1 2 10 + 4211 281 1 Au 11 5 2 -2 2 F dxy 2.353 0 -1 2 11 + 4212 281 1 Au 12 5 2 -1 2 F dyz 2.353 0 -1 2 12 + 4213 281 1 Au 13 5 2 0 2 F dz2 2.353 0 -1 2 13 + 4214 281 1 Au 14 5 2 1 2 F dxz 2.353 0 -1 2 14 + 4215 281 1 Au 15 5 2 2 2 F dx2-y2 2.353 0 -1 2 15 + 4216 282 1 Au 1 6 0 0 1 F s 6.557 0 -1 2 16 + 4217 282 1 Au 2 6 0 0 2 F s 4.181 0 -1 2 17 + 4218 282 1 Au 3 6 1 -1 1 F py 6.893 0 -1 2 18 + 4219 282 1 Au 4 6 1 0 1 F pz 6.893 0 -1 2 19 + 4220 282 1 Au 5 6 1 1 1 F px 6.893 0 -1 2 20 + 4221 282 1 Au 6 5 2 -2 1 F dxy 6.237 0 -1 2 21 + 4222 282 1 Au 7 5 2 -1 1 F dyz 6.237 0 -1 2 22 + 4223 282 1 Au 8 5 2 0 1 F dz2 6.237 0 -1 2 23 + 4224 282 1 Au 9 5 2 1 1 F dxz 6.237 0 -1 2 24 + 4225 282 1 Au 10 5 2 2 1 F dx2-y2 6.237 0 -1 2 25 + 4226 282 1 Au 11 5 2 -2 2 F dxy 2.353 0 -1 2 26 + 4227 282 1 Au 12 5 2 -1 2 F dyz 2.353 0 -1 2 27 + 4228 282 1 Au 13 5 2 0 2 F dz2 2.353 0 -1 2 28 + 4229 282 1 Au 14 5 2 1 2 F dxz 2.353 0 -1 2 29 + 4230 282 1 Au 15 5 2 2 2 F dx2-y2 2.353 0 -1 2 30 + 4231 283 1 Au 1 6 0 0 1 F s 6.557 0 -1 2 31 + 4232 283 1 Au 2 6 0 0 2 F s 4.181 0 -1 2 32 + 4233 283 1 Au 3 6 1 -1 1 F py 6.893 0 -1 2 33 + 4234 283 1 Au 4 6 1 0 1 F pz 6.893 0 -1 2 34 + 4235 283 1 Au 5 6 1 1 1 F px 6.893 0 -1 2 35 + 4236 283 1 Au 6 5 2 -2 1 F dxy 6.237 0 -1 2 36 + 4237 283 1 Au 7 5 2 -1 1 F dyz 6.237 0 -1 2 37 + 4238 283 1 Au 8 5 2 0 1 F dz2 6.237 0 -1 2 38 + 4239 283 1 Au 9 5 2 1 1 F dxz 6.237 0 -1 2 39 + 4240 283 1 Au 10 5 2 2 1 F dx2-y2 6.237 0 -1 2 40 + 4241 283 1 Au 11 5 2 -2 2 F dxy 2.353 0 -1 2 41 + 4242 283 1 Au 12 5 2 -1 2 F dyz 2.353 0 -1 2 42 + 4243 283 1 Au 13 5 2 0 2 F dz2 2.353 0 -1 2 43 + 4244 283 1 Au 14 5 2 1 2 F dxz 2.353 0 -1 2 44 + 4245 283 1 Au 15 5 2 2 2 F dx2-y2 2.353 0 -1 2 45 + 4246 284 1 Au 1 6 0 0 1 F s 6.557 0 -1 2 46 + 4247 284 1 Au 2 6 0 0 2 F s 4.181 0 -1 2 47 + 4248 284 1 Au 3 6 1 -1 1 F py 6.893 0 -1 2 48 + 4249 284 1 Au 4 6 1 0 1 F pz 6.893 0 -1 2 49 + 4250 284 1 Au 5 6 1 1 1 F px 6.893 0 -1 2 50 + 4251 284 1 Au 6 5 2 -2 1 F dxy 6.237 0 -1 2 51 + 4252 284 1 Au 7 5 2 -1 1 F dyz 6.237 0 -1 2 52 + 4253 284 1 Au 8 5 2 0 1 F dz2 6.237 0 -1 2 53 + 4254 284 1 Au 9 5 2 1 1 F dxz 6.237 0 -1 2 54 + 4255 284 1 Au 10 5 2 2 1 F dx2-y2 6.237 0 -1 2 55 + 4256 284 1 Au 11 5 2 -2 2 F dxy 2.353 0 -1 2 56 + 4257 284 1 Au 12 5 2 -1 2 F dyz 2.353 0 -1 2 57 + 4258 284 1 Au 13 5 2 0 2 F dz2 2.353 0 -1 2 58 + 4259 284 1 Au 14 5 2 1 2 F dxz 2.353 0 -1 2 59 + 4260 284 1 Au 15 5 2 2 2 F dx2-y2 2.353 0 -1 2 60 + 4261 285 1 Au 1 6 0 0 1 F s 6.557 1 -1 2 1 + 4262 285 1 Au 2 6 0 0 2 F s 4.181 1 -1 2 2 + 4263 285 1 Au 3 6 1 -1 1 F py 6.893 1 -1 2 3 + 4264 285 1 Au 4 6 1 0 1 F pz 6.893 1 -1 2 4 + 4265 285 1 Au 5 6 1 1 1 F px 6.893 1 -1 2 5 + 4266 285 1 Au 6 5 2 -2 1 F dxy 6.237 1 -1 2 6 + 4267 285 1 Au 7 5 2 -1 1 F dyz 6.237 1 -1 2 7 + 4268 285 1 Au 8 5 2 0 1 F dz2 6.237 1 -1 2 8 + 4269 285 1 Au 9 5 2 1 1 F dxz 6.237 1 -1 2 9 + 4270 285 1 Au 10 5 2 2 1 F dx2-y2 6.237 1 -1 2 10 + 4271 285 1 Au 11 5 2 -2 2 F dxy 2.353 1 -1 2 11 + 4272 285 1 Au 12 5 2 -1 2 F dyz 2.353 1 -1 2 12 + 4273 285 1 Au 13 5 2 0 2 F dz2 2.353 1 -1 2 13 + 4274 285 1 Au 14 5 2 1 2 F dxz 2.353 1 -1 2 14 + 4275 285 1 Au 15 5 2 2 2 F dx2-y2 2.353 1 -1 2 15 + 4276 286 1 Au 1 6 0 0 1 F s 6.557 1 -1 2 16 + 4277 286 1 Au 2 6 0 0 2 F s 4.181 1 -1 2 17 + 4278 286 1 Au 3 6 1 -1 1 F py 6.893 1 -1 2 18 + 4279 286 1 Au 4 6 1 0 1 F pz 6.893 1 -1 2 19 + 4280 286 1 Au 5 6 1 1 1 F px 6.893 1 -1 2 20 + 4281 286 1 Au 6 5 2 -2 1 F dxy 6.237 1 -1 2 21 + 4282 286 1 Au 7 5 2 -1 1 F dyz 6.237 1 -1 2 22 + 4283 286 1 Au 8 5 2 0 1 F dz2 6.237 1 -1 2 23 + 4284 286 1 Au 9 5 2 1 1 F dxz 6.237 1 -1 2 24 + 4285 286 1 Au 10 5 2 2 1 F dx2-y2 6.237 1 -1 2 25 + 4286 286 1 Au 11 5 2 -2 2 F dxy 2.353 1 -1 2 26 + 4287 286 1 Au 12 5 2 -1 2 F dyz 2.353 1 -1 2 27 + 4288 286 1 Au 13 5 2 0 2 F dz2 2.353 1 -1 2 28 + 4289 286 1 Au 14 5 2 1 2 F dxz 2.353 1 -1 2 29 + 4290 286 1 Au 15 5 2 2 2 F dx2-y2 2.353 1 -1 2 30 + 4291 287 1 Au 1 6 0 0 1 F s 6.557 1 -1 2 31 + 4292 287 1 Au 2 6 0 0 2 F s 4.181 1 -1 2 32 + 4293 287 1 Au 3 6 1 -1 1 F py 6.893 1 -1 2 33 + 4294 287 1 Au 4 6 1 0 1 F pz 6.893 1 -1 2 34 + 4295 287 1 Au 5 6 1 1 1 F px 6.893 1 -1 2 35 + 4296 287 1 Au 6 5 2 -2 1 F dxy 6.237 1 -1 2 36 + 4297 287 1 Au 7 5 2 -1 1 F dyz 6.237 1 -1 2 37 + 4298 287 1 Au 8 5 2 0 1 F dz2 6.237 1 -1 2 38 + 4299 287 1 Au 9 5 2 1 1 F dxz 6.237 1 -1 2 39 + 4300 287 1 Au 10 5 2 2 1 F dx2-y2 6.237 1 -1 2 40 + 4301 287 1 Au 11 5 2 -2 2 F dxy 2.353 1 -1 2 41 + 4302 287 1 Au 12 5 2 -1 2 F dyz 2.353 1 -1 2 42 + 4303 287 1 Au 13 5 2 0 2 F dz2 2.353 1 -1 2 43 + 4304 287 1 Au 14 5 2 1 2 F dxz 2.353 1 -1 2 44 + 4305 287 1 Au 15 5 2 2 2 F dx2-y2 2.353 1 -1 2 45 + 4306 288 1 Au 1 6 0 0 1 F s 6.557 1 -1 2 46 + 4307 288 1 Au 2 6 0 0 2 F s 4.181 1 -1 2 47 + 4308 288 1 Au 3 6 1 -1 1 F py 6.893 1 -1 2 48 + 4309 288 1 Au 4 6 1 0 1 F pz 6.893 1 -1 2 49 + 4310 288 1 Au 5 6 1 1 1 F px 6.893 1 -1 2 50 + 4311 288 1 Au 6 5 2 -2 1 F dxy 6.237 1 -1 2 51 + 4312 288 1 Au 7 5 2 -1 1 F dyz 6.237 1 -1 2 52 + 4313 288 1 Au 8 5 2 0 1 F dz2 6.237 1 -1 2 53 + 4314 288 1 Au 9 5 2 1 1 F dxz 6.237 1 -1 2 54 + 4315 288 1 Au 10 5 2 2 1 F dx2-y2 6.237 1 -1 2 55 + 4316 288 1 Au 11 5 2 -2 2 F dxy 2.353 1 -1 2 56 + 4317 288 1 Au 12 5 2 -1 2 F dyz 2.353 1 -1 2 57 + 4318 288 1 Au 13 5 2 0 2 F dz2 2.353 1 -1 2 58 + 4319 288 1 Au 14 5 2 1 2 F dxz 2.353 1 -1 2 59 + 4320 288 1 Au 15 5 2 2 2 F dx2-y2 2.353 1 -1 2 60 + 4321 289 1 Au 1 6 0 0 1 F s 6.557 2 -1 2 1 + 4322 289 1 Au 2 6 0 0 2 F s 4.181 2 -1 2 2 + 4323 289 1 Au 3 6 1 -1 1 F py 6.893 2 -1 2 3 + 4324 289 1 Au 4 6 1 0 1 F pz 6.893 2 -1 2 4 + 4325 289 1 Au 5 6 1 1 1 F px 6.893 2 -1 2 5 + 4326 289 1 Au 6 5 2 -2 1 F dxy 6.237 2 -1 2 6 + 4327 289 1 Au 7 5 2 -1 1 F dyz 6.237 2 -1 2 7 + 4328 289 1 Au 8 5 2 0 1 F dz2 6.237 2 -1 2 8 + 4329 289 1 Au 9 5 2 1 1 F dxz 6.237 2 -1 2 9 + 4330 289 1 Au 10 5 2 2 1 F dx2-y2 6.237 2 -1 2 10 + 4331 289 1 Au 11 5 2 -2 2 F dxy 2.353 2 -1 2 11 + 4332 289 1 Au 12 5 2 -1 2 F dyz 2.353 2 -1 2 12 + 4333 289 1 Au 13 5 2 0 2 F dz2 2.353 2 -1 2 13 + 4334 289 1 Au 14 5 2 1 2 F dxz 2.353 2 -1 2 14 + 4335 289 1 Au 15 5 2 2 2 F dx2-y2 2.353 2 -1 2 15 + 4336 290 1 Au 1 6 0 0 1 F s 6.557 2 -1 2 16 + 4337 290 1 Au 2 6 0 0 2 F s 4.181 2 -1 2 17 + 4338 290 1 Au 3 6 1 -1 1 F py 6.893 2 -1 2 18 + 4339 290 1 Au 4 6 1 0 1 F pz 6.893 2 -1 2 19 + 4340 290 1 Au 5 6 1 1 1 F px 6.893 2 -1 2 20 + 4341 290 1 Au 6 5 2 -2 1 F dxy 6.237 2 -1 2 21 + 4342 290 1 Au 7 5 2 -1 1 F dyz 6.237 2 -1 2 22 + 4343 290 1 Au 8 5 2 0 1 F dz2 6.237 2 -1 2 23 + 4344 290 1 Au 9 5 2 1 1 F dxz 6.237 2 -1 2 24 + 4345 290 1 Au 10 5 2 2 1 F dx2-y2 6.237 2 -1 2 25 + 4346 290 1 Au 11 5 2 -2 2 F dxy 2.353 2 -1 2 26 + 4347 290 1 Au 12 5 2 -1 2 F dyz 2.353 2 -1 2 27 + 4348 290 1 Au 13 5 2 0 2 F dz2 2.353 2 -1 2 28 + 4349 290 1 Au 14 5 2 1 2 F dxz 2.353 2 -1 2 29 + 4350 290 1 Au 15 5 2 2 2 F dx2-y2 2.353 2 -1 2 30 + 4351 291 1 Au 1 6 0 0 1 F s 6.557 2 -1 2 31 + 4352 291 1 Au 2 6 0 0 2 F s 4.181 2 -1 2 32 + 4353 291 1 Au 3 6 1 -1 1 F py 6.893 2 -1 2 33 + 4354 291 1 Au 4 6 1 0 1 F pz 6.893 2 -1 2 34 + 4355 291 1 Au 5 6 1 1 1 F px 6.893 2 -1 2 35 + 4356 291 1 Au 6 5 2 -2 1 F dxy 6.237 2 -1 2 36 + 4357 291 1 Au 7 5 2 -1 1 F dyz 6.237 2 -1 2 37 + 4358 291 1 Au 8 5 2 0 1 F dz2 6.237 2 -1 2 38 + 4359 291 1 Au 9 5 2 1 1 F dxz 6.237 2 -1 2 39 + 4360 291 1 Au 10 5 2 2 1 F dx2-y2 6.237 2 -1 2 40 + 4361 291 1 Au 11 5 2 -2 2 F dxy 2.353 2 -1 2 41 + 4362 291 1 Au 12 5 2 -1 2 F dyz 2.353 2 -1 2 42 + 4363 291 1 Au 13 5 2 0 2 F dz2 2.353 2 -1 2 43 + 4364 291 1 Au 14 5 2 1 2 F dxz 2.353 2 -1 2 44 + 4365 291 1 Au 15 5 2 2 2 F dx2-y2 2.353 2 -1 2 45 + 4366 292 1 Au 1 6 0 0 1 F s 6.557 2 -1 2 46 + 4367 292 1 Au 2 6 0 0 2 F s 4.181 2 -1 2 47 + 4368 292 1 Au 3 6 1 -1 1 F py 6.893 2 -1 2 48 + 4369 292 1 Au 4 6 1 0 1 F pz 6.893 2 -1 2 49 + 4370 292 1 Au 5 6 1 1 1 F px 6.893 2 -1 2 50 + 4371 292 1 Au 6 5 2 -2 1 F dxy 6.237 2 -1 2 51 + 4372 292 1 Au 7 5 2 -1 1 F dyz 6.237 2 -1 2 52 + 4373 292 1 Au 8 5 2 0 1 F dz2 6.237 2 -1 2 53 + 4374 292 1 Au 9 5 2 1 1 F dxz 6.237 2 -1 2 54 + 4375 292 1 Au 10 5 2 2 1 F dx2-y2 6.237 2 -1 2 55 + 4376 292 1 Au 11 5 2 -2 2 F dxy 2.353 2 -1 2 56 + 4377 292 1 Au 12 5 2 -1 2 F dyz 2.353 2 -1 2 57 + 4378 292 1 Au 13 5 2 0 2 F dz2 2.353 2 -1 2 58 + 4379 292 1 Au 14 5 2 1 2 F dxz 2.353 2 -1 2 59 + 4380 292 1 Au 15 5 2 2 2 F dx2-y2 2.353 2 -1 2 60 + 4381 293 1 Au 1 6 0 0 1 F s 6.557 -2 -1 2 1 + 4382 293 1 Au 2 6 0 0 2 F s 4.181 -2 -1 2 2 + 4383 293 1 Au 3 6 1 -1 1 F py 6.893 -2 -1 2 3 + 4384 293 1 Au 4 6 1 0 1 F pz 6.893 -2 -1 2 4 + 4385 293 1 Au 5 6 1 1 1 F px 6.893 -2 -1 2 5 + 4386 293 1 Au 6 5 2 -2 1 F dxy 6.237 -2 -1 2 6 + 4387 293 1 Au 7 5 2 -1 1 F dyz 6.237 -2 -1 2 7 + 4388 293 1 Au 8 5 2 0 1 F dz2 6.237 -2 -1 2 8 + 4389 293 1 Au 9 5 2 1 1 F dxz 6.237 -2 -1 2 9 + 4390 293 1 Au 10 5 2 2 1 F dx2-y2 6.237 -2 -1 2 10 + 4391 293 1 Au 11 5 2 -2 2 F dxy 2.353 -2 -1 2 11 + 4392 293 1 Au 12 5 2 -1 2 F dyz 2.353 -2 -1 2 12 + 4393 293 1 Au 13 5 2 0 2 F dz2 2.353 -2 -1 2 13 + 4394 293 1 Au 14 5 2 1 2 F dxz 2.353 -2 -1 2 14 + 4395 293 1 Au 15 5 2 2 2 F dx2-y2 2.353 -2 -1 2 15 + 4396 294 1 Au 1 6 0 0 1 F s 6.557 -2 -1 2 16 + 4397 294 1 Au 2 6 0 0 2 F s 4.181 -2 -1 2 17 + 4398 294 1 Au 3 6 1 -1 1 F py 6.893 -2 -1 2 18 + 4399 294 1 Au 4 6 1 0 1 F pz 6.893 -2 -1 2 19 + 4400 294 1 Au 5 6 1 1 1 F px 6.893 -2 -1 2 20 + 4401 294 1 Au 6 5 2 -2 1 F dxy 6.237 -2 -1 2 21 + 4402 294 1 Au 7 5 2 -1 1 F dyz 6.237 -2 -1 2 22 + 4403 294 1 Au 8 5 2 0 1 F dz2 6.237 -2 -1 2 23 + 4404 294 1 Au 9 5 2 1 1 F dxz 6.237 -2 -1 2 24 + 4405 294 1 Au 10 5 2 2 1 F dx2-y2 6.237 -2 -1 2 25 + 4406 294 1 Au 11 5 2 -2 2 F dxy 2.353 -2 -1 2 26 + 4407 294 1 Au 12 5 2 -1 2 F dyz 2.353 -2 -1 2 27 + 4408 294 1 Au 13 5 2 0 2 F dz2 2.353 -2 -1 2 28 + 4409 294 1 Au 14 5 2 1 2 F dxz 2.353 -2 -1 2 29 + 4410 294 1 Au 15 5 2 2 2 F dx2-y2 2.353 -2 -1 2 30 + 4411 295 1 Au 1 6 0 0 1 F s 6.557 -2 -1 2 31 + 4412 295 1 Au 2 6 0 0 2 F s 4.181 -2 -1 2 32 + 4413 295 1 Au 3 6 1 -1 1 F py 6.893 -2 -1 2 33 + 4414 295 1 Au 4 6 1 0 1 F pz 6.893 -2 -1 2 34 + 4415 295 1 Au 5 6 1 1 1 F px 6.893 -2 -1 2 35 + 4416 295 1 Au 6 5 2 -2 1 F dxy 6.237 -2 -1 2 36 + 4417 295 1 Au 7 5 2 -1 1 F dyz 6.237 -2 -1 2 37 + 4418 295 1 Au 8 5 2 0 1 F dz2 6.237 -2 -1 2 38 + 4419 295 1 Au 9 5 2 1 1 F dxz 6.237 -2 -1 2 39 + 4420 295 1 Au 10 5 2 2 1 F dx2-y2 6.237 -2 -1 2 40 + 4421 295 1 Au 11 5 2 -2 2 F dxy 2.353 -2 -1 2 41 + 4422 295 1 Au 12 5 2 -1 2 F dyz 2.353 -2 -1 2 42 + 4423 295 1 Au 13 5 2 0 2 F dz2 2.353 -2 -1 2 43 + 4424 295 1 Au 14 5 2 1 2 F dxz 2.353 -2 -1 2 44 + 4425 295 1 Au 15 5 2 2 2 F dx2-y2 2.353 -2 -1 2 45 + 4426 296 1 Au 1 6 0 0 1 F s 6.557 -2 -1 2 46 + 4427 296 1 Au 2 6 0 0 2 F s 4.181 -2 -1 2 47 + 4428 296 1 Au 3 6 1 -1 1 F py 6.893 -2 -1 2 48 + 4429 296 1 Au 4 6 1 0 1 F pz 6.893 -2 -1 2 49 + 4430 296 1 Au 5 6 1 1 1 F px 6.893 -2 -1 2 50 + 4431 296 1 Au 6 5 2 -2 1 F dxy 6.237 -2 -1 2 51 + 4432 296 1 Au 7 5 2 -1 1 F dyz 6.237 -2 -1 2 52 + 4433 296 1 Au 8 5 2 0 1 F dz2 6.237 -2 -1 2 53 + 4434 296 1 Au 9 5 2 1 1 F dxz 6.237 -2 -1 2 54 + 4435 296 1 Au 10 5 2 2 1 F dx2-y2 6.237 -2 -1 2 55 + 4436 296 1 Au 11 5 2 -2 2 F dxy 2.353 -2 -1 2 56 + 4437 296 1 Au 12 5 2 -1 2 F dyz 2.353 -2 -1 2 57 + 4438 296 1 Au 13 5 2 0 2 F dz2 2.353 -2 -1 2 58 + 4439 296 1 Au 14 5 2 1 2 F dxz 2.353 -2 -1 2 59 + 4440 296 1 Au 15 5 2 2 2 F dx2-y2 2.353 -2 -1 2 60 + 4441 297 1 Au 1 6 0 0 1 F s 6.557 -1 -1 2 1 + 4442 297 1 Au 2 6 0 0 2 F s 4.181 -1 -1 2 2 + 4443 297 1 Au 3 6 1 -1 1 F py 6.893 -1 -1 2 3 + 4444 297 1 Au 4 6 1 0 1 F pz 6.893 -1 -1 2 4 + 4445 297 1 Au 5 6 1 1 1 F px 6.893 -1 -1 2 5 + 4446 297 1 Au 6 5 2 -2 1 F dxy 6.237 -1 -1 2 6 + 4447 297 1 Au 7 5 2 -1 1 F dyz 6.237 -1 -1 2 7 + 4448 297 1 Au 8 5 2 0 1 F dz2 6.237 -1 -1 2 8 + 4449 297 1 Au 9 5 2 1 1 F dxz 6.237 -1 -1 2 9 + 4450 297 1 Au 10 5 2 2 1 F dx2-y2 6.237 -1 -1 2 10 + 4451 297 1 Au 11 5 2 -2 2 F dxy 2.353 -1 -1 2 11 + 4452 297 1 Au 12 5 2 -1 2 F dyz 2.353 -1 -1 2 12 + 4453 297 1 Au 13 5 2 0 2 F dz2 2.353 -1 -1 2 13 + 4454 297 1 Au 14 5 2 1 2 F dxz 2.353 -1 -1 2 14 + 4455 297 1 Au 15 5 2 2 2 F dx2-y2 2.353 -1 -1 2 15 + 4456 298 1 Au 1 6 0 0 1 F s 6.557 -1 -1 2 16 + 4457 298 1 Au 2 6 0 0 2 F s 4.181 -1 -1 2 17 + 4458 298 1 Au 3 6 1 -1 1 F py 6.893 -1 -1 2 18 + 4459 298 1 Au 4 6 1 0 1 F pz 6.893 -1 -1 2 19 + 4460 298 1 Au 5 6 1 1 1 F px 6.893 -1 -1 2 20 + 4461 298 1 Au 6 5 2 -2 1 F dxy 6.237 -1 -1 2 21 + 4462 298 1 Au 7 5 2 -1 1 F dyz 6.237 -1 -1 2 22 + 4463 298 1 Au 8 5 2 0 1 F dz2 6.237 -1 -1 2 23 + 4464 298 1 Au 9 5 2 1 1 F dxz 6.237 -1 -1 2 24 + 4465 298 1 Au 10 5 2 2 1 F dx2-y2 6.237 -1 -1 2 25 + 4466 298 1 Au 11 5 2 -2 2 F dxy 2.353 -1 -1 2 26 + 4467 298 1 Au 12 5 2 -1 2 F dyz 2.353 -1 -1 2 27 + 4468 298 1 Au 13 5 2 0 2 F dz2 2.353 -1 -1 2 28 + 4469 298 1 Au 14 5 2 1 2 F dxz 2.353 -1 -1 2 29 + 4470 298 1 Au 15 5 2 2 2 F dx2-y2 2.353 -1 -1 2 30 + 4471 299 1 Au 1 6 0 0 1 F s 6.557 -1 -1 2 31 + 4472 299 1 Au 2 6 0 0 2 F s 4.181 -1 -1 2 32 + 4473 299 1 Au 3 6 1 -1 1 F py 6.893 -1 -1 2 33 + 4474 299 1 Au 4 6 1 0 1 F pz 6.893 -1 -1 2 34 + 4475 299 1 Au 5 6 1 1 1 F px 6.893 -1 -1 2 35 + 4476 299 1 Au 6 5 2 -2 1 F dxy 6.237 -1 -1 2 36 + 4477 299 1 Au 7 5 2 -1 1 F dyz 6.237 -1 -1 2 37 + 4478 299 1 Au 8 5 2 0 1 F dz2 6.237 -1 -1 2 38 + 4479 299 1 Au 9 5 2 1 1 F dxz 6.237 -1 -1 2 39 + 4480 299 1 Au 10 5 2 2 1 F dx2-y2 6.237 -1 -1 2 40 + 4481 299 1 Au 11 5 2 -2 2 F dxy 2.353 -1 -1 2 41 + 4482 299 1 Au 12 5 2 -1 2 F dyz 2.353 -1 -1 2 42 + 4483 299 1 Au 13 5 2 0 2 F dz2 2.353 -1 -1 2 43 + 4484 299 1 Au 14 5 2 1 2 F dxz 2.353 -1 -1 2 44 + 4485 299 1 Au 15 5 2 2 2 F dx2-y2 2.353 -1 -1 2 45 + 4486 300 1 Au 1 6 0 0 1 F s 6.557 -1 -1 2 46 + 4487 300 1 Au 2 6 0 0 2 F s 4.181 -1 -1 2 47 + 4488 300 1 Au 3 6 1 -1 1 F py 6.893 -1 -1 2 48 + 4489 300 1 Au 4 6 1 0 1 F pz 6.893 -1 -1 2 49 + 4490 300 1 Au 5 6 1 1 1 F px 6.893 -1 -1 2 50 + 4491 300 1 Au 6 5 2 -2 1 F dxy 6.237 -1 -1 2 51 + 4492 300 1 Au 7 5 2 -1 1 F dyz 6.237 -1 -1 2 52 + 4493 300 1 Au 8 5 2 0 1 F dz2 6.237 -1 -1 2 53 + 4494 300 1 Au 9 5 2 1 1 F dxz 6.237 -1 -1 2 54 + 4495 300 1 Au 10 5 2 2 1 F dx2-y2 6.237 -1 -1 2 55 + 4496 300 1 Au 11 5 2 -2 2 F dxy 2.353 -1 -1 2 56 + 4497 300 1 Au 12 5 2 -1 2 F dyz 2.353 -1 -1 2 57 + 4498 300 1 Au 13 5 2 0 2 F dz2 2.353 -1 -1 2 58 + 4499 300 1 Au 14 5 2 1 2 F dxz 2.353 -1 -1 2 59 + 4500 300 1 Au 15 5 2 2 2 F dx2-y2 2.353 -1 -1 2 60 + 4501 301 1 Au 1 6 0 0 1 F s 6.557 0 0 -2 1 + 4502 301 1 Au 2 6 0 0 2 F s 4.181 0 0 -2 2 + 4503 301 1 Au 3 6 1 -1 1 F py 6.893 0 0 -2 3 + 4504 301 1 Au 4 6 1 0 1 F pz 6.893 0 0 -2 4 + 4505 301 1 Au 5 6 1 1 1 F px 6.893 0 0 -2 5 + 4506 301 1 Au 6 5 2 -2 1 F dxy 6.237 0 0 -2 6 + 4507 301 1 Au 7 5 2 -1 1 F dyz 6.237 0 0 -2 7 + 4508 301 1 Au 8 5 2 0 1 F dz2 6.237 0 0 -2 8 + 4509 301 1 Au 9 5 2 1 1 F dxz 6.237 0 0 -2 9 + 4510 301 1 Au 10 5 2 2 1 F dx2-y2 6.237 0 0 -2 10 + 4511 301 1 Au 11 5 2 -2 2 F dxy 2.353 0 0 -2 11 + 4512 301 1 Au 12 5 2 -1 2 F dyz 2.353 0 0 -2 12 + 4513 301 1 Au 13 5 2 0 2 F dz2 2.353 0 0 -2 13 + 4514 301 1 Au 14 5 2 1 2 F dxz 2.353 0 0 -2 14 + 4515 301 1 Au 15 5 2 2 2 F dx2-y2 2.353 0 0 -2 15 + 4516 302 1 Au 1 6 0 0 1 F s 6.557 0 0 -2 16 + 4517 302 1 Au 2 6 0 0 2 F s 4.181 0 0 -2 17 + 4518 302 1 Au 3 6 1 -1 1 F py 6.893 0 0 -2 18 + 4519 302 1 Au 4 6 1 0 1 F pz 6.893 0 0 -2 19 + 4520 302 1 Au 5 6 1 1 1 F px 6.893 0 0 -2 20 + 4521 302 1 Au 6 5 2 -2 1 F dxy 6.237 0 0 -2 21 + 4522 302 1 Au 7 5 2 -1 1 F dyz 6.237 0 0 -2 22 + 4523 302 1 Au 8 5 2 0 1 F dz2 6.237 0 0 -2 23 + 4524 302 1 Au 9 5 2 1 1 F dxz 6.237 0 0 -2 24 + 4525 302 1 Au 10 5 2 2 1 F dx2-y2 6.237 0 0 -2 25 + 4526 302 1 Au 11 5 2 -2 2 F dxy 2.353 0 0 -2 26 + 4527 302 1 Au 12 5 2 -1 2 F dyz 2.353 0 0 -2 27 + 4528 302 1 Au 13 5 2 0 2 F dz2 2.353 0 0 -2 28 + 4529 302 1 Au 14 5 2 1 2 F dxz 2.353 0 0 -2 29 + 4530 302 1 Au 15 5 2 2 2 F dx2-y2 2.353 0 0 -2 30 + 4531 303 1 Au 1 6 0 0 1 F s 6.557 0 0 -2 31 + 4532 303 1 Au 2 6 0 0 2 F s 4.181 0 0 -2 32 + 4533 303 1 Au 3 6 1 -1 1 F py 6.893 0 0 -2 33 + 4534 303 1 Au 4 6 1 0 1 F pz 6.893 0 0 -2 34 + 4535 303 1 Au 5 6 1 1 1 F px 6.893 0 0 -2 35 + 4536 303 1 Au 6 5 2 -2 1 F dxy 6.237 0 0 -2 36 + 4537 303 1 Au 7 5 2 -1 1 F dyz 6.237 0 0 -2 37 + 4538 303 1 Au 8 5 2 0 1 F dz2 6.237 0 0 -2 38 + 4539 303 1 Au 9 5 2 1 1 F dxz 6.237 0 0 -2 39 + 4540 303 1 Au 10 5 2 2 1 F dx2-y2 6.237 0 0 -2 40 + 4541 303 1 Au 11 5 2 -2 2 F dxy 2.353 0 0 -2 41 + 4542 303 1 Au 12 5 2 -1 2 F dyz 2.353 0 0 -2 42 + 4543 303 1 Au 13 5 2 0 2 F dz2 2.353 0 0 -2 43 + 4544 303 1 Au 14 5 2 1 2 F dxz 2.353 0 0 -2 44 + 4545 303 1 Au 15 5 2 2 2 F dx2-y2 2.353 0 0 -2 45 + 4546 304 1 Au 1 6 0 0 1 F s 6.557 0 0 -2 46 + 4547 304 1 Au 2 6 0 0 2 F s 4.181 0 0 -2 47 + 4548 304 1 Au 3 6 1 -1 1 F py 6.893 0 0 -2 48 + 4549 304 1 Au 4 6 1 0 1 F pz 6.893 0 0 -2 49 + 4550 304 1 Au 5 6 1 1 1 F px 6.893 0 0 -2 50 + 4551 304 1 Au 6 5 2 -2 1 F dxy 6.237 0 0 -2 51 + 4552 304 1 Au 7 5 2 -1 1 F dyz 6.237 0 0 -2 52 + 4553 304 1 Au 8 5 2 0 1 F dz2 6.237 0 0 -2 53 + 4554 304 1 Au 9 5 2 1 1 F dxz 6.237 0 0 -2 54 + 4555 304 1 Au 10 5 2 2 1 F dx2-y2 6.237 0 0 -2 55 + 4556 304 1 Au 11 5 2 -2 2 F dxy 2.353 0 0 -2 56 + 4557 304 1 Au 12 5 2 -1 2 F dyz 2.353 0 0 -2 57 + 4558 304 1 Au 13 5 2 0 2 F dz2 2.353 0 0 -2 58 + 4559 304 1 Au 14 5 2 1 2 F dxz 2.353 0 0 -2 59 + 4560 304 1 Au 15 5 2 2 2 F dx2-y2 2.353 0 0 -2 60 + 4561 305 1 Au 1 6 0 0 1 F s 6.557 1 0 -2 1 + 4562 305 1 Au 2 6 0 0 2 F s 4.181 1 0 -2 2 + 4563 305 1 Au 3 6 1 -1 1 F py 6.893 1 0 -2 3 + 4564 305 1 Au 4 6 1 0 1 F pz 6.893 1 0 -2 4 + 4565 305 1 Au 5 6 1 1 1 F px 6.893 1 0 -2 5 + 4566 305 1 Au 6 5 2 -2 1 F dxy 6.237 1 0 -2 6 + 4567 305 1 Au 7 5 2 -1 1 F dyz 6.237 1 0 -2 7 + 4568 305 1 Au 8 5 2 0 1 F dz2 6.237 1 0 -2 8 + 4569 305 1 Au 9 5 2 1 1 F dxz 6.237 1 0 -2 9 + 4570 305 1 Au 10 5 2 2 1 F dx2-y2 6.237 1 0 -2 10 + 4571 305 1 Au 11 5 2 -2 2 F dxy 2.353 1 0 -2 11 + 4572 305 1 Au 12 5 2 -1 2 F dyz 2.353 1 0 -2 12 + 4573 305 1 Au 13 5 2 0 2 F dz2 2.353 1 0 -2 13 + 4574 305 1 Au 14 5 2 1 2 F dxz 2.353 1 0 -2 14 + 4575 305 1 Au 15 5 2 2 2 F dx2-y2 2.353 1 0 -2 15 + 4576 306 1 Au 1 6 0 0 1 F s 6.557 1 0 -2 16 + 4577 306 1 Au 2 6 0 0 2 F s 4.181 1 0 -2 17 + 4578 306 1 Au 3 6 1 -1 1 F py 6.893 1 0 -2 18 + 4579 306 1 Au 4 6 1 0 1 F pz 6.893 1 0 -2 19 + 4580 306 1 Au 5 6 1 1 1 F px 6.893 1 0 -2 20 + 4581 306 1 Au 6 5 2 -2 1 F dxy 6.237 1 0 -2 21 + 4582 306 1 Au 7 5 2 -1 1 F dyz 6.237 1 0 -2 22 + 4583 306 1 Au 8 5 2 0 1 F dz2 6.237 1 0 -2 23 + 4584 306 1 Au 9 5 2 1 1 F dxz 6.237 1 0 -2 24 + 4585 306 1 Au 10 5 2 2 1 F dx2-y2 6.237 1 0 -2 25 + 4586 306 1 Au 11 5 2 -2 2 F dxy 2.353 1 0 -2 26 + 4587 306 1 Au 12 5 2 -1 2 F dyz 2.353 1 0 -2 27 + 4588 306 1 Au 13 5 2 0 2 F dz2 2.353 1 0 -2 28 + 4589 306 1 Au 14 5 2 1 2 F dxz 2.353 1 0 -2 29 + 4590 306 1 Au 15 5 2 2 2 F dx2-y2 2.353 1 0 -2 30 + 4591 307 1 Au 1 6 0 0 1 F s 6.557 1 0 -2 31 + 4592 307 1 Au 2 6 0 0 2 F s 4.181 1 0 -2 32 + 4593 307 1 Au 3 6 1 -1 1 F py 6.893 1 0 -2 33 + 4594 307 1 Au 4 6 1 0 1 F pz 6.893 1 0 -2 34 + 4595 307 1 Au 5 6 1 1 1 F px 6.893 1 0 -2 35 + 4596 307 1 Au 6 5 2 -2 1 F dxy 6.237 1 0 -2 36 + 4597 307 1 Au 7 5 2 -1 1 F dyz 6.237 1 0 -2 37 + 4598 307 1 Au 8 5 2 0 1 F dz2 6.237 1 0 -2 38 + 4599 307 1 Au 9 5 2 1 1 F dxz 6.237 1 0 -2 39 + 4600 307 1 Au 10 5 2 2 1 F dx2-y2 6.237 1 0 -2 40 + 4601 307 1 Au 11 5 2 -2 2 F dxy 2.353 1 0 -2 41 + 4602 307 1 Au 12 5 2 -1 2 F dyz 2.353 1 0 -2 42 + 4603 307 1 Au 13 5 2 0 2 F dz2 2.353 1 0 -2 43 + 4604 307 1 Au 14 5 2 1 2 F dxz 2.353 1 0 -2 44 + 4605 307 1 Au 15 5 2 2 2 F dx2-y2 2.353 1 0 -2 45 + 4606 308 1 Au 1 6 0 0 1 F s 6.557 1 0 -2 46 + 4607 308 1 Au 2 6 0 0 2 F s 4.181 1 0 -2 47 + 4608 308 1 Au 3 6 1 -1 1 F py 6.893 1 0 -2 48 + 4609 308 1 Au 4 6 1 0 1 F pz 6.893 1 0 -2 49 + 4610 308 1 Au 5 6 1 1 1 F px 6.893 1 0 -2 50 + 4611 308 1 Au 6 5 2 -2 1 F dxy 6.237 1 0 -2 51 + 4612 308 1 Au 7 5 2 -1 1 F dyz 6.237 1 0 -2 52 + 4613 308 1 Au 8 5 2 0 1 F dz2 6.237 1 0 -2 53 + 4614 308 1 Au 9 5 2 1 1 F dxz 6.237 1 0 -2 54 + 4615 308 1 Au 10 5 2 2 1 F dx2-y2 6.237 1 0 -2 55 + 4616 308 1 Au 11 5 2 -2 2 F dxy 2.353 1 0 -2 56 + 4617 308 1 Au 12 5 2 -1 2 F dyz 2.353 1 0 -2 57 + 4618 308 1 Au 13 5 2 0 2 F dz2 2.353 1 0 -2 58 + 4619 308 1 Au 14 5 2 1 2 F dxz 2.353 1 0 -2 59 + 4620 308 1 Au 15 5 2 2 2 F dx2-y2 2.353 1 0 -2 60 + 4621 309 1 Au 1 6 0 0 1 F s 6.557 2 0 -2 1 + 4622 309 1 Au 2 6 0 0 2 F s 4.181 2 0 -2 2 + 4623 309 1 Au 3 6 1 -1 1 F py 6.893 2 0 -2 3 + 4624 309 1 Au 4 6 1 0 1 F pz 6.893 2 0 -2 4 + 4625 309 1 Au 5 6 1 1 1 F px 6.893 2 0 -2 5 + 4626 309 1 Au 6 5 2 -2 1 F dxy 6.237 2 0 -2 6 + 4627 309 1 Au 7 5 2 -1 1 F dyz 6.237 2 0 -2 7 + 4628 309 1 Au 8 5 2 0 1 F dz2 6.237 2 0 -2 8 + 4629 309 1 Au 9 5 2 1 1 F dxz 6.237 2 0 -2 9 + 4630 309 1 Au 10 5 2 2 1 F dx2-y2 6.237 2 0 -2 10 + 4631 309 1 Au 11 5 2 -2 2 F dxy 2.353 2 0 -2 11 + 4632 309 1 Au 12 5 2 -1 2 F dyz 2.353 2 0 -2 12 + 4633 309 1 Au 13 5 2 0 2 F dz2 2.353 2 0 -2 13 + 4634 309 1 Au 14 5 2 1 2 F dxz 2.353 2 0 -2 14 + 4635 309 1 Au 15 5 2 2 2 F dx2-y2 2.353 2 0 -2 15 + 4636 310 1 Au 1 6 0 0 1 F s 6.557 2 0 -2 16 + 4637 310 1 Au 2 6 0 0 2 F s 4.181 2 0 -2 17 + 4638 310 1 Au 3 6 1 -1 1 F py 6.893 2 0 -2 18 + 4639 310 1 Au 4 6 1 0 1 F pz 6.893 2 0 -2 19 + 4640 310 1 Au 5 6 1 1 1 F px 6.893 2 0 -2 20 + 4641 310 1 Au 6 5 2 -2 1 F dxy 6.237 2 0 -2 21 + 4642 310 1 Au 7 5 2 -1 1 F dyz 6.237 2 0 -2 22 + 4643 310 1 Au 8 5 2 0 1 F dz2 6.237 2 0 -2 23 + 4644 310 1 Au 9 5 2 1 1 F dxz 6.237 2 0 -2 24 + 4645 310 1 Au 10 5 2 2 1 F dx2-y2 6.237 2 0 -2 25 + 4646 310 1 Au 11 5 2 -2 2 F dxy 2.353 2 0 -2 26 + 4647 310 1 Au 12 5 2 -1 2 F dyz 2.353 2 0 -2 27 + 4648 310 1 Au 13 5 2 0 2 F dz2 2.353 2 0 -2 28 + 4649 310 1 Au 14 5 2 1 2 F dxz 2.353 2 0 -2 29 + 4650 310 1 Au 15 5 2 2 2 F dx2-y2 2.353 2 0 -2 30 + 4651 311 1 Au 1 6 0 0 1 F s 6.557 2 0 -2 31 + 4652 311 1 Au 2 6 0 0 2 F s 4.181 2 0 -2 32 + 4653 311 1 Au 3 6 1 -1 1 F py 6.893 2 0 -2 33 + 4654 311 1 Au 4 6 1 0 1 F pz 6.893 2 0 -2 34 + 4655 311 1 Au 5 6 1 1 1 F px 6.893 2 0 -2 35 + 4656 311 1 Au 6 5 2 -2 1 F dxy 6.237 2 0 -2 36 + 4657 311 1 Au 7 5 2 -1 1 F dyz 6.237 2 0 -2 37 + 4658 311 1 Au 8 5 2 0 1 F dz2 6.237 2 0 -2 38 + 4659 311 1 Au 9 5 2 1 1 F dxz 6.237 2 0 -2 39 + 4660 311 1 Au 10 5 2 2 1 F dx2-y2 6.237 2 0 -2 40 + 4661 311 1 Au 11 5 2 -2 2 F dxy 2.353 2 0 -2 41 + 4662 311 1 Au 12 5 2 -1 2 F dyz 2.353 2 0 -2 42 + 4663 311 1 Au 13 5 2 0 2 F dz2 2.353 2 0 -2 43 + 4664 311 1 Au 14 5 2 1 2 F dxz 2.353 2 0 -2 44 + 4665 311 1 Au 15 5 2 2 2 F dx2-y2 2.353 2 0 -2 45 + 4666 312 1 Au 1 6 0 0 1 F s 6.557 2 0 -2 46 + 4667 312 1 Au 2 6 0 0 2 F s 4.181 2 0 -2 47 + 4668 312 1 Au 3 6 1 -1 1 F py 6.893 2 0 -2 48 + 4669 312 1 Au 4 6 1 0 1 F pz 6.893 2 0 -2 49 + 4670 312 1 Au 5 6 1 1 1 F px 6.893 2 0 -2 50 + 4671 312 1 Au 6 5 2 -2 1 F dxy 6.237 2 0 -2 51 + 4672 312 1 Au 7 5 2 -1 1 F dyz 6.237 2 0 -2 52 + 4673 312 1 Au 8 5 2 0 1 F dz2 6.237 2 0 -2 53 + 4674 312 1 Au 9 5 2 1 1 F dxz 6.237 2 0 -2 54 + 4675 312 1 Au 10 5 2 2 1 F dx2-y2 6.237 2 0 -2 55 + 4676 312 1 Au 11 5 2 -2 2 F dxy 2.353 2 0 -2 56 + 4677 312 1 Au 12 5 2 -1 2 F dyz 2.353 2 0 -2 57 + 4678 312 1 Au 13 5 2 0 2 F dz2 2.353 2 0 -2 58 + 4679 312 1 Au 14 5 2 1 2 F dxz 2.353 2 0 -2 59 + 4680 312 1 Au 15 5 2 2 2 F dx2-y2 2.353 2 0 -2 60 + 4681 313 1 Au 1 6 0 0 1 F s 6.557 -2 0 -2 1 + 4682 313 1 Au 2 6 0 0 2 F s 4.181 -2 0 -2 2 + 4683 313 1 Au 3 6 1 -1 1 F py 6.893 -2 0 -2 3 + 4684 313 1 Au 4 6 1 0 1 F pz 6.893 -2 0 -2 4 + 4685 313 1 Au 5 6 1 1 1 F px 6.893 -2 0 -2 5 + 4686 313 1 Au 6 5 2 -2 1 F dxy 6.237 -2 0 -2 6 + 4687 313 1 Au 7 5 2 -1 1 F dyz 6.237 -2 0 -2 7 + 4688 313 1 Au 8 5 2 0 1 F dz2 6.237 -2 0 -2 8 + 4689 313 1 Au 9 5 2 1 1 F dxz 6.237 -2 0 -2 9 + 4690 313 1 Au 10 5 2 2 1 F dx2-y2 6.237 -2 0 -2 10 + 4691 313 1 Au 11 5 2 -2 2 F dxy 2.353 -2 0 -2 11 + 4692 313 1 Au 12 5 2 -1 2 F dyz 2.353 -2 0 -2 12 + 4693 313 1 Au 13 5 2 0 2 F dz2 2.353 -2 0 -2 13 + 4694 313 1 Au 14 5 2 1 2 F dxz 2.353 -2 0 -2 14 + 4695 313 1 Au 15 5 2 2 2 F dx2-y2 2.353 -2 0 -2 15 + 4696 314 1 Au 1 6 0 0 1 F s 6.557 -2 0 -2 16 + 4697 314 1 Au 2 6 0 0 2 F s 4.181 -2 0 -2 17 + 4698 314 1 Au 3 6 1 -1 1 F py 6.893 -2 0 -2 18 + 4699 314 1 Au 4 6 1 0 1 F pz 6.893 -2 0 -2 19 + 4700 314 1 Au 5 6 1 1 1 F px 6.893 -2 0 -2 20 + 4701 314 1 Au 6 5 2 -2 1 F dxy 6.237 -2 0 -2 21 + 4702 314 1 Au 7 5 2 -1 1 F dyz 6.237 -2 0 -2 22 + 4703 314 1 Au 8 5 2 0 1 F dz2 6.237 -2 0 -2 23 + 4704 314 1 Au 9 5 2 1 1 F dxz 6.237 -2 0 -2 24 + 4705 314 1 Au 10 5 2 2 1 F dx2-y2 6.237 -2 0 -2 25 + 4706 314 1 Au 11 5 2 -2 2 F dxy 2.353 -2 0 -2 26 + 4707 314 1 Au 12 5 2 -1 2 F dyz 2.353 -2 0 -2 27 + 4708 314 1 Au 13 5 2 0 2 F dz2 2.353 -2 0 -2 28 + 4709 314 1 Au 14 5 2 1 2 F dxz 2.353 -2 0 -2 29 + 4710 314 1 Au 15 5 2 2 2 F dx2-y2 2.353 -2 0 -2 30 + 4711 315 1 Au 1 6 0 0 1 F s 6.557 -2 0 -2 31 + 4712 315 1 Au 2 6 0 0 2 F s 4.181 -2 0 -2 32 + 4713 315 1 Au 3 6 1 -1 1 F py 6.893 -2 0 -2 33 + 4714 315 1 Au 4 6 1 0 1 F pz 6.893 -2 0 -2 34 + 4715 315 1 Au 5 6 1 1 1 F px 6.893 -2 0 -2 35 + 4716 315 1 Au 6 5 2 -2 1 F dxy 6.237 -2 0 -2 36 + 4717 315 1 Au 7 5 2 -1 1 F dyz 6.237 -2 0 -2 37 + 4718 315 1 Au 8 5 2 0 1 F dz2 6.237 -2 0 -2 38 + 4719 315 1 Au 9 5 2 1 1 F dxz 6.237 -2 0 -2 39 + 4720 315 1 Au 10 5 2 2 1 F dx2-y2 6.237 -2 0 -2 40 + 4721 315 1 Au 11 5 2 -2 2 F dxy 2.353 -2 0 -2 41 + 4722 315 1 Au 12 5 2 -1 2 F dyz 2.353 -2 0 -2 42 + 4723 315 1 Au 13 5 2 0 2 F dz2 2.353 -2 0 -2 43 + 4724 315 1 Au 14 5 2 1 2 F dxz 2.353 -2 0 -2 44 + 4725 315 1 Au 15 5 2 2 2 F dx2-y2 2.353 -2 0 -2 45 + 4726 316 1 Au 1 6 0 0 1 F s 6.557 -2 0 -2 46 + 4727 316 1 Au 2 6 0 0 2 F s 4.181 -2 0 -2 47 + 4728 316 1 Au 3 6 1 -1 1 F py 6.893 -2 0 -2 48 + 4729 316 1 Au 4 6 1 0 1 F pz 6.893 -2 0 -2 49 + 4730 316 1 Au 5 6 1 1 1 F px 6.893 -2 0 -2 50 + 4731 316 1 Au 6 5 2 -2 1 F dxy 6.237 -2 0 -2 51 + 4732 316 1 Au 7 5 2 -1 1 F dyz 6.237 -2 0 -2 52 + 4733 316 1 Au 8 5 2 0 1 F dz2 6.237 -2 0 -2 53 + 4734 316 1 Au 9 5 2 1 1 F dxz 6.237 -2 0 -2 54 + 4735 316 1 Au 10 5 2 2 1 F dx2-y2 6.237 -2 0 -2 55 + 4736 316 1 Au 11 5 2 -2 2 F dxy 2.353 -2 0 -2 56 + 4737 316 1 Au 12 5 2 -1 2 F dyz 2.353 -2 0 -2 57 + 4738 316 1 Au 13 5 2 0 2 F dz2 2.353 -2 0 -2 58 + 4739 316 1 Au 14 5 2 1 2 F dxz 2.353 -2 0 -2 59 + 4740 316 1 Au 15 5 2 2 2 F dx2-y2 2.353 -2 0 -2 60 + 4741 317 1 Au 1 6 0 0 1 F s 6.557 -1 0 -2 1 + 4742 317 1 Au 2 6 0 0 2 F s 4.181 -1 0 -2 2 + 4743 317 1 Au 3 6 1 -1 1 F py 6.893 -1 0 -2 3 + 4744 317 1 Au 4 6 1 0 1 F pz 6.893 -1 0 -2 4 + 4745 317 1 Au 5 6 1 1 1 F px 6.893 -1 0 -2 5 + 4746 317 1 Au 6 5 2 -2 1 F dxy 6.237 -1 0 -2 6 + 4747 317 1 Au 7 5 2 -1 1 F dyz 6.237 -1 0 -2 7 + 4748 317 1 Au 8 5 2 0 1 F dz2 6.237 -1 0 -2 8 + 4749 317 1 Au 9 5 2 1 1 F dxz 6.237 -1 0 -2 9 + 4750 317 1 Au 10 5 2 2 1 F dx2-y2 6.237 -1 0 -2 10 + 4751 317 1 Au 11 5 2 -2 2 F dxy 2.353 -1 0 -2 11 + 4752 317 1 Au 12 5 2 -1 2 F dyz 2.353 -1 0 -2 12 + 4753 317 1 Au 13 5 2 0 2 F dz2 2.353 -1 0 -2 13 + 4754 317 1 Au 14 5 2 1 2 F dxz 2.353 -1 0 -2 14 + 4755 317 1 Au 15 5 2 2 2 F dx2-y2 2.353 -1 0 -2 15 + 4756 318 1 Au 1 6 0 0 1 F s 6.557 -1 0 -2 16 + 4757 318 1 Au 2 6 0 0 2 F s 4.181 -1 0 -2 17 + 4758 318 1 Au 3 6 1 -1 1 F py 6.893 -1 0 -2 18 + 4759 318 1 Au 4 6 1 0 1 F pz 6.893 -1 0 -2 19 + 4760 318 1 Au 5 6 1 1 1 F px 6.893 -1 0 -2 20 + 4761 318 1 Au 6 5 2 -2 1 F dxy 6.237 -1 0 -2 21 + 4762 318 1 Au 7 5 2 -1 1 F dyz 6.237 -1 0 -2 22 + 4763 318 1 Au 8 5 2 0 1 F dz2 6.237 -1 0 -2 23 + 4764 318 1 Au 9 5 2 1 1 F dxz 6.237 -1 0 -2 24 + 4765 318 1 Au 10 5 2 2 1 F dx2-y2 6.237 -1 0 -2 25 + 4766 318 1 Au 11 5 2 -2 2 F dxy 2.353 -1 0 -2 26 + 4767 318 1 Au 12 5 2 -1 2 F dyz 2.353 -1 0 -2 27 + 4768 318 1 Au 13 5 2 0 2 F dz2 2.353 -1 0 -2 28 + 4769 318 1 Au 14 5 2 1 2 F dxz 2.353 -1 0 -2 29 + 4770 318 1 Au 15 5 2 2 2 F dx2-y2 2.353 -1 0 -2 30 + 4771 319 1 Au 1 6 0 0 1 F s 6.557 -1 0 -2 31 + 4772 319 1 Au 2 6 0 0 2 F s 4.181 -1 0 -2 32 + 4773 319 1 Au 3 6 1 -1 1 F py 6.893 -1 0 -2 33 + 4774 319 1 Au 4 6 1 0 1 F pz 6.893 -1 0 -2 34 + 4775 319 1 Au 5 6 1 1 1 F px 6.893 -1 0 -2 35 + 4776 319 1 Au 6 5 2 -2 1 F dxy 6.237 -1 0 -2 36 + 4777 319 1 Au 7 5 2 -1 1 F dyz 6.237 -1 0 -2 37 + 4778 319 1 Au 8 5 2 0 1 F dz2 6.237 -1 0 -2 38 + 4779 319 1 Au 9 5 2 1 1 F dxz 6.237 -1 0 -2 39 + 4780 319 1 Au 10 5 2 2 1 F dx2-y2 6.237 -1 0 -2 40 + 4781 319 1 Au 11 5 2 -2 2 F dxy 2.353 -1 0 -2 41 + 4782 319 1 Au 12 5 2 -1 2 F dyz 2.353 -1 0 -2 42 + 4783 319 1 Au 13 5 2 0 2 F dz2 2.353 -1 0 -2 43 + 4784 319 1 Au 14 5 2 1 2 F dxz 2.353 -1 0 -2 44 + 4785 319 1 Au 15 5 2 2 2 F dx2-y2 2.353 -1 0 -2 45 + 4786 320 1 Au 1 6 0 0 1 F s 6.557 -1 0 -2 46 + 4787 320 1 Au 2 6 0 0 2 F s 4.181 -1 0 -2 47 + 4788 320 1 Au 3 6 1 -1 1 F py 6.893 -1 0 -2 48 + 4789 320 1 Au 4 6 1 0 1 F pz 6.893 -1 0 -2 49 + 4790 320 1 Au 5 6 1 1 1 F px 6.893 -1 0 -2 50 + 4791 320 1 Au 6 5 2 -2 1 F dxy 6.237 -1 0 -2 51 + 4792 320 1 Au 7 5 2 -1 1 F dyz 6.237 -1 0 -2 52 + 4793 320 1 Au 8 5 2 0 1 F dz2 6.237 -1 0 -2 53 + 4794 320 1 Au 9 5 2 1 1 F dxz 6.237 -1 0 -2 54 + 4795 320 1 Au 10 5 2 2 1 F dx2-y2 6.237 -1 0 -2 55 + 4796 320 1 Au 11 5 2 -2 2 F dxy 2.353 -1 0 -2 56 + 4797 320 1 Au 12 5 2 -1 2 F dyz 2.353 -1 0 -2 57 + 4798 320 1 Au 13 5 2 0 2 F dz2 2.353 -1 0 -2 58 + 4799 320 1 Au 14 5 2 1 2 F dxz 2.353 -1 0 -2 59 + 4800 320 1 Au 15 5 2 2 2 F dx2-y2 2.353 -1 0 -2 60 + 4801 321 1 Au 1 6 0 0 1 F s 6.557 0 1 -2 1 + 4802 321 1 Au 2 6 0 0 2 F s 4.181 0 1 -2 2 + 4803 321 1 Au 3 6 1 -1 1 F py 6.893 0 1 -2 3 + 4804 321 1 Au 4 6 1 0 1 F pz 6.893 0 1 -2 4 + 4805 321 1 Au 5 6 1 1 1 F px 6.893 0 1 -2 5 + 4806 321 1 Au 6 5 2 -2 1 F dxy 6.237 0 1 -2 6 + 4807 321 1 Au 7 5 2 -1 1 F dyz 6.237 0 1 -2 7 + 4808 321 1 Au 8 5 2 0 1 F dz2 6.237 0 1 -2 8 + 4809 321 1 Au 9 5 2 1 1 F dxz 6.237 0 1 -2 9 + 4810 321 1 Au 10 5 2 2 1 F dx2-y2 6.237 0 1 -2 10 + 4811 321 1 Au 11 5 2 -2 2 F dxy 2.353 0 1 -2 11 + 4812 321 1 Au 12 5 2 -1 2 F dyz 2.353 0 1 -2 12 + 4813 321 1 Au 13 5 2 0 2 F dz2 2.353 0 1 -2 13 + 4814 321 1 Au 14 5 2 1 2 F dxz 2.353 0 1 -2 14 + 4815 321 1 Au 15 5 2 2 2 F dx2-y2 2.353 0 1 -2 15 + 4816 322 1 Au 1 6 0 0 1 F s 6.557 0 1 -2 16 + 4817 322 1 Au 2 6 0 0 2 F s 4.181 0 1 -2 17 + 4818 322 1 Au 3 6 1 -1 1 F py 6.893 0 1 -2 18 + 4819 322 1 Au 4 6 1 0 1 F pz 6.893 0 1 -2 19 + 4820 322 1 Au 5 6 1 1 1 F px 6.893 0 1 -2 20 + 4821 322 1 Au 6 5 2 -2 1 F dxy 6.237 0 1 -2 21 + 4822 322 1 Au 7 5 2 -1 1 F dyz 6.237 0 1 -2 22 + 4823 322 1 Au 8 5 2 0 1 F dz2 6.237 0 1 -2 23 + 4824 322 1 Au 9 5 2 1 1 F dxz 6.237 0 1 -2 24 + 4825 322 1 Au 10 5 2 2 1 F dx2-y2 6.237 0 1 -2 25 + 4826 322 1 Au 11 5 2 -2 2 F dxy 2.353 0 1 -2 26 + 4827 322 1 Au 12 5 2 -1 2 F dyz 2.353 0 1 -2 27 + 4828 322 1 Au 13 5 2 0 2 F dz2 2.353 0 1 -2 28 + 4829 322 1 Au 14 5 2 1 2 F dxz 2.353 0 1 -2 29 + 4830 322 1 Au 15 5 2 2 2 F dx2-y2 2.353 0 1 -2 30 + 4831 323 1 Au 1 6 0 0 1 F s 6.557 0 1 -2 31 + 4832 323 1 Au 2 6 0 0 2 F s 4.181 0 1 -2 32 + 4833 323 1 Au 3 6 1 -1 1 F py 6.893 0 1 -2 33 + 4834 323 1 Au 4 6 1 0 1 F pz 6.893 0 1 -2 34 + 4835 323 1 Au 5 6 1 1 1 F px 6.893 0 1 -2 35 + 4836 323 1 Au 6 5 2 -2 1 F dxy 6.237 0 1 -2 36 + 4837 323 1 Au 7 5 2 -1 1 F dyz 6.237 0 1 -2 37 + 4838 323 1 Au 8 5 2 0 1 F dz2 6.237 0 1 -2 38 + 4839 323 1 Au 9 5 2 1 1 F dxz 6.237 0 1 -2 39 + 4840 323 1 Au 10 5 2 2 1 F dx2-y2 6.237 0 1 -2 40 + 4841 323 1 Au 11 5 2 -2 2 F dxy 2.353 0 1 -2 41 + 4842 323 1 Au 12 5 2 -1 2 F dyz 2.353 0 1 -2 42 + 4843 323 1 Au 13 5 2 0 2 F dz2 2.353 0 1 -2 43 + 4844 323 1 Au 14 5 2 1 2 F dxz 2.353 0 1 -2 44 + 4845 323 1 Au 15 5 2 2 2 F dx2-y2 2.353 0 1 -2 45 + 4846 324 1 Au 1 6 0 0 1 F s 6.557 0 1 -2 46 + 4847 324 1 Au 2 6 0 0 2 F s 4.181 0 1 -2 47 + 4848 324 1 Au 3 6 1 -1 1 F py 6.893 0 1 -2 48 + 4849 324 1 Au 4 6 1 0 1 F pz 6.893 0 1 -2 49 + 4850 324 1 Au 5 6 1 1 1 F px 6.893 0 1 -2 50 + 4851 324 1 Au 6 5 2 -2 1 F dxy 6.237 0 1 -2 51 + 4852 324 1 Au 7 5 2 -1 1 F dyz 6.237 0 1 -2 52 + 4853 324 1 Au 8 5 2 0 1 F dz2 6.237 0 1 -2 53 + 4854 324 1 Au 9 5 2 1 1 F dxz 6.237 0 1 -2 54 + 4855 324 1 Au 10 5 2 2 1 F dx2-y2 6.237 0 1 -2 55 + 4856 324 1 Au 11 5 2 -2 2 F dxy 2.353 0 1 -2 56 + 4857 324 1 Au 12 5 2 -1 2 F dyz 2.353 0 1 -2 57 + 4858 324 1 Au 13 5 2 0 2 F dz2 2.353 0 1 -2 58 + 4859 324 1 Au 14 5 2 1 2 F dxz 2.353 0 1 -2 59 + 4860 324 1 Au 15 5 2 2 2 F dx2-y2 2.353 0 1 -2 60 + 4861 325 1 Au 1 6 0 0 1 F s 6.557 1 1 -2 1 + 4862 325 1 Au 2 6 0 0 2 F s 4.181 1 1 -2 2 + 4863 325 1 Au 3 6 1 -1 1 F py 6.893 1 1 -2 3 + 4864 325 1 Au 4 6 1 0 1 F pz 6.893 1 1 -2 4 + 4865 325 1 Au 5 6 1 1 1 F px 6.893 1 1 -2 5 + 4866 325 1 Au 6 5 2 -2 1 F dxy 6.237 1 1 -2 6 + 4867 325 1 Au 7 5 2 -1 1 F dyz 6.237 1 1 -2 7 + 4868 325 1 Au 8 5 2 0 1 F dz2 6.237 1 1 -2 8 + 4869 325 1 Au 9 5 2 1 1 F dxz 6.237 1 1 -2 9 + 4870 325 1 Au 10 5 2 2 1 F dx2-y2 6.237 1 1 -2 10 + 4871 325 1 Au 11 5 2 -2 2 F dxy 2.353 1 1 -2 11 + 4872 325 1 Au 12 5 2 -1 2 F dyz 2.353 1 1 -2 12 + 4873 325 1 Au 13 5 2 0 2 F dz2 2.353 1 1 -2 13 + 4874 325 1 Au 14 5 2 1 2 F dxz 2.353 1 1 -2 14 + 4875 325 1 Au 15 5 2 2 2 F dx2-y2 2.353 1 1 -2 15 + 4876 326 1 Au 1 6 0 0 1 F s 6.557 1 1 -2 16 + 4877 326 1 Au 2 6 0 0 2 F s 4.181 1 1 -2 17 + 4878 326 1 Au 3 6 1 -1 1 F py 6.893 1 1 -2 18 + 4879 326 1 Au 4 6 1 0 1 F pz 6.893 1 1 -2 19 + 4880 326 1 Au 5 6 1 1 1 F px 6.893 1 1 -2 20 + 4881 326 1 Au 6 5 2 -2 1 F dxy 6.237 1 1 -2 21 + 4882 326 1 Au 7 5 2 -1 1 F dyz 6.237 1 1 -2 22 + 4883 326 1 Au 8 5 2 0 1 F dz2 6.237 1 1 -2 23 + 4884 326 1 Au 9 5 2 1 1 F dxz 6.237 1 1 -2 24 + 4885 326 1 Au 10 5 2 2 1 F dx2-y2 6.237 1 1 -2 25 + 4886 326 1 Au 11 5 2 -2 2 F dxy 2.353 1 1 -2 26 + 4887 326 1 Au 12 5 2 -1 2 F dyz 2.353 1 1 -2 27 + 4888 326 1 Au 13 5 2 0 2 F dz2 2.353 1 1 -2 28 + 4889 326 1 Au 14 5 2 1 2 F dxz 2.353 1 1 -2 29 + 4890 326 1 Au 15 5 2 2 2 F dx2-y2 2.353 1 1 -2 30 + 4891 327 1 Au 1 6 0 0 1 F s 6.557 1 1 -2 31 + 4892 327 1 Au 2 6 0 0 2 F s 4.181 1 1 -2 32 + 4893 327 1 Au 3 6 1 -1 1 F py 6.893 1 1 -2 33 + 4894 327 1 Au 4 6 1 0 1 F pz 6.893 1 1 -2 34 + 4895 327 1 Au 5 6 1 1 1 F px 6.893 1 1 -2 35 + 4896 327 1 Au 6 5 2 -2 1 F dxy 6.237 1 1 -2 36 + 4897 327 1 Au 7 5 2 -1 1 F dyz 6.237 1 1 -2 37 + 4898 327 1 Au 8 5 2 0 1 F dz2 6.237 1 1 -2 38 + 4899 327 1 Au 9 5 2 1 1 F dxz 6.237 1 1 -2 39 + 4900 327 1 Au 10 5 2 2 1 F dx2-y2 6.237 1 1 -2 40 + 4901 327 1 Au 11 5 2 -2 2 F dxy 2.353 1 1 -2 41 + 4902 327 1 Au 12 5 2 -1 2 F dyz 2.353 1 1 -2 42 + 4903 327 1 Au 13 5 2 0 2 F dz2 2.353 1 1 -2 43 + 4904 327 1 Au 14 5 2 1 2 F dxz 2.353 1 1 -2 44 + 4905 327 1 Au 15 5 2 2 2 F dx2-y2 2.353 1 1 -2 45 + 4906 328 1 Au 1 6 0 0 1 F s 6.557 1 1 -2 46 + 4907 328 1 Au 2 6 0 0 2 F s 4.181 1 1 -2 47 + 4908 328 1 Au 3 6 1 -1 1 F py 6.893 1 1 -2 48 + 4909 328 1 Au 4 6 1 0 1 F pz 6.893 1 1 -2 49 + 4910 328 1 Au 5 6 1 1 1 F px 6.893 1 1 -2 50 + 4911 328 1 Au 6 5 2 -2 1 F dxy 6.237 1 1 -2 51 + 4912 328 1 Au 7 5 2 -1 1 F dyz 6.237 1 1 -2 52 + 4913 328 1 Au 8 5 2 0 1 F dz2 6.237 1 1 -2 53 + 4914 328 1 Au 9 5 2 1 1 F dxz 6.237 1 1 -2 54 + 4915 328 1 Au 10 5 2 2 1 F dx2-y2 6.237 1 1 -2 55 + 4916 328 1 Au 11 5 2 -2 2 F dxy 2.353 1 1 -2 56 + 4917 328 1 Au 12 5 2 -1 2 F dyz 2.353 1 1 -2 57 + 4918 328 1 Au 13 5 2 0 2 F dz2 2.353 1 1 -2 58 + 4919 328 1 Au 14 5 2 1 2 F dxz 2.353 1 1 -2 59 + 4920 328 1 Au 15 5 2 2 2 F dx2-y2 2.353 1 1 -2 60 + 4921 329 1 Au 1 6 0 0 1 F s 6.557 2 1 -2 1 + 4922 329 1 Au 2 6 0 0 2 F s 4.181 2 1 -2 2 + 4923 329 1 Au 3 6 1 -1 1 F py 6.893 2 1 -2 3 + 4924 329 1 Au 4 6 1 0 1 F pz 6.893 2 1 -2 4 + 4925 329 1 Au 5 6 1 1 1 F px 6.893 2 1 -2 5 + 4926 329 1 Au 6 5 2 -2 1 F dxy 6.237 2 1 -2 6 + 4927 329 1 Au 7 5 2 -1 1 F dyz 6.237 2 1 -2 7 + 4928 329 1 Au 8 5 2 0 1 F dz2 6.237 2 1 -2 8 + 4929 329 1 Au 9 5 2 1 1 F dxz 6.237 2 1 -2 9 + 4930 329 1 Au 10 5 2 2 1 F dx2-y2 6.237 2 1 -2 10 + 4931 329 1 Au 11 5 2 -2 2 F dxy 2.353 2 1 -2 11 + 4932 329 1 Au 12 5 2 -1 2 F dyz 2.353 2 1 -2 12 + 4933 329 1 Au 13 5 2 0 2 F dz2 2.353 2 1 -2 13 + 4934 329 1 Au 14 5 2 1 2 F dxz 2.353 2 1 -2 14 + 4935 329 1 Au 15 5 2 2 2 F dx2-y2 2.353 2 1 -2 15 + 4936 330 1 Au 1 6 0 0 1 F s 6.557 2 1 -2 16 + 4937 330 1 Au 2 6 0 0 2 F s 4.181 2 1 -2 17 + 4938 330 1 Au 3 6 1 -1 1 F py 6.893 2 1 -2 18 + 4939 330 1 Au 4 6 1 0 1 F pz 6.893 2 1 -2 19 + 4940 330 1 Au 5 6 1 1 1 F px 6.893 2 1 -2 20 + 4941 330 1 Au 6 5 2 -2 1 F dxy 6.237 2 1 -2 21 + 4942 330 1 Au 7 5 2 -1 1 F dyz 6.237 2 1 -2 22 + 4943 330 1 Au 8 5 2 0 1 F dz2 6.237 2 1 -2 23 + 4944 330 1 Au 9 5 2 1 1 F dxz 6.237 2 1 -2 24 + 4945 330 1 Au 10 5 2 2 1 F dx2-y2 6.237 2 1 -2 25 + 4946 330 1 Au 11 5 2 -2 2 F dxy 2.353 2 1 -2 26 + 4947 330 1 Au 12 5 2 -1 2 F dyz 2.353 2 1 -2 27 + 4948 330 1 Au 13 5 2 0 2 F dz2 2.353 2 1 -2 28 + 4949 330 1 Au 14 5 2 1 2 F dxz 2.353 2 1 -2 29 + 4950 330 1 Au 15 5 2 2 2 F dx2-y2 2.353 2 1 -2 30 + 4951 331 1 Au 1 6 0 0 1 F s 6.557 2 1 -2 31 + 4952 331 1 Au 2 6 0 0 2 F s 4.181 2 1 -2 32 + 4953 331 1 Au 3 6 1 -1 1 F py 6.893 2 1 -2 33 + 4954 331 1 Au 4 6 1 0 1 F pz 6.893 2 1 -2 34 + 4955 331 1 Au 5 6 1 1 1 F px 6.893 2 1 -2 35 + 4956 331 1 Au 6 5 2 -2 1 F dxy 6.237 2 1 -2 36 + 4957 331 1 Au 7 5 2 -1 1 F dyz 6.237 2 1 -2 37 + 4958 331 1 Au 8 5 2 0 1 F dz2 6.237 2 1 -2 38 + 4959 331 1 Au 9 5 2 1 1 F dxz 6.237 2 1 -2 39 + 4960 331 1 Au 10 5 2 2 1 F dx2-y2 6.237 2 1 -2 40 + 4961 331 1 Au 11 5 2 -2 2 F dxy 2.353 2 1 -2 41 + 4962 331 1 Au 12 5 2 -1 2 F dyz 2.353 2 1 -2 42 + 4963 331 1 Au 13 5 2 0 2 F dz2 2.353 2 1 -2 43 + 4964 331 1 Au 14 5 2 1 2 F dxz 2.353 2 1 -2 44 + 4965 331 1 Au 15 5 2 2 2 F dx2-y2 2.353 2 1 -2 45 + 4966 332 1 Au 1 6 0 0 1 F s 6.557 2 1 -2 46 + 4967 332 1 Au 2 6 0 0 2 F s 4.181 2 1 -2 47 + 4968 332 1 Au 3 6 1 -1 1 F py 6.893 2 1 -2 48 + 4969 332 1 Au 4 6 1 0 1 F pz 6.893 2 1 -2 49 + 4970 332 1 Au 5 6 1 1 1 F px 6.893 2 1 -2 50 + 4971 332 1 Au 6 5 2 -2 1 F dxy 6.237 2 1 -2 51 + 4972 332 1 Au 7 5 2 -1 1 F dyz 6.237 2 1 -2 52 + 4973 332 1 Au 8 5 2 0 1 F dz2 6.237 2 1 -2 53 + 4974 332 1 Au 9 5 2 1 1 F dxz 6.237 2 1 -2 54 + 4975 332 1 Au 10 5 2 2 1 F dx2-y2 6.237 2 1 -2 55 + 4976 332 1 Au 11 5 2 -2 2 F dxy 2.353 2 1 -2 56 + 4977 332 1 Au 12 5 2 -1 2 F dyz 2.353 2 1 -2 57 + 4978 332 1 Au 13 5 2 0 2 F dz2 2.353 2 1 -2 58 + 4979 332 1 Au 14 5 2 1 2 F dxz 2.353 2 1 -2 59 + 4980 332 1 Au 15 5 2 2 2 F dx2-y2 2.353 2 1 -2 60 + 4981 333 1 Au 1 6 0 0 1 F s 6.557 -2 1 -2 1 + 4982 333 1 Au 2 6 0 0 2 F s 4.181 -2 1 -2 2 + 4983 333 1 Au 3 6 1 -1 1 F py 6.893 -2 1 -2 3 + 4984 333 1 Au 4 6 1 0 1 F pz 6.893 -2 1 -2 4 + 4985 333 1 Au 5 6 1 1 1 F px 6.893 -2 1 -2 5 + 4986 333 1 Au 6 5 2 -2 1 F dxy 6.237 -2 1 -2 6 + 4987 333 1 Au 7 5 2 -1 1 F dyz 6.237 -2 1 -2 7 + 4988 333 1 Au 8 5 2 0 1 F dz2 6.237 -2 1 -2 8 + 4989 333 1 Au 9 5 2 1 1 F dxz 6.237 -2 1 -2 9 + 4990 333 1 Au 10 5 2 2 1 F dx2-y2 6.237 -2 1 -2 10 + 4991 333 1 Au 11 5 2 -2 2 F dxy 2.353 -2 1 -2 11 + 4992 333 1 Au 12 5 2 -1 2 F dyz 2.353 -2 1 -2 12 + 4993 333 1 Au 13 5 2 0 2 F dz2 2.353 -2 1 -2 13 + 4994 333 1 Au 14 5 2 1 2 F dxz 2.353 -2 1 -2 14 + 4995 333 1 Au 15 5 2 2 2 F dx2-y2 2.353 -2 1 -2 15 + 4996 334 1 Au 1 6 0 0 1 F s 6.557 -2 1 -2 16 + 4997 334 1 Au 2 6 0 0 2 F s 4.181 -2 1 -2 17 + 4998 334 1 Au 3 6 1 -1 1 F py 6.893 -2 1 -2 18 + 4999 334 1 Au 4 6 1 0 1 F pz 6.893 -2 1 -2 19 + 5000 334 1 Au 5 6 1 1 1 F px 6.893 -2 1 -2 20 + 5001 334 1 Au 6 5 2 -2 1 F dxy 6.237 -2 1 -2 21 + 5002 334 1 Au 7 5 2 -1 1 F dyz 6.237 -2 1 -2 22 + 5003 334 1 Au 8 5 2 0 1 F dz2 6.237 -2 1 -2 23 + 5004 334 1 Au 9 5 2 1 1 F dxz 6.237 -2 1 -2 24 + 5005 334 1 Au 10 5 2 2 1 F dx2-y2 6.237 -2 1 -2 25 + 5006 334 1 Au 11 5 2 -2 2 F dxy 2.353 -2 1 -2 26 + 5007 334 1 Au 12 5 2 -1 2 F dyz 2.353 -2 1 -2 27 + 5008 334 1 Au 13 5 2 0 2 F dz2 2.353 -2 1 -2 28 + 5009 334 1 Au 14 5 2 1 2 F dxz 2.353 -2 1 -2 29 + 5010 334 1 Au 15 5 2 2 2 F dx2-y2 2.353 -2 1 -2 30 + 5011 335 1 Au 1 6 0 0 1 F s 6.557 -2 1 -2 31 + 5012 335 1 Au 2 6 0 0 2 F s 4.181 -2 1 -2 32 + 5013 335 1 Au 3 6 1 -1 1 F py 6.893 -2 1 -2 33 + 5014 335 1 Au 4 6 1 0 1 F pz 6.893 -2 1 -2 34 + 5015 335 1 Au 5 6 1 1 1 F px 6.893 -2 1 -2 35 + 5016 335 1 Au 6 5 2 -2 1 F dxy 6.237 -2 1 -2 36 + 5017 335 1 Au 7 5 2 -1 1 F dyz 6.237 -2 1 -2 37 + 5018 335 1 Au 8 5 2 0 1 F dz2 6.237 -2 1 -2 38 + 5019 335 1 Au 9 5 2 1 1 F dxz 6.237 -2 1 -2 39 + 5020 335 1 Au 10 5 2 2 1 F dx2-y2 6.237 -2 1 -2 40 + 5021 335 1 Au 11 5 2 -2 2 F dxy 2.353 -2 1 -2 41 + 5022 335 1 Au 12 5 2 -1 2 F dyz 2.353 -2 1 -2 42 + 5023 335 1 Au 13 5 2 0 2 F dz2 2.353 -2 1 -2 43 + 5024 335 1 Au 14 5 2 1 2 F dxz 2.353 -2 1 -2 44 + 5025 335 1 Au 15 5 2 2 2 F dx2-y2 2.353 -2 1 -2 45 + 5026 336 1 Au 1 6 0 0 1 F s 6.557 -2 1 -2 46 + 5027 336 1 Au 2 6 0 0 2 F s 4.181 -2 1 -2 47 + 5028 336 1 Au 3 6 1 -1 1 F py 6.893 -2 1 -2 48 + 5029 336 1 Au 4 6 1 0 1 F pz 6.893 -2 1 -2 49 + 5030 336 1 Au 5 6 1 1 1 F px 6.893 -2 1 -2 50 + 5031 336 1 Au 6 5 2 -2 1 F dxy 6.237 -2 1 -2 51 + 5032 336 1 Au 7 5 2 -1 1 F dyz 6.237 -2 1 -2 52 + 5033 336 1 Au 8 5 2 0 1 F dz2 6.237 -2 1 -2 53 + 5034 336 1 Au 9 5 2 1 1 F dxz 6.237 -2 1 -2 54 + 5035 336 1 Au 10 5 2 2 1 F dx2-y2 6.237 -2 1 -2 55 + 5036 336 1 Au 11 5 2 -2 2 F dxy 2.353 -2 1 -2 56 + 5037 336 1 Au 12 5 2 -1 2 F dyz 2.353 -2 1 -2 57 + 5038 336 1 Au 13 5 2 0 2 F dz2 2.353 -2 1 -2 58 + 5039 336 1 Au 14 5 2 1 2 F dxz 2.353 -2 1 -2 59 + 5040 336 1 Au 15 5 2 2 2 F dx2-y2 2.353 -2 1 -2 60 + 5041 337 1 Au 1 6 0 0 1 F s 6.557 -1 1 -2 1 + 5042 337 1 Au 2 6 0 0 2 F s 4.181 -1 1 -2 2 + 5043 337 1 Au 3 6 1 -1 1 F py 6.893 -1 1 -2 3 + 5044 337 1 Au 4 6 1 0 1 F pz 6.893 -1 1 -2 4 + 5045 337 1 Au 5 6 1 1 1 F px 6.893 -1 1 -2 5 + 5046 337 1 Au 6 5 2 -2 1 F dxy 6.237 -1 1 -2 6 + 5047 337 1 Au 7 5 2 -1 1 F dyz 6.237 -1 1 -2 7 + 5048 337 1 Au 8 5 2 0 1 F dz2 6.237 -1 1 -2 8 + 5049 337 1 Au 9 5 2 1 1 F dxz 6.237 -1 1 -2 9 + 5050 337 1 Au 10 5 2 2 1 F dx2-y2 6.237 -1 1 -2 10 + 5051 337 1 Au 11 5 2 -2 2 F dxy 2.353 -1 1 -2 11 + 5052 337 1 Au 12 5 2 -1 2 F dyz 2.353 -1 1 -2 12 + 5053 337 1 Au 13 5 2 0 2 F dz2 2.353 -1 1 -2 13 + 5054 337 1 Au 14 5 2 1 2 F dxz 2.353 -1 1 -2 14 + 5055 337 1 Au 15 5 2 2 2 F dx2-y2 2.353 -1 1 -2 15 + 5056 338 1 Au 1 6 0 0 1 F s 6.557 -1 1 -2 16 + 5057 338 1 Au 2 6 0 0 2 F s 4.181 -1 1 -2 17 + 5058 338 1 Au 3 6 1 -1 1 F py 6.893 -1 1 -2 18 + 5059 338 1 Au 4 6 1 0 1 F pz 6.893 -1 1 -2 19 + 5060 338 1 Au 5 6 1 1 1 F px 6.893 -1 1 -2 20 + 5061 338 1 Au 6 5 2 -2 1 F dxy 6.237 -1 1 -2 21 + 5062 338 1 Au 7 5 2 -1 1 F dyz 6.237 -1 1 -2 22 + 5063 338 1 Au 8 5 2 0 1 F dz2 6.237 -1 1 -2 23 + 5064 338 1 Au 9 5 2 1 1 F dxz 6.237 -1 1 -2 24 + 5065 338 1 Au 10 5 2 2 1 F dx2-y2 6.237 -1 1 -2 25 + 5066 338 1 Au 11 5 2 -2 2 F dxy 2.353 -1 1 -2 26 + 5067 338 1 Au 12 5 2 -1 2 F dyz 2.353 -1 1 -2 27 + 5068 338 1 Au 13 5 2 0 2 F dz2 2.353 -1 1 -2 28 + 5069 338 1 Au 14 5 2 1 2 F dxz 2.353 -1 1 -2 29 + 5070 338 1 Au 15 5 2 2 2 F dx2-y2 2.353 -1 1 -2 30 + 5071 339 1 Au 1 6 0 0 1 F s 6.557 -1 1 -2 31 + 5072 339 1 Au 2 6 0 0 2 F s 4.181 -1 1 -2 32 + 5073 339 1 Au 3 6 1 -1 1 F py 6.893 -1 1 -2 33 + 5074 339 1 Au 4 6 1 0 1 F pz 6.893 -1 1 -2 34 + 5075 339 1 Au 5 6 1 1 1 F px 6.893 -1 1 -2 35 + 5076 339 1 Au 6 5 2 -2 1 F dxy 6.237 -1 1 -2 36 + 5077 339 1 Au 7 5 2 -1 1 F dyz 6.237 -1 1 -2 37 + 5078 339 1 Au 8 5 2 0 1 F dz2 6.237 -1 1 -2 38 + 5079 339 1 Au 9 5 2 1 1 F dxz 6.237 -1 1 -2 39 + 5080 339 1 Au 10 5 2 2 1 F dx2-y2 6.237 -1 1 -2 40 + 5081 339 1 Au 11 5 2 -2 2 F dxy 2.353 -1 1 -2 41 + 5082 339 1 Au 12 5 2 -1 2 F dyz 2.353 -1 1 -2 42 + 5083 339 1 Au 13 5 2 0 2 F dz2 2.353 -1 1 -2 43 + 5084 339 1 Au 14 5 2 1 2 F dxz 2.353 -1 1 -2 44 + 5085 339 1 Au 15 5 2 2 2 F dx2-y2 2.353 -1 1 -2 45 + 5086 340 1 Au 1 6 0 0 1 F s 6.557 -1 1 -2 46 + 5087 340 1 Au 2 6 0 0 2 F s 4.181 -1 1 -2 47 + 5088 340 1 Au 3 6 1 -1 1 F py 6.893 -1 1 -2 48 + 5089 340 1 Au 4 6 1 0 1 F pz 6.893 -1 1 -2 49 + 5090 340 1 Au 5 6 1 1 1 F px 6.893 -1 1 -2 50 + 5091 340 1 Au 6 5 2 -2 1 F dxy 6.237 -1 1 -2 51 + 5092 340 1 Au 7 5 2 -1 1 F dyz 6.237 -1 1 -2 52 + 5093 340 1 Au 8 5 2 0 1 F dz2 6.237 -1 1 -2 53 + 5094 340 1 Au 9 5 2 1 1 F dxz 6.237 -1 1 -2 54 + 5095 340 1 Au 10 5 2 2 1 F dx2-y2 6.237 -1 1 -2 55 + 5096 340 1 Au 11 5 2 -2 2 F dxy 2.353 -1 1 -2 56 + 5097 340 1 Au 12 5 2 -1 2 F dyz 2.353 -1 1 -2 57 + 5098 340 1 Au 13 5 2 0 2 F dz2 2.353 -1 1 -2 58 + 5099 340 1 Au 14 5 2 1 2 F dxz 2.353 -1 1 -2 59 + 5100 340 1 Au 15 5 2 2 2 F dx2-y2 2.353 -1 1 -2 60 + 5101 341 1 Au 1 6 0 0 1 F s 6.557 0 2 -2 1 + 5102 341 1 Au 2 6 0 0 2 F s 4.181 0 2 -2 2 + 5103 341 1 Au 3 6 1 -1 1 F py 6.893 0 2 -2 3 + 5104 341 1 Au 4 6 1 0 1 F pz 6.893 0 2 -2 4 + 5105 341 1 Au 5 6 1 1 1 F px 6.893 0 2 -2 5 + 5106 341 1 Au 6 5 2 -2 1 F dxy 6.237 0 2 -2 6 + 5107 341 1 Au 7 5 2 -1 1 F dyz 6.237 0 2 -2 7 + 5108 341 1 Au 8 5 2 0 1 F dz2 6.237 0 2 -2 8 + 5109 341 1 Au 9 5 2 1 1 F dxz 6.237 0 2 -2 9 + 5110 341 1 Au 10 5 2 2 1 F dx2-y2 6.237 0 2 -2 10 + 5111 341 1 Au 11 5 2 -2 2 F dxy 2.353 0 2 -2 11 + 5112 341 1 Au 12 5 2 -1 2 F dyz 2.353 0 2 -2 12 + 5113 341 1 Au 13 5 2 0 2 F dz2 2.353 0 2 -2 13 + 5114 341 1 Au 14 5 2 1 2 F dxz 2.353 0 2 -2 14 + 5115 341 1 Au 15 5 2 2 2 F dx2-y2 2.353 0 2 -2 15 + 5116 342 1 Au 1 6 0 0 1 F s 6.557 0 2 -2 16 + 5117 342 1 Au 2 6 0 0 2 F s 4.181 0 2 -2 17 + 5118 342 1 Au 3 6 1 -1 1 F py 6.893 0 2 -2 18 + 5119 342 1 Au 4 6 1 0 1 F pz 6.893 0 2 -2 19 + 5120 342 1 Au 5 6 1 1 1 F px 6.893 0 2 -2 20 + 5121 342 1 Au 6 5 2 -2 1 F dxy 6.237 0 2 -2 21 + 5122 342 1 Au 7 5 2 -1 1 F dyz 6.237 0 2 -2 22 + 5123 342 1 Au 8 5 2 0 1 F dz2 6.237 0 2 -2 23 + 5124 342 1 Au 9 5 2 1 1 F dxz 6.237 0 2 -2 24 + 5125 342 1 Au 10 5 2 2 1 F dx2-y2 6.237 0 2 -2 25 + 5126 342 1 Au 11 5 2 -2 2 F dxy 2.353 0 2 -2 26 + 5127 342 1 Au 12 5 2 -1 2 F dyz 2.353 0 2 -2 27 + 5128 342 1 Au 13 5 2 0 2 F dz2 2.353 0 2 -2 28 + 5129 342 1 Au 14 5 2 1 2 F dxz 2.353 0 2 -2 29 + 5130 342 1 Au 15 5 2 2 2 F dx2-y2 2.353 0 2 -2 30 + 5131 343 1 Au 1 6 0 0 1 F s 6.557 0 2 -2 31 + 5132 343 1 Au 2 6 0 0 2 F s 4.181 0 2 -2 32 + 5133 343 1 Au 3 6 1 -1 1 F py 6.893 0 2 -2 33 + 5134 343 1 Au 4 6 1 0 1 F pz 6.893 0 2 -2 34 + 5135 343 1 Au 5 6 1 1 1 F px 6.893 0 2 -2 35 + 5136 343 1 Au 6 5 2 -2 1 F dxy 6.237 0 2 -2 36 + 5137 343 1 Au 7 5 2 -1 1 F dyz 6.237 0 2 -2 37 + 5138 343 1 Au 8 5 2 0 1 F dz2 6.237 0 2 -2 38 + 5139 343 1 Au 9 5 2 1 1 F dxz 6.237 0 2 -2 39 + 5140 343 1 Au 10 5 2 2 1 F dx2-y2 6.237 0 2 -2 40 + 5141 343 1 Au 11 5 2 -2 2 F dxy 2.353 0 2 -2 41 + 5142 343 1 Au 12 5 2 -1 2 F dyz 2.353 0 2 -2 42 + 5143 343 1 Au 13 5 2 0 2 F dz2 2.353 0 2 -2 43 + 5144 343 1 Au 14 5 2 1 2 F dxz 2.353 0 2 -2 44 + 5145 343 1 Au 15 5 2 2 2 F dx2-y2 2.353 0 2 -2 45 + 5146 344 1 Au 1 6 0 0 1 F s 6.557 0 2 -2 46 + 5147 344 1 Au 2 6 0 0 2 F s 4.181 0 2 -2 47 + 5148 344 1 Au 3 6 1 -1 1 F py 6.893 0 2 -2 48 + 5149 344 1 Au 4 6 1 0 1 F pz 6.893 0 2 -2 49 + 5150 344 1 Au 5 6 1 1 1 F px 6.893 0 2 -2 50 + 5151 344 1 Au 6 5 2 -2 1 F dxy 6.237 0 2 -2 51 + 5152 344 1 Au 7 5 2 -1 1 F dyz 6.237 0 2 -2 52 + 5153 344 1 Au 8 5 2 0 1 F dz2 6.237 0 2 -2 53 + 5154 344 1 Au 9 5 2 1 1 F dxz 6.237 0 2 -2 54 + 5155 344 1 Au 10 5 2 2 1 F dx2-y2 6.237 0 2 -2 55 + 5156 344 1 Au 11 5 2 -2 2 F dxy 2.353 0 2 -2 56 + 5157 344 1 Au 12 5 2 -1 2 F dyz 2.353 0 2 -2 57 + 5158 344 1 Au 13 5 2 0 2 F dz2 2.353 0 2 -2 58 + 5159 344 1 Au 14 5 2 1 2 F dxz 2.353 0 2 -2 59 + 5160 344 1 Au 15 5 2 2 2 F dx2-y2 2.353 0 2 -2 60 + 5161 345 1 Au 1 6 0 0 1 F s 6.557 1 2 -2 1 + 5162 345 1 Au 2 6 0 0 2 F s 4.181 1 2 -2 2 + 5163 345 1 Au 3 6 1 -1 1 F py 6.893 1 2 -2 3 + 5164 345 1 Au 4 6 1 0 1 F pz 6.893 1 2 -2 4 + 5165 345 1 Au 5 6 1 1 1 F px 6.893 1 2 -2 5 + 5166 345 1 Au 6 5 2 -2 1 F dxy 6.237 1 2 -2 6 + 5167 345 1 Au 7 5 2 -1 1 F dyz 6.237 1 2 -2 7 + 5168 345 1 Au 8 5 2 0 1 F dz2 6.237 1 2 -2 8 + 5169 345 1 Au 9 5 2 1 1 F dxz 6.237 1 2 -2 9 + 5170 345 1 Au 10 5 2 2 1 F dx2-y2 6.237 1 2 -2 10 + 5171 345 1 Au 11 5 2 -2 2 F dxy 2.353 1 2 -2 11 + 5172 345 1 Au 12 5 2 -1 2 F dyz 2.353 1 2 -2 12 + 5173 345 1 Au 13 5 2 0 2 F dz2 2.353 1 2 -2 13 + 5174 345 1 Au 14 5 2 1 2 F dxz 2.353 1 2 -2 14 + 5175 345 1 Au 15 5 2 2 2 F dx2-y2 2.353 1 2 -2 15 + 5176 346 1 Au 1 6 0 0 1 F s 6.557 1 2 -2 16 + 5177 346 1 Au 2 6 0 0 2 F s 4.181 1 2 -2 17 + 5178 346 1 Au 3 6 1 -1 1 F py 6.893 1 2 -2 18 + 5179 346 1 Au 4 6 1 0 1 F pz 6.893 1 2 -2 19 + 5180 346 1 Au 5 6 1 1 1 F px 6.893 1 2 -2 20 + 5181 346 1 Au 6 5 2 -2 1 F dxy 6.237 1 2 -2 21 + 5182 346 1 Au 7 5 2 -1 1 F dyz 6.237 1 2 -2 22 + 5183 346 1 Au 8 5 2 0 1 F dz2 6.237 1 2 -2 23 + 5184 346 1 Au 9 5 2 1 1 F dxz 6.237 1 2 -2 24 + 5185 346 1 Au 10 5 2 2 1 F dx2-y2 6.237 1 2 -2 25 + 5186 346 1 Au 11 5 2 -2 2 F dxy 2.353 1 2 -2 26 + 5187 346 1 Au 12 5 2 -1 2 F dyz 2.353 1 2 -2 27 + 5188 346 1 Au 13 5 2 0 2 F dz2 2.353 1 2 -2 28 + 5189 346 1 Au 14 5 2 1 2 F dxz 2.353 1 2 -2 29 + 5190 346 1 Au 15 5 2 2 2 F dx2-y2 2.353 1 2 -2 30 + 5191 347 1 Au 1 6 0 0 1 F s 6.557 1 2 -2 31 + 5192 347 1 Au 2 6 0 0 2 F s 4.181 1 2 -2 32 + 5193 347 1 Au 3 6 1 -1 1 F py 6.893 1 2 -2 33 + 5194 347 1 Au 4 6 1 0 1 F pz 6.893 1 2 -2 34 + 5195 347 1 Au 5 6 1 1 1 F px 6.893 1 2 -2 35 + 5196 347 1 Au 6 5 2 -2 1 F dxy 6.237 1 2 -2 36 + 5197 347 1 Au 7 5 2 -1 1 F dyz 6.237 1 2 -2 37 + 5198 347 1 Au 8 5 2 0 1 F dz2 6.237 1 2 -2 38 + 5199 347 1 Au 9 5 2 1 1 F dxz 6.237 1 2 -2 39 + 5200 347 1 Au 10 5 2 2 1 F dx2-y2 6.237 1 2 -2 40 + 5201 347 1 Au 11 5 2 -2 2 F dxy 2.353 1 2 -2 41 + 5202 347 1 Au 12 5 2 -1 2 F dyz 2.353 1 2 -2 42 + 5203 347 1 Au 13 5 2 0 2 F dz2 2.353 1 2 -2 43 + 5204 347 1 Au 14 5 2 1 2 F dxz 2.353 1 2 -2 44 + 5205 347 1 Au 15 5 2 2 2 F dx2-y2 2.353 1 2 -2 45 + 5206 348 1 Au 1 6 0 0 1 F s 6.557 1 2 -2 46 + 5207 348 1 Au 2 6 0 0 2 F s 4.181 1 2 -2 47 + 5208 348 1 Au 3 6 1 -1 1 F py 6.893 1 2 -2 48 + 5209 348 1 Au 4 6 1 0 1 F pz 6.893 1 2 -2 49 + 5210 348 1 Au 5 6 1 1 1 F px 6.893 1 2 -2 50 + 5211 348 1 Au 6 5 2 -2 1 F dxy 6.237 1 2 -2 51 + 5212 348 1 Au 7 5 2 -1 1 F dyz 6.237 1 2 -2 52 + 5213 348 1 Au 8 5 2 0 1 F dz2 6.237 1 2 -2 53 + 5214 348 1 Au 9 5 2 1 1 F dxz 6.237 1 2 -2 54 + 5215 348 1 Au 10 5 2 2 1 F dx2-y2 6.237 1 2 -2 55 + 5216 348 1 Au 11 5 2 -2 2 F dxy 2.353 1 2 -2 56 + 5217 348 1 Au 12 5 2 -1 2 F dyz 2.353 1 2 -2 57 + 5218 348 1 Au 13 5 2 0 2 F dz2 2.353 1 2 -2 58 + 5219 348 1 Au 14 5 2 1 2 F dxz 2.353 1 2 -2 59 + 5220 348 1 Au 15 5 2 2 2 F dx2-y2 2.353 1 2 -2 60 + 5221 349 1 Au 1 6 0 0 1 F s 6.557 2 2 -2 1 + 5222 349 1 Au 2 6 0 0 2 F s 4.181 2 2 -2 2 + 5223 349 1 Au 3 6 1 -1 1 F py 6.893 2 2 -2 3 + 5224 349 1 Au 4 6 1 0 1 F pz 6.893 2 2 -2 4 + 5225 349 1 Au 5 6 1 1 1 F px 6.893 2 2 -2 5 + 5226 349 1 Au 6 5 2 -2 1 F dxy 6.237 2 2 -2 6 + 5227 349 1 Au 7 5 2 -1 1 F dyz 6.237 2 2 -2 7 + 5228 349 1 Au 8 5 2 0 1 F dz2 6.237 2 2 -2 8 + 5229 349 1 Au 9 5 2 1 1 F dxz 6.237 2 2 -2 9 + 5230 349 1 Au 10 5 2 2 1 F dx2-y2 6.237 2 2 -2 10 + 5231 349 1 Au 11 5 2 -2 2 F dxy 2.353 2 2 -2 11 + 5232 349 1 Au 12 5 2 -1 2 F dyz 2.353 2 2 -2 12 + 5233 349 1 Au 13 5 2 0 2 F dz2 2.353 2 2 -2 13 + 5234 349 1 Au 14 5 2 1 2 F dxz 2.353 2 2 -2 14 + 5235 349 1 Au 15 5 2 2 2 F dx2-y2 2.353 2 2 -2 15 + 5236 350 1 Au 1 6 0 0 1 F s 6.557 2 2 -2 16 + 5237 350 1 Au 2 6 0 0 2 F s 4.181 2 2 -2 17 + 5238 350 1 Au 3 6 1 -1 1 F py 6.893 2 2 -2 18 + 5239 350 1 Au 4 6 1 0 1 F pz 6.893 2 2 -2 19 + 5240 350 1 Au 5 6 1 1 1 F px 6.893 2 2 -2 20 + 5241 350 1 Au 6 5 2 -2 1 F dxy 6.237 2 2 -2 21 + 5242 350 1 Au 7 5 2 -1 1 F dyz 6.237 2 2 -2 22 + 5243 350 1 Au 8 5 2 0 1 F dz2 6.237 2 2 -2 23 + 5244 350 1 Au 9 5 2 1 1 F dxz 6.237 2 2 -2 24 + 5245 350 1 Au 10 5 2 2 1 F dx2-y2 6.237 2 2 -2 25 + 5246 350 1 Au 11 5 2 -2 2 F dxy 2.353 2 2 -2 26 + 5247 350 1 Au 12 5 2 -1 2 F dyz 2.353 2 2 -2 27 + 5248 350 1 Au 13 5 2 0 2 F dz2 2.353 2 2 -2 28 + 5249 350 1 Au 14 5 2 1 2 F dxz 2.353 2 2 -2 29 + 5250 350 1 Au 15 5 2 2 2 F dx2-y2 2.353 2 2 -2 30 + 5251 351 1 Au 1 6 0 0 1 F s 6.557 2 2 -2 31 + 5252 351 1 Au 2 6 0 0 2 F s 4.181 2 2 -2 32 + 5253 351 1 Au 3 6 1 -1 1 F py 6.893 2 2 -2 33 + 5254 351 1 Au 4 6 1 0 1 F pz 6.893 2 2 -2 34 + 5255 351 1 Au 5 6 1 1 1 F px 6.893 2 2 -2 35 + 5256 351 1 Au 6 5 2 -2 1 F dxy 6.237 2 2 -2 36 + 5257 351 1 Au 7 5 2 -1 1 F dyz 6.237 2 2 -2 37 + 5258 351 1 Au 8 5 2 0 1 F dz2 6.237 2 2 -2 38 + 5259 351 1 Au 9 5 2 1 1 F dxz 6.237 2 2 -2 39 + 5260 351 1 Au 10 5 2 2 1 F dx2-y2 6.237 2 2 -2 40 + 5261 351 1 Au 11 5 2 -2 2 F dxy 2.353 2 2 -2 41 + 5262 351 1 Au 12 5 2 -1 2 F dyz 2.353 2 2 -2 42 + 5263 351 1 Au 13 5 2 0 2 F dz2 2.353 2 2 -2 43 + 5264 351 1 Au 14 5 2 1 2 F dxz 2.353 2 2 -2 44 + 5265 351 1 Au 15 5 2 2 2 F dx2-y2 2.353 2 2 -2 45 + 5266 352 1 Au 1 6 0 0 1 F s 6.557 2 2 -2 46 + 5267 352 1 Au 2 6 0 0 2 F s 4.181 2 2 -2 47 + 5268 352 1 Au 3 6 1 -1 1 F py 6.893 2 2 -2 48 + 5269 352 1 Au 4 6 1 0 1 F pz 6.893 2 2 -2 49 + 5270 352 1 Au 5 6 1 1 1 F px 6.893 2 2 -2 50 + 5271 352 1 Au 6 5 2 -2 1 F dxy 6.237 2 2 -2 51 + 5272 352 1 Au 7 5 2 -1 1 F dyz 6.237 2 2 -2 52 + 5273 352 1 Au 8 5 2 0 1 F dz2 6.237 2 2 -2 53 + 5274 352 1 Au 9 5 2 1 1 F dxz 6.237 2 2 -2 54 + 5275 352 1 Au 10 5 2 2 1 F dx2-y2 6.237 2 2 -2 55 + 5276 352 1 Au 11 5 2 -2 2 F dxy 2.353 2 2 -2 56 + 5277 352 1 Au 12 5 2 -1 2 F dyz 2.353 2 2 -2 57 + 5278 352 1 Au 13 5 2 0 2 F dz2 2.353 2 2 -2 58 + 5279 352 1 Au 14 5 2 1 2 F dxz 2.353 2 2 -2 59 + 5280 352 1 Au 15 5 2 2 2 F dx2-y2 2.353 2 2 -2 60 + 5281 353 1 Au 1 6 0 0 1 F s 6.557 -2 2 -2 1 + 5282 353 1 Au 2 6 0 0 2 F s 4.181 -2 2 -2 2 + 5283 353 1 Au 3 6 1 -1 1 F py 6.893 -2 2 -2 3 + 5284 353 1 Au 4 6 1 0 1 F pz 6.893 -2 2 -2 4 + 5285 353 1 Au 5 6 1 1 1 F px 6.893 -2 2 -2 5 + 5286 353 1 Au 6 5 2 -2 1 F dxy 6.237 -2 2 -2 6 + 5287 353 1 Au 7 5 2 -1 1 F dyz 6.237 -2 2 -2 7 + 5288 353 1 Au 8 5 2 0 1 F dz2 6.237 -2 2 -2 8 + 5289 353 1 Au 9 5 2 1 1 F dxz 6.237 -2 2 -2 9 + 5290 353 1 Au 10 5 2 2 1 F dx2-y2 6.237 -2 2 -2 10 + 5291 353 1 Au 11 5 2 -2 2 F dxy 2.353 -2 2 -2 11 + 5292 353 1 Au 12 5 2 -1 2 F dyz 2.353 -2 2 -2 12 + 5293 353 1 Au 13 5 2 0 2 F dz2 2.353 -2 2 -2 13 + 5294 353 1 Au 14 5 2 1 2 F dxz 2.353 -2 2 -2 14 + 5295 353 1 Au 15 5 2 2 2 F dx2-y2 2.353 -2 2 -2 15 + 5296 354 1 Au 1 6 0 0 1 F s 6.557 -2 2 -2 16 + 5297 354 1 Au 2 6 0 0 2 F s 4.181 -2 2 -2 17 + 5298 354 1 Au 3 6 1 -1 1 F py 6.893 -2 2 -2 18 + 5299 354 1 Au 4 6 1 0 1 F pz 6.893 -2 2 -2 19 + 5300 354 1 Au 5 6 1 1 1 F px 6.893 -2 2 -2 20 + 5301 354 1 Au 6 5 2 -2 1 F dxy 6.237 -2 2 -2 21 + 5302 354 1 Au 7 5 2 -1 1 F dyz 6.237 -2 2 -2 22 + 5303 354 1 Au 8 5 2 0 1 F dz2 6.237 -2 2 -2 23 + 5304 354 1 Au 9 5 2 1 1 F dxz 6.237 -2 2 -2 24 + 5305 354 1 Au 10 5 2 2 1 F dx2-y2 6.237 -2 2 -2 25 + 5306 354 1 Au 11 5 2 -2 2 F dxy 2.353 -2 2 -2 26 + 5307 354 1 Au 12 5 2 -1 2 F dyz 2.353 -2 2 -2 27 + 5308 354 1 Au 13 5 2 0 2 F dz2 2.353 -2 2 -2 28 + 5309 354 1 Au 14 5 2 1 2 F dxz 2.353 -2 2 -2 29 + 5310 354 1 Au 15 5 2 2 2 F dx2-y2 2.353 -2 2 -2 30 + 5311 355 1 Au 1 6 0 0 1 F s 6.557 -2 2 -2 31 + 5312 355 1 Au 2 6 0 0 2 F s 4.181 -2 2 -2 32 + 5313 355 1 Au 3 6 1 -1 1 F py 6.893 -2 2 -2 33 + 5314 355 1 Au 4 6 1 0 1 F pz 6.893 -2 2 -2 34 + 5315 355 1 Au 5 6 1 1 1 F px 6.893 -2 2 -2 35 + 5316 355 1 Au 6 5 2 -2 1 F dxy 6.237 -2 2 -2 36 + 5317 355 1 Au 7 5 2 -1 1 F dyz 6.237 -2 2 -2 37 + 5318 355 1 Au 8 5 2 0 1 F dz2 6.237 -2 2 -2 38 + 5319 355 1 Au 9 5 2 1 1 F dxz 6.237 -2 2 -2 39 + 5320 355 1 Au 10 5 2 2 1 F dx2-y2 6.237 -2 2 -2 40 + 5321 355 1 Au 11 5 2 -2 2 F dxy 2.353 -2 2 -2 41 + 5322 355 1 Au 12 5 2 -1 2 F dyz 2.353 -2 2 -2 42 + 5323 355 1 Au 13 5 2 0 2 F dz2 2.353 -2 2 -2 43 + 5324 355 1 Au 14 5 2 1 2 F dxz 2.353 -2 2 -2 44 + 5325 355 1 Au 15 5 2 2 2 F dx2-y2 2.353 -2 2 -2 45 + 5326 356 1 Au 1 6 0 0 1 F s 6.557 -2 2 -2 46 + 5327 356 1 Au 2 6 0 0 2 F s 4.181 -2 2 -2 47 + 5328 356 1 Au 3 6 1 -1 1 F py 6.893 -2 2 -2 48 + 5329 356 1 Au 4 6 1 0 1 F pz 6.893 -2 2 -2 49 + 5330 356 1 Au 5 6 1 1 1 F px 6.893 -2 2 -2 50 + 5331 356 1 Au 6 5 2 -2 1 F dxy 6.237 -2 2 -2 51 + 5332 356 1 Au 7 5 2 -1 1 F dyz 6.237 -2 2 -2 52 + 5333 356 1 Au 8 5 2 0 1 F dz2 6.237 -2 2 -2 53 + 5334 356 1 Au 9 5 2 1 1 F dxz 6.237 -2 2 -2 54 + 5335 356 1 Au 10 5 2 2 1 F dx2-y2 6.237 -2 2 -2 55 + 5336 356 1 Au 11 5 2 -2 2 F dxy 2.353 -2 2 -2 56 + 5337 356 1 Au 12 5 2 -1 2 F dyz 2.353 -2 2 -2 57 + 5338 356 1 Au 13 5 2 0 2 F dz2 2.353 -2 2 -2 58 + 5339 356 1 Au 14 5 2 1 2 F dxz 2.353 -2 2 -2 59 + 5340 356 1 Au 15 5 2 2 2 F dx2-y2 2.353 -2 2 -2 60 + 5341 357 1 Au 1 6 0 0 1 F s 6.557 -1 2 -2 1 + 5342 357 1 Au 2 6 0 0 2 F s 4.181 -1 2 -2 2 + 5343 357 1 Au 3 6 1 -1 1 F py 6.893 -1 2 -2 3 + 5344 357 1 Au 4 6 1 0 1 F pz 6.893 -1 2 -2 4 + 5345 357 1 Au 5 6 1 1 1 F px 6.893 -1 2 -2 5 + 5346 357 1 Au 6 5 2 -2 1 F dxy 6.237 -1 2 -2 6 + 5347 357 1 Au 7 5 2 -1 1 F dyz 6.237 -1 2 -2 7 + 5348 357 1 Au 8 5 2 0 1 F dz2 6.237 -1 2 -2 8 + 5349 357 1 Au 9 5 2 1 1 F dxz 6.237 -1 2 -2 9 + 5350 357 1 Au 10 5 2 2 1 F dx2-y2 6.237 -1 2 -2 10 + 5351 357 1 Au 11 5 2 -2 2 F dxy 2.353 -1 2 -2 11 + 5352 357 1 Au 12 5 2 -1 2 F dyz 2.353 -1 2 -2 12 + 5353 357 1 Au 13 5 2 0 2 F dz2 2.353 -1 2 -2 13 + 5354 357 1 Au 14 5 2 1 2 F dxz 2.353 -1 2 -2 14 + 5355 357 1 Au 15 5 2 2 2 F dx2-y2 2.353 -1 2 -2 15 + 5356 358 1 Au 1 6 0 0 1 F s 6.557 -1 2 -2 16 + 5357 358 1 Au 2 6 0 0 2 F s 4.181 -1 2 -2 17 + 5358 358 1 Au 3 6 1 -1 1 F py 6.893 -1 2 -2 18 + 5359 358 1 Au 4 6 1 0 1 F pz 6.893 -1 2 -2 19 + 5360 358 1 Au 5 6 1 1 1 F px 6.893 -1 2 -2 20 + 5361 358 1 Au 6 5 2 -2 1 F dxy 6.237 -1 2 -2 21 + 5362 358 1 Au 7 5 2 -1 1 F dyz 6.237 -1 2 -2 22 + 5363 358 1 Au 8 5 2 0 1 F dz2 6.237 -1 2 -2 23 + 5364 358 1 Au 9 5 2 1 1 F dxz 6.237 -1 2 -2 24 + 5365 358 1 Au 10 5 2 2 1 F dx2-y2 6.237 -1 2 -2 25 + 5366 358 1 Au 11 5 2 -2 2 F dxy 2.353 -1 2 -2 26 + 5367 358 1 Au 12 5 2 -1 2 F dyz 2.353 -1 2 -2 27 + 5368 358 1 Au 13 5 2 0 2 F dz2 2.353 -1 2 -2 28 + 5369 358 1 Au 14 5 2 1 2 F dxz 2.353 -1 2 -2 29 + 5370 358 1 Au 15 5 2 2 2 F dx2-y2 2.353 -1 2 -2 30 + 5371 359 1 Au 1 6 0 0 1 F s 6.557 -1 2 -2 31 + 5372 359 1 Au 2 6 0 0 2 F s 4.181 -1 2 -2 32 + 5373 359 1 Au 3 6 1 -1 1 F py 6.893 -1 2 -2 33 + 5374 359 1 Au 4 6 1 0 1 F pz 6.893 -1 2 -2 34 + 5375 359 1 Au 5 6 1 1 1 F px 6.893 -1 2 -2 35 + 5376 359 1 Au 6 5 2 -2 1 F dxy 6.237 -1 2 -2 36 + 5377 359 1 Au 7 5 2 -1 1 F dyz 6.237 -1 2 -2 37 + 5378 359 1 Au 8 5 2 0 1 F dz2 6.237 -1 2 -2 38 + 5379 359 1 Au 9 5 2 1 1 F dxz 6.237 -1 2 -2 39 + 5380 359 1 Au 10 5 2 2 1 F dx2-y2 6.237 -1 2 -2 40 + 5381 359 1 Au 11 5 2 -2 2 F dxy 2.353 -1 2 -2 41 + 5382 359 1 Au 12 5 2 -1 2 F dyz 2.353 -1 2 -2 42 + 5383 359 1 Au 13 5 2 0 2 F dz2 2.353 -1 2 -2 43 + 5384 359 1 Au 14 5 2 1 2 F dxz 2.353 -1 2 -2 44 + 5385 359 1 Au 15 5 2 2 2 F dx2-y2 2.353 -1 2 -2 45 + 5386 360 1 Au 1 6 0 0 1 F s 6.557 -1 2 -2 46 + 5387 360 1 Au 2 6 0 0 2 F s 4.181 -1 2 -2 47 + 5388 360 1 Au 3 6 1 -1 1 F py 6.893 -1 2 -2 48 + 5389 360 1 Au 4 6 1 0 1 F pz 6.893 -1 2 -2 49 + 5390 360 1 Au 5 6 1 1 1 F px 6.893 -1 2 -2 50 + 5391 360 1 Au 6 5 2 -2 1 F dxy 6.237 -1 2 -2 51 + 5392 360 1 Au 7 5 2 -1 1 F dyz 6.237 -1 2 -2 52 + 5393 360 1 Au 8 5 2 0 1 F dz2 6.237 -1 2 -2 53 + 5394 360 1 Au 9 5 2 1 1 F dxz 6.237 -1 2 -2 54 + 5395 360 1 Au 10 5 2 2 1 F dx2-y2 6.237 -1 2 -2 55 + 5396 360 1 Au 11 5 2 -2 2 F dxy 2.353 -1 2 -2 56 + 5397 360 1 Au 12 5 2 -1 2 F dyz 2.353 -1 2 -2 57 + 5398 360 1 Au 13 5 2 0 2 F dz2 2.353 -1 2 -2 58 + 5399 360 1 Au 14 5 2 1 2 F dxz 2.353 -1 2 -2 59 + 5400 360 1 Au 15 5 2 2 2 F dx2-y2 2.353 -1 2 -2 60 + 5401 361 1 Au 1 6 0 0 1 F s 6.557 0 -2 -2 1 + 5402 361 1 Au 2 6 0 0 2 F s 4.181 0 -2 -2 2 + 5403 361 1 Au 3 6 1 -1 1 F py 6.893 0 -2 -2 3 + 5404 361 1 Au 4 6 1 0 1 F pz 6.893 0 -2 -2 4 + 5405 361 1 Au 5 6 1 1 1 F px 6.893 0 -2 -2 5 + 5406 361 1 Au 6 5 2 -2 1 F dxy 6.237 0 -2 -2 6 + 5407 361 1 Au 7 5 2 -1 1 F dyz 6.237 0 -2 -2 7 + 5408 361 1 Au 8 5 2 0 1 F dz2 6.237 0 -2 -2 8 + 5409 361 1 Au 9 5 2 1 1 F dxz 6.237 0 -2 -2 9 + 5410 361 1 Au 10 5 2 2 1 F dx2-y2 6.237 0 -2 -2 10 + 5411 361 1 Au 11 5 2 -2 2 F dxy 2.353 0 -2 -2 11 + 5412 361 1 Au 12 5 2 -1 2 F dyz 2.353 0 -2 -2 12 + 5413 361 1 Au 13 5 2 0 2 F dz2 2.353 0 -2 -2 13 + 5414 361 1 Au 14 5 2 1 2 F dxz 2.353 0 -2 -2 14 + 5415 361 1 Au 15 5 2 2 2 F dx2-y2 2.353 0 -2 -2 15 + 5416 362 1 Au 1 6 0 0 1 F s 6.557 0 -2 -2 16 + 5417 362 1 Au 2 6 0 0 2 F s 4.181 0 -2 -2 17 + 5418 362 1 Au 3 6 1 -1 1 F py 6.893 0 -2 -2 18 + 5419 362 1 Au 4 6 1 0 1 F pz 6.893 0 -2 -2 19 + 5420 362 1 Au 5 6 1 1 1 F px 6.893 0 -2 -2 20 + 5421 362 1 Au 6 5 2 -2 1 F dxy 6.237 0 -2 -2 21 + 5422 362 1 Au 7 5 2 -1 1 F dyz 6.237 0 -2 -2 22 + 5423 362 1 Au 8 5 2 0 1 F dz2 6.237 0 -2 -2 23 + 5424 362 1 Au 9 5 2 1 1 F dxz 6.237 0 -2 -2 24 + 5425 362 1 Au 10 5 2 2 1 F dx2-y2 6.237 0 -2 -2 25 + 5426 362 1 Au 11 5 2 -2 2 F dxy 2.353 0 -2 -2 26 + 5427 362 1 Au 12 5 2 -1 2 F dyz 2.353 0 -2 -2 27 + 5428 362 1 Au 13 5 2 0 2 F dz2 2.353 0 -2 -2 28 + 5429 362 1 Au 14 5 2 1 2 F dxz 2.353 0 -2 -2 29 + 5430 362 1 Au 15 5 2 2 2 F dx2-y2 2.353 0 -2 -2 30 + 5431 363 1 Au 1 6 0 0 1 F s 6.557 0 -2 -2 31 + 5432 363 1 Au 2 6 0 0 2 F s 4.181 0 -2 -2 32 + 5433 363 1 Au 3 6 1 -1 1 F py 6.893 0 -2 -2 33 + 5434 363 1 Au 4 6 1 0 1 F pz 6.893 0 -2 -2 34 + 5435 363 1 Au 5 6 1 1 1 F px 6.893 0 -2 -2 35 + 5436 363 1 Au 6 5 2 -2 1 F dxy 6.237 0 -2 -2 36 + 5437 363 1 Au 7 5 2 -1 1 F dyz 6.237 0 -2 -2 37 + 5438 363 1 Au 8 5 2 0 1 F dz2 6.237 0 -2 -2 38 + 5439 363 1 Au 9 5 2 1 1 F dxz 6.237 0 -2 -2 39 + 5440 363 1 Au 10 5 2 2 1 F dx2-y2 6.237 0 -2 -2 40 + 5441 363 1 Au 11 5 2 -2 2 F dxy 2.353 0 -2 -2 41 + 5442 363 1 Au 12 5 2 -1 2 F dyz 2.353 0 -2 -2 42 + 5443 363 1 Au 13 5 2 0 2 F dz2 2.353 0 -2 -2 43 + 5444 363 1 Au 14 5 2 1 2 F dxz 2.353 0 -2 -2 44 + 5445 363 1 Au 15 5 2 2 2 F dx2-y2 2.353 0 -2 -2 45 + 5446 364 1 Au 1 6 0 0 1 F s 6.557 0 -2 -2 46 + 5447 364 1 Au 2 6 0 0 2 F s 4.181 0 -2 -2 47 + 5448 364 1 Au 3 6 1 -1 1 F py 6.893 0 -2 -2 48 + 5449 364 1 Au 4 6 1 0 1 F pz 6.893 0 -2 -2 49 + 5450 364 1 Au 5 6 1 1 1 F px 6.893 0 -2 -2 50 + 5451 364 1 Au 6 5 2 -2 1 F dxy 6.237 0 -2 -2 51 + 5452 364 1 Au 7 5 2 -1 1 F dyz 6.237 0 -2 -2 52 + 5453 364 1 Au 8 5 2 0 1 F dz2 6.237 0 -2 -2 53 + 5454 364 1 Au 9 5 2 1 1 F dxz 6.237 0 -2 -2 54 + 5455 364 1 Au 10 5 2 2 1 F dx2-y2 6.237 0 -2 -2 55 + 5456 364 1 Au 11 5 2 -2 2 F dxy 2.353 0 -2 -2 56 + 5457 364 1 Au 12 5 2 -1 2 F dyz 2.353 0 -2 -2 57 + 5458 364 1 Au 13 5 2 0 2 F dz2 2.353 0 -2 -2 58 + 5459 364 1 Au 14 5 2 1 2 F dxz 2.353 0 -2 -2 59 + 5460 364 1 Au 15 5 2 2 2 F dx2-y2 2.353 0 -2 -2 60 + 5461 365 1 Au 1 6 0 0 1 F s 6.557 1 -2 -2 1 + 5462 365 1 Au 2 6 0 0 2 F s 4.181 1 -2 -2 2 + 5463 365 1 Au 3 6 1 -1 1 F py 6.893 1 -2 -2 3 + 5464 365 1 Au 4 6 1 0 1 F pz 6.893 1 -2 -2 4 + 5465 365 1 Au 5 6 1 1 1 F px 6.893 1 -2 -2 5 + 5466 365 1 Au 6 5 2 -2 1 F dxy 6.237 1 -2 -2 6 + 5467 365 1 Au 7 5 2 -1 1 F dyz 6.237 1 -2 -2 7 + 5468 365 1 Au 8 5 2 0 1 F dz2 6.237 1 -2 -2 8 + 5469 365 1 Au 9 5 2 1 1 F dxz 6.237 1 -2 -2 9 + 5470 365 1 Au 10 5 2 2 1 F dx2-y2 6.237 1 -2 -2 10 + 5471 365 1 Au 11 5 2 -2 2 F dxy 2.353 1 -2 -2 11 + 5472 365 1 Au 12 5 2 -1 2 F dyz 2.353 1 -2 -2 12 + 5473 365 1 Au 13 5 2 0 2 F dz2 2.353 1 -2 -2 13 + 5474 365 1 Au 14 5 2 1 2 F dxz 2.353 1 -2 -2 14 + 5475 365 1 Au 15 5 2 2 2 F dx2-y2 2.353 1 -2 -2 15 + 5476 366 1 Au 1 6 0 0 1 F s 6.557 1 -2 -2 16 + 5477 366 1 Au 2 6 0 0 2 F s 4.181 1 -2 -2 17 + 5478 366 1 Au 3 6 1 -1 1 F py 6.893 1 -2 -2 18 + 5479 366 1 Au 4 6 1 0 1 F pz 6.893 1 -2 -2 19 + 5480 366 1 Au 5 6 1 1 1 F px 6.893 1 -2 -2 20 + 5481 366 1 Au 6 5 2 -2 1 F dxy 6.237 1 -2 -2 21 + 5482 366 1 Au 7 5 2 -1 1 F dyz 6.237 1 -2 -2 22 + 5483 366 1 Au 8 5 2 0 1 F dz2 6.237 1 -2 -2 23 + 5484 366 1 Au 9 5 2 1 1 F dxz 6.237 1 -2 -2 24 + 5485 366 1 Au 10 5 2 2 1 F dx2-y2 6.237 1 -2 -2 25 + 5486 366 1 Au 11 5 2 -2 2 F dxy 2.353 1 -2 -2 26 + 5487 366 1 Au 12 5 2 -1 2 F dyz 2.353 1 -2 -2 27 + 5488 366 1 Au 13 5 2 0 2 F dz2 2.353 1 -2 -2 28 + 5489 366 1 Au 14 5 2 1 2 F dxz 2.353 1 -2 -2 29 + 5490 366 1 Au 15 5 2 2 2 F dx2-y2 2.353 1 -2 -2 30 + 5491 367 1 Au 1 6 0 0 1 F s 6.557 1 -2 -2 31 + 5492 367 1 Au 2 6 0 0 2 F s 4.181 1 -2 -2 32 + 5493 367 1 Au 3 6 1 -1 1 F py 6.893 1 -2 -2 33 + 5494 367 1 Au 4 6 1 0 1 F pz 6.893 1 -2 -2 34 + 5495 367 1 Au 5 6 1 1 1 F px 6.893 1 -2 -2 35 + 5496 367 1 Au 6 5 2 -2 1 F dxy 6.237 1 -2 -2 36 + 5497 367 1 Au 7 5 2 -1 1 F dyz 6.237 1 -2 -2 37 + 5498 367 1 Au 8 5 2 0 1 F dz2 6.237 1 -2 -2 38 + 5499 367 1 Au 9 5 2 1 1 F dxz 6.237 1 -2 -2 39 + 5500 367 1 Au 10 5 2 2 1 F dx2-y2 6.237 1 -2 -2 40 + 5501 367 1 Au 11 5 2 -2 2 F dxy 2.353 1 -2 -2 41 + 5502 367 1 Au 12 5 2 -1 2 F dyz 2.353 1 -2 -2 42 + 5503 367 1 Au 13 5 2 0 2 F dz2 2.353 1 -2 -2 43 + 5504 367 1 Au 14 5 2 1 2 F dxz 2.353 1 -2 -2 44 + 5505 367 1 Au 15 5 2 2 2 F dx2-y2 2.353 1 -2 -2 45 + 5506 368 1 Au 1 6 0 0 1 F s 6.557 1 -2 -2 46 + 5507 368 1 Au 2 6 0 0 2 F s 4.181 1 -2 -2 47 + 5508 368 1 Au 3 6 1 -1 1 F py 6.893 1 -2 -2 48 + 5509 368 1 Au 4 6 1 0 1 F pz 6.893 1 -2 -2 49 + 5510 368 1 Au 5 6 1 1 1 F px 6.893 1 -2 -2 50 + 5511 368 1 Au 6 5 2 -2 1 F dxy 6.237 1 -2 -2 51 + 5512 368 1 Au 7 5 2 -1 1 F dyz 6.237 1 -2 -2 52 + 5513 368 1 Au 8 5 2 0 1 F dz2 6.237 1 -2 -2 53 + 5514 368 1 Au 9 5 2 1 1 F dxz 6.237 1 -2 -2 54 + 5515 368 1 Au 10 5 2 2 1 F dx2-y2 6.237 1 -2 -2 55 + 5516 368 1 Au 11 5 2 -2 2 F dxy 2.353 1 -2 -2 56 + 5517 368 1 Au 12 5 2 -1 2 F dyz 2.353 1 -2 -2 57 + 5518 368 1 Au 13 5 2 0 2 F dz2 2.353 1 -2 -2 58 + 5519 368 1 Au 14 5 2 1 2 F dxz 2.353 1 -2 -2 59 + 5520 368 1 Au 15 5 2 2 2 F dx2-y2 2.353 1 -2 -2 60 + 5521 369 1 Au 1 6 0 0 1 F s 6.557 2 -2 -2 1 + 5522 369 1 Au 2 6 0 0 2 F s 4.181 2 -2 -2 2 + 5523 369 1 Au 3 6 1 -1 1 F py 6.893 2 -2 -2 3 + 5524 369 1 Au 4 6 1 0 1 F pz 6.893 2 -2 -2 4 + 5525 369 1 Au 5 6 1 1 1 F px 6.893 2 -2 -2 5 + 5526 369 1 Au 6 5 2 -2 1 F dxy 6.237 2 -2 -2 6 + 5527 369 1 Au 7 5 2 -1 1 F dyz 6.237 2 -2 -2 7 + 5528 369 1 Au 8 5 2 0 1 F dz2 6.237 2 -2 -2 8 + 5529 369 1 Au 9 5 2 1 1 F dxz 6.237 2 -2 -2 9 + 5530 369 1 Au 10 5 2 2 1 F dx2-y2 6.237 2 -2 -2 10 + 5531 369 1 Au 11 5 2 -2 2 F dxy 2.353 2 -2 -2 11 + 5532 369 1 Au 12 5 2 -1 2 F dyz 2.353 2 -2 -2 12 + 5533 369 1 Au 13 5 2 0 2 F dz2 2.353 2 -2 -2 13 + 5534 369 1 Au 14 5 2 1 2 F dxz 2.353 2 -2 -2 14 + 5535 369 1 Au 15 5 2 2 2 F dx2-y2 2.353 2 -2 -2 15 + 5536 370 1 Au 1 6 0 0 1 F s 6.557 2 -2 -2 16 + 5537 370 1 Au 2 6 0 0 2 F s 4.181 2 -2 -2 17 + 5538 370 1 Au 3 6 1 -1 1 F py 6.893 2 -2 -2 18 + 5539 370 1 Au 4 6 1 0 1 F pz 6.893 2 -2 -2 19 + 5540 370 1 Au 5 6 1 1 1 F px 6.893 2 -2 -2 20 + 5541 370 1 Au 6 5 2 -2 1 F dxy 6.237 2 -2 -2 21 + 5542 370 1 Au 7 5 2 -1 1 F dyz 6.237 2 -2 -2 22 + 5543 370 1 Au 8 5 2 0 1 F dz2 6.237 2 -2 -2 23 + 5544 370 1 Au 9 5 2 1 1 F dxz 6.237 2 -2 -2 24 + 5545 370 1 Au 10 5 2 2 1 F dx2-y2 6.237 2 -2 -2 25 + 5546 370 1 Au 11 5 2 -2 2 F dxy 2.353 2 -2 -2 26 + 5547 370 1 Au 12 5 2 -1 2 F dyz 2.353 2 -2 -2 27 + 5548 370 1 Au 13 5 2 0 2 F dz2 2.353 2 -2 -2 28 + 5549 370 1 Au 14 5 2 1 2 F dxz 2.353 2 -2 -2 29 + 5550 370 1 Au 15 5 2 2 2 F dx2-y2 2.353 2 -2 -2 30 + 5551 371 1 Au 1 6 0 0 1 F s 6.557 2 -2 -2 31 + 5552 371 1 Au 2 6 0 0 2 F s 4.181 2 -2 -2 32 + 5553 371 1 Au 3 6 1 -1 1 F py 6.893 2 -2 -2 33 + 5554 371 1 Au 4 6 1 0 1 F pz 6.893 2 -2 -2 34 + 5555 371 1 Au 5 6 1 1 1 F px 6.893 2 -2 -2 35 + 5556 371 1 Au 6 5 2 -2 1 F dxy 6.237 2 -2 -2 36 + 5557 371 1 Au 7 5 2 -1 1 F dyz 6.237 2 -2 -2 37 + 5558 371 1 Au 8 5 2 0 1 F dz2 6.237 2 -2 -2 38 + 5559 371 1 Au 9 5 2 1 1 F dxz 6.237 2 -2 -2 39 + 5560 371 1 Au 10 5 2 2 1 F dx2-y2 6.237 2 -2 -2 40 + 5561 371 1 Au 11 5 2 -2 2 F dxy 2.353 2 -2 -2 41 + 5562 371 1 Au 12 5 2 -1 2 F dyz 2.353 2 -2 -2 42 + 5563 371 1 Au 13 5 2 0 2 F dz2 2.353 2 -2 -2 43 + 5564 371 1 Au 14 5 2 1 2 F dxz 2.353 2 -2 -2 44 + 5565 371 1 Au 15 5 2 2 2 F dx2-y2 2.353 2 -2 -2 45 + 5566 372 1 Au 1 6 0 0 1 F s 6.557 2 -2 -2 46 + 5567 372 1 Au 2 6 0 0 2 F s 4.181 2 -2 -2 47 + 5568 372 1 Au 3 6 1 -1 1 F py 6.893 2 -2 -2 48 + 5569 372 1 Au 4 6 1 0 1 F pz 6.893 2 -2 -2 49 + 5570 372 1 Au 5 6 1 1 1 F px 6.893 2 -2 -2 50 + 5571 372 1 Au 6 5 2 -2 1 F dxy 6.237 2 -2 -2 51 + 5572 372 1 Au 7 5 2 -1 1 F dyz 6.237 2 -2 -2 52 + 5573 372 1 Au 8 5 2 0 1 F dz2 6.237 2 -2 -2 53 + 5574 372 1 Au 9 5 2 1 1 F dxz 6.237 2 -2 -2 54 + 5575 372 1 Au 10 5 2 2 1 F dx2-y2 6.237 2 -2 -2 55 + 5576 372 1 Au 11 5 2 -2 2 F dxy 2.353 2 -2 -2 56 + 5577 372 1 Au 12 5 2 -1 2 F dyz 2.353 2 -2 -2 57 + 5578 372 1 Au 13 5 2 0 2 F dz2 2.353 2 -2 -2 58 + 5579 372 1 Au 14 5 2 1 2 F dxz 2.353 2 -2 -2 59 + 5580 372 1 Au 15 5 2 2 2 F dx2-y2 2.353 2 -2 -2 60 + 5581 373 1 Au 1 6 0 0 1 F s 6.557 -2 -2 -2 1 + 5582 373 1 Au 2 6 0 0 2 F s 4.181 -2 -2 -2 2 + 5583 373 1 Au 3 6 1 -1 1 F py 6.893 -2 -2 -2 3 + 5584 373 1 Au 4 6 1 0 1 F pz 6.893 -2 -2 -2 4 + 5585 373 1 Au 5 6 1 1 1 F px 6.893 -2 -2 -2 5 + 5586 373 1 Au 6 5 2 -2 1 F dxy 6.237 -2 -2 -2 6 + 5587 373 1 Au 7 5 2 -1 1 F dyz 6.237 -2 -2 -2 7 + 5588 373 1 Au 8 5 2 0 1 F dz2 6.237 -2 -2 -2 8 + 5589 373 1 Au 9 5 2 1 1 F dxz 6.237 -2 -2 -2 9 + 5590 373 1 Au 10 5 2 2 1 F dx2-y2 6.237 -2 -2 -2 10 + 5591 373 1 Au 11 5 2 -2 2 F dxy 2.353 -2 -2 -2 11 + 5592 373 1 Au 12 5 2 -1 2 F dyz 2.353 -2 -2 -2 12 + 5593 373 1 Au 13 5 2 0 2 F dz2 2.353 -2 -2 -2 13 + 5594 373 1 Au 14 5 2 1 2 F dxz 2.353 -2 -2 -2 14 + 5595 373 1 Au 15 5 2 2 2 F dx2-y2 2.353 -2 -2 -2 15 + 5596 374 1 Au 1 6 0 0 1 F s 6.557 -2 -2 -2 16 + 5597 374 1 Au 2 6 0 0 2 F s 4.181 -2 -2 -2 17 + 5598 374 1 Au 3 6 1 -1 1 F py 6.893 -2 -2 -2 18 + 5599 374 1 Au 4 6 1 0 1 F pz 6.893 -2 -2 -2 19 + 5600 374 1 Au 5 6 1 1 1 F px 6.893 -2 -2 -2 20 + 5601 374 1 Au 6 5 2 -2 1 F dxy 6.237 -2 -2 -2 21 + 5602 374 1 Au 7 5 2 -1 1 F dyz 6.237 -2 -2 -2 22 + 5603 374 1 Au 8 5 2 0 1 F dz2 6.237 -2 -2 -2 23 + 5604 374 1 Au 9 5 2 1 1 F dxz 6.237 -2 -2 -2 24 + 5605 374 1 Au 10 5 2 2 1 F dx2-y2 6.237 -2 -2 -2 25 + 5606 374 1 Au 11 5 2 -2 2 F dxy 2.353 -2 -2 -2 26 + 5607 374 1 Au 12 5 2 -1 2 F dyz 2.353 -2 -2 -2 27 + 5608 374 1 Au 13 5 2 0 2 F dz2 2.353 -2 -2 -2 28 + 5609 374 1 Au 14 5 2 1 2 F dxz 2.353 -2 -2 -2 29 + 5610 374 1 Au 15 5 2 2 2 F dx2-y2 2.353 -2 -2 -2 30 + 5611 375 1 Au 1 6 0 0 1 F s 6.557 -2 -2 -2 31 + 5612 375 1 Au 2 6 0 0 2 F s 4.181 -2 -2 -2 32 + 5613 375 1 Au 3 6 1 -1 1 F py 6.893 -2 -2 -2 33 + 5614 375 1 Au 4 6 1 0 1 F pz 6.893 -2 -2 -2 34 + 5615 375 1 Au 5 6 1 1 1 F px 6.893 -2 -2 -2 35 + 5616 375 1 Au 6 5 2 -2 1 F dxy 6.237 -2 -2 -2 36 + 5617 375 1 Au 7 5 2 -1 1 F dyz 6.237 -2 -2 -2 37 + 5618 375 1 Au 8 5 2 0 1 F dz2 6.237 -2 -2 -2 38 + 5619 375 1 Au 9 5 2 1 1 F dxz 6.237 -2 -2 -2 39 + 5620 375 1 Au 10 5 2 2 1 F dx2-y2 6.237 -2 -2 -2 40 + 5621 375 1 Au 11 5 2 -2 2 F dxy 2.353 -2 -2 -2 41 + 5622 375 1 Au 12 5 2 -1 2 F dyz 2.353 -2 -2 -2 42 + 5623 375 1 Au 13 5 2 0 2 F dz2 2.353 -2 -2 -2 43 + 5624 375 1 Au 14 5 2 1 2 F dxz 2.353 -2 -2 -2 44 + 5625 375 1 Au 15 5 2 2 2 F dx2-y2 2.353 -2 -2 -2 45 + 5626 376 1 Au 1 6 0 0 1 F s 6.557 -2 -2 -2 46 + 5627 376 1 Au 2 6 0 0 2 F s 4.181 -2 -2 -2 47 + 5628 376 1 Au 3 6 1 -1 1 F py 6.893 -2 -2 -2 48 + 5629 376 1 Au 4 6 1 0 1 F pz 6.893 -2 -2 -2 49 + 5630 376 1 Au 5 6 1 1 1 F px 6.893 -2 -2 -2 50 + 5631 376 1 Au 6 5 2 -2 1 F dxy 6.237 -2 -2 -2 51 + 5632 376 1 Au 7 5 2 -1 1 F dyz 6.237 -2 -2 -2 52 + 5633 376 1 Au 8 5 2 0 1 F dz2 6.237 -2 -2 -2 53 + 5634 376 1 Au 9 5 2 1 1 F dxz 6.237 -2 -2 -2 54 + 5635 376 1 Au 10 5 2 2 1 F dx2-y2 6.237 -2 -2 -2 55 + 5636 376 1 Au 11 5 2 -2 2 F dxy 2.353 -2 -2 -2 56 + 5637 376 1 Au 12 5 2 -1 2 F dyz 2.353 -2 -2 -2 57 + 5638 376 1 Au 13 5 2 0 2 F dz2 2.353 -2 -2 -2 58 + 5639 376 1 Au 14 5 2 1 2 F dxz 2.353 -2 -2 -2 59 + 5640 376 1 Au 15 5 2 2 2 F dx2-y2 2.353 -2 -2 -2 60 + 5641 377 1 Au 1 6 0 0 1 F s 6.557 -1 -2 -2 1 + 5642 377 1 Au 2 6 0 0 2 F s 4.181 -1 -2 -2 2 + 5643 377 1 Au 3 6 1 -1 1 F py 6.893 -1 -2 -2 3 + 5644 377 1 Au 4 6 1 0 1 F pz 6.893 -1 -2 -2 4 + 5645 377 1 Au 5 6 1 1 1 F px 6.893 -1 -2 -2 5 + 5646 377 1 Au 6 5 2 -2 1 F dxy 6.237 -1 -2 -2 6 + 5647 377 1 Au 7 5 2 -1 1 F dyz 6.237 -1 -2 -2 7 + 5648 377 1 Au 8 5 2 0 1 F dz2 6.237 -1 -2 -2 8 + 5649 377 1 Au 9 5 2 1 1 F dxz 6.237 -1 -2 -2 9 + 5650 377 1 Au 10 5 2 2 1 F dx2-y2 6.237 -1 -2 -2 10 + 5651 377 1 Au 11 5 2 -2 2 F dxy 2.353 -1 -2 -2 11 + 5652 377 1 Au 12 5 2 -1 2 F dyz 2.353 -1 -2 -2 12 + 5653 377 1 Au 13 5 2 0 2 F dz2 2.353 -1 -2 -2 13 + 5654 377 1 Au 14 5 2 1 2 F dxz 2.353 -1 -2 -2 14 + 5655 377 1 Au 15 5 2 2 2 F dx2-y2 2.353 -1 -2 -2 15 + 5656 378 1 Au 1 6 0 0 1 F s 6.557 -1 -2 -2 16 + 5657 378 1 Au 2 6 0 0 2 F s 4.181 -1 -2 -2 17 + 5658 378 1 Au 3 6 1 -1 1 F py 6.893 -1 -2 -2 18 + 5659 378 1 Au 4 6 1 0 1 F pz 6.893 -1 -2 -2 19 + 5660 378 1 Au 5 6 1 1 1 F px 6.893 -1 -2 -2 20 + 5661 378 1 Au 6 5 2 -2 1 F dxy 6.237 -1 -2 -2 21 + 5662 378 1 Au 7 5 2 -1 1 F dyz 6.237 -1 -2 -2 22 + 5663 378 1 Au 8 5 2 0 1 F dz2 6.237 -1 -2 -2 23 + 5664 378 1 Au 9 5 2 1 1 F dxz 6.237 -1 -2 -2 24 + 5665 378 1 Au 10 5 2 2 1 F dx2-y2 6.237 -1 -2 -2 25 + 5666 378 1 Au 11 5 2 -2 2 F dxy 2.353 -1 -2 -2 26 + 5667 378 1 Au 12 5 2 -1 2 F dyz 2.353 -1 -2 -2 27 + 5668 378 1 Au 13 5 2 0 2 F dz2 2.353 -1 -2 -2 28 + 5669 378 1 Au 14 5 2 1 2 F dxz 2.353 -1 -2 -2 29 + 5670 378 1 Au 15 5 2 2 2 F dx2-y2 2.353 -1 -2 -2 30 + 5671 379 1 Au 1 6 0 0 1 F s 6.557 -1 -2 -2 31 + 5672 379 1 Au 2 6 0 0 2 F s 4.181 -1 -2 -2 32 + 5673 379 1 Au 3 6 1 -1 1 F py 6.893 -1 -2 -2 33 + 5674 379 1 Au 4 6 1 0 1 F pz 6.893 -1 -2 -2 34 + 5675 379 1 Au 5 6 1 1 1 F px 6.893 -1 -2 -2 35 + 5676 379 1 Au 6 5 2 -2 1 F dxy 6.237 -1 -2 -2 36 + 5677 379 1 Au 7 5 2 -1 1 F dyz 6.237 -1 -2 -2 37 + 5678 379 1 Au 8 5 2 0 1 F dz2 6.237 -1 -2 -2 38 + 5679 379 1 Au 9 5 2 1 1 F dxz 6.237 -1 -2 -2 39 + 5680 379 1 Au 10 5 2 2 1 F dx2-y2 6.237 -1 -2 -2 40 + 5681 379 1 Au 11 5 2 -2 2 F dxy 2.353 -1 -2 -2 41 + 5682 379 1 Au 12 5 2 -1 2 F dyz 2.353 -1 -2 -2 42 + 5683 379 1 Au 13 5 2 0 2 F dz2 2.353 -1 -2 -2 43 + 5684 379 1 Au 14 5 2 1 2 F dxz 2.353 -1 -2 -2 44 + 5685 379 1 Au 15 5 2 2 2 F dx2-y2 2.353 -1 -2 -2 45 + 5686 380 1 Au 1 6 0 0 1 F s 6.557 -1 -2 -2 46 + 5687 380 1 Au 2 6 0 0 2 F s 4.181 -1 -2 -2 47 + 5688 380 1 Au 3 6 1 -1 1 F py 6.893 -1 -2 -2 48 + 5689 380 1 Au 4 6 1 0 1 F pz 6.893 -1 -2 -2 49 + 5690 380 1 Au 5 6 1 1 1 F px 6.893 -1 -2 -2 50 + 5691 380 1 Au 6 5 2 -2 1 F dxy 6.237 -1 -2 -2 51 + 5692 380 1 Au 7 5 2 -1 1 F dyz 6.237 -1 -2 -2 52 + 5693 380 1 Au 8 5 2 0 1 F dz2 6.237 -1 -2 -2 53 + 5694 380 1 Au 9 5 2 1 1 F dxz 6.237 -1 -2 -2 54 + 5695 380 1 Au 10 5 2 2 1 F dx2-y2 6.237 -1 -2 -2 55 + 5696 380 1 Au 11 5 2 -2 2 F dxy 2.353 -1 -2 -2 56 + 5697 380 1 Au 12 5 2 -1 2 F dyz 2.353 -1 -2 -2 57 + 5698 380 1 Au 13 5 2 0 2 F dz2 2.353 -1 -2 -2 58 + 5699 380 1 Au 14 5 2 1 2 F dxz 2.353 -1 -2 -2 59 + 5700 380 1 Au 15 5 2 2 2 F dx2-y2 2.353 -1 -2 -2 60 + 5701 381 1 Au 1 6 0 0 1 F s 6.557 0 -1 -2 1 + 5702 381 1 Au 2 6 0 0 2 F s 4.181 0 -1 -2 2 + 5703 381 1 Au 3 6 1 -1 1 F py 6.893 0 -1 -2 3 + 5704 381 1 Au 4 6 1 0 1 F pz 6.893 0 -1 -2 4 + 5705 381 1 Au 5 6 1 1 1 F px 6.893 0 -1 -2 5 + 5706 381 1 Au 6 5 2 -2 1 F dxy 6.237 0 -1 -2 6 + 5707 381 1 Au 7 5 2 -1 1 F dyz 6.237 0 -1 -2 7 + 5708 381 1 Au 8 5 2 0 1 F dz2 6.237 0 -1 -2 8 + 5709 381 1 Au 9 5 2 1 1 F dxz 6.237 0 -1 -2 9 + 5710 381 1 Au 10 5 2 2 1 F dx2-y2 6.237 0 -1 -2 10 + 5711 381 1 Au 11 5 2 -2 2 F dxy 2.353 0 -1 -2 11 + 5712 381 1 Au 12 5 2 -1 2 F dyz 2.353 0 -1 -2 12 + 5713 381 1 Au 13 5 2 0 2 F dz2 2.353 0 -1 -2 13 + 5714 381 1 Au 14 5 2 1 2 F dxz 2.353 0 -1 -2 14 + 5715 381 1 Au 15 5 2 2 2 F dx2-y2 2.353 0 -1 -2 15 + 5716 382 1 Au 1 6 0 0 1 F s 6.557 0 -1 -2 16 + 5717 382 1 Au 2 6 0 0 2 F s 4.181 0 -1 -2 17 + 5718 382 1 Au 3 6 1 -1 1 F py 6.893 0 -1 -2 18 + 5719 382 1 Au 4 6 1 0 1 F pz 6.893 0 -1 -2 19 + 5720 382 1 Au 5 6 1 1 1 F px 6.893 0 -1 -2 20 + 5721 382 1 Au 6 5 2 -2 1 F dxy 6.237 0 -1 -2 21 + 5722 382 1 Au 7 5 2 -1 1 F dyz 6.237 0 -1 -2 22 + 5723 382 1 Au 8 5 2 0 1 F dz2 6.237 0 -1 -2 23 + 5724 382 1 Au 9 5 2 1 1 F dxz 6.237 0 -1 -2 24 + 5725 382 1 Au 10 5 2 2 1 F dx2-y2 6.237 0 -1 -2 25 + 5726 382 1 Au 11 5 2 -2 2 F dxy 2.353 0 -1 -2 26 + 5727 382 1 Au 12 5 2 -1 2 F dyz 2.353 0 -1 -2 27 + 5728 382 1 Au 13 5 2 0 2 F dz2 2.353 0 -1 -2 28 + 5729 382 1 Au 14 5 2 1 2 F dxz 2.353 0 -1 -2 29 + 5730 382 1 Au 15 5 2 2 2 F dx2-y2 2.353 0 -1 -2 30 + 5731 383 1 Au 1 6 0 0 1 F s 6.557 0 -1 -2 31 + 5732 383 1 Au 2 6 0 0 2 F s 4.181 0 -1 -2 32 + 5733 383 1 Au 3 6 1 -1 1 F py 6.893 0 -1 -2 33 + 5734 383 1 Au 4 6 1 0 1 F pz 6.893 0 -1 -2 34 + 5735 383 1 Au 5 6 1 1 1 F px 6.893 0 -1 -2 35 + 5736 383 1 Au 6 5 2 -2 1 F dxy 6.237 0 -1 -2 36 + 5737 383 1 Au 7 5 2 -1 1 F dyz 6.237 0 -1 -2 37 + 5738 383 1 Au 8 5 2 0 1 F dz2 6.237 0 -1 -2 38 + 5739 383 1 Au 9 5 2 1 1 F dxz 6.237 0 -1 -2 39 + 5740 383 1 Au 10 5 2 2 1 F dx2-y2 6.237 0 -1 -2 40 + 5741 383 1 Au 11 5 2 -2 2 F dxy 2.353 0 -1 -2 41 + 5742 383 1 Au 12 5 2 -1 2 F dyz 2.353 0 -1 -2 42 + 5743 383 1 Au 13 5 2 0 2 F dz2 2.353 0 -1 -2 43 + 5744 383 1 Au 14 5 2 1 2 F dxz 2.353 0 -1 -2 44 + 5745 383 1 Au 15 5 2 2 2 F dx2-y2 2.353 0 -1 -2 45 + 5746 384 1 Au 1 6 0 0 1 F s 6.557 0 -1 -2 46 + 5747 384 1 Au 2 6 0 0 2 F s 4.181 0 -1 -2 47 + 5748 384 1 Au 3 6 1 -1 1 F py 6.893 0 -1 -2 48 + 5749 384 1 Au 4 6 1 0 1 F pz 6.893 0 -1 -2 49 + 5750 384 1 Au 5 6 1 1 1 F px 6.893 0 -1 -2 50 + 5751 384 1 Au 6 5 2 -2 1 F dxy 6.237 0 -1 -2 51 + 5752 384 1 Au 7 5 2 -1 1 F dyz 6.237 0 -1 -2 52 + 5753 384 1 Au 8 5 2 0 1 F dz2 6.237 0 -1 -2 53 + 5754 384 1 Au 9 5 2 1 1 F dxz 6.237 0 -1 -2 54 + 5755 384 1 Au 10 5 2 2 1 F dx2-y2 6.237 0 -1 -2 55 + 5756 384 1 Au 11 5 2 -2 2 F dxy 2.353 0 -1 -2 56 + 5757 384 1 Au 12 5 2 -1 2 F dyz 2.353 0 -1 -2 57 + 5758 384 1 Au 13 5 2 0 2 F dz2 2.353 0 -1 -2 58 + 5759 384 1 Au 14 5 2 1 2 F dxz 2.353 0 -1 -2 59 + 5760 384 1 Au 15 5 2 2 2 F dx2-y2 2.353 0 -1 -2 60 + 5761 385 1 Au 1 6 0 0 1 F s 6.557 1 -1 -2 1 + 5762 385 1 Au 2 6 0 0 2 F s 4.181 1 -1 -2 2 + 5763 385 1 Au 3 6 1 -1 1 F py 6.893 1 -1 -2 3 + 5764 385 1 Au 4 6 1 0 1 F pz 6.893 1 -1 -2 4 + 5765 385 1 Au 5 6 1 1 1 F px 6.893 1 -1 -2 5 + 5766 385 1 Au 6 5 2 -2 1 F dxy 6.237 1 -1 -2 6 + 5767 385 1 Au 7 5 2 -1 1 F dyz 6.237 1 -1 -2 7 + 5768 385 1 Au 8 5 2 0 1 F dz2 6.237 1 -1 -2 8 + 5769 385 1 Au 9 5 2 1 1 F dxz 6.237 1 -1 -2 9 + 5770 385 1 Au 10 5 2 2 1 F dx2-y2 6.237 1 -1 -2 10 + 5771 385 1 Au 11 5 2 -2 2 F dxy 2.353 1 -1 -2 11 + 5772 385 1 Au 12 5 2 -1 2 F dyz 2.353 1 -1 -2 12 + 5773 385 1 Au 13 5 2 0 2 F dz2 2.353 1 -1 -2 13 + 5774 385 1 Au 14 5 2 1 2 F dxz 2.353 1 -1 -2 14 + 5775 385 1 Au 15 5 2 2 2 F dx2-y2 2.353 1 -1 -2 15 + 5776 386 1 Au 1 6 0 0 1 F s 6.557 1 -1 -2 16 + 5777 386 1 Au 2 6 0 0 2 F s 4.181 1 -1 -2 17 + 5778 386 1 Au 3 6 1 -1 1 F py 6.893 1 -1 -2 18 + 5779 386 1 Au 4 6 1 0 1 F pz 6.893 1 -1 -2 19 + 5780 386 1 Au 5 6 1 1 1 F px 6.893 1 -1 -2 20 + 5781 386 1 Au 6 5 2 -2 1 F dxy 6.237 1 -1 -2 21 + 5782 386 1 Au 7 5 2 -1 1 F dyz 6.237 1 -1 -2 22 + 5783 386 1 Au 8 5 2 0 1 F dz2 6.237 1 -1 -2 23 + 5784 386 1 Au 9 5 2 1 1 F dxz 6.237 1 -1 -2 24 + 5785 386 1 Au 10 5 2 2 1 F dx2-y2 6.237 1 -1 -2 25 + 5786 386 1 Au 11 5 2 -2 2 F dxy 2.353 1 -1 -2 26 + 5787 386 1 Au 12 5 2 -1 2 F dyz 2.353 1 -1 -2 27 + 5788 386 1 Au 13 5 2 0 2 F dz2 2.353 1 -1 -2 28 + 5789 386 1 Au 14 5 2 1 2 F dxz 2.353 1 -1 -2 29 + 5790 386 1 Au 15 5 2 2 2 F dx2-y2 2.353 1 -1 -2 30 + 5791 387 1 Au 1 6 0 0 1 F s 6.557 1 -1 -2 31 + 5792 387 1 Au 2 6 0 0 2 F s 4.181 1 -1 -2 32 + 5793 387 1 Au 3 6 1 -1 1 F py 6.893 1 -1 -2 33 + 5794 387 1 Au 4 6 1 0 1 F pz 6.893 1 -1 -2 34 + 5795 387 1 Au 5 6 1 1 1 F px 6.893 1 -1 -2 35 + 5796 387 1 Au 6 5 2 -2 1 F dxy 6.237 1 -1 -2 36 + 5797 387 1 Au 7 5 2 -1 1 F dyz 6.237 1 -1 -2 37 + 5798 387 1 Au 8 5 2 0 1 F dz2 6.237 1 -1 -2 38 + 5799 387 1 Au 9 5 2 1 1 F dxz 6.237 1 -1 -2 39 + 5800 387 1 Au 10 5 2 2 1 F dx2-y2 6.237 1 -1 -2 40 + 5801 387 1 Au 11 5 2 -2 2 F dxy 2.353 1 -1 -2 41 + 5802 387 1 Au 12 5 2 -1 2 F dyz 2.353 1 -1 -2 42 + 5803 387 1 Au 13 5 2 0 2 F dz2 2.353 1 -1 -2 43 + 5804 387 1 Au 14 5 2 1 2 F dxz 2.353 1 -1 -2 44 + 5805 387 1 Au 15 5 2 2 2 F dx2-y2 2.353 1 -1 -2 45 + 5806 388 1 Au 1 6 0 0 1 F s 6.557 1 -1 -2 46 + 5807 388 1 Au 2 6 0 0 2 F s 4.181 1 -1 -2 47 + 5808 388 1 Au 3 6 1 -1 1 F py 6.893 1 -1 -2 48 + 5809 388 1 Au 4 6 1 0 1 F pz 6.893 1 -1 -2 49 + 5810 388 1 Au 5 6 1 1 1 F px 6.893 1 -1 -2 50 + 5811 388 1 Au 6 5 2 -2 1 F dxy 6.237 1 -1 -2 51 + 5812 388 1 Au 7 5 2 -1 1 F dyz 6.237 1 -1 -2 52 + 5813 388 1 Au 8 5 2 0 1 F dz2 6.237 1 -1 -2 53 + 5814 388 1 Au 9 5 2 1 1 F dxz 6.237 1 -1 -2 54 + 5815 388 1 Au 10 5 2 2 1 F dx2-y2 6.237 1 -1 -2 55 + 5816 388 1 Au 11 5 2 -2 2 F dxy 2.353 1 -1 -2 56 + 5817 388 1 Au 12 5 2 -1 2 F dyz 2.353 1 -1 -2 57 + 5818 388 1 Au 13 5 2 0 2 F dz2 2.353 1 -1 -2 58 + 5819 388 1 Au 14 5 2 1 2 F dxz 2.353 1 -1 -2 59 + 5820 388 1 Au 15 5 2 2 2 F dx2-y2 2.353 1 -1 -2 60 + 5821 389 1 Au 1 6 0 0 1 F s 6.557 2 -1 -2 1 + 5822 389 1 Au 2 6 0 0 2 F s 4.181 2 -1 -2 2 + 5823 389 1 Au 3 6 1 -1 1 F py 6.893 2 -1 -2 3 + 5824 389 1 Au 4 6 1 0 1 F pz 6.893 2 -1 -2 4 + 5825 389 1 Au 5 6 1 1 1 F px 6.893 2 -1 -2 5 + 5826 389 1 Au 6 5 2 -2 1 F dxy 6.237 2 -1 -2 6 + 5827 389 1 Au 7 5 2 -1 1 F dyz 6.237 2 -1 -2 7 + 5828 389 1 Au 8 5 2 0 1 F dz2 6.237 2 -1 -2 8 + 5829 389 1 Au 9 5 2 1 1 F dxz 6.237 2 -1 -2 9 + 5830 389 1 Au 10 5 2 2 1 F dx2-y2 6.237 2 -1 -2 10 + 5831 389 1 Au 11 5 2 -2 2 F dxy 2.353 2 -1 -2 11 + 5832 389 1 Au 12 5 2 -1 2 F dyz 2.353 2 -1 -2 12 + 5833 389 1 Au 13 5 2 0 2 F dz2 2.353 2 -1 -2 13 + 5834 389 1 Au 14 5 2 1 2 F dxz 2.353 2 -1 -2 14 + 5835 389 1 Au 15 5 2 2 2 F dx2-y2 2.353 2 -1 -2 15 + 5836 390 1 Au 1 6 0 0 1 F s 6.557 2 -1 -2 16 + 5837 390 1 Au 2 6 0 0 2 F s 4.181 2 -1 -2 17 + 5838 390 1 Au 3 6 1 -1 1 F py 6.893 2 -1 -2 18 + 5839 390 1 Au 4 6 1 0 1 F pz 6.893 2 -1 -2 19 + 5840 390 1 Au 5 6 1 1 1 F px 6.893 2 -1 -2 20 + 5841 390 1 Au 6 5 2 -2 1 F dxy 6.237 2 -1 -2 21 + 5842 390 1 Au 7 5 2 -1 1 F dyz 6.237 2 -1 -2 22 + 5843 390 1 Au 8 5 2 0 1 F dz2 6.237 2 -1 -2 23 + 5844 390 1 Au 9 5 2 1 1 F dxz 6.237 2 -1 -2 24 + 5845 390 1 Au 10 5 2 2 1 F dx2-y2 6.237 2 -1 -2 25 + 5846 390 1 Au 11 5 2 -2 2 F dxy 2.353 2 -1 -2 26 + 5847 390 1 Au 12 5 2 -1 2 F dyz 2.353 2 -1 -2 27 + 5848 390 1 Au 13 5 2 0 2 F dz2 2.353 2 -1 -2 28 + 5849 390 1 Au 14 5 2 1 2 F dxz 2.353 2 -1 -2 29 + 5850 390 1 Au 15 5 2 2 2 F dx2-y2 2.353 2 -1 -2 30 + 5851 391 1 Au 1 6 0 0 1 F s 6.557 2 -1 -2 31 + 5852 391 1 Au 2 6 0 0 2 F s 4.181 2 -1 -2 32 + 5853 391 1 Au 3 6 1 -1 1 F py 6.893 2 -1 -2 33 + 5854 391 1 Au 4 6 1 0 1 F pz 6.893 2 -1 -2 34 + 5855 391 1 Au 5 6 1 1 1 F px 6.893 2 -1 -2 35 + 5856 391 1 Au 6 5 2 -2 1 F dxy 6.237 2 -1 -2 36 + 5857 391 1 Au 7 5 2 -1 1 F dyz 6.237 2 -1 -2 37 + 5858 391 1 Au 8 5 2 0 1 F dz2 6.237 2 -1 -2 38 + 5859 391 1 Au 9 5 2 1 1 F dxz 6.237 2 -1 -2 39 + 5860 391 1 Au 10 5 2 2 1 F dx2-y2 6.237 2 -1 -2 40 + 5861 391 1 Au 11 5 2 -2 2 F dxy 2.353 2 -1 -2 41 + 5862 391 1 Au 12 5 2 -1 2 F dyz 2.353 2 -1 -2 42 + 5863 391 1 Au 13 5 2 0 2 F dz2 2.353 2 -1 -2 43 + 5864 391 1 Au 14 5 2 1 2 F dxz 2.353 2 -1 -2 44 + 5865 391 1 Au 15 5 2 2 2 F dx2-y2 2.353 2 -1 -2 45 + 5866 392 1 Au 1 6 0 0 1 F s 6.557 2 -1 -2 46 + 5867 392 1 Au 2 6 0 0 2 F s 4.181 2 -1 -2 47 + 5868 392 1 Au 3 6 1 -1 1 F py 6.893 2 -1 -2 48 + 5869 392 1 Au 4 6 1 0 1 F pz 6.893 2 -1 -2 49 + 5870 392 1 Au 5 6 1 1 1 F px 6.893 2 -1 -2 50 + 5871 392 1 Au 6 5 2 -2 1 F dxy 6.237 2 -1 -2 51 + 5872 392 1 Au 7 5 2 -1 1 F dyz 6.237 2 -1 -2 52 + 5873 392 1 Au 8 5 2 0 1 F dz2 6.237 2 -1 -2 53 + 5874 392 1 Au 9 5 2 1 1 F dxz 6.237 2 -1 -2 54 + 5875 392 1 Au 10 5 2 2 1 F dx2-y2 6.237 2 -1 -2 55 + 5876 392 1 Au 11 5 2 -2 2 F dxy 2.353 2 -1 -2 56 + 5877 392 1 Au 12 5 2 -1 2 F dyz 2.353 2 -1 -2 57 + 5878 392 1 Au 13 5 2 0 2 F dz2 2.353 2 -1 -2 58 + 5879 392 1 Au 14 5 2 1 2 F dxz 2.353 2 -1 -2 59 + 5880 392 1 Au 15 5 2 2 2 F dx2-y2 2.353 2 -1 -2 60 + 5881 393 1 Au 1 6 0 0 1 F s 6.557 -2 -1 -2 1 + 5882 393 1 Au 2 6 0 0 2 F s 4.181 -2 -1 -2 2 + 5883 393 1 Au 3 6 1 -1 1 F py 6.893 -2 -1 -2 3 + 5884 393 1 Au 4 6 1 0 1 F pz 6.893 -2 -1 -2 4 + 5885 393 1 Au 5 6 1 1 1 F px 6.893 -2 -1 -2 5 + 5886 393 1 Au 6 5 2 -2 1 F dxy 6.237 -2 -1 -2 6 + 5887 393 1 Au 7 5 2 -1 1 F dyz 6.237 -2 -1 -2 7 + 5888 393 1 Au 8 5 2 0 1 F dz2 6.237 -2 -1 -2 8 + 5889 393 1 Au 9 5 2 1 1 F dxz 6.237 -2 -1 -2 9 + 5890 393 1 Au 10 5 2 2 1 F dx2-y2 6.237 -2 -1 -2 10 + 5891 393 1 Au 11 5 2 -2 2 F dxy 2.353 -2 -1 -2 11 + 5892 393 1 Au 12 5 2 -1 2 F dyz 2.353 -2 -1 -2 12 + 5893 393 1 Au 13 5 2 0 2 F dz2 2.353 -2 -1 -2 13 + 5894 393 1 Au 14 5 2 1 2 F dxz 2.353 -2 -1 -2 14 + 5895 393 1 Au 15 5 2 2 2 F dx2-y2 2.353 -2 -1 -2 15 + 5896 394 1 Au 1 6 0 0 1 F s 6.557 -2 -1 -2 16 + 5897 394 1 Au 2 6 0 0 2 F s 4.181 -2 -1 -2 17 + 5898 394 1 Au 3 6 1 -1 1 F py 6.893 -2 -1 -2 18 + 5899 394 1 Au 4 6 1 0 1 F pz 6.893 -2 -1 -2 19 + 5900 394 1 Au 5 6 1 1 1 F px 6.893 -2 -1 -2 20 + 5901 394 1 Au 6 5 2 -2 1 F dxy 6.237 -2 -1 -2 21 + 5902 394 1 Au 7 5 2 -1 1 F dyz 6.237 -2 -1 -2 22 + 5903 394 1 Au 8 5 2 0 1 F dz2 6.237 -2 -1 -2 23 + 5904 394 1 Au 9 5 2 1 1 F dxz 6.237 -2 -1 -2 24 + 5905 394 1 Au 10 5 2 2 1 F dx2-y2 6.237 -2 -1 -2 25 + 5906 394 1 Au 11 5 2 -2 2 F dxy 2.353 -2 -1 -2 26 + 5907 394 1 Au 12 5 2 -1 2 F dyz 2.353 -2 -1 -2 27 + 5908 394 1 Au 13 5 2 0 2 F dz2 2.353 -2 -1 -2 28 + 5909 394 1 Au 14 5 2 1 2 F dxz 2.353 -2 -1 -2 29 + 5910 394 1 Au 15 5 2 2 2 F dx2-y2 2.353 -2 -1 -2 30 + 5911 395 1 Au 1 6 0 0 1 F s 6.557 -2 -1 -2 31 + 5912 395 1 Au 2 6 0 0 2 F s 4.181 -2 -1 -2 32 + 5913 395 1 Au 3 6 1 -1 1 F py 6.893 -2 -1 -2 33 + 5914 395 1 Au 4 6 1 0 1 F pz 6.893 -2 -1 -2 34 + 5915 395 1 Au 5 6 1 1 1 F px 6.893 -2 -1 -2 35 + 5916 395 1 Au 6 5 2 -2 1 F dxy 6.237 -2 -1 -2 36 + 5917 395 1 Au 7 5 2 -1 1 F dyz 6.237 -2 -1 -2 37 + 5918 395 1 Au 8 5 2 0 1 F dz2 6.237 -2 -1 -2 38 + 5919 395 1 Au 9 5 2 1 1 F dxz 6.237 -2 -1 -2 39 + 5920 395 1 Au 10 5 2 2 1 F dx2-y2 6.237 -2 -1 -2 40 + 5921 395 1 Au 11 5 2 -2 2 F dxy 2.353 -2 -1 -2 41 + 5922 395 1 Au 12 5 2 -1 2 F dyz 2.353 -2 -1 -2 42 + 5923 395 1 Au 13 5 2 0 2 F dz2 2.353 -2 -1 -2 43 + 5924 395 1 Au 14 5 2 1 2 F dxz 2.353 -2 -1 -2 44 + 5925 395 1 Au 15 5 2 2 2 F dx2-y2 2.353 -2 -1 -2 45 + 5926 396 1 Au 1 6 0 0 1 F s 6.557 -2 -1 -2 46 + 5927 396 1 Au 2 6 0 0 2 F s 4.181 -2 -1 -2 47 + 5928 396 1 Au 3 6 1 -1 1 F py 6.893 -2 -1 -2 48 + 5929 396 1 Au 4 6 1 0 1 F pz 6.893 -2 -1 -2 49 + 5930 396 1 Au 5 6 1 1 1 F px 6.893 -2 -1 -2 50 + 5931 396 1 Au 6 5 2 -2 1 F dxy 6.237 -2 -1 -2 51 + 5932 396 1 Au 7 5 2 -1 1 F dyz 6.237 -2 -1 -2 52 + 5933 396 1 Au 8 5 2 0 1 F dz2 6.237 -2 -1 -2 53 + 5934 396 1 Au 9 5 2 1 1 F dxz 6.237 -2 -1 -2 54 + 5935 396 1 Au 10 5 2 2 1 F dx2-y2 6.237 -2 -1 -2 55 + 5936 396 1 Au 11 5 2 -2 2 F dxy 2.353 -2 -1 -2 56 + 5937 396 1 Au 12 5 2 -1 2 F dyz 2.353 -2 -1 -2 57 + 5938 396 1 Au 13 5 2 0 2 F dz2 2.353 -2 -1 -2 58 + 5939 396 1 Au 14 5 2 1 2 F dxz 2.353 -2 -1 -2 59 + 5940 396 1 Au 15 5 2 2 2 F dx2-y2 2.353 -2 -1 -2 60 + 5941 397 1 Au 1 6 0 0 1 F s 6.557 -1 -1 -2 1 + 5942 397 1 Au 2 6 0 0 2 F s 4.181 -1 -1 -2 2 + 5943 397 1 Au 3 6 1 -1 1 F py 6.893 -1 -1 -2 3 + 5944 397 1 Au 4 6 1 0 1 F pz 6.893 -1 -1 -2 4 + 5945 397 1 Au 5 6 1 1 1 F px 6.893 -1 -1 -2 5 + 5946 397 1 Au 6 5 2 -2 1 F dxy 6.237 -1 -1 -2 6 + 5947 397 1 Au 7 5 2 -1 1 F dyz 6.237 -1 -1 -2 7 + 5948 397 1 Au 8 5 2 0 1 F dz2 6.237 -1 -1 -2 8 + 5949 397 1 Au 9 5 2 1 1 F dxz 6.237 -1 -1 -2 9 + 5950 397 1 Au 10 5 2 2 1 F dx2-y2 6.237 -1 -1 -2 10 + 5951 397 1 Au 11 5 2 -2 2 F dxy 2.353 -1 -1 -2 11 + 5952 397 1 Au 12 5 2 -1 2 F dyz 2.353 -1 -1 -2 12 + 5953 397 1 Au 13 5 2 0 2 F dz2 2.353 -1 -1 -2 13 + 5954 397 1 Au 14 5 2 1 2 F dxz 2.353 -1 -1 -2 14 + 5955 397 1 Au 15 5 2 2 2 F dx2-y2 2.353 -1 -1 -2 15 + 5956 398 1 Au 1 6 0 0 1 F s 6.557 -1 -1 -2 16 + 5957 398 1 Au 2 6 0 0 2 F s 4.181 -1 -1 -2 17 + 5958 398 1 Au 3 6 1 -1 1 F py 6.893 -1 -1 -2 18 + 5959 398 1 Au 4 6 1 0 1 F pz 6.893 -1 -1 -2 19 + 5960 398 1 Au 5 6 1 1 1 F px 6.893 -1 -1 -2 20 + 5961 398 1 Au 6 5 2 -2 1 F dxy 6.237 -1 -1 -2 21 + 5962 398 1 Au 7 5 2 -1 1 F dyz 6.237 -1 -1 -2 22 + 5963 398 1 Au 8 5 2 0 1 F dz2 6.237 -1 -1 -2 23 + 5964 398 1 Au 9 5 2 1 1 F dxz 6.237 -1 -1 -2 24 + 5965 398 1 Au 10 5 2 2 1 F dx2-y2 6.237 -1 -1 -2 25 + 5966 398 1 Au 11 5 2 -2 2 F dxy 2.353 -1 -1 -2 26 + 5967 398 1 Au 12 5 2 -1 2 F dyz 2.353 -1 -1 -2 27 + 5968 398 1 Au 13 5 2 0 2 F dz2 2.353 -1 -1 -2 28 + 5969 398 1 Au 14 5 2 1 2 F dxz 2.353 -1 -1 -2 29 + 5970 398 1 Au 15 5 2 2 2 F dx2-y2 2.353 -1 -1 -2 30 + 5971 399 1 Au 1 6 0 0 1 F s 6.557 -1 -1 -2 31 + 5972 399 1 Au 2 6 0 0 2 F s 4.181 -1 -1 -2 32 + 5973 399 1 Au 3 6 1 -1 1 F py 6.893 -1 -1 -2 33 + 5974 399 1 Au 4 6 1 0 1 F pz 6.893 -1 -1 -2 34 + 5975 399 1 Au 5 6 1 1 1 F px 6.893 -1 -1 -2 35 + 5976 399 1 Au 6 5 2 -2 1 F dxy 6.237 -1 -1 -2 36 + 5977 399 1 Au 7 5 2 -1 1 F dyz 6.237 -1 -1 -2 37 + 5978 399 1 Au 8 5 2 0 1 F dz2 6.237 -1 -1 -2 38 + 5979 399 1 Au 9 5 2 1 1 F dxz 6.237 -1 -1 -2 39 + 5980 399 1 Au 10 5 2 2 1 F dx2-y2 6.237 -1 -1 -2 40 + 5981 399 1 Au 11 5 2 -2 2 F dxy 2.353 -1 -1 -2 41 + 5982 399 1 Au 12 5 2 -1 2 F dyz 2.353 -1 -1 -2 42 + 5983 399 1 Au 13 5 2 0 2 F dz2 2.353 -1 -1 -2 43 + 5984 399 1 Au 14 5 2 1 2 F dxz 2.353 -1 -1 -2 44 + 5985 399 1 Au 15 5 2 2 2 F dx2-y2 2.353 -1 -1 -2 45 + 5986 400 1 Au 1 6 0 0 1 F s 6.557 -1 -1 -2 46 + 5987 400 1 Au 2 6 0 0 2 F s 4.181 -1 -1 -2 47 + 5988 400 1 Au 3 6 1 -1 1 F py 6.893 -1 -1 -2 48 + 5989 400 1 Au 4 6 1 0 1 F pz 6.893 -1 -1 -2 49 + 5990 400 1 Au 5 6 1 1 1 F px 6.893 -1 -1 -2 50 + 5991 400 1 Au 6 5 2 -2 1 F dxy 6.237 -1 -1 -2 51 + 5992 400 1 Au 7 5 2 -1 1 F dyz 6.237 -1 -1 -2 52 + 5993 400 1 Au 8 5 2 0 1 F dz2 6.237 -1 -1 -2 53 + 5994 400 1 Au 9 5 2 1 1 F dxz 6.237 -1 -1 -2 54 + 5995 400 1 Au 10 5 2 2 1 F dx2-y2 6.237 -1 -1 -2 55 + 5996 400 1 Au 11 5 2 -2 2 F dxy 2.353 -1 -1 -2 56 + 5997 400 1 Au 12 5 2 -1 2 F dyz 2.353 -1 -1 -2 57 + 5998 400 1 Au 13 5 2 0 2 F dz2 2.353 -1 -1 -2 58 + 5999 400 1 Au 14 5 2 1 2 F dxz 2.353 -1 -1 -2 59 + 6000 400 1 Au 15 5 2 2 2 F dx2-y2 2.353 -1 -1 -2 60 + 6001 401 1 Au 1 6 0 0 1 F s 6.557 0 0 -1 1 + 6002 401 1 Au 2 6 0 0 2 F s 4.181 0 0 -1 2 + 6003 401 1 Au 3 6 1 -1 1 F py 6.893 0 0 -1 3 + 6004 401 1 Au 4 6 1 0 1 F pz 6.893 0 0 -1 4 + 6005 401 1 Au 5 6 1 1 1 F px 6.893 0 0 -1 5 + 6006 401 1 Au 6 5 2 -2 1 F dxy 6.237 0 0 -1 6 + 6007 401 1 Au 7 5 2 -1 1 F dyz 6.237 0 0 -1 7 + 6008 401 1 Au 8 5 2 0 1 F dz2 6.237 0 0 -1 8 + 6009 401 1 Au 9 5 2 1 1 F dxz 6.237 0 0 -1 9 + 6010 401 1 Au 10 5 2 2 1 F dx2-y2 6.237 0 0 -1 10 + 6011 401 1 Au 11 5 2 -2 2 F dxy 2.353 0 0 -1 11 + 6012 401 1 Au 12 5 2 -1 2 F dyz 2.353 0 0 -1 12 + 6013 401 1 Au 13 5 2 0 2 F dz2 2.353 0 0 -1 13 + 6014 401 1 Au 14 5 2 1 2 F dxz 2.353 0 0 -1 14 + 6015 401 1 Au 15 5 2 2 2 F dx2-y2 2.353 0 0 -1 15 + 6016 402 1 Au 1 6 0 0 1 F s 6.557 0 0 -1 16 + 6017 402 1 Au 2 6 0 0 2 F s 4.181 0 0 -1 17 + 6018 402 1 Au 3 6 1 -1 1 F py 6.893 0 0 -1 18 + 6019 402 1 Au 4 6 1 0 1 F pz 6.893 0 0 -1 19 + 6020 402 1 Au 5 6 1 1 1 F px 6.893 0 0 -1 20 + 6021 402 1 Au 6 5 2 -2 1 F dxy 6.237 0 0 -1 21 + 6022 402 1 Au 7 5 2 -1 1 F dyz 6.237 0 0 -1 22 + 6023 402 1 Au 8 5 2 0 1 F dz2 6.237 0 0 -1 23 + 6024 402 1 Au 9 5 2 1 1 F dxz 6.237 0 0 -1 24 + 6025 402 1 Au 10 5 2 2 1 F dx2-y2 6.237 0 0 -1 25 + 6026 402 1 Au 11 5 2 -2 2 F dxy 2.353 0 0 -1 26 + 6027 402 1 Au 12 5 2 -1 2 F dyz 2.353 0 0 -1 27 + 6028 402 1 Au 13 5 2 0 2 F dz2 2.353 0 0 -1 28 + 6029 402 1 Au 14 5 2 1 2 F dxz 2.353 0 0 -1 29 + 6030 402 1 Au 15 5 2 2 2 F dx2-y2 2.353 0 0 -1 30 + 6031 403 1 Au 1 6 0 0 1 F s 6.557 0 0 -1 31 + 6032 403 1 Au 2 6 0 0 2 F s 4.181 0 0 -1 32 + 6033 403 1 Au 3 6 1 -1 1 F py 6.893 0 0 -1 33 + 6034 403 1 Au 4 6 1 0 1 F pz 6.893 0 0 -1 34 + 6035 403 1 Au 5 6 1 1 1 F px 6.893 0 0 -1 35 + 6036 403 1 Au 6 5 2 -2 1 F dxy 6.237 0 0 -1 36 + 6037 403 1 Au 7 5 2 -1 1 F dyz 6.237 0 0 -1 37 + 6038 403 1 Au 8 5 2 0 1 F dz2 6.237 0 0 -1 38 + 6039 403 1 Au 9 5 2 1 1 F dxz 6.237 0 0 -1 39 + 6040 403 1 Au 10 5 2 2 1 F dx2-y2 6.237 0 0 -1 40 + 6041 403 1 Au 11 5 2 -2 2 F dxy 2.353 0 0 -1 41 + 6042 403 1 Au 12 5 2 -1 2 F dyz 2.353 0 0 -1 42 + 6043 403 1 Au 13 5 2 0 2 F dz2 2.353 0 0 -1 43 + 6044 403 1 Au 14 5 2 1 2 F dxz 2.353 0 0 -1 44 + 6045 403 1 Au 15 5 2 2 2 F dx2-y2 2.353 0 0 -1 45 + 6046 404 1 Au 1 6 0 0 1 F s 6.557 0 0 -1 46 + 6047 404 1 Au 2 6 0 0 2 F s 4.181 0 0 -1 47 + 6048 404 1 Au 3 6 1 -1 1 F py 6.893 0 0 -1 48 + 6049 404 1 Au 4 6 1 0 1 F pz 6.893 0 0 -1 49 + 6050 404 1 Au 5 6 1 1 1 F px 6.893 0 0 -1 50 + 6051 404 1 Au 6 5 2 -2 1 F dxy 6.237 0 0 -1 51 + 6052 404 1 Au 7 5 2 -1 1 F dyz 6.237 0 0 -1 52 + 6053 404 1 Au 8 5 2 0 1 F dz2 6.237 0 0 -1 53 + 6054 404 1 Au 9 5 2 1 1 F dxz 6.237 0 0 -1 54 + 6055 404 1 Au 10 5 2 2 1 F dx2-y2 6.237 0 0 -1 55 + 6056 404 1 Au 11 5 2 -2 2 F dxy 2.353 0 0 -1 56 + 6057 404 1 Au 12 5 2 -1 2 F dyz 2.353 0 0 -1 57 + 6058 404 1 Au 13 5 2 0 2 F dz2 2.353 0 0 -1 58 + 6059 404 1 Au 14 5 2 1 2 F dxz 2.353 0 0 -1 59 + 6060 404 1 Au 15 5 2 2 2 F dx2-y2 2.353 0 0 -1 60 + 6061 405 1 Au 1 6 0 0 1 F s 6.557 1 0 -1 1 + 6062 405 1 Au 2 6 0 0 2 F s 4.181 1 0 -1 2 + 6063 405 1 Au 3 6 1 -1 1 F py 6.893 1 0 -1 3 + 6064 405 1 Au 4 6 1 0 1 F pz 6.893 1 0 -1 4 + 6065 405 1 Au 5 6 1 1 1 F px 6.893 1 0 -1 5 + 6066 405 1 Au 6 5 2 -2 1 F dxy 6.237 1 0 -1 6 + 6067 405 1 Au 7 5 2 -1 1 F dyz 6.237 1 0 -1 7 + 6068 405 1 Au 8 5 2 0 1 F dz2 6.237 1 0 -1 8 + 6069 405 1 Au 9 5 2 1 1 F dxz 6.237 1 0 -1 9 + 6070 405 1 Au 10 5 2 2 1 F dx2-y2 6.237 1 0 -1 10 + 6071 405 1 Au 11 5 2 -2 2 F dxy 2.353 1 0 -1 11 + 6072 405 1 Au 12 5 2 -1 2 F dyz 2.353 1 0 -1 12 + 6073 405 1 Au 13 5 2 0 2 F dz2 2.353 1 0 -1 13 + 6074 405 1 Au 14 5 2 1 2 F dxz 2.353 1 0 -1 14 + 6075 405 1 Au 15 5 2 2 2 F dx2-y2 2.353 1 0 -1 15 + 6076 406 1 Au 1 6 0 0 1 F s 6.557 1 0 -1 16 + 6077 406 1 Au 2 6 0 0 2 F s 4.181 1 0 -1 17 + 6078 406 1 Au 3 6 1 -1 1 F py 6.893 1 0 -1 18 + 6079 406 1 Au 4 6 1 0 1 F pz 6.893 1 0 -1 19 + 6080 406 1 Au 5 6 1 1 1 F px 6.893 1 0 -1 20 + 6081 406 1 Au 6 5 2 -2 1 F dxy 6.237 1 0 -1 21 + 6082 406 1 Au 7 5 2 -1 1 F dyz 6.237 1 0 -1 22 + 6083 406 1 Au 8 5 2 0 1 F dz2 6.237 1 0 -1 23 + 6084 406 1 Au 9 5 2 1 1 F dxz 6.237 1 0 -1 24 + 6085 406 1 Au 10 5 2 2 1 F dx2-y2 6.237 1 0 -1 25 + 6086 406 1 Au 11 5 2 -2 2 F dxy 2.353 1 0 -1 26 + 6087 406 1 Au 12 5 2 -1 2 F dyz 2.353 1 0 -1 27 + 6088 406 1 Au 13 5 2 0 2 F dz2 2.353 1 0 -1 28 + 6089 406 1 Au 14 5 2 1 2 F dxz 2.353 1 0 -1 29 + 6090 406 1 Au 15 5 2 2 2 F dx2-y2 2.353 1 0 -1 30 + 6091 407 1 Au 1 6 0 0 1 F s 6.557 1 0 -1 31 + 6092 407 1 Au 2 6 0 0 2 F s 4.181 1 0 -1 32 + 6093 407 1 Au 3 6 1 -1 1 F py 6.893 1 0 -1 33 + 6094 407 1 Au 4 6 1 0 1 F pz 6.893 1 0 -1 34 + 6095 407 1 Au 5 6 1 1 1 F px 6.893 1 0 -1 35 + 6096 407 1 Au 6 5 2 -2 1 F dxy 6.237 1 0 -1 36 + 6097 407 1 Au 7 5 2 -1 1 F dyz 6.237 1 0 -1 37 + 6098 407 1 Au 8 5 2 0 1 F dz2 6.237 1 0 -1 38 + 6099 407 1 Au 9 5 2 1 1 F dxz 6.237 1 0 -1 39 + 6100 407 1 Au 10 5 2 2 1 F dx2-y2 6.237 1 0 -1 40 + 6101 407 1 Au 11 5 2 -2 2 F dxy 2.353 1 0 -1 41 + 6102 407 1 Au 12 5 2 -1 2 F dyz 2.353 1 0 -1 42 + 6103 407 1 Au 13 5 2 0 2 F dz2 2.353 1 0 -1 43 + 6104 407 1 Au 14 5 2 1 2 F dxz 2.353 1 0 -1 44 + 6105 407 1 Au 15 5 2 2 2 F dx2-y2 2.353 1 0 -1 45 + 6106 408 1 Au 1 6 0 0 1 F s 6.557 1 0 -1 46 + 6107 408 1 Au 2 6 0 0 2 F s 4.181 1 0 -1 47 + 6108 408 1 Au 3 6 1 -1 1 F py 6.893 1 0 -1 48 + 6109 408 1 Au 4 6 1 0 1 F pz 6.893 1 0 -1 49 + 6110 408 1 Au 5 6 1 1 1 F px 6.893 1 0 -1 50 + 6111 408 1 Au 6 5 2 -2 1 F dxy 6.237 1 0 -1 51 + 6112 408 1 Au 7 5 2 -1 1 F dyz 6.237 1 0 -1 52 + 6113 408 1 Au 8 5 2 0 1 F dz2 6.237 1 0 -1 53 + 6114 408 1 Au 9 5 2 1 1 F dxz 6.237 1 0 -1 54 + 6115 408 1 Au 10 5 2 2 1 F dx2-y2 6.237 1 0 -1 55 + 6116 408 1 Au 11 5 2 -2 2 F dxy 2.353 1 0 -1 56 + 6117 408 1 Au 12 5 2 -1 2 F dyz 2.353 1 0 -1 57 + 6118 408 1 Au 13 5 2 0 2 F dz2 2.353 1 0 -1 58 + 6119 408 1 Au 14 5 2 1 2 F dxz 2.353 1 0 -1 59 + 6120 408 1 Au 15 5 2 2 2 F dx2-y2 2.353 1 0 -1 60 + 6121 409 1 Au 1 6 0 0 1 F s 6.557 2 0 -1 1 + 6122 409 1 Au 2 6 0 0 2 F s 4.181 2 0 -1 2 + 6123 409 1 Au 3 6 1 -1 1 F py 6.893 2 0 -1 3 + 6124 409 1 Au 4 6 1 0 1 F pz 6.893 2 0 -1 4 + 6125 409 1 Au 5 6 1 1 1 F px 6.893 2 0 -1 5 + 6126 409 1 Au 6 5 2 -2 1 F dxy 6.237 2 0 -1 6 + 6127 409 1 Au 7 5 2 -1 1 F dyz 6.237 2 0 -1 7 + 6128 409 1 Au 8 5 2 0 1 F dz2 6.237 2 0 -1 8 + 6129 409 1 Au 9 5 2 1 1 F dxz 6.237 2 0 -1 9 + 6130 409 1 Au 10 5 2 2 1 F dx2-y2 6.237 2 0 -1 10 + 6131 409 1 Au 11 5 2 -2 2 F dxy 2.353 2 0 -1 11 + 6132 409 1 Au 12 5 2 -1 2 F dyz 2.353 2 0 -1 12 + 6133 409 1 Au 13 5 2 0 2 F dz2 2.353 2 0 -1 13 + 6134 409 1 Au 14 5 2 1 2 F dxz 2.353 2 0 -1 14 + 6135 409 1 Au 15 5 2 2 2 F dx2-y2 2.353 2 0 -1 15 + 6136 410 1 Au 1 6 0 0 1 F s 6.557 2 0 -1 16 + 6137 410 1 Au 2 6 0 0 2 F s 4.181 2 0 -1 17 + 6138 410 1 Au 3 6 1 -1 1 F py 6.893 2 0 -1 18 + 6139 410 1 Au 4 6 1 0 1 F pz 6.893 2 0 -1 19 + 6140 410 1 Au 5 6 1 1 1 F px 6.893 2 0 -1 20 + 6141 410 1 Au 6 5 2 -2 1 F dxy 6.237 2 0 -1 21 + 6142 410 1 Au 7 5 2 -1 1 F dyz 6.237 2 0 -1 22 + 6143 410 1 Au 8 5 2 0 1 F dz2 6.237 2 0 -1 23 + 6144 410 1 Au 9 5 2 1 1 F dxz 6.237 2 0 -1 24 + 6145 410 1 Au 10 5 2 2 1 F dx2-y2 6.237 2 0 -1 25 + 6146 410 1 Au 11 5 2 -2 2 F dxy 2.353 2 0 -1 26 + 6147 410 1 Au 12 5 2 -1 2 F dyz 2.353 2 0 -1 27 + 6148 410 1 Au 13 5 2 0 2 F dz2 2.353 2 0 -1 28 + 6149 410 1 Au 14 5 2 1 2 F dxz 2.353 2 0 -1 29 + 6150 410 1 Au 15 5 2 2 2 F dx2-y2 2.353 2 0 -1 30 + 6151 411 1 Au 1 6 0 0 1 F s 6.557 2 0 -1 31 + 6152 411 1 Au 2 6 0 0 2 F s 4.181 2 0 -1 32 + 6153 411 1 Au 3 6 1 -1 1 F py 6.893 2 0 -1 33 + 6154 411 1 Au 4 6 1 0 1 F pz 6.893 2 0 -1 34 + 6155 411 1 Au 5 6 1 1 1 F px 6.893 2 0 -1 35 + 6156 411 1 Au 6 5 2 -2 1 F dxy 6.237 2 0 -1 36 + 6157 411 1 Au 7 5 2 -1 1 F dyz 6.237 2 0 -1 37 + 6158 411 1 Au 8 5 2 0 1 F dz2 6.237 2 0 -1 38 + 6159 411 1 Au 9 5 2 1 1 F dxz 6.237 2 0 -1 39 + 6160 411 1 Au 10 5 2 2 1 F dx2-y2 6.237 2 0 -1 40 + 6161 411 1 Au 11 5 2 -2 2 F dxy 2.353 2 0 -1 41 + 6162 411 1 Au 12 5 2 -1 2 F dyz 2.353 2 0 -1 42 + 6163 411 1 Au 13 5 2 0 2 F dz2 2.353 2 0 -1 43 + 6164 411 1 Au 14 5 2 1 2 F dxz 2.353 2 0 -1 44 + 6165 411 1 Au 15 5 2 2 2 F dx2-y2 2.353 2 0 -1 45 + 6166 412 1 Au 1 6 0 0 1 F s 6.557 2 0 -1 46 + 6167 412 1 Au 2 6 0 0 2 F s 4.181 2 0 -1 47 + 6168 412 1 Au 3 6 1 -1 1 F py 6.893 2 0 -1 48 + 6169 412 1 Au 4 6 1 0 1 F pz 6.893 2 0 -1 49 + 6170 412 1 Au 5 6 1 1 1 F px 6.893 2 0 -1 50 + 6171 412 1 Au 6 5 2 -2 1 F dxy 6.237 2 0 -1 51 + 6172 412 1 Au 7 5 2 -1 1 F dyz 6.237 2 0 -1 52 + 6173 412 1 Au 8 5 2 0 1 F dz2 6.237 2 0 -1 53 + 6174 412 1 Au 9 5 2 1 1 F dxz 6.237 2 0 -1 54 + 6175 412 1 Au 10 5 2 2 1 F dx2-y2 6.237 2 0 -1 55 + 6176 412 1 Au 11 5 2 -2 2 F dxy 2.353 2 0 -1 56 + 6177 412 1 Au 12 5 2 -1 2 F dyz 2.353 2 0 -1 57 + 6178 412 1 Au 13 5 2 0 2 F dz2 2.353 2 0 -1 58 + 6179 412 1 Au 14 5 2 1 2 F dxz 2.353 2 0 -1 59 + 6180 412 1 Au 15 5 2 2 2 F dx2-y2 2.353 2 0 -1 60 + 6181 413 1 Au 1 6 0 0 1 F s 6.557 -2 0 -1 1 + 6182 413 1 Au 2 6 0 0 2 F s 4.181 -2 0 -1 2 + 6183 413 1 Au 3 6 1 -1 1 F py 6.893 -2 0 -1 3 + 6184 413 1 Au 4 6 1 0 1 F pz 6.893 -2 0 -1 4 + 6185 413 1 Au 5 6 1 1 1 F px 6.893 -2 0 -1 5 + 6186 413 1 Au 6 5 2 -2 1 F dxy 6.237 -2 0 -1 6 + 6187 413 1 Au 7 5 2 -1 1 F dyz 6.237 -2 0 -1 7 + 6188 413 1 Au 8 5 2 0 1 F dz2 6.237 -2 0 -1 8 + 6189 413 1 Au 9 5 2 1 1 F dxz 6.237 -2 0 -1 9 + 6190 413 1 Au 10 5 2 2 1 F dx2-y2 6.237 -2 0 -1 10 + 6191 413 1 Au 11 5 2 -2 2 F dxy 2.353 -2 0 -1 11 + 6192 413 1 Au 12 5 2 -1 2 F dyz 2.353 -2 0 -1 12 + 6193 413 1 Au 13 5 2 0 2 F dz2 2.353 -2 0 -1 13 + 6194 413 1 Au 14 5 2 1 2 F dxz 2.353 -2 0 -1 14 + 6195 413 1 Au 15 5 2 2 2 F dx2-y2 2.353 -2 0 -1 15 + 6196 414 1 Au 1 6 0 0 1 F s 6.557 -2 0 -1 16 + 6197 414 1 Au 2 6 0 0 2 F s 4.181 -2 0 -1 17 + 6198 414 1 Au 3 6 1 -1 1 F py 6.893 -2 0 -1 18 + 6199 414 1 Au 4 6 1 0 1 F pz 6.893 -2 0 -1 19 + 6200 414 1 Au 5 6 1 1 1 F px 6.893 -2 0 -1 20 + 6201 414 1 Au 6 5 2 -2 1 F dxy 6.237 -2 0 -1 21 + 6202 414 1 Au 7 5 2 -1 1 F dyz 6.237 -2 0 -1 22 + 6203 414 1 Au 8 5 2 0 1 F dz2 6.237 -2 0 -1 23 + 6204 414 1 Au 9 5 2 1 1 F dxz 6.237 -2 0 -1 24 + 6205 414 1 Au 10 5 2 2 1 F dx2-y2 6.237 -2 0 -1 25 + 6206 414 1 Au 11 5 2 -2 2 F dxy 2.353 -2 0 -1 26 + 6207 414 1 Au 12 5 2 -1 2 F dyz 2.353 -2 0 -1 27 + 6208 414 1 Au 13 5 2 0 2 F dz2 2.353 -2 0 -1 28 + 6209 414 1 Au 14 5 2 1 2 F dxz 2.353 -2 0 -1 29 + 6210 414 1 Au 15 5 2 2 2 F dx2-y2 2.353 -2 0 -1 30 + 6211 415 1 Au 1 6 0 0 1 F s 6.557 -2 0 -1 31 + 6212 415 1 Au 2 6 0 0 2 F s 4.181 -2 0 -1 32 + 6213 415 1 Au 3 6 1 -1 1 F py 6.893 -2 0 -1 33 + 6214 415 1 Au 4 6 1 0 1 F pz 6.893 -2 0 -1 34 + 6215 415 1 Au 5 6 1 1 1 F px 6.893 -2 0 -1 35 + 6216 415 1 Au 6 5 2 -2 1 F dxy 6.237 -2 0 -1 36 + 6217 415 1 Au 7 5 2 -1 1 F dyz 6.237 -2 0 -1 37 + 6218 415 1 Au 8 5 2 0 1 F dz2 6.237 -2 0 -1 38 + 6219 415 1 Au 9 5 2 1 1 F dxz 6.237 -2 0 -1 39 + 6220 415 1 Au 10 5 2 2 1 F dx2-y2 6.237 -2 0 -1 40 + 6221 415 1 Au 11 5 2 -2 2 F dxy 2.353 -2 0 -1 41 + 6222 415 1 Au 12 5 2 -1 2 F dyz 2.353 -2 0 -1 42 + 6223 415 1 Au 13 5 2 0 2 F dz2 2.353 -2 0 -1 43 + 6224 415 1 Au 14 5 2 1 2 F dxz 2.353 -2 0 -1 44 + 6225 415 1 Au 15 5 2 2 2 F dx2-y2 2.353 -2 0 -1 45 + 6226 416 1 Au 1 6 0 0 1 F s 6.557 -2 0 -1 46 + 6227 416 1 Au 2 6 0 0 2 F s 4.181 -2 0 -1 47 + 6228 416 1 Au 3 6 1 -1 1 F py 6.893 -2 0 -1 48 + 6229 416 1 Au 4 6 1 0 1 F pz 6.893 -2 0 -1 49 + 6230 416 1 Au 5 6 1 1 1 F px 6.893 -2 0 -1 50 + 6231 416 1 Au 6 5 2 -2 1 F dxy 6.237 -2 0 -1 51 + 6232 416 1 Au 7 5 2 -1 1 F dyz 6.237 -2 0 -1 52 + 6233 416 1 Au 8 5 2 0 1 F dz2 6.237 -2 0 -1 53 + 6234 416 1 Au 9 5 2 1 1 F dxz 6.237 -2 0 -1 54 + 6235 416 1 Au 10 5 2 2 1 F dx2-y2 6.237 -2 0 -1 55 + 6236 416 1 Au 11 5 2 -2 2 F dxy 2.353 -2 0 -1 56 + 6237 416 1 Au 12 5 2 -1 2 F dyz 2.353 -2 0 -1 57 + 6238 416 1 Au 13 5 2 0 2 F dz2 2.353 -2 0 -1 58 + 6239 416 1 Au 14 5 2 1 2 F dxz 2.353 -2 0 -1 59 + 6240 416 1 Au 15 5 2 2 2 F dx2-y2 2.353 -2 0 -1 60 + 6241 417 1 Au 1 6 0 0 1 F s 6.557 -1 0 -1 1 + 6242 417 1 Au 2 6 0 0 2 F s 4.181 -1 0 -1 2 + 6243 417 1 Au 3 6 1 -1 1 F py 6.893 -1 0 -1 3 + 6244 417 1 Au 4 6 1 0 1 F pz 6.893 -1 0 -1 4 + 6245 417 1 Au 5 6 1 1 1 F px 6.893 -1 0 -1 5 + 6246 417 1 Au 6 5 2 -2 1 F dxy 6.237 -1 0 -1 6 + 6247 417 1 Au 7 5 2 -1 1 F dyz 6.237 -1 0 -1 7 + 6248 417 1 Au 8 5 2 0 1 F dz2 6.237 -1 0 -1 8 + 6249 417 1 Au 9 5 2 1 1 F dxz 6.237 -1 0 -1 9 + 6250 417 1 Au 10 5 2 2 1 F dx2-y2 6.237 -1 0 -1 10 + 6251 417 1 Au 11 5 2 -2 2 F dxy 2.353 -1 0 -1 11 + 6252 417 1 Au 12 5 2 -1 2 F dyz 2.353 -1 0 -1 12 + 6253 417 1 Au 13 5 2 0 2 F dz2 2.353 -1 0 -1 13 + 6254 417 1 Au 14 5 2 1 2 F dxz 2.353 -1 0 -1 14 + 6255 417 1 Au 15 5 2 2 2 F dx2-y2 2.353 -1 0 -1 15 + 6256 418 1 Au 1 6 0 0 1 F s 6.557 -1 0 -1 16 + 6257 418 1 Au 2 6 0 0 2 F s 4.181 -1 0 -1 17 + 6258 418 1 Au 3 6 1 -1 1 F py 6.893 -1 0 -1 18 + 6259 418 1 Au 4 6 1 0 1 F pz 6.893 -1 0 -1 19 + 6260 418 1 Au 5 6 1 1 1 F px 6.893 -1 0 -1 20 + 6261 418 1 Au 6 5 2 -2 1 F dxy 6.237 -1 0 -1 21 + 6262 418 1 Au 7 5 2 -1 1 F dyz 6.237 -1 0 -1 22 + 6263 418 1 Au 8 5 2 0 1 F dz2 6.237 -1 0 -1 23 + 6264 418 1 Au 9 5 2 1 1 F dxz 6.237 -1 0 -1 24 + 6265 418 1 Au 10 5 2 2 1 F dx2-y2 6.237 -1 0 -1 25 + 6266 418 1 Au 11 5 2 -2 2 F dxy 2.353 -1 0 -1 26 + 6267 418 1 Au 12 5 2 -1 2 F dyz 2.353 -1 0 -1 27 + 6268 418 1 Au 13 5 2 0 2 F dz2 2.353 -1 0 -1 28 + 6269 418 1 Au 14 5 2 1 2 F dxz 2.353 -1 0 -1 29 + 6270 418 1 Au 15 5 2 2 2 F dx2-y2 2.353 -1 0 -1 30 + 6271 419 1 Au 1 6 0 0 1 F s 6.557 -1 0 -1 31 + 6272 419 1 Au 2 6 0 0 2 F s 4.181 -1 0 -1 32 + 6273 419 1 Au 3 6 1 -1 1 F py 6.893 -1 0 -1 33 + 6274 419 1 Au 4 6 1 0 1 F pz 6.893 -1 0 -1 34 + 6275 419 1 Au 5 6 1 1 1 F px 6.893 -1 0 -1 35 + 6276 419 1 Au 6 5 2 -2 1 F dxy 6.237 -1 0 -1 36 + 6277 419 1 Au 7 5 2 -1 1 F dyz 6.237 -1 0 -1 37 + 6278 419 1 Au 8 5 2 0 1 F dz2 6.237 -1 0 -1 38 + 6279 419 1 Au 9 5 2 1 1 F dxz 6.237 -1 0 -1 39 + 6280 419 1 Au 10 5 2 2 1 F dx2-y2 6.237 -1 0 -1 40 + 6281 419 1 Au 11 5 2 -2 2 F dxy 2.353 -1 0 -1 41 + 6282 419 1 Au 12 5 2 -1 2 F dyz 2.353 -1 0 -1 42 + 6283 419 1 Au 13 5 2 0 2 F dz2 2.353 -1 0 -1 43 + 6284 419 1 Au 14 5 2 1 2 F dxz 2.353 -1 0 -1 44 + 6285 419 1 Au 15 5 2 2 2 F dx2-y2 2.353 -1 0 -1 45 + 6286 420 1 Au 1 6 0 0 1 F s 6.557 -1 0 -1 46 + 6287 420 1 Au 2 6 0 0 2 F s 4.181 -1 0 -1 47 + 6288 420 1 Au 3 6 1 -1 1 F py 6.893 -1 0 -1 48 + 6289 420 1 Au 4 6 1 0 1 F pz 6.893 -1 0 -1 49 + 6290 420 1 Au 5 6 1 1 1 F px 6.893 -1 0 -1 50 + 6291 420 1 Au 6 5 2 -2 1 F dxy 6.237 -1 0 -1 51 + 6292 420 1 Au 7 5 2 -1 1 F dyz 6.237 -1 0 -1 52 + 6293 420 1 Au 8 5 2 0 1 F dz2 6.237 -1 0 -1 53 + 6294 420 1 Au 9 5 2 1 1 F dxz 6.237 -1 0 -1 54 + 6295 420 1 Au 10 5 2 2 1 F dx2-y2 6.237 -1 0 -1 55 + 6296 420 1 Au 11 5 2 -2 2 F dxy 2.353 -1 0 -1 56 + 6297 420 1 Au 12 5 2 -1 2 F dyz 2.353 -1 0 -1 57 + 6298 420 1 Au 13 5 2 0 2 F dz2 2.353 -1 0 -1 58 + 6299 420 1 Au 14 5 2 1 2 F dxz 2.353 -1 0 -1 59 + 6300 420 1 Au 15 5 2 2 2 F dx2-y2 2.353 -1 0 -1 60 + 6301 421 1 Au 1 6 0 0 1 F s 6.557 0 1 -1 1 + 6302 421 1 Au 2 6 0 0 2 F s 4.181 0 1 -1 2 + 6303 421 1 Au 3 6 1 -1 1 F py 6.893 0 1 -1 3 + 6304 421 1 Au 4 6 1 0 1 F pz 6.893 0 1 -1 4 + 6305 421 1 Au 5 6 1 1 1 F px 6.893 0 1 -1 5 + 6306 421 1 Au 6 5 2 -2 1 F dxy 6.237 0 1 -1 6 + 6307 421 1 Au 7 5 2 -1 1 F dyz 6.237 0 1 -1 7 + 6308 421 1 Au 8 5 2 0 1 F dz2 6.237 0 1 -1 8 + 6309 421 1 Au 9 5 2 1 1 F dxz 6.237 0 1 -1 9 + 6310 421 1 Au 10 5 2 2 1 F dx2-y2 6.237 0 1 -1 10 + 6311 421 1 Au 11 5 2 -2 2 F dxy 2.353 0 1 -1 11 + 6312 421 1 Au 12 5 2 -1 2 F dyz 2.353 0 1 -1 12 + 6313 421 1 Au 13 5 2 0 2 F dz2 2.353 0 1 -1 13 + 6314 421 1 Au 14 5 2 1 2 F dxz 2.353 0 1 -1 14 + 6315 421 1 Au 15 5 2 2 2 F dx2-y2 2.353 0 1 -1 15 + 6316 422 1 Au 1 6 0 0 1 F s 6.557 0 1 -1 16 + 6317 422 1 Au 2 6 0 0 2 F s 4.181 0 1 -1 17 + 6318 422 1 Au 3 6 1 -1 1 F py 6.893 0 1 -1 18 + 6319 422 1 Au 4 6 1 0 1 F pz 6.893 0 1 -1 19 + 6320 422 1 Au 5 6 1 1 1 F px 6.893 0 1 -1 20 + 6321 422 1 Au 6 5 2 -2 1 F dxy 6.237 0 1 -1 21 + 6322 422 1 Au 7 5 2 -1 1 F dyz 6.237 0 1 -1 22 + 6323 422 1 Au 8 5 2 0 1 F dz2 6.237 0 1 -1 23 + 6324 422 1 Au 9 5 2 1 1 F dxz 6.237 0 1 -1 24 + 6325 422 1 Au 10 5 2 2 1 F dx2-y2 6.237 0 1 -1 25 + 6326 422 1 Au 11 5 2 -2 2 F dxy 2.353 0 1 -1 26 + 6327 422 1 Au 12 5 2 -1 2 F dyz 2.353 0 1 -1 27 + 6328 422 1 Au 13 5 2 0 2 F dz2 2.353 0 1 -1 28 + 6329 422 1 Au 14 5 2 1 2 F dxz 2.353 0 1 -1 29 + 6330 422 1 Au 15 5 2 2 2 F dx2-y2 2.353 0 1 -1 30 + 6331 423 1 Au 1 6 0 0 1 F s 6.557 0 1 -1 31 + 6332 423 1 Au 2 6 0 0 2 F s 4.181 0 1 -1 32 + 6333 423 1 Au 3 6 1 -1 1 F py 6.893 0 1 -1 33 + 6334 423 1 Au 4 6 1 0 1 F pz 6.893 0 1 -1 34 + 6335 423 1 Au 5 6 1 1 1 F px 6.893 0 1 -1 35 + 6336 423 1 Au 6 5 2 -2 1 F dxy 6.237 0 1 -1 36 + 6337 423 1 Au 7 5 2 -1 1 F dyz 6.237 0 1 -1 37 + 6338 423 1 Au 8 5 2 0 1 F dz2 6.237 0 1 -1 38 + 6339 423 1 Au 9 5 2 1 1 F dxz 6.237 0 1 -1 39 + 6340 423 1 Au 10 5 2 2 1 F dx2-y2 6.237 0 1 -1 40 + 6341 423 1 Au 11 5 2 -2 2 F dxy 2.353 0 1 -1 41 + 6342 423 1 Au 12 5 2 -1 2 F dyz 2.353 0 1 -1 42 + 6343 423 1 Au 13 5 2 0 2 F dz2 2.353 0 1 -1 43 + 6344 423 1 Au 14 5 2 1 2 F dxz 2.353 0 1 -1 44 + 6345 423 1 Au 15 5 2 2 2 F dx2-y2 2.353 0 1 -1 45 + 6346 424 1 Au 1 6 0 0 1 F s 6.557 0 1 -1 46 + 6347 424 1 Au 2 6 0 0 2 F s 4.181 0 1 -1 47 + 6348 424 1 Au 3 6 1 -1 1 F py 6.893 0 1 -1 48 + 6349 424 1 Au 4 6 1 0 1 F pz 6.893 0 1 -1 49 + 6350 424 1 Au 5 6 1 1 1 F px 6.893 0 1 -1 50 + 6351 424 1 Au 6 5 2 -2 1 F dxy 6.237 0 1 -1 51 + 6352 424 1 Au 7 5 2 -1 1 F dyz 6.237 0 1 -1 52 + 6353 424 1 Au 8 5 2 0 1 F dz2 6.237 0 1 -1 53 + 6354 424 1 Au 9 5 2 1 1 F dxz 6.237 0 1 -1 54 + 6355 424 1 Au 10 5 2 2 1 F dx2-y2 6.237 0 1 -1 55 + 6356 424 1 Au 11 5 2 -2 2 F dxy 2.353 0 1 -1 56 + 6357 424 1 Au 12 5 2 -1 2 F dyz 2.353 0 1 -1 57 + 6358 424 1 Au 13 5 2 0 2 F dz2 2.353 0 1 -1 58 + 6359 424 1 Au 14 5 2 1 2 F dxz 2.353 0 1 -1 59 + 6360 424 1 Au 15 5 2 2 2 F dx2-y2 2.353 0 1 -1 60 + 6361 425 1 Au 1 6 0 0 1 F s 6.557 1 1 -1 1 + 6362 425 1 Au 2 6 0 0 2 F s 4.181 1 1 -1 2 + 6363 425 1 Au 3 6 1 -1 1 F py 6.893 1 1 -1 3 + 6364 425 1 Au 4 6 1 0 1 F pz 6.893 1 1 -1 4 + 6365 425 1 Au 5 6 1 1 1 F px 6.893 1 1 -1 5 + 6366 425 1 Au 6 5 2 -2 1 F dxy 6.237 1 1 -1 6 + 6367 425 1 Au 7 5 2 -1 1 F dyz 6.237 1 1 -1 7 + 6368 425 1 Au 8 5 2 0 1 F dz2 6.237 1 1 -1 8 + 6369 425 1 Au 9 5 2 1 1 F dxz 6.237 1 1 -1 9 + 6370 425 1 Au 10 5 2 2 1 F dx2-y2 6.237 1 1 -1 10 + 6371 425 1 Au 11 5 2 -2 2 F dxy 2.353 1 1 -1 11 + 6372 425 1 Au 12 5 2 -1 2 F dyz 2.353 1 1 -1 12 + 6373 425 1 Au 13 5 2 0 2 F dz2 2.353 1 1 -1 13 + 6374 425 1 Au 14 5 2 1 2 F dxz 2.353 1 1 -1 14 + 6375 425 1 Au 15 5 2 2 2 F dx2-y2 2.353 1 1 -1 15 + 6376 426 1 Au 1 6 0 0 1 F s 6.557 1 1 -1 16 + 6377 426 1 Au 2 6 0 0 2 F s 4.181 1 1 -1 17 + 6378 426 1 Au 3 6 1 -1 1 F py 6.893 1 1 -1 18 + 6379 426 1 Au 4 6 1 0 1 F pz 6.893 1 1 -1 19 + 6380 426 1 Au 5 6 1 1 1 F px 6.893 1 1 -1 20 + 6381 426 1 Au 6 5 2 -2 1 F dxy 6.237 1 1 -1 21 + 6382 426 1 Au 7 5 2 -1 1 F dyz 6.237 1 1 -1 22 + 6383 426 1 Au 8 5 2 0 1 F dz2 6.237 1 1 -1 23 + 6384 426 1 Au 9 5 2 1 1 F dxz 6.237 1 1 -1 24 + 6385 426 1 Au 10 5 2 2 1 F dx2-y2 6.237 1 1 -1 25 + 6386 426 1 Au 11 5 2 -2 2 F dxy 2.353 1 1 -1 26 + 6387 426 1 Au 12 5 2 -1 2 F dyz 2.353 1 1 -1 27 + 6388 426 1 Au 13 5 2 0 2 F dz2 2.353 1 1 -1 28 + 6389 426 1 Au 14 5 2 1 2 F dxz 2.353 1 1 -1 29 + 6390 426 1 Au 15 5 2 2 2 F dx2-y2 2.353 1 1 -1 30 + 6391 427 1 Au 1 6 0 0 1 F s 6.557 1 1 -1 31 + 6392 427 1 Au 2 6 0 0 2 F s 4.181 1 1 -1 32 + 6393 427 1 Au 3 6 1 -1 1 F py 6.893 1 1 -1 33 + 6394 427 1 Au 4 6 1 0 1 F pz 6.893 1 1 -1 34 + 6395 427 1 Au 5 6 1 1 1 F px 6.893 1 1 -1 35 + 6396 427 1 Au 6 5 2 -2 1 F dxy 6.237 1 1 -1 36 + 6397 427 1 Au 7 5 2 -1 1 F dyz 6.237 1 1 -1 37 + 6398 427 1 Au 8 5 2 0 1 F dz2 6.237 1 1 -1 38 + 6399 427 1 Au 9 5 2 1 1 F dxz 6.237 1 1 -1 39 + 6400 427 1 Au 10 5 2 2 1 F dx2-y2 6.237 1 1 -1 40 + 6401 427 1 Au 11 5 2 -2 2 F dxy 2.353 1 1 -1 41 + 6402 427 1 Au 12 5 2 -1 2 F dyz 2.353 1 1 -1 42 + 6403 427 1 Au 13 5 2 0 2 F dz2 2.353 1 1 -1 43 + 6404 427 1 Au 14 5 2 1 2 F dxz 2.353 1 1 -1 44 + 6405 427 1 Au 15 5 2 2 2 F dx2-y2 2.353 1 1 -1 45 + 6406 428 1 Au 1 6 0 0 1 F s 6.557 1 1 -1 46 + 6407 428 1 Au 2 6 0 0 2 F s 4.181 1 1 -1 47 + 6408 428 1 Au 3 6 1 -1 1 F py 6.893 1 1 -1 48 + 6409 428 1 Au 4 6 1 0 1 F pz 6.893 1 1 -1 49 + 6410 428 1 Au 5 6 1 1 1 F px 6.893 1 1 -1 50 + 6411 428 1 Au 6 5 2 -2 1 F dxy 6.237 1 1 -1 51 + 6412 428 1 Au 7 5 2 -1 1 F dyz 6.237 1 1 -1 52 + 6413 428 1 Au 8 5 2 0 1 F dz2 6.237 1 1 -1 53 + 6414 428 1 Au 9 5 2 1 1 F dxz 6.237 1 1 -1 54 + 6415 428 1 Au 10 5 2 2 1 F dx2-y2 6.237 1 1 -1 55 + 6416 428 1 Au 11 5 2 -2 2 F dxy 2.353 1 1 -1 56 + 6417 428 1 Au 12 5 2 -1 2 F dyz 2.353 1 1 -1 57 + 6418 428 1 Au 13 5 2 0 2 F dz2 2.353 1 1 -1 58 + 6419 428 1 Au 14 5 2 1 2 F dxz 2.353 1 1 -1 59 + 6420 428 1 Au 15 5 2 2 2 F dx2-y2 2.353 1 1 -1 60 + 6421 429 1 Au 1 6 0 0 1 F s 6.557 2 1 -1 1 + 6422 429 1 Au 2 6 0 0 2 F s 4.181 2 1 -1 2 + 6423 429 1 Au 3 6 1 -1 1 F py 6.893 2 1 -1 3 + 6424 429 1 Au 4 6 1 0 1 F pz 6.893 2 1 -1 4 + 6425 429 1 Au 5 6 1 1 1 F px 6.893 2 1 -1 5 + 6426 429 1 Au 6 5 2 -2 1 F dxy 6.237 2 1 -1 6 + 6427 429 1 Au 7 5 2 -1 1 F dyz 6.237 2 1 -1 7 + 6428 429 1 Au 8 5 2 0 1 F dz2 6.237 2 1 -1 8 + 6429 429 1 Au 9 5 2 1 1 F dxz 6.237 2 1 -1 9 + 6430 429 1 Au 10 5 2 2 1 F dx2-y2 6.237 2 1 -1 10 + 6431 429 1 Au 11 5 2 -2 2 F dxy 2.353 2 1 -1 11 + 6432 429 1 Au 12 5 2 -1 2 F dyz 2.353 2 1 -1 12 + 6433 429 1 Au 13 5 2 0 2 F dz2 2.353 2 1 -1 13 + 6434 429 1 Au 14 5 2 1 2 F dxz 2.353 2 1 -1 14 + 6435 429 1 Au 15 5 2 2 2 F dx2-y2 2.353 2 1 -1 15 + 6436 430 1 Au 1 6 0 0 1 F s 6.557 2 1 -1 16 + 6437 430 1 Au 2 6 0 0 2 F s 4.181 2 1 -1 17 + 6438 430 1 Au 3 6 1 -1 1 F py 6.893 2 1 -1 18 + 6439 430 1 Au 4 6 1 0 1 F pz 6.893 2 1 -1 19 + 6440 430 1 Au 5 6 1 1 1 F px 6.893 2 1 -1 20 + 6441 430 1 Au 6 5 2 -2 1 F dxy 6.237 2 1 -1 21 + 6442 430 1 Au 7 5 2 -1 1 F dyz 6.237 2 1 -1 22 + 6443 430 1 Au 8 5 2 0 1 F dz2 6.237 2 1 -1 23 + 6444 430 1 Au 9 5 2 1 1 F dxz 6.237 2 1 -1 24 + 6445 430 1 Au 10 5 2 2 1 F dx2-y2 6.237 2 1 -1 25 + 6446 430 1 Au 11 5 2 -2 2 F dxy 2.353 2 1 -1 26 + 6447 430 1 Au 12 5 2 -1 2 F dyz 2.353 2 1 -1 27 + 6448 430 1 Au 13 5 2 0 2 F dz2 2.353 2 1 -1 28 + 6449 430 1 Au 14 5 2 1 2 F dxz 2.353 2 1 -1 29 + 6450 430 1 Au 15 5 2 2 2 F dx2-y2 2.353 2 1 -1 30 + 6451 431 1 Au 1 6 0 0 1 F s 6.557 2 1 -1 31 + 6452 431 1 Au 2 6 0 0 2 F s 4.181 2 1 -1 32 + 6453 431 1 Au 3 6 1 -1 1 F py 6.893 2 1 -1 33 + 6454 431 1 Au 4 6 1 0 1 F pz 6.893 2 1 -1 34 + 6455 431 1 Au 5 6 1 1 1 F px 6.893 2 1 -1 35 + 6456 431 1 Au 6 5 2 -2 1 F dxy 6.237 2 1 -1 36 + 6457 431 1 Au 7 5 2 -1 1 F dyz 6.237 2 1 -1 37 + 6458 431 1 Au 8 5 2 0 1 F dz2 6.237 2 1 -1 38 + 6459 431 1 Au 9 5 2 1 1 F dxz 6.237 2 1 -1 39 + 6460 431 1 Au 10 5 2 2 1 F dx2-y2 6.237 2 1 -1 40 + 6461 431 1 Au 11 5 2 -2 2 F dxy 2.353 2 1 -1 41 + 6462 431 1 Au 12 5 2 -1 2 F dyz 2.353 2 1 -1 42 + 6463 431 1 Au 13 5 2 0 2 F dz2 2.353 2 1 -1 43 + 6464 431 1 Au 14 5 2 1 2 F dxz 2.353 2 1 -1 44 + 6465 431 1 Au 15 5 2 2 2 F dx2-y2 2.353 2 1 -1 45 + 6466 432 1 Au 1 6 0 0 1 F s 6.557 2 1 -1 46 + 6467 432 1 Au 2 6 0 0 2 F s 4.181 2 1 -1 47 + 6468 432 1 Au 3 6 1 -1 1 F py 6.893 2 1 -1 48 + 6469 432 1 Au 4 6 1 0 1 F pz 6.893 2 1 -1 49 + 6470 432 1 Au 5 6 1 1 1 F px 6.893 2 1 -1 50 + 6471 432 1 Au 6 5 2 -2 1 F dxy 6.237 2 1 -1 51 + 6472 432 1 Au 7 5 2 -1 1 F dyz 6.237 2 1 -1 52 + 6473 432 1 Au 8 5 2 0 1 F dz2 6.237 2 1 -1 53 + 6474 432 1 Au 9 5 2 1 1 F dxz 6.237 2 1 -1 54 + 6475 432 1 Au 10 5 2 2 1 F dx2-y2 6.237 2 1 -1 55 + 6476 432 1 Au 11 5 2 -2 2 F dxy 2.353 2 1 -1 56 + 6477 432 1 Au 12 5 2 -1 2 F dyz 2.353 2 1 -1 57 + 6478 432 1 Au 13 5 2 0 2 F dz2 2.353 2 1 -1 58 + 6479 432 1 Au 14 5 2 1 2 F dxz 2.353 2 1 -1 59 + 6480 432 1 Au 15 5 2 2 2 F dx2-y2 2.353 2 1 -1 60 + 6481 433 1 Au 1 6 0 0 1 F s 6.557 -2 1 -1 1 + 6482 433 1 Au 2 6 0 0 2 F s 4.181 -2 1 -1 2 + 6483 433 1 Au 3 6 1 -1 1 F py 6.893 -2 1 -1 3 + 6484 433 1 Au 4 6 1 0 1 F pz 6.893 -2 1 -1 4 + 6485 433 1 Au 5 6 1 1 1 F px 6.893 -2 1 -1 5 + 6486 433 1 Au 6 5 2 -2 1 F dxy 6.237 -2 1 -1 6 + 6487 433 1 Au 7 5 2 -1 1 F dyz 6.237 -2 1 -1 7 + 6488 433 1 Au 8 5 2 0 1 F dz2 6.237 -2 1 -1 8 + 6489 433 1 Au 9 5 2 1 1 F dxz 6.237 -2 1 -1 9 + 6490 433 1 Au 10 5 2 2 1 F dx2-y2 6.237 -2 1 -1 10 + 6491 433 1 Au 11 5 2 -2 2 F dxy 2.353 -2 1 -1 11 + 6492 433 1 Au 12 5 2 -1 2 F dyz 2.353 -2 1 -1 12 + 6493 433 1 Au 13 5 2 0 2 F dz2 2.353 -2 1 -1 13 + 6494 433 1 Au 14 5 2 1 2 F dxz 2.353 -2 1 -1 14 + 6495 433 1 Au 15 5 2 2 2 F dx2-y2 2.353 -2 1 -1 15 + 6496 434 1 Au 1 6 0 0 1 F s 6.557 -2 1 -1 16 + 6497 434 1 Au 2 6 0 0 2 F s 4.181 -2 1 -1 17 + 6498 434 1 Au 3 6 1 -1 1 F py 6.893 -2 1 -1 18 + 6499 434 1 Au 4 6 1 0 1 F pz 6.893 -2 1 -1 19 + 6500 434 1 Au 5 6 1 1 1 F px 6.893 -2 1 -1 20 + 6501 434 1 Au 6 5 2 -2 1 F dxy 6.237 -2 1 -1 21 + 6502 434 1 Au 7 5 2 -1 1 F dyz 6.237 -2 1 -1 22 + 6503 434 1 Au 8 5 2 0 1 F dz2 6.237 -2 1 -1 23 + 6504 434 1 Au 9 5 2 1 1 F dxz 6.237 -2 1 -1 24 + 6505 434 1 Au 10 5 2 2 1 F dx2-y2 6.237 -2 1 -1 25 + 6506 434 1 Au 11 5 2 -2 2 F dxy 2.353 -2 1 -1 26 + 6507 434 1 Au 12 5 2 -1 2 F dyz 2.353 -2 1 -1 27 + 6508 434 1 Au 13 5 2 0 2 F dz2 2.353 -2 1 -1 28 + 6509 434 1 Au 14 5 2 1 2 F dxz 2.353 -2 1 -1 29 + 6510 434 1 Au 15 5 2 2 2 F dx2-y2 2.353 -2 1 -1 30 + 6511 435 1 Au 1 6 0 0 1 F s 6.557 -2 1 -1 31 + 6512 435 1 Au 2 6 0 0 2 F s 4.181 -2 1 -1 32 + 6513 435 1 Au 3 6 1 -1 1 F py 6.893 -2 1 -1 33 + 6514 435 1 Au 4 6 1 0 1 F pz 6.893 -2 1 -1 34 + 6515 435 1 Au 5 6 1 1 1 F px 6.893 -2 1 -1 35 + 6516 435 1 Au 6 5 2 -2 1 F dxy 6.237 -2 1 -1 36 + 6517 435 1 Au 7 5 2 -1 1 F dyz 6.237 -2 1 -1 37 + 6518 435 1 Au 8 5 2 0 1 F dz2 6.237 -2 1 -1 38 + 6519 435 1 Au 9 5 2 1 1 F dxz 6.237 -2 1 -1 39 + 6520 435 1 Au 10 5 2 2 1 F dx2-y2 6.237 -2 1 -1 40 + 6521 435 1 Au 11 5 2 -2 2 F dxy 2.353 -2 1 -1 41 + 6522 435 1 Au 12 5 2 -1 2 F dyz 2.353 -2 1 -1 42 + 6523 435 1 Au 13 5 2 0 2 F dz2 2.353 -2 1 -1 43 + 6524 435 1 Au 14 5 2 1 2 F dxz 2.353 -2 1 -1 44 + 6525 435 1 Au 15 5 2 2 2 F dx2-y2 2.353 -2 1 -1 45 + 6526 436 1 Au 1 6 0 0 1 F s 6.557 -2 1 -1 46 + 6527 436 1 Au 2 6 0 0 2 F s 4.181 -2 1 -1 47 + 6528 436 1 Au 3 6 1 -1 1 F py 6.893 -2 1 -1 48 + 6529 436 1 Au 4 6 1 0 1 F pz 6.893 -2 1 -1 49 + 6530 436 1 Au 5 6 1 1 1 F px 6.893 -2 1 -1 50 + 6531 436 1 Au 6 5 2 -2 1 F dxy 6.237 -2 1 -1 51 + 6532 436 1 Au 7 5 2 -1 1 F dyz 6.237 -2 1 -1 52 + 6533 436 1 Au 8 5 2 0 1 F dz2 6.237 -2 1 -1 53 + 6534 436 1 Au 9 5 2 1 1 F dxz 6.237 -2 1 -1 54 + 6535 436 1 Au 10 5 2 2 1 F dx2-y2 6.237 -2 1 -1 55 + 6536 436 1 Au 11 5 2 -2 2 F dxy 2.353 -2 1 -1 56 + 6537 436 1 Au 12 5 2 -1 2 F dyz 2.353 -2 1 -1 57 + 6538 436 1 Au 13 5 2 0 2 F dz2 2.353 -2 1 -1 58 + 6539 436 1 Au 14 5 2 1 2 F dxz 2.353 -2 1 -1 59 + 6540 436 1 Au 15 5 2 2 2 F dx2-y2 2.353 -2 1 -1 60 + 6541 437 1 Au 1 6 0 0 1 F s 6.557 -1 1 -1 1 + 6542 437 1 Au 2 6 0 0 2 F s 4.181 -1 1 -1 2 + 6543 437 1 Au 3 6 1 -1 1 F py 6.893 -1 1 -1 3 + 6544 437 1 Au 4 6 1 0 1 F pz 6.893 -1 1 -1 4 + 6545 437 1 Au 5 6 1 1 1 F px 6.893 -1 1 -1 5 + 6546 437 1 Au 6 5 2 -2 1 F dxy 6.237 -1 1 -1 6 + 6547 437 1 Au 7 5 2 -1 1 F dyz 6.237 -1 1 -1 7 + 6548 437 1 Au 8 5 2 0 1 F dz2 6.237 -1 1 -1 8 + 6549 437 1 Au 9 5 2 1 1 F dxz 6.237 -1 1 -1 9 + 6550 437 1 Au 10 5 2 2 1 F dx2-y2 6.237 -1 1 -1 10 + 6551 437 1 Au 11 5 2 -2 2 F dxy 2.353 -1 1 -1 11 + 6552 437 1 Au 12 5 2 -1 2 F dyz 2.353 -1 1 -1 12 + 6553 437 1 Au 13 5 2 0 2 F dz2 2.353 -1 1 -1 13 + 6554 437 1 Au 14 5 2 1 2 F dxz 2.353 -1 1 -1 14 + 6555 437 1 Au 15 5 2 2 2 F dx2-y2 2.353 -1 1 -1 15 + 6556 438 1 Au 1 6 0 0 1 F s 6.557 -1 1 -1 16 + 6557 438 1 Au 2 6 0 0 2 F s 4.181 -1 1 -1 17 + 6558 438 1 Au 3 6 1 -1 1 F py 6.893 -1 1 -1 18 + 6559 438 1 Au 4 6 1 0 1 F pz 6.893 -1 1 -1 19 + 6560 438 1 Au 5 6 1 1 1 F px 6.893 -1 1 -1 20 + 6561 438 1 Au 6 5 2 -2 1 F dxy 6.237 -1 1 -1 21 + 6562 438 1 Au 7 5 2 -1 1 F dyz 6.237 -1 1 -1 22 + 6563 438 1 Au 8 5 2 0 1 F dz2 6.237 -1 1 -1 23 + 6564 438 1 Au 9 5 2 1 1 F dxz 6.237 -1 1 -1 24 + 6565 438 1 Au 10 5 2 2 1 F dx2-y2 6.237 -1 1 -1 25 + 6566 438 1 Au 11 5 2 -2 2 F dxy 2.353 -1 1 -1 26 + 6567 438 1 Au 12 5 2 -1 2 F dyz 2.353 -1 1 -1 27 + 6568 438 1 Au 13 5 2 0 2 F dz2 2.353 -1 1 -1 28 + 6569 438 1 Au 14 5 2 1 2 F dxz 2.353 -1 1 -1 29 + 6570 438 1 Au 15 5 2 2 2 F dx2-y2 2.353 -1 1 -1 30 + 6571 439 1 Au 1 6 0 0 1 F s 6.557 -1 1 -1 31 + 6572 439 1 Au 2 6 0 0 2 F s 4.181 -1 1 -1 32 + 6573 439 1 Au 3 6 1 -1 1 F py 6.893 -1 1 -1 33 + 6574 439 1 Au 4 6 1 0 1 F pz 6.893 -1 1 -1 34 + 6575 439 1 Au 5 6 1 1 1 F px 6.893 -1 1 -1 35 + 6576 439 1 Au 6 5 2 -2 1 F dxy 6.237 -1 1 -1 36 + 6577 439 1 Au 7 5 2 -1 1 F dyz 6.237 -1 1 -1 37 + 6578 439 1 Au 8 5 2 0 1 F dz2 6.237 -1 1 -1 38 + 6579 439 1 Au 9 5 2 1 1 F dxz 6.237 -1 1 -1 39 + 6580 439 1 Au 10 5 2 2 1 F dx2-y2 6.237 -1 1 -1 40 + 6581 439 1 Au 11 5 2 -2 2 F dxy 2.353 -1 1 -1 41 + 6582 439 1 Au 12 5 2 -1 2 F dyz 2.353 -1 1 -1 42 + 6583 439 1 Au 13 5 2 0 2 F dz2 2.353 -1 1 -1 43 + 6584 439 1 Au 14 5 2 1 2 F dxz 2.353 -1 1 -1 44 + 6585 439 1 Au 15 5 2 2 2 F dx2-y2 2.353 -1 1 -1 45 + 6586 440 1 Au 1 6 0 0 1 F s 6.557 -1 1 -1 46 + 6587 440 1 Au 2 6 0 0 2 F s 4.181 -1 1 -1 47 + 6588 440 1 Au 3 6 1 -1 1 F py 6.893 -1 1 -1 48 + 6589 440 1 Au 4 6 1 0 1 F pz 6.893 -1 1 -1 49 + 6590 440 1 Au 5 6 1 1 1 F px 6.893 -1 1 -1 50 + 6591 440 1 Au 6 5 2 -2 1 F dxy 6.237 -1 1 -1 51 + 6592 440 1 Au 7 5 2 -1 1 F dyz 6.237 -1 1 -1 52 + 6593 440 1 Au 8 5 2 0 1 F dz2 6.237 -1 1 -1 53 + 6594 440 1 Au 9 5 2 1 1 F dxz 6.237 -1 1 -1 54 + 6595 440 1 Au 10 5 2 2 1 F dx2-y2 6.237 -1 1 -1 55 + 6596 440 1 Au 11 5 2 -2 2 F dxy 2.353 -1 1 -1 56 + 6597 440 1 Au 12 5 2 -1 2 F dyz 2.353 -1 1 -1 57 + 6598 440 1 Au 13 5 2 0 2 F dz2 2.353 -1 1 -1 58 + 6599 440 1 Au 14 5 2 1 2 F dxz 2.353 -1 1 -1 59 + 6600 440 1 Au 15 5 2 2 2 F dx2-y2 2.353 -1 1 -1 60 + 6601 441 1 Au 1 6 0 0 1 F s 6.557 0 2 -1 1 + 6602 441 1 Au 2 6 0 0 2 F s 4.181 0 2 -1 2 + 6603 441 1 Au 3 6 1 -1 1 F py 6.893 0 2 -1 3 + 6604 441 1 Au 4 6 1 0 1 F pz 6.893 0 2 -1 4 + 6605 441 1 Au 5 6 1 1 1 F px 6.893 0 2 -1 5 + 6606 441 1 Au 6 5 2 -2 1 F dxy 6.237 0 2 -1 6 + 6607 441 1 Au 7 5 2 -1 1 F dyz 6.237 0 2 -1 7 + 6608 441 1 Au 8 5 2 0 1 F dz2 6.237 0 2 -1 8 + 6609 441 1 Au 9 5 2 1 1 F dxz 6.237 0 2 -1 9 + 6610 441 1 Au 10 5 2 2 1 F dx2-y2 6.237 0 2 -1 10 + 6611 441 1 Au 11 5 2 -2 2 F dxy 2.353 0 2 -1 11 + 6612 441 1 Au 12 5 2 -1 2 F dyz 2.353 0 2 -1 12 + 6613 441 1 Au 13 5 2 0 2 F dz2 2.353 0 2 -1 13 + 6614 441 1 Au 14 5 2 1 2 F dxz 2.353 0 2 -1 14 + 6615 441 1 Au 15 5 2 2 2 F dx2-y2 2.353 0 2 -1 15 + 6616 442 1 Au 1 6 0 0 1 F s 6.557 0 2 -1 16 + 6617 442 1 Au 2 6 0 0 2 F s 4.181 0 2 -1 17 + 6618 442 1 Au 3 6 1 -1 1 F py 6.893 0 2 -1 18 + 6619 442 1 Au 4 6 1 0 1 F pz 6.893 0 2 -1 19 + 6620 442 1 Au 5 6 1 1 1 F px 6.893 0 2 -1 20 + 6621 442 1 Au 6 5 2 -2 1 F dxy 6.237 0 2 -1 21 + 6622 442 1 Au 7 5 2 -1 1 F dyz 6.237 0 2 -1 22 + 6623 442 1 Au 8 5 2 0 1 F dz2 6.237 0 2 -1 23 + 6624 442 1 Au 9 5 2 1 1 F dxz 6.237 0 2 -1 24 + 6625 442 1 Au 10 5 2 2 1 F dx2-y2 6.237 0 2 -1 25 + 6626 442 1 Au 11 5 2 -2 2 F dxy 2.353 0 2 -1 26 + 6627 442 1 Au 12 5 2 -1 2 F dyz 2.353 0 2 -1 27 + 6628 442 1 Au 13 5 2 0 2 F dz2 2.353 0 2 -1 28 + 6629 442 1 Au 14 5 2 1 2 F dxz 2.353 0 2 -1 29 + 6630 442 1 Au 15 5 2 2 2 F dx2-y2 2.353 0 2 -1 30 + 6631 443 1 Au 1 6 0 0 1 F s 6.557 0 2 -1 31 + 6632 443 1 Au 2 6 0 0 2 F s 4.181 0 2 -1 32 + 6633 443 1 Au 3 6 1 -1 1 F py 6.893 0 2 -1 33 + 6634 443 1 Au 4 6 1 0 1 F pz 6.893 0 2 -1 34 + 6635 443 1 Au 5 6 1 1 1 F px 6.893 0 2 -1 35 + 6636 443 1 Au 6 5 2 -2 1 F dxy 6.237 0 2 -1 36 + 6637 443 1 Au 7 5 2 -1 1 F dyz 6.237 0 2 -1 37 + 6638 443 1 Au 8 5 2 0 1 F dz2 6.237 0 2 -1 38 + 6639 443 1 Au 9 5 2 1 1 F dxz 6.237 0 2 -1 39 + 6640 443 1 Au 10 5 2 2 1 F dx2-y2 6.237 0 2 -1 40 + 6641 443 1 Au 11 5 2 -2 2 F dxy 2.353 0 2 -1 41 + 6642 443 1 Au 12 5 2 -1 2 F dyz 2.353 0 2 -1 42 + 6643 443 1 Au 13 5 2 0 2 F dz2 2.353 0 2 -1 43 + 6644 443 1 Au 14 5 2 1 2 F dxz 2.353 0 2 -1 44 + 6645 443 1 Au 15 5 2 2 2 F dx2-y2 2.353 0 2 -1 45 + 6646 444 1 Au 1 6 0 0 1 F s 6.557 0 2 -1 46 + 6647 444 1 Au 2 6 0 0 2 F s 4.181 0 2 -1 47 + 6648 444 1 Au 3 6 1 -1 1 F py 6.893 0 2 -1 48 + 6649 444 1 Au 4 6 1 0 1 F pz 6.893 0 2 -1 49 + 6650 444 1 Au 5 6 1 1 1 F px 6.893 0 2 -1 50 + 6651 444 1 Au 6 5 2 -2 1 F dxy 6.237 0 2 -1 51 + 6652 444 1 Au 7 5 2 -1 1 F dyz 6.237 0 2 -1 52 + 6653 444 1 Au 8 5 2 0 1 F dz2 6.237 0 2 -1 53 + 6654 444 1 Au 9 5 2 1 1 F dxz 6.237 0 2 -1 54 + 6655 444 1 Au 10 5 2 2 1 F dx2-y2 6.237 0 2 -1 55 + 6656 444 1 Au 11 5 2 -2 2 F dxy 2.353 0 2 -1 56 + 6657 444 1 Au 12 5 2 -1 2 F dyz 2.353 0 2 -1 57 + 6658 444 1 Au 13 5 2 0 2 F dz2 2.353 0 2 -1 58 + 6659 444 1 Au 14 5 2 1 2 F dxz 2.353 0 2 -1 59 + 6660 444 1 Au 15 5 2 2 2 F dx2-y2 2.353 0 2 -1 60 + 6661 445 1 Au 1 6 0 0 1 F s 6.557 1 2 -1 1 + 6662 445 1 Au 2 6 0 0 2 F s 4.181 1 2 -1 2 + 6663 445 1 Au 3 6 1 -1 1 F py 6.893 1 2 -1 3 + 6664 445 1 Au 4 6 1 0 1 F pz 6.893 1 2 -1 4 + 6665 445 1 Au 5 6 1 1 1 F px 6.893 1 2 -1 5 + 6666 445 1 Au 6 5 2 -2 1 F dxy 6.237 1 2 -1 6 + 6667 445 1 Au 7 5 2 -1 1 F dyz 6.237 1 2 -1 7 + 6668 445 1 Au 8 5 2 0 1 F dz2 6.237 1 2 -1 8 + 6669 445 1 Au 9 5 2 1 1 F dxz 6.237 1 2 -1 9 + 6670 445 1 Au 10 5 2 2 1 F dx2-y2 6.237 1 2 -1 10 + 6671 445 1 Au 11 5 2 -2 2 F dxy 2.353 1 2 -1 11 + 6672 445 1 Au 12 5 2 -1 2 F dyz 2.353 1 2 -1 12 + 6673 445 1 Au 13 5 2 0 2 F dz2 2.353 1 2 -1 13 + 6674 445 1 Au 14 5 2 1 2 F dxz 2.353 1 2 -1 14 + 6675 445 1 Au 15 5 2 2 2 F dx2-y2 2.353 1 2 -1 15 + 6676 446 1 Au 1 6 0 0 1 F s 6.557 1 2 -1 16 + 6677 446 1 Au 2 6 0 0 2 F s 4.181 1 2 -1 17 + 6678 446 1 Au 3 6 1 -1 1 F py 6.893 1 2 -1 18 + 6679 446 1 Au 4 6 1 0 1 F pz 6.893 1 2 -1 19 + 6680 446 1 Au 5 6 1 1 1 F px 6.893 1 2 -1 20 + 6681 446 1 Au 6 5 2 -2 1 F dxy 6.237 1 2 -1 21 + 6682 446 1 Au 7 5 2 -1 1 F dyz 6.237 1 2 -1 22 + 6683 446 1 Au 8 5 2 0 1 F dz2 6.237 1 2 -1 23 + 6684 446 1 Au 9 5 2 1 1 F dxz 6.237 1 2 -1 24 + 6685 446 1 Au 10 5 2 2 1 F dx2-y2 6.237 1 2 -1 25 + 6686 446 1 Au 11 5 2 -2 2 F dxy 2.353 1 2 -1 26 + 6687 446 1 Au 12 5 2 -1 2 F dyz 2.353 1 2 -1 27 + 6688 446 1 Au 13 5 2 0 2 F dz2 2.353 1 2 -1 28 + 6689 446 1 Au 14 5 2 1 2 F dxz 2.353 1 2 -1 29 + 6690 446 1 Au 15 5 2 2 2 F dx2-y2 2.353 1 2 -1 30 + 6691 447 1 Au 1 6 0 0 1 F s 6.557 1 2 -1 31 + 6692 447 1 Au 2 6 0 0 2 F s 4.181 1 2 -1 32 + 6693 447 1 Au 3 6 1 -1 1 F py 6.893 1 2 -1 33 + 6694 447 1 Au 4 6 1 0 1 F pz 6.893 1 2 -1 34 + 6695 447 1 Au 5 6 1 1 1 F px 6.893 1 2 -1 35 + 6696 447 1 Au 6 5 2 -2 1 F dxy 6.237 1 2 -1 36 + 6697 447 1 Au 7 5 2 -1 1 F dyz 6.237 1 2 -1 37 + 6698 447 1 Au 8 5 2 0 1 F dz2 6.237 1 2 -1 38 + 6699 447 1 Au 9 5 2 1 1 F dxz 6.237 1 2 -1 39 + 6700 447 1 Au 10 5 2 2 1 F dx2-y2 6.237 1 2 -1 40 + 6701 447 1 Au 11 5 2 -2 2 F dxy 2.353 1 2 -1 41 + 6702 447 1 Au 12 5 2 -1 2 F dyz 2.353 1 2 -1 42 + 6703 447 1 Au 13 5 2 0 2 F dz2 2.353 1 2 -1 43 + 6704 447 1 Au 14 5 2 1 2 F dxz 2.353 1 2 -1 44 + 6705 447 1 Au 15 5 2 2 2 F dx2-y2 2.353 1 2 -1 45 + 6706 448 1 Au 1 6 0 0 1 F s 6.557 1 2 -1 46 + 6707 448 1 Au 2 6 0 0 2 F s 4.181 1 2 -1 47 + 6708 448 1 Au 3 6 1 -1 1 F py 6.893 1 2 -1 48 + 6709 448 1 Au 4 6 1 0 1 F pz 6.893 1 2 -1 49 + 6710 448 1 Au 5 6 1 1 1 F px 6.893 1 2 -1 50 + 6711 448 1 Au 6 5 2 -2 1 F dxy 6.237 1 2 -1 51 + 6712 448 1 Au 7 5 2 -1 1 F dyz 6.237 1 2 -1 52 + 6713 448 1 Au 8 5 2 0 1 F dz2 6.237 1 2 -1 53 + 6714 448 1 Au 9 5 2 1 1 F dxz 6.237 1 2 -1 54 + 6715 448 1 Au 10 5 2 2 1 F dx2-y2 6.237 1 2 -1 55 + 6716 448 1 Au 11 5 2 -2 2 F dxy 2.353 1 2 -1 56 + 6717 448 1 Au 12 5 2 -1 2 F dyz 2.353 1 2 -1 57 + 6718 448 1 Au 13 5 2 0 2 F dz2 2.353 1 2 -1 58 + 6719 448 1 Au 14 5 2 1 2 F dxz 2.353 1 2 -1 59 + 6720 448 1 Au 15 5 2 2 2 F dx2-y2 2.353 1 2 -1 60 + 6721 449 1 Au 1 6 0 0 1 F s 6.557 2 2 -1 1 + 6722 449 1 Au 2 6 0 0 2 F s 4.181 2 2 -1 2 + 6723 449 1 Au 3 6 1 -1 1 F py 6.893 2 2 -1 3 + 6724 449 1 Au 4 6 1 0 1 F pz 6.893 2 2 -1 4 + 6725 449 1 Au 5 6 1 1 1 F px 6.893 2 2 -1 5 + 6726 449 1 Au 6 5 2 -2 1 F dxy 6.237 2 2 -1 6 + 6727 449 1 Au 7 5 2 -1 1 F dyz 6.237 2 2 -1 7 + 6728 449 1 Au 8 5 2 0 1 F dz2 6.237 2 2 -1 8 + 6729 449 1 Au 9 5 2 1 1 F dxz 6.237 2 2 -1 9 + 6730 449 1 Au 10 5 2 2 1 F dx2-y2 6.237 2 2 -1 10 + 6731 449 1 Au 11 5 2 -2 2 F dxy 2.353 2 2 -1 11 + 6732 449 1 Au 12 5 2 -1 2 F dyz 2.353 2 2 -1 12 + 6733 449 1 Au 13 5 2 0 2 F dz2 2.353 2 2 -1 13 + 6734 449 1 Au 14 5 2 1 2 F dxz 2.353 2 2 -1 14 + 6735 449 1 Au 15 5 2 2 2 F dx2-y2 2.353 2 2 -1 15 + 6736 450 1 Au 1 6 0 0 1 F s 6.557 2 2 -1 16 + 6737 450 1 Au 2 6 0 0 2 F s 4.181 2 2 -1 17 + 6738 450 1 Au 3 6 1 -1 1 F py 6.893 2 2 -1 18 + 6739 450 1 Au 4 6 1 0 1 F pz 6.893 2 2 -1 19 + 6740 450 1 Au 5 6 1 1 1 F px 6.893 2 2 -1 20 + 6741 450 1 Au 6 5 2 -2 1 F dxy 6.237 2 2 -1 21 + 6742 450 1 Au 7 5 2 -1 1 F dyz 6.237 2 2 -1 22 + 6743 450 1 Au 8 5 2 0 1 F dz2 6.237 2 2 -1 23 + 6744 450 1 Au 9 5 2 1 1 F dxz 6.237 2 2 -1 24 + 6745 450 1 Au 10 5 2 2 1 F dx2-y2 6.237 2 2 -1 25 + 6746 450 1 Au 11 5 2 -2 2 F dxy 2.353 2 2 -1 26 + 6747 450 1 Au 12 5 2 -1 2 F dyz 2.353 2 2 -1 27 + 6748 450 1 Au 13 5 2 0 2 F dz2 2.353 2 2 -1 28 + 6749 450 1 Au 14 5 2 1 2 F dxz 2.353 2 2 -1 29 + 6750 450 1 Au 15 5 2 2 2 F dx2-y2 2.353 2 2 -1 30 + 6751 451 1 Au 1 6 0 0 1 F s 6.557 2 2 -1 31 + 6752 451 1 Au 2 6 0 0 2 F s 4.181 2 2 -1 32 + 6753 451 1 Au 3 6 1 -1 1 F py 6.893 2 2 -1 33 + 6754 451 1 Au 4 6 1 0 1 F pz 6.893 2 2 -1 34 + 6755 451 1 Au 5 6 1 1 1 F px 6.893 2 2 -1 35 + 6756 451 1 Au 6 5 2 -2 1 F dxy 6.237 2 2 -1 36 + 6757 451 1 Au 7 5 2 -1 1 F dyz 6.237 2 2 -1 37 + 6758 451 1 Au 8 5 2 0 1 F dz2 6.237 2 2 -1 38 + 6759 451 1 Au 9 5 2 1 1 F dxz 6.237 2 2 -1 39 + 6760 451 1 Au 10 5 2 2 1 F dx2-y2 6.237 2 2 -1 40 + 6761 451 1 Au 11 5 2 -2 2 F dxy 2.353 2 2 -1 41 + 6762 451 1 Au 12 5 2 -1 2 F dyz 2.353 2 2 -1 42 + 6763 451 1 Au 13 5 2 0 2 F dz2 2.353 2 2 -1 43 + 6764 451 1 Au 14 5 2 1 2 F dxz 2.353 2 2 -1 44 + 6765 451 1 Au 15 5 2 2 2 F dx2-y2 2.353 2 2 -1 45 + 6766 452 1 Au 1 6 0 0 1 F s 6.557 2 2 -1 46 + 6767 452 1 Au 2 6 0 0 2 F s 4.181 2 2 -1 47 + 6768 452 1 Au 3 6 1 -1 1 F py 6.893 2 2 -1 48 + 6769 452 1 Au 4 6 1 0 1 F pz 6.893 2 2 -1 49 + 6770 452 1 Au 5 6 1 1 1 F px 6.893 2 2 -1 50 + 6771 452 1 Au 6 5 2 -2 1 F dxy 6.237 2 2 -1 51 + 6772 452 1 Au 7 5 2 -1 1 F dyz 6.237 2 2 -1 52 + 6773 452 1 Au 8 5 2 0 1 F dz2 6.237 2 2 -1 53 + 6774 452 1 Au 9 5 2 1 1 F dxz 6.237 2 2 -1 54 + 6775 452 1 Au 10 5 2 2 1 F dx2-y2 6.237 2 2 -1 55 + 6776 452 1 Au 11 5 2 -2 2 F dxy 2.353 2 2 -1 56 + 6777 452 1 Au 12 5 2 -1 2 F dyz 2.353 2 2 -1 57 + 6778 452 1 Au 13 5 2 0 2 F dz2 2.353 2 2 -1 58 + 6779 452 1 Au 14 5 2 1 2 F dxz 2.353 2 2 -1 59 + 6780 452 1 Au 15 5 2 2 2 F dx2-y2 2.353 2 2 -1 60 + 6781 453 1 Au 1 6 0 0 1 F s 6.557 -2 2 -1 1 + 6782 453 1 Au 2 6 0 0 2 F s 4.181 -2 2 -1 2 + 6783 453 1 Au 3 6 1 -1 1 F py 6.893 -2 2 -1 3 + 6784 453 1 Au 4 6 1 0 1 F pz 6.893 -2 2 -1 4 + 6785 453 1 Au 5 6 1 1 1 F px 6.893 -2 2 -1 5 + 6786 453 1 Au 6 5 2 -2 1 F dxy 6.237 -2 2 -1 6 + 6787 453 1 Au 7 5 2 -1 1 F dyz 6.237 -2 2 -1 7 + 6788 453 1 Au 8 5 2 0 1 F dz2 6.237 -2 2 -1 8 + 6789 453 1 Au 9 5 2 1 1 F dxz 6.237 -2 2 -1 9 + 6790 453 1 Au 10 5 2 2 1 F dx2-y2 6.237 -2 2 -1 10 + 6791 453 1 Au 11 5 2 -2 2 F dxy 2.353 -2 2 -1 11 + 6792 453 1 Au 12 5 2 -1 2 F dyz 2.353 -2 2 -1 12 + 6793 453 1 Au 13 5 2 0 2 F dz2 2.353 -2 2 -1 13 + 6794 453 1 Au 14 5 2 1 2 F dxz 2.353 -2 2 -1 14 + 6795 453 1 Au 15 5 2 2 2 F dx2-y2 2.353 -2 2 -1 15 + 6796 454 1 Au 1 6 0 0 1 F s 6.557 -2 2 -1 16 + 6797 454 1 Au 2 6 0 0 2 F s 4.181 -2 2 -1 17 + 6798 454 1 Au 3 6 1 -1 1 F py 6.893 -2 2 -1 18 + 6799 454 1 Au 4 6 1 0 1 F pz 6.893 -2 2 -1 19 + 6800 454 1 Au 5 6 1 1 1 F px 6.893 -2 2 -1 20 + 6801 454 1 Au 6 5 2 -2 1 F dxy 6.237 -2 2 -1 21 + 6802 454 1 Au 7 5 2 -1 1 F dyz 6.237 -2 2 -1 22 + 6803 454 1 Au 8 5 2 0 1 F dz2 6.237 -2 2 -1 23 + 6804 454 1 Au 9 5 2 1 1 F dxz 6.237 -2 2 -1 24 + 6805 454 1 Au 10 5 2 2 1 F dx2-y2 6.237 -2 2 -1 25 + 6806 454 1 Au 11 5 2 -2 2 F dxy 2.353 -2 2 -1 26 + 6807 454 1 Au 12 5 2 -1 2 F dyz 2.353 -2 2 -1 27 + 6808 454 1 Au 13 5 2 0 2 F dz2 2.353 -2 2 -1 28 + 6809 454 1 Au 14 5 2 1 2 F dxz 2.353 -2 2 -1 29 + 6810 454 1 Au 15 5 2 2 2 F dx2-y2 2.353 -2 2 -1 30 + 6811 455 1 Au 1 6 0 0 1 F s 6.557 -2 2 -1 31 + 6812 455 1 Au 2 6 0 0 2 F s 4.181 -2 2 -1 32 + 6813 455 1 Au 3 6 1 -1 1 F py 6.893 -2 2 -1 33 + 6814 455 1 Au 4 6 1 0 1 F pz 6.893 -2 2 -1 34 + 6815 455 1 Au 5 6 1 1 1 F px 6.893 -2 2 -1 35 + 6816 455 1 Au 6 5 2 -2 1 F dxy 6.237 -2 2 -1 36 + 6817 455 1 Au 7 5 2 -1 1 F dyz 6.237 -2 2 -1 37 + 6818 455 1 Au 8 5 2 0 1 F dz2 6.237 -2 2 -1 38 + 6819 455 1 Au 9 5 2 1 1 F dxz 6.237 -2 2 -1 39 + 6820 455 1 Au 10 5 2 2 1 F dx2-y2 6.237 -2 2 -1 40 + 6821 455 1 Au 11 5 2 -2 2 F dxy 2.353 -2 2 -1 41 + 6822 455 1 Au 12 5 2 -1 2 F dyz 2.353 -2 2 -1 42 + 6823 455 1 Au 13 5 2 0 2 F dz2 2.353 -2 2 -1 43 + 6824 455 1 Au 14 5 2 1 2 F dxz 2.353 -2 2 -1 44 + 6825 455 1 Au 15 5 2 2 2 F dx2-y2 2.353 -2 2 -1 45 + 6826 456 1 Au 1 6 0 0 1 F s 6.557 -2 2 -1 46 + 6827 456 1 Au 2 6 0 0 2 F s 4.181 -2 2 -1 47 + 6828 456 1 Au 3 6 1 -1 1 F py 6.893 -2 2 -1 48 + 6829 456 1 Au 4 6 1 0 1 F pz 6.893 -2 2 -1 49 + 6830 456 1 Au 5 6 1 1 1 F px 6.893 -2 2 -1 50 + 6831 456 1 Au 6 5 2 -2 1 F dxy 6.237 -2 2 -1 51 + 6832 456 1 Au 7 5 2 -1 1 F dyz 6.237 -2 2 -1 52 + 6833 456 1 Au 8 5 2 0 1 F dz2 6.237 -2 2 -1 53 + 6834 456 1 Au 9 5 2 1 1 F dxz 6.237 -2 2 -1 54 + 6835 456 1 Au 10 5 2 2 1 F dx2-y2 6.237 -2 2 -1 55 + 6836 456 1 Au 11 5 2 -2 2 F dxy 2.353 -2 2 -1 56 + 6837 456 1 Au 12 5 2 -1 2 F dyz 2.353 -2 2 -1 57 + 6838 456 1 Au 13 5 2 0 2 F dz2 2.353 -2 2 -1 58 + 6839 456 1 Au 14 5 2 1 2 F dxz 2.353 -2 2 -1 59 + 6840 456 1 Au 15 5 2 2 2 F dx2-y2 2.353 -2 2 -1 60 + 6841 457 1 Au 1 6 0 0 1 F s 6.557 -1 2 -1 1 + 6842 457 1 Au 2 6 0 0 2 F s 4.181 -1 2 -1 2 + 6843 457 1 Au 3 6 1 -1 1 F py 6.893 -1 2 -1 3 + 6844 457 1 Au 4 6 1 0 1 F pz 6.893 -1 2 -1 4 + 6845 457 1 Au 5 6 1 1 1 F px 6.893 -1 2 -1 5 + 6846 457 1 Au 6 5 2 -2 1 F dxy 6.237 -1 2 -1 6 + 6847 457 1 Au 7 5 2 -1 1 F dyz 6.237 -1 2 -1 7 + 6848 457 1 Au 8 5 2 0 1 F dz2 6.237 -1 2 -1 8 + 6849 457 1 Au 9 5 2 1 1 F dxz 6.237 -1 2 -1 9 + 6850 457 1 Au 10 5 2 2 1 F dx2-y2 6.237 -1 2 -1 10 + 6851 457 1 Au 11 5 2 -2 2 F dxy 2.353 -1 2 -1 11 + 6852 457 1 Au 12 5 2 -1 2 F dyz 2.353 -1 2 -1 12 + 6853 457 1 Au 13 5 2 0 2 F dz2 2.353 -1 2 -1 13 + 6854 457 1 Au 14 5 2 1 2 F dxz 2.353 -1 2 -1 14 + 6855 457 1 Au 15 5 2 2 2 F dx2-y2 2.353 -1 2 -1 15 + 6856 458 1 Au 1 6 0 0 1 F s 6.557 -1 2 -1 16 + 6857 458 1 Au 2 6 0 0 2 F s 4.181 -1 2 -1 17 + 6858 458 1 Au 3 6 1 -1 1 F py 6.893 -1 2 -1 18 + 6859 458 1 Au 4 6 1 0 1 F pz 6.893 -1 2 -1 19 + 6860 458 1 Au 5 6 1 1 1 F px 6.893 -1 2 -1 20 + 6861 458 1 Au 6 5 2 -2 1 F dxy 6.237 -1 2 -1 21 + 6862 458 1 Au 7 5 2 -1 1 F dyz 6.237 -1 2 -1 22 + 6863 458 1 Au 8 5 2 0 1 F dz2 6.237 -1 2 -1 23 + 6864 458 1 Au 9 5 2 1 1 F dxz 6.237 -1 2 -1 24 + 6865 458 1 Au 10 5 2 2 1 F dx2-y2 6.237 -1 2 -1 25 + 6866 458 1 Au 11 5 2 -2 2 F dxy 2.353 -1 2 -1 26 + 6867 458 1 Au 12 5 2 -1 2 F dyz 2.353 -1 2 -1 27 + 6868 458 1 Au 13 5 2 0 2 F dz2 2.353 -1 2 -1 28 + 6869 458 1 Au 14 5 2 1 2 F dxz 2.353 -1 2 -1 29 + 6870 458 1 Au 15 5 2 2 2 F dx2-y2 2.353 -1 2 -1 30 + 6871 459 1 Au 1 6 0 0 1 F s 6.557 -1 2 -1 31 + 6872 459 1 Au 2 6 0 0 2 F s 4.181 -1 2 -1 32 + 6873 459 1 Au 3 6 1 -1 1 F py 6.893 -1 2 -1 33 + 6874 459 1 Au 4 6 1 0 1 F pz 6.893 -1 2 -1 34 + 6875 459 1 Au 5 6 1 1 1 F px 6.893 -1 2 -1 35 + 6876 459 1 Au 6 5 2 -2 1 F dxy 6.237 -1 2 -1 36 + 6877 459 1 Au 7 5 2 -1 1 F dyz 6.237 -1 2 -1 37 + 6878 459 1 Au 8 5 2 0 1 F dz2 6.237 -1 2 -1 38 + 6879 459 1 Au 9 5 2 1 1 F dxz 6.237 -1 2 -1 39 + 6880 459 1 Au 10 5 2 2 1 F dx2-y2 6.237 -1 2 -1 40 + 6881 459 1 Au 11 5 2 -2 2 F dxy 2.353 -1 2 -1 41 + 6882 459 1 Au 12 5 2 -1 2 F dyz 2.353 -1 2 -1 42 + 6883 459 1 Au 13 5 2 0 2 F dz2 2.353 -1 2 -1 43 + 6884 459 1 Au 14 5 2 1 2 F dxz 2.353 -1 2 -1 44 + 6885 459 1 Au 15 5 2 2 2 F dx2-y2 2.353 -1 2 -1 45 + 6886 460 1 Au 1 6 0 0 1 F s 6.557 -1 2 -1 46 + 6887 460 1 Au 2 6 0 0 2 F s 4.181 -1 2 -1 47 + 6888 460 1 Au 3 6 1 -1 1 F py 6.893 -1 2 -1 48 + 6889 460 1 Au 4 6 1 0 1 F pz 6.893 -1 2 -1 49 + 6890 460 1 Au 5 6 1 1 1 F px 6.893 -1 2 -1 50 + 6891 460 1 Au 6 5 2 -2 1 F dxy 6.237 -1 2 -1 51 + 6892 460 1 Au 7 5 2 -1 1 F dyz 6.237 -1 2 -1 52 + 6893 460 1 Au 8 5 2 0 1 F dz2 6.237 -1 2 -1 53 + 6894 460 1 Au 9 5 2 1 1 F dxz 6.237 -1 2 -1 54 + 6895 460 1 Au 10 5 2 2 1 F dx2-y2 6.237 -1 2 -1 55 + 6896 460 1 Au 11 5 2 -2 2 F dxy 2.353 -1 2 -1 56 + 6897 460 1 Au 12 5 2 -1 2 F dyz 2.353 -1 2 -1 57 + 6898 460 1 Au 13 5 2 0 2 F dz2 2.353 -1 2 -1 58 + 6899 460 1 Au 14 5 2 1 2 F dxz 2.353 -1 2 -1 59 + 6900 460 1 Au 15 5 2 2 2 F dx2-y2 2.353 -1 2 -1 60 + 6901 461 1 Au 1 6 0 0 1 F s 6.557 0 -2 -1 1 + 6902 461 1 Au 2 6 0 0 2 F s 4.181 0 -2 -1 2 + 6903 461 1 Au 3 6 1 -1 1 F py 6.893 0 -2 -1 3 + 6904 461 1 Au 4 6 1 0 1 F pz 6.893 0 -2 -1 4 + 6905 461 1 Au 5 6 1 1 1 F px 6.893 0 -2 -1 5 + 6906 461 1 Au 6 5 2 -2 1 F dxy 6.237 0 -2 -1 6 + 6907 461 1 Au 7 5 2 -1 1 F dyz 6.237 0 -2 -1 7 + 6908 461 1 Au 8 5 2 0 1 F dz2 6.237 0 -2 -1 8 + 6909 461 1 Au 9 5 2 1 1 F dxz 6.237 0 -2 -1 9 + 6910 461 1 Au 10 5 2 2 1 F dx2-y2 6.237 0 -2 -1 10 + 6911 461 1 Au 11 5 2 -2 2 F dxy 2.353 0 -2 -1 11 + 6912 461 1 Au 12 5 2 -1 2 F dyz 2.353 0 -2 -1 12 + 6913 461 1 Au 13 5 2 0 2 F dz2 2.353 0 -2 -1 13 + 6914 461 1 Au 14 5 2 1 2 F dxz 2.353 0 -2 -1 14 + 6915 461 1 Au 15 5 2 2 2 F dx2-y2 2.353 0 -2 -1 15 + 6916 462 1 Au 1 6 0 0 1 F s 6.557 0 -2 -1 16 + 6917 462 1 Au 2 6 0 0 2 F s 4.181 0 -2 -1 17 + 6918 462 1 Au 3 6 1 -1 1 F py 6.893 0 -2 -1 18 + 6919 462 1 Au 4 6 1 0 1 F pz 6.893 0 -2 -1 19 + 6920 462 1 Au 5 6 1 1 1 F px 6.893 0 -2 -1 20 + 6921 462 1 Au 6 5 2 -2 1 F dxy 6.237 0 -2 -1 21 + 6922 462 1 Au 7 5 2 -1 1 F dyz 6.237 0 -2 -1 22 + 6923 462 1 Au 8 5 2 0 1 F dz2 6.237 0 -2 -1 23 + 6924 462 1 Au 9 5 2 1 1 F dxz 6.237 0 -2 -1 24 + 6925 462 1 Au 10 5 2 2 1 F dx2-y2 6.237 0 -2 -1 25 + 6926 462 1 Au 11 5 2 -2 2 F dxy 2.353 0 -2 -1 26 + 6927 462 1 Au 12 5 2 -1 2 F dyz 2.353 0 -2 -1 27 + 6928 462 1 Au 13 5 2 0 2 F dz2 2.353 0 -2 -1 28 + 6929 462 1 Au 14 5 2 1 2 F dxz 2.353 0 -2 -1 29 + 6930 462 1 Au 15 5 2 2 2 F dx2-y2 2.353 0 -2 -1 30 + 6931 463 1 Au 1 6 0 0 1 F s 6.557 0 -2 -1 31 + 6932 463 1 Au 2 6 0 0 2 F s 4.181 0 -2 -1 32 + 6933 463 1 Au 3 6 1 -1 1 F py 6.893 0 -2 -1 33 + 6934 463 1 Au 4 6 1 0 1 F pz 6.893 0 -2 -1 34 + 6935 463 1 Au 5 6 1 1 1 F px 6.893 0 -2 -1 35 + 6936 463 1 Au 6 5 2 -2 1 F dxy 6.237 0 -2 -1 36 + 6937 463 1 Au 7 5 2 -1 1 F dyz 6.237 0 -2 -1 37 + 6938 463 1 Au 8 5 2 0 1 F dz2 6.237 0 -2 -1 38 + 6939 463 1 Au 9 5 2 1 1 F dxz 6.237 0 -2 -1 39 + 6940 463 1 Au 10 5 2 2 1 F dx2-y2 6.237 0 -2 -1 40 + 6941 463 1 Au 11 5 2 -2 2 F dxy 2.353 0 -2 -1 41 + 6942 463 1 Au 12 5 2 -1 2 F dyz 2.353 0 -2 -1 42 + 6943 463 1 Au 13 5 2 0 2 F dz2 2.353 0 -2 -1 43 + 6944 463 1 Au 14 5 2 1 2 F dxz 2.353 0 -2 -1 44 + 6945 463 1 Au 15 5 2 2 2 F dx2-y2 2.353 0 -2 -1 45 + 6946 464 1 Au 1 6 0 0 1 F s 6.557 0 -2 -1 46 + 6947 464 1 Au 2 6 0 0 2 F s 4.181 0 -2 -1 47 + 6948 464 1 Au 3 6 1 -1 1 F py 6.893 0 -2 -1 48 + 6949 464 1 Au 4 6 1 0 1 F pz 6.893 0 -2 -1 49 + 6950 464 1 Au 5 6 1 1 1 F px 6.893 0 -2 -1 50 + 6951 464 1 Au 6 5 2 -2 1 F dxy 6.237 0 -2 -1 51 + 6952 464 1 Au 7 5 2 -1 1 F dyz 6.237 0 -2 -1 52 + 6953 464 1 Au 8 5 2 0 1 F dz2 6.237 0 -2 -1 53 + 6954 464 1 Au 9 5 2 1 1 F dxz 6.237 0 -2 -1 54 + 6955 464 1 Au 10 5 2 2 1 F dx2-y2 6.237 0 -2 -1 55 + 6956 464 1 Au 11 5 2 -2 2 F dxy 2.353 0 -2 -1 56 + 6957 464 1 Au 12 5 2 -1 2 F dyz 2.353 0 -2 -1 57 + 6958 464 1 Au 13 5 2 0 2 F dz2 2.353 0 -2 -1 58 + 6959 464 1 Au 14 5 2 1 2 F dxz 2.353 0 -2 -1 59 + 6960 464 1 Au 15 5 2 2 2 F dx2-y2 2.353 0 -2 -1 60 + 6961 465 1 Au 1 6 0 0 1 F s 6.557 1 -2 -1 1 + 6962 465 1 Au 2 6 0 0 2 F s 4.181 1 -2 -1 2 + 6963 465 1 Au 3 6 1 -1 1 F py 6.893 1 -2 -1 3 + 6964 465 1 Au 4 6 1 0 1 F pz 6.893 1 -2 -1 4 + 6965 465 1 Au 5 6 1 1 1 F px 6.893 1 -2 -1 5 + 6966 465 1 Au 6 5 2 -2 1 F dxy 6.237 1 -2 -1 6 + 6967 465 1 Au 7 5 2 -1 1 F dyz 6.237 1 -2 -1 7 + 6968 465 1 Au 8 5 2 0 1 F dz2 6.237 1 -2 -1 8 + 6969 465 1 Au 9 5 2 1 1 F dxz 6.237 1 -2 -1 9 + 6970 465 1 Au 10 5 2 2 1 F dx2-y2 6.237 1 -2 -1 10 + 6971 465 1 Au 11 5 2 -2 2 F dxy 2.353 1 -2 -1 11 + 6972 465 1 Au 12 5 2 -1 2 F dyz 2.353 1 -2 -1 12 + 6973 465 1 Au 13 5 2 0 2 F dz2 2.353 1 -2 -1 13 + 6974 465 1 Au 14 5 2 1 2 F dxz 2.353 1 -2 -1 14 + 6975 465 1 Au 15 5 2 2 2 F dx2-y2 2.353 1 -2 -1 15 + 6976 466 1 Au 1 6 0 0 1 F s 6.557 1 -2 -1 16 + 6977 466 1 Au 2 6 0 0 2 F s 4.181 1 -2 -1 17 + 6978 466 1 Au 3 6 1 -1 1 F py 6.893 1 -2 -1 18 + 6979 466 1 Au 4 6 1 0 1 F pz 6.893 1 -2 -1 19 + 6980 466 1 Au 5 6 1 1 1 F px 6.893 1 -2 -1 20 + 6981 466 1 Au 6 5 2 -2 1 F dxy 6.237 1 -2 -1 21 + 6982 466 1 Au 7 5 2 -1 1 F dyz 6.237 1 -2 -1 22 + 6983 466 1 Au 8 5 2 0 1 F dz2 6.237 1 -2 -1 23 + 6984 466 1 Au 9 5 2 1 1 F dxz 6.237 1 -2 -1 24 + 6985 466 1 Au 10 5 2 2 1 F dx2-y2 6.237 1 -2 -1 25 + 6986 466 1 Au 11 5 2 -2 2 F dxy 2.353 1 -2 -1 26 + 6987 466 1 Au 12 5 2 -1 2 F dyz 2.353 1 -2 -1 27 + 6988 466 1 Au 13 5 2 0 2 F dz2 2.353 1 -2 -1 28 + 6989 466 1 Au 14 5 2 1 2 F dxz 2.353 1 -2 -1 29 + 6990 466 1 Au 15 5 2 2 2 F dx2-y2 2.353 1 -2 -1 30 + 6991 467 1 Au 1 6 0 0 1 F s 6.557 1 -2 -1 31 + 6992 467 1 Au 2 6 0 0 2 F s 4.181 1 -2 -1 32 + 6993 467 1 Au 3 6 1 -1 1 F py 6.893 1 -2 -1 33 + 6994 467 1 Au 4 6 1 0 1 F pz 6.893 1 -2 -1 34 + 6995 467 1 Au 5 6 1 1 1 F px 6.893 1 -2 -1 35 + 6996 467 1 Au 6 5 2 -2 1 F dxy 6.237 1 -2 -1 36 + 6997 467 1 Au 7 5 2 -1 1 F dyz 6.237 1 -2 -1 37 + 6998 467 1 Au 8 5 2 0 1 F dz2 6.237 1 -2 -1 38 + 6999 467 1 Au 9 5 2 1 1 F dxz 6.237 1 -2 -1 39 + 7000 467 1 Au 10 5 2 2 1 F dx2-y2 6.237 1 -2 -1 40 + 7001 467 1 Au 11 5 2 -2 2 F dxy 2.353 1 -2 -1 41 + 7002 467 1 Au 12 5 2 -1 2 F dyz 2.353 1 -2 -1 42 + 7003 467 1 Au 13 5 2 0 2 F dz2 2.353 1 -2 -1 43 + 7004 467 1 Au 14 5 2 1 2 F dxz 2.353 1 -2 -1 44 + 7005 467 1 Au 15 5 2 2 2 F dx2-y2 2.353 1 -2 -1 45 + 7006 468 1 Au 1 6 0 0 1 F s 6.557 1 -2 -1 46 + 7007 468 1 Au 2 6 0 0 2 F s 4.181 1 -2 -1 47 + 7008 468 1 Au 3 6 1 -1 1 F py 6.893 1 -2 -1 48 + 7009 468 1 Au 4 6 1 0 1 F pz 6.893 1 -2 -1 49 + 7010 468 1 Au 5 6 1 1 1 F px 6.893 1 -2 -1 50 + 7011 468 1 Au 6 5 2 -2 1 F dxy 6.237 1 -2 -1 51 + 7012 468 1 Au 7 5 2 -1 1 F dyz 6.237 1 -2 -1 52 + 7013 468 1 Au 8 5 2 0 1 F dz2 6.237 1 -2 -1 53 + 7014 468 1 Au 9 5 2 1 1 F dxz 6.237 1 -2 -1 54 + 7015 468 1 Au 10 5 2 2 1 F dx2-y2 6.237 1 -2 -1 55 + 7016 468 1 Au 11 5 2 -2 2 F dxy 2.353 1 -2 -1 56 + 7017 468 1 Au 12 5 2 -1 2 F dyz 2.353 1 -2 -1 57 + 7018 468 1 Au 13 5 2 0 2 F dz2 2.353 1 -2 -1 58 + 7019 468 1 Au 14 5 2 1 2 F dxz 2.353 1 -2 -1 59 + 7020 468 1 Au 15 5 2 2 2 F dx2-y2 2.353 1 -2 -1 60 + 7021 469 1 Au 1 6 0 0 1 F s 6.557 2 -2 -1 1 + 7022 469 1 Au 2 6 0 0 2 F s 4.181 2 -2 -1 2 + 7023 469 1 Au 3 6 1 -1 1 F py 6.893 2 -2 -1 3 + 7024 469 1 Au 4 6 1 0 1 F pz 6.893 2 -2 -1 4 + 7025 469 1 Au 5 6 1 1 1 F px 6.893 2 -2 -1 5 + 7026 469 1 Au 6 5 2 -2 1 F dxy 6.237 2 -2 -1 6 + 7027 469 1 Au 7 5 2 -1 1 F dyz 6.237 2 -2 -1 7 + 7028 469 1 Au 8 5 2 0 1 F dz2 6.237 2 -2 -1 8 + 7029 469 1 Au 9 5 2 1 1 F dxz 6.237 2 -2 -1 9 + 7030 469 1 Au 10 5 2 2 1 F dx2-y2 6.237 2 -2 -1 10 + 7031 469 1 Au 11 5 2 -2 2 F dxy 2.353 2 -2 -1 11 + 7032 469 1 Au 12 5 2 -1 2 F dyz 2.353 2 -2 -1 12 + 7033 469 1 Au 13 5 2 0 2 F dz2 2.353 2 -2 -1 13 + 7034 469 1 Au 14 5 2 1 2 F dxz 2.353 2 -2 -1 14 + 7035 469 1 Au 15 5 2 2 2 F dx2-y2 2.353 2 -2 -1 15 + 7036 470 1 Au 1 6 0 0 1 F s 6.557 2 -2 -1 16 + 7037 470 1 Au 2 6 0 0 2 F s 4.181 2 -2 -1 17 + 7038 470 1 Au 3 6 1 -1 1 F py 6.893 2 -2 -1 18 + 7039 470 1 Au 4 6 1 0 1 F pz 6.893 2 -2 -1 19 + 7040 470 1 Au 5 6 1 1 1 F px 6.893 2 -2 -1 20 + 7041 470 1 Au 6 5 2 -2 1 F dxy 6.237 2 -2 -1 21 + 7042 470 1 Au 7 5 2 -1 1 F dyz 6.237 2 -2 -1 22 + 7043 470 1 Au 8 5 2 0 1 F dz2 6.237 2 -2 -1 23 + 7044 470 1 Au 9 5 2 1 1 F dxz 6.237 2 -2 -1 24 + 7045 470 1 Au 10 5 2 2 1 F dx2-y2 6.237 2 -2 -1 25 + 7046 470 1 Au 11 5 2 -2 2 F dxy 2.353 2 -2 -1 26 + 7047 470 1 Au 12 5 2 -1 2 F dyz 2.353 2 -2 -1 27 + 7048 470 1 Au 13 5 2 0 2 F dz2 2.353 2 -2 -1 28 + 7049 470 1 Au 14 5 2 1 2 F dxz 2.353 2 -2 -1 29 + 7050 470 1 Au 15 5 2 2 2 F dx2-y2 2.353 2 -2 -1 30 + 7051 471 1 Au 1 6 0 0 1 F s 6.557 2 -2 -1 31 + 7052 471 1 Au 2 6 0 0 2 F s 4.181 2 -2 -1 32 + 7053 471 1 Au 3 6 1 -1 1 F py 6.893 2 -2 -1 33 + 7054 471 1 Au 4 6 1 0 1 F pz 6.893 2 -2 -1 34 + 7055 471 1 Au 5 6 1 1 1 F px 6.893 2 -2 -1 35 + 7056 471 1 Au 6 5 2 -2 1 F dxy 6.237 2 -2 -1 36 + 7057 471 1 Au 7 5 2 -1 1 F dyz 6.237 2 -2 -1 37 + 7058 471 1 Au 8 5 2 0 1 F dz2 6.237 2 -2 -1 38 + 7059 471 1 Au 9 5 2 1 1 F dxz 6.237 2 -2 -1 39 + 7060 471 1 Au 10 5 2 2 1 F dx2-y2 6.237 2 -2 -1 40 + 7061 471 1 Au 11 5 2 -2 2 F dxy 2.353 2 -2 -1 41 + 7062 471 1 Au 12 5 2 -1 2 F dyz 2.353 2 -2 -1 42 + 7063 471 1 Au 13 5 2 0 2 F dz2 2.353 2 -2 -1 43 + 7064 471 1 Au 14 5 2 1 2 F dxz 2.353 2 -2 -1 44 + 7065 471 1 Au 15 5 2 2 2 F dx2-y2 2.353 2 -2 -1 45 + 7066 472 1 Au 1 6 0 0 1 F s 6.557 2 -2 -1 46 + 7067 472 1 Au 2 6 0 0 2 F s 4.181 2 -2 -1 47 + 7068 472 1 Au 3 6 1 -1 1 F py 6.893 2 -2 -1 48 + 7069 472 1 Au 4 6 1 0 1 F pz 6.893 2 -2 -1 49 + 7070 472 1 Au 5 6 1 1 1 F px 6.893 2 -2 -1 50 + 7071 472 1 Au 6 5 2 -2 1 F dxy 6.237 2 -2 -1 51 + 7072 472 1 Au 7 5 2 -1 1 F dyz 6.237 2 -2 -1 52 + 7073 472 1 Au 8 5 2 0 1 F dz2 6.237 2 -2 -1 53 + 7074 472 1 Au 9 5 2 1 1 F dxz 6.237 2 -2 -1 54 + 7075 472 1 Au 10 5 2 2 1 F dx2-y2 6.237 2 -2 -1 55 + 7076 472 1 Au 11 5 2 -2 2 F dxy 2.353 2 -2 -1 56 + 7077 472 1 Au 12 5 2 -1 2 F dyz 2.353 2 -2 -1 57 + 7078 472 1 Au 13 5 2 0 2 F dz2 2.353 2 -2 -1 58 + 7079 472 1 Au 14 5 2 1 2 F dxz 2.353 2 -2 -1 59 + 7080 472 1 Au 15 5 2 2 2 F dx2-y2 2.353 2 -2 -1 60 + 7081 473 1 Au 1 6 0 0 1 F s 6.557 -2 -2 -1 1 + 7082 473 1 Au 2 6 0 0 2 F s 4.181 -2 -2 -1 2 + 7083 473 1 Au 3 6 1 -1 1 F py 6.893 -2 -2 -1 3 + 7084 473 1 Au 4 6 1 0 1 F pz 6.893 -2 -2 -1 4 + 7085 473 1 Au 5 6 1 1 1 F px 6.893 -2 -2 -1 5 + 7086 473 1 Au 6 5 2 -2 1 F dxy 6.237 -2 -2 -1 6 + 7087 473 1 Au 7 5 2 -1 1 F dyz 6.237 -2 -2 -1 7 + 7088 473 1 Au 8 5 2 0 1 F dz2 6.237 -2 -2 -1 8 + 7089 473 1 Au 9 5 2 1 1 F dxz 6.237 -2 -2 -1 9 + 7090 473 1 Au 10 5 2 2 1 F dx2-y2 6.237 -2 -2 -1 10 + 7091 473 1 Au 11 5 2 -2 2 F dxy 2.353 -2 -2 -1 11 + 7092 473 1 Au 12 5 2 -1 2 F dyz 2.353 -2 -2 -1 12 + 7093 473 1 Au 13 5 2 0 2 F dz2 2.353 -2 -2 -1 13 + 7094 473 1 Au 14 5 2 1 2 F dxz 2.353 -2 -2 -1 14 + 7095 473 1 Au 15 5 2 2 2 F dx2-y2 2.353 -2 -2 -1 15 + 7096 474 1 Au 1 6 0 0 1 F s 6.557 -2 -2 -1 16 + 7097 474 1 Au 2 6 0 0 2 F s 4.181 -2 -2 -1 17 + 7098 474 1 Au 3 6 1 -1 1 F py 6.893 -2 -2 -1 18 + 7099 474 1 Au 4 6 1 0 1 F pz 6.893 -2 -2 -1 19 + 7100 474 1 Au 5 6 1 1 1 F px 6.893 -2 -2 -1 20 + 7101 474 1 Au 6 5 2 -2 1 F dxy 6.237 -2 -2 -1 21 + 7102 474 1 Au 7 5 2 -1 1 F dyz 6.237 -2 -2 -1 22 + 7103 474 1 Au 8 5 2 0 1 F dz2 6.237 -2 -2 -1 23 + 7104 474 1 Au 9 5 2 1 1 F dxz 6.237 -2 -2 -1 24 + 7105 474 1 Au 10 5 2 2 1 F dx2-y2 6.237 -2 -2 -1 25 + 7106 474 1 Au 11 5 2 -2 2 F dxy 2.353 -2 -2 -1 26 + 7107 474 1 Au 12 5 2 -1 2 F dyz 2.353 -2 -2 -1 27 + 7108 474 1 Au 13 5 2 0 2 F dz2 2.353 -2 -2 -1 28 + 7109 474 1 Au 14 5 2 1 2 F dxz 2.353 -2 -2 -1 29 + 7110 474 1 Au 15 5 2 2 2 F dx2-y2 2.353 -2 -2 -1 30 + 7111 475 1 Au 1 6 0 0 1 F s 6.557 -2 -2 -1 31 + 7112 475 1 Au 2 6 0 0 2 F s 4.181 -2 -2 -1 32 + 7113 475 1 Au 3 6 1 -1 1 F py 6.893 -2 -2 -1 33 + 7114 475 1 Au 4 6 1 0 1 F pz 6.893 -2 -2 -1 34 + 7115 475 1 Au 5 6 1 1 1 F px 6.893 -2 -2 -1 35 + 7116 475 1 Au 6 5 2 -2 1 F dxy 6.237 -2 -2 -1 36 + 7117 475 1 Au 7 5 2 -1 1 F dyz 6.237 -2 -2 -1 37 + 7118 475 1 Au 8 5 2 0 1 F dz2 6.237 -2 -2 -1 38 + 7119 475 1 Au 9 5 2 1 1 F dxz 6.237 -2 -2 -1 39 + 7120 475 1 Au 10 5 2 2 1 F dx2-y2 6.237 -2 -2 -1 40 + 7121 475 1 Au 11 5 2 -2 2 F dxy 2.353 -2 -2 -1 41 + 7122 475 1 Au 12 5 2 -1 2 F dyz 2.353 -2 -2 -1 42 + 7123 475 1 Au 13 5 2 0 2 F dz2 2.353 -2 -2 -1 43 + 7124 475 1 Au 14 5 2 1 2 F dxz 2.353 -2 -2 -1 44 + 7125 475 1 Au 15 5 2 2 2 F dx2-y2 2.353 -2 -2 -1 45 + 7126 476 1 Au 1 6 0 0 1 F s 6.557 -2 -2 -1 46 + 7127 476 1 Au 2 6 0 0 2 F s 4.181 -2 -2 -1 47 + 7128 476 1 Au 3 6 1 -1 1 F py 6.893 -2 -2 -1 48 + 7129 476 1 Au 4 6 1 0 1 F pz 6.893 -2 -2 -1 49 + 7130 476 1 Au 5 6 1 1 1 F px 6.893 -2 -2 -1 50 + 7131 476 1 Au 6 5 2 -2 1 F dxy 6.237 -2 -2 -1 51 + 7132 476 1 Au 7 5 2 -1 1 F dyz 6.237 -2 -2 -1 52 + 7133 476 1 Au 8 5 2 0 1 F dz2 6.237 -2 -2 -1 53 + 7134 476 1 Au 9 5 2 1 1 F dxz 6.237 -2 -2 -1 54 + 7135 476 1 Au 10 5 2 2 1 F dx2-y2 6.237 -2 -2 -1 55 + 7136 476 1 Au 11 5 2 -2 2 F dxy 2.353 -2 -2 -1 56 + 7137 476 1 Au 12 5 2 -1 2 F dyz 2.353 -2 -2 -1 57 + 7138 476 1 Au 13 5 2 0 2 F dz2 2.353 -2 -2 -1 58 + 7139 476 1 Au 14 5 2 1 2 F dxz 2.353 -2 -2 -1 59 + 7140 476 1 Au 15 5 2 2 2 F dx2-y2 2.353 -2 -2 -1 60 + 7141 477 1 Au 1 6 0 0 1 F s 6.557 -1 -2 -1 1 + 7142 477 1 Au 2 6 0 0 2 F s 4.181 -1 -2 -1 2 + 7143 477 1 Au 3 6 1 -1 1 F py 6.893 -1 -2 -1 3 + 7144 477 1 Au 4 6 1 0 1 F pz 6.893 -1 -2 -1 4 + 7145 477 1 Au 5 6 1 1 1 F px 6.893 -1 -2 -1 5 + 7146 477 1 Au 6 5 2 -2 1 F dxy 6.237 -1 -2 -1 6 + 7147 477 1 Au 7 5 2 -1 1 F dyz 6.237 -1 -2 -1 7 + 7148 477 1 Au 8 5 2 0 1 F dz2 6.237 -1 -2 -1 8 + 7149 477 1 Au 9 5 2 1 1 F dxz 6.237 -1 -2 -1 9 + 7150 477 1 Au 10 5 2 2 1 F dx2-y2 6.237 -1 -2 -1 10 + 7151 477 1 Au 11 5 2 -2 2 F dxy 2.353 -1 -2 -1 11 + 7152 477 1 Au 12 5 2 -1 2 F dyz 2.353 -1 -2 -1 12 + 7153 477 1 Au 13 5 2 0 2 F dz2 2.353 -1 -2 -1 13 + 7154 477 1 Au 14 5 2 1 2 F dxz 2.353 -1 -2 -1 14 + 7155 477 1 Au 15 5 2 2 2 F dx2-y2 2.353 -1 -2 -1 15 + 7156 478 1 Au 1 6 0 0 1 F s 6.557 -1 -2 -1 16 + 7157 478 1 Au 2 6 0 0 2 F s 4.181 -1 -2 -1 17 + 7158 478 1 Au 3 6 1 -1 1 F py 6.893 -1 -2 -1 18 + 7159 478 1 Au 4 6 1 0 1 F pz 6.893 -1 -2 -1 19 + 7160 478 1 Au 5 6 1 1 1 F px 6.893 -1 -2 -1 20 + 7161 478 1 Au 6 5 2 -2 1 F dxy 6.237 -1 -2 -1 21 + 7162 478 1 Au 7 5 2 -1 1 F dyz 6.237 -1 -2 -1 22 + 7163 478 1 Au 8 5 2 0 1 F dz2 6.237 -1 -2 -1 23 + 7164 478 1 Au 9 5 2 1 1 F dxz 6.237 -1 -2 -1 24 + 7165 478 1 Au 10 5 2 2 1 F dx2-y2 6.237 -1 -2 -1 25 + 7166 478 1 Au 11 5 2 -2 2 F dxy 2.353 -1 -2 -1 26 + 7167 478 1 Au 12 5 2 -1 2 F dyz 2.353 -1 -2 -1 27 + 7168 478 1 Au 13 5 2 0 2 F dz2 2.353 -1 -2 -1 28 + 7169 478 1 Au 14 5 2 1 2 F dxz 2.353 -1 -2 -1 29 + 7170 478 1 Au 15 5 2 2 2 F dx2-y2 2.353 -1 -2 -1 30 + 7171 479 1 Au 1 6 0 0 1 F s 6.557 -1 -2 -1 31 + 7172 479 1 Au 2 6 0 0 2 F s 4.181 -1 -2 -1 32 + 7173 479 1 Au 3 6 1 -1 1 F py 6.893 -1 -2 -1 33 + 7174 479 1 Au 4 6 1 0 1 F pz 6.893 -1 -2 -1 34 + 7175 479 1 Au 5 6 1 1 1 F px 6.893 -1 -2 -1 35 + 7176 479 1 Au 6 5 2 -2 1 F dxy 6.237 -1 -2 -1 36 + 7177 479 1 Au 7 5 2 -1 1 F dyz 6.237 -1 -2 -1 37 + 7178 479 1 Au 8 5 2 0 1 F dz2 6.237 -1 -2 -1 38 + 7179 479 1 Au 9 5 2 1 1 F dxz 6.237 -1 -2 -1 39 + 7180 479 1 Au 10 5 2 2 1 F dx2-y2 6.237 -1 -2 -1 40 + 7181 479 1 Au 11 5 2 -2 2 F dxy 2.353 -1 -2 -1 41 + 7182 479 1 Au 12 5 2 -1 2 F dyz 2.353 -1 -2 -1 42 + 7183 479 1 Au 13 5 2 0 2 F dz2 2.353 -1 -2 -1 43 + 7184 479 1 Au 14 5 2 1 2 F dxz 2.353 -1 -2 -1 44 + 7185 479 1 Au 15 5 2 2 2 F dx2-y2 2.353 -1 -2 -1 45 + 7186 480 1 Au 1 6 0 0 1 F s 6.557 -1 -2 -1 46 + 7187 480 1 Au 2 6 0 0 2 F s 4.181 -1 -2 -1 47 + 7188 480 1 Au 3 6 1 -1 1 F py 6.893 -1 -2 -1 48 + 7189 480 1 Au 4 6 1 0 1 F pz 6.893 -1 -2 -1 49 + 7190 480 1 Au 5 6 1 1 1 F px 6.893 -1 -2 -1 50 + 7191 480 1 Au 6 5 2 -2 1 F dxy 6.237 -1 -2 -1 51 + 7192 480 1 Au 7 5 2 -1 1 F dyz 6.237 -1 -2 -1 52 + 7193 480 1 Au 8 5 2 0 1 F dz2 6.237 -1 -2 -1 53 + 7194 480 1 Au 9 5 2 1 1 F dxz 6.237 -1 -2 -1 54 + 7195 480 1 Au 10 5 2 2 1 F dx2-y2 6.237 -1 -2 -1 55 + 7196 480 1 Au 11 5 2 -2 2 F dxy 2.353 -1 -2 -1 56 + 7197 480 1 Au 12 5 2 -1 2 F dyz 2.353 -1 -2 -1 57 + 7198 480 1 Au 13 5 2 0 2 F dz2 2.353 -1 -2 -1 58 + 7199 480 1 Au 14 5 2 1 2 F dxz 2.353 -1 -2 -1 59 + 7200 480 1 Au 15 5 2 2 2 F dx2-y2 2.353 -1 -2 -1 60 + 7201 481 1 Au 1 6 0 0 1 F s 6.557 0 -1 -1 1 + 7202 481 1 Au 2 6 0 0 2 F s 4.181 0 -1 -1 2 + 7203 481 1 Au 3 6 1 -1 1 F py 6.893 0 -1 -1 3 + 7204 481 1 Au 4 6 1 0 1 F pz 6.893 0 -1 -1 4 + 7205 481 1 Au 5 6 1 1 1 F px 6.893 0 -1 -1 5 + 7206 481 1 Au 6 5 2 -2 1 F dxy 6.237 0 -1 -1 6 + 7207 481 1 Au 7 5 2 -1 1 F dyz 6.237 0 -1 -1 7 + 7208 481 1 Au 8 5 2 0 1 F dz2 6.237 0 -1 -1 8 + 7209 481 1 Au 9 5 2 1 1 F dxz 6.237 0 -1 -1 9 + 7210 481 1 Au 10 5 2 2 1 F dx2-y2 6.237 0 -1 -1 10 + 7211 481 1 Au 11 5 2 -2 2 F dxy 2.353 0 -1 -1 11 + 7212 481 1 Au 12 5 2 -1 2 F dyz 2.353 0 -1 -1 12 + 7213 481 1 Au 13 5 2 0 2 F dz2 2.353 0 -1 -1 13 + 7214 481 1 Au 14 5 2 1 2 F dxz 2.353 0 -1 -1 14 + 7215 481 1 Au 15 5 2 2 2 F dx2-y2 2.353 0 -1 -1 15 + 7216 482 1 Au 1 6 0 0 1 F s 6.557 0 -1 -1 16 + 7217 482 1 Au 2 6 0 0 2 F s 4.181 0 -1 -1 17 + 7218 482 1 Au 3 6 1 -1 1 F py 6.893 0 -1 -1 18 + 7219 482 1 Au 4 6 1 0 1 F pz 6.893 0 -1 -1 19 + 7220 482 1 Au 5 6 1 1 1 F px 6.893 0 -1 -1 20 + 7221 482 1 Au 6 5 2 -2 1 F dxy 6.237 0 -1 -1 21 + 7222 482 1 Au 7 5 2 -1 1 F dyz 6.237 0 -1 -1 22 + 7223 482 1 Au 8 5 2 0 1 F dz2 6.237 0 -1 -1 23 + 7224 482 1 Au 9 5 2 1 1 F dxz 6.237 0 -1 -1 24 + 7225 482 1 Au 10 5 2 2 1 F dx2-y2 6.237 0 -1 -1 25 + 7226 482 1 Au 11 5 2 -2 2 F dxy 2.353 0 -1 -1 26 + 7227 482 1 Au 12 5 2 -1 2 F dyz 2.353 0 -1 -1 27 + 7228 482 1 Au 13 5 2 0 2 F dz2 2.353 0 -1 -1 28 + 7229 482 1 Au 14 5 2 1 2 F dxz 2.353 0 -1 -1 29 + 7230 482 1 Au 15 5 2 2 2 F dx2-y2 2.353 0 -1 -1 30 + 7231 483 1 Au 1 6 0 0 1 F s 6.557 0 -1 -1 31 + 7232 483 1 Au 2 6 0 0 2 F s 4.181 0 -1 -1 32 + 7233 483 1 Au 3 6 1 -1 1 F py 6.893 0 -1 -1 33 + 7234 483 1 Au 4 6 1 0 1 F pz 6.893 0 -1 -1 34 + 7235 483 1 Au 5 6 1 1 1 F px 6.893 0 -1 -1 35 + 7236 483 1 Au 6 5 2 -2 1 F dxy 6.237 0 -1 -1 36 + 7237 483 1 Au 7 5 2 -1 1 F dyz 6.237 0 -1 -1 37 + 7238 483 1 Au 8 5 2 0 1 F dz2 6.237 0 -1 -1 38 + 7239 483 1 Au 9 5 2 1 1 F dxz 6.237 0 -1 -1 39 + 7240 483 1 Au 10 5 2 2 1 F dx2-y2 6.237 0 -1 -1 40 + 7241 483 1 Au 11 5 2 -2 2 F dxy 2.353 0 -1 -1 41 + 7242 483 1 Au 12 5 2 -1 2 F dyz 2.353 0 -1 -1 42 + 7243 483 1 Au 13 5 2 0 2 F dz2 2.353 0 -1 -1 43 + 7244 483 1 Au 14 5 2 1 2 F dxz 2.353 0 -1 -1 44 + 7245 483 1 Au 15 5 2 2 2 F dx2-y2 2.353 0 -1 -1 45 + 7246 484 1 Au 1 6 0 0 1 F s 6.557 0 -1 -1 46 + 7247 484 1 Au 2 6 0 0 2 F s 4.181 0 -1 -1 47 + 7248 484 1 Au 3 6 1 -1 1 F py 6.893 0 -1 -1 48 + 7249 484 1 Au 4 6 1 0 1 F pz 6.893 0 -1 -1 49 + 7250 484 1 Au 5 6 1 1 1 F px 6.893 0 -1 -1 50 + 7251 484 1 Au 6 5 2 -2 1 F dxy 6.237 0 -1 -1 51 + 7252 484 1 Au 7 5 2 -1 1 F dyz 6.237 0 -1 -1 52 + 7253 484 1 Au 8 5 2 0 1 F dz2 6.237 0 -1 -1 53 + 7254 484 1 Au 9 5 2 1 1 F dxz 6.237 0 -1 -1 54 + 7255 484 1 Au 10 5 2 2 1 F dx2-y2 6.237 0 -1 -1 55 + 7256 484 1 Au 11 5 2 -2 2 F dxy 2.353 0 -1 -1 56 + 7257 484 1 Au 12 5 2 -1 2 F dyz 2.353 0 -1 -1 57 + 7258 484 1 Au 13 5 2 0 2 F dz2 2.353 0 -1 -1 58 + 7259 484 1 Au 14 5 2 1 2 F dxz 2.353 0 -1 -1 59 + 7260 484 1 Au 15 5 2 2 2 F dx2-y2 2.353 0 -1 -1 60 + 7261 485 1 Au 1 6 0 0 1 F s 6.557 1 -1 -1 1 + 7262 485 1 Au 2 6 0 0 2 F s 4.181 1 -1 -1 2 + 7263 485 1 Au 3 6 1 -1 1 F py 6.893 1 -1 -1 3 + 7264 485 1 Au 4 6 1 0 1 F pz 6.893 1 -1 -1 4 + 7265 485 1 Au 5 6 1 1 1 F px 6.893 1 -1 -1 5 + 7266 485 1 Au 6 5 2 -2 1 F dxy 6.237 1 -1 -1 6 + 7267 485 1 Au 7 5 2 -1 1 F dyz 6.237 1 -1 -1 7 + 7268 485 1 Au 8 5 2 0 1 F dz2 6.237 1 -1 -1 8 + 7269 485 1 Au 9 5 2 1 1 F dxz 6.237 1 -1 -1 9 + 7270 485 1 Au 10 5 2 2 1 F dx2-y2 6.237 1 -1 -1 10 + 7271 485 1 Au 11 5 2 -2 2 F dxy 2.353 1 -1 -1 11 + 7272 485 1 Au 12 5 2 -1 2 F dyz 2.353 1 -1 -1 12 + 7273 485 1 Au 13 5 2 0 2 F dz2 2.353 1 -1 -1 13 + 7274 485 1 Au 14 5 2 1 2 F dxz 2.353 1 -1 -1 14 + 7275 485 1 Au 15 5 2 2 2 F dx2-y2 2.353 1 -1 -1 15 + 7276 486 1 Au 1 6 0 0 1 F s 6.557 1 -1 -1 16 + 7277 486 1 Au 2 6 0 0 2 F s 4.181 1 -1 -1 17 + 7278 486 1 Au 3 6 1 -1 1 F py 6.893 1 -1 -1 18 + 7279 486 1 Au 4 6 1 0 1 F pz 6.893 1 -1 -1 19 + 7280 486 1 Au 5 6 1 1 1 F px 6.893 1 -1 -1 20 + 7281 486 1 Au 6 5 2 -2 1 F dxy 6.237 1 -1 -1 21 + 7282 486 1 Au 7 5 2 -1 1 F dyz 6.237 1 -1 -1 22 + 7283 486 1 Au 8 5 2 0 1 F dz2 6.237 1 -1 -1 23 + 7284 486 1 Au 9 5 2 1 1 F dxz 6.237 1 -1 -1 24 + 7285 486 1 Au 10 5 2 2 1 F dx2-y2 6.237 1 -1 -1 25 + 7286 486 1 Au 11 5 2 -2 2 F dxy 2.353 1 -1 -1 26 + 7287 486 1 Au 12 5 2 -1 2 F dyz 2.353 1 -1 -1 27 + 7288 486 1 Au 13 5 2 0 2 F dz2 2.353 1 -1 -1 28 + 7289 486 1 Au 14 5 2 1 2 F dxz 2.353 1 -1 -1 29 + 7290 486 1 Au 15 5 2 2 2 F dx2-y2 2.353 1 -1 -1 30 + 7291 487 1 Au 1 6 0 0 1 F s 6.557 1 -1 -1 31 + 7292 487 1 Au 2 6 0 0 2 F s 4.181 1 -1 -1 32 + 7293 487 1 Au 3 6 1 -1 1 F py 6.893 1 -1 -1 33 + 7294 487 1 Au 4 6 1 0 1 F pz 6.893 1 -1 -1 34 + 7295 487 1 Au 5 6 1 1 1 F px 6.893 1 -1 -1 35 + 7296 487 1 Au 6 5 2 -2 1 F dxy 6.237 1 -1 -1 36 + 7297 487 1 Au 7 5 2 -1 1 F dyz 6.237 1 -1 -1 37 + 7298 487 1 Au 8 5 2 0 1 F dz2 6.237 1 -1 -1 38 + 7299 487 1 Au 9 5 2 1 1 F dxz 6.237 1 -1 -1 39 + 7300 487 1 Au 10 5 2 2 1 F dx2-y2 6.237 1 -1 -1 40 + 7301 487 1 Au 11 5 2 -2 2 F dxy 2.353 1 -1 -1 41 + 7302 487 1 Au 12 5 2 -1 2 F dyz 2.353 1 -1 -1 42 + 7303 487 1 Au 13 5 2 0 2 F dz2 2.353 1 -1 -1 43 + 7304 487 1 Au 14 5 2 1 2 F dxz 2.353 1 -1 -1 44 + 7305 487 1 Au 15 5 2 2 2 F dx2-y2 2.353 1 -1 -1 45 + 7306 488 1 Au 1 6 0 0 1 F s 6.557 1 -1 -1 46 + 7307 488 1 Au 2 6 0 0 2 F s 4.181 1 -1 -1 47 + 7308 488 1 Au 3 6 1 -1 1 F py 6.893 1 -1 -1 48 + 7309 488 1 Au 4 6 1 0 1 F pz 6.893 1 -1 -1 49 + 7310 488 1 Au 5 6 1 1 1 F px 6.893 1 -1 -1 50 + 7311 488 1 Au 6 5 2 -2 1 F dxy 6.237 1 -1 -1 51 + 7312 488 1 Au 7 5 2 -1 1 F dyz 6.237 1 -1 -1 52 + 7313 488 1 Au 8 5 2 0 1 F dz2 6.237 1 -1 -1 53 + 7314 488 1 Au 9 5 2 1 1 F dxz 6.237 1 -1 -1 54 + 7315 488 1 Au 10 5 2 2 1 F dx2-y2 6.237 1 -1 -1 55 + 7316 488 1 Au 11 5 2 -2 2 F dxy 2.353 1 -1 -1 56 + 7317 488 1 Au 12 5 2 -1 2 F dyz 2.353 1 -1 -1 57 + 7318 488 1 Au 13 5 2 0 2 F dz2 2.353 1 -1 -1 58 + 7319 488 1 Au 14 5 2 1 2 F dxz 2.353 1 -1 -1 59 + 7320 488 1 Au 15 5 2 2 2 F dx2-y2 2.353 1 -1 -1 60 + 7321 489 1 Au 1 6 0 0 1 F s 6.557 2 -1 -1 1 + 7322 489 1 Au 2 6 0 0 2 F s 4.181 2 -1 -1 2 + 7323 489 1 Au 3 6 1 -1 1 F py 6.893 2 -1 -1 3 + 7324 489 1 Au 4 6 1 0 1 F pz 6.893 2 -1 -1 4 + 7325 489 1 Au 5 6 1 1 1 F px 6.893 2 -1 -1 5 + 7326 489 1 Au 6 5 2 -2 1 F dxy 6.237 2 -1 -1 6 + 7327 489 1 Au 7 5 2 -1 1 F dyz 6.237 2 -1 -1 7 + 7328 489 1 Au 8 5 2 0 1 F dz2 6.237 2 -1 -1 8 + 7329 489 1 Au 9 5 2 1 1 F dxz 6.237 2 -1 -1 9 + 7330 489 1 Au 10 5 2 2 1 F dx2-y2 6.237 2 -1 -1 10 + 7331 489 1 Au 11 5 2 -2 2 F dxy 2.353 2 -1 -1 11 + 7332 489 1 Au 12 5 2 -1 2 F dyz 2.353 2 -1 -1 12 + 7333 489 1 Au 13 5 2 0 2 F dz2 2.353 2 -1 -1 13 + 7334 489 1 Au 14 5 2 1 2 F dxz 2.353 2 -1 -1 14 + 7335 489 1 Au 15 5 2 2 2 F dx2-y2 2.353 2 -1 -1 15 + 7336 490 1 Au 1 6 0 0 1 F s 6.557 2 -1 -1 16 + 7337 490 1 Au 2 6 0 0 2 F s 4.181 2 -1 -1 17 + 7338 490 1 Au 3 6 1 -1 1 F py 6.893 2 -1 -1 18 + 7339 490 1 Au 4 6 1 0 1 F pz 6.893 2 -1 -1 19 + 7340 490 1 Au 5 6 1 1 1 F px 6.893 2 -1 -1 20 + 7341 490 1 Au 6 5 2 -2 1 F dxy 6.237 2 -1 -1 21 + 7342 490 1 Au 7 5 2 -1 1 F dyz 6.237 2 -1 -1 22 + 7343 490 1 Au 8 5 2 0 1 F dz2 6.237 2 -1 -1 23 + 7344 490 1 Au 9 5 2 1 1 F dxz 6.237 2 -1 -1 24 + 7345 490 1 Au 10 5 2 2 1 F dx2-y2 6.237 2 -1 -1 25 + 7346 490 1 Au 11 5 2 -2 2 F dxy 2.353 2 -1 -1 26 + 7347 490 1 Au 12 5 2 -1 2 F dyz 2.353 2 -1 -1 27 + 7348 490 1 Au 13 5 2 0 2 F dz2 2.353 2 -1 -1 28 + 7349 490 1 Au 14 5 2 1 2 F dxz 2.353 2 -1 -1 29 + 7350 490 1 Au 15 5 2 2 2 F dx2-y2 2.353 2 -1 -1 30 + 7351 491 1 Au 1 6 0 0 1 F s 6.557 2 -1 -1 31 + 7352 491 1 Au 2 6 0 0 2 F s 4.181 2 -1 -1 32 + 7353 491 1 Au 3 6 1 -1 1 F py 6.893 2 -1 -1 33 + 7354 491 1 Au 4 6 1 0 1 F pz 6.893 2 -1 -1 34 + 7355 491 1 Au 5 6 1 1 1 F px 6.893 2 -1 -1 35 + 7356 491 1 Au 6 5 2 -2 1 F dxy 6.237 2 -1 -1 36 + 7357 491 1 Au 7 5 2 -1 1 F dyz 6.237 2 -1 -1 37 + 7358 491 1 Au 8 5 2 0 1 F dz2 6.237 2 -1 -1 38 + 7359 491 1 Au 9 5 2 1 1 F dxz 6.237 2 -1 -1 39 + 7360 491 1 Au 10 5 2 2 1 F dx2-y2 6.237 2 -1 -1 40 + 7361 491 1 Au 11 5 2 -2 2 F dxy 2.353 2 -1 -1 41 + 7362 491 1 Au 12 5 2 -1 2 F dyz 2.353 2 -1 -1 42 + 7363 491 1 Au 13 5 2 0 2 F dz2 2.353 2 -1 -1 43 + 7364 491 1 Au 14 5 2 1 2 F dxz 2.353 2 -1 -1 44 + 7365 491 1 Au 15 5 2 2 2 F dx2-y2 2.353 2 -1 -1 45 + 7366 492 1 Au 1 6 0 0 1 F s 6.557 2 -1 -1 46 + 7367 492 1 Au 2 6 0 0 2 F s 4.181 2 -1 -1 47 + 7368 492 1 Au 3 6 1 -1 1 F py 6.893 2 -1 -1 48 + 7369 492 1 Au 4 6 1 0 1 F pz 6.893 2 -1 -1 49 + 7370 492 1 Au 5 6 1 1 1 F px 6.893 2 -1 -1 50 + 7371 492 1 Au 6 5 2 -2 1 F dxy 6.237 2 -1 -1 51 + 7372 492 1 Au 7 5 2 -1 1 F dyz 6.237 2 -1 -1 52 + 7373 492 1 Au 8 5 2 0 1 F dz2 6.237 2 -1 -1 53 + 7374 492 1 Au 9 5 2 1 1 F dxz 6.237 2 -1 -1 54 + 7375 492 1 Au 10 5 2 2 1 F dx2-y2 6.237 2 -1 -1 55 + 7376 492 1 Au 11 5 2 -2 2 F dxy 2.353 2 -1 -1 56 + 7377 492 1 Au 12 5 2 -1 2 F dyz 2.353 2 -1 -1 57 + 7378 492 1 Au 13 5 2 0 2 F dz2 2.353 2 -1 -1 58 + 7379 492 1 Au 14 5 2 1 2 F dxz 2.353 2 -1 -1 59 + 7380 492 1 Au 15 5 2 2 2 F dx2-y2 2.353 2 -1 -1 60 + 7381 493 1 Au 1 6 0 0 1 F s 6.557 -2 -1 -1 1 + 7382 493 1 Au 2 6 0 0 2 F s 4.181 -2 -1 -1 2 + 7383 493 1 Au 3 6 1 -1 1 F py 6.893 -2 -1 -1 3 + 7384 493 1 Au 4 6 1 0 1 F pz 6.893 -2 -1 -1 4 + 7385 493 1 Au 5 6 1 1 1 F px 6.893 -2 -1 -1 5 + 7386 493 1 Au 6 5 2 -2 1 F dxy 6.237 -2 -1 -1 6 + 7387 493 1 Au 7 5 2 -1 1 F dyz 6.237 -2 -1 -1 7 + 7388 493 1 Au 8 5 2 0 1 F dz2 6.237 -2 -1 -1 8 + 7389 493 1 Au 9 5 2 1 1 F dxz 6.237 -2 -1 -1 9 + 7390 493 1 Au 10 5 2 2 1 F dx2-y2 6.237 -2 -1 -1 10 + 7391 493 1 Au 11 5 2 -2 2 F dxy 2.353 -2 -1 -1 11 + 7392 493 1 Au 12 5 2 -1 2 F dyz 2.353 -2 -1 -1 12 + 7393 493 1 Au 13 5 2 0 2 F dz2 2.353 -2 -1 -1 13 + 7394 493 1 Au 14 5 2 1 2 F dxz 2.353 -2 -1 -1 14 + 7395 493 1 Au 15 5 2 2 2 F dx2-y2 2.353 -2 -1 -1 15 + 7396 494 1 Au 1 6 0 0 1 F s 6.557 -2 -1 -1 16 + 7397 494 1 Au 2 6 0 0 2 F s 4.181 -2 -1 -1 17 + 7398 494 1 Au 3 6 1 -1 1 F py 6.893 -2 -1 -1 18 + 7399 494 1 Au 4 6 1 0 1 F pz 6.893 -2 -1 -1 19 + 7400 494 1 Au 5 6 1 1 1 F px 6.893 -2 -1 -1 20 + 7401 494 1 Au 6 5 2 -2 1 F dxy 6.237 -2 -1 -1 21 + 7402 494 1 Au 7 5 2 -1 1 F dyz 6.237 -2 -1 -1 22 + 7403 494 1 Au 8 5 2 0 1 F dz2 6.237 -2 -1 -1 23 + 7404 494 1 Au 9 5 2 1 1 F dxz 6.237 -2 -1 -1 24 + 7405 494 1 Au 10 5 2 2 1 F dx2-y2 6.237 -2 -1 -1 25 + 7406 494 1 Au 11 5 2 -2 2 F dxy 2.353 -2 -1 -1 26 + 7407 494 1 Au 12 5 2 -1 2 F dyz 2.353 -2 -1 -1 27 + 7408 494 1 Au 13 5 2 0 2 F dz2 2.353 -2 -1 -1 28 + 7409 494 1 Au 14 5 2 1 2 F dxz 2.353 -2 -1 -1 29 + 7410 494 1 Au 15 5 2 2 2 F dx2-y2 2.353 -2 -1 -1 30 + 7411 495 1 Au 1 6 0 0 1 F s 6.557 -2 -1 -1 31 + 7412 495 1 Au 2 6 0 0 2 F s 4.181 -2 -1 -1 32 + 7413 495 1 Au 3 6 1 -1 1 F py 6.893 -2 -1 -1 33 + 7414 495 1 Au 4 6 1 0 1 F pz 6.893 -2 -1 -1 34 + 7415 495 1 Au 5 6 1 1 1 F px 6.893 -2 -1 -1 35 + 7416 495 1 Au 6 5 2 -2 1 F dxy 6.237 -2 -1 -1 36 + 7417 495 1 Au 7 5 2 -1 1 F dyz 6.237 -2 -1 -1 37 + 7418 495 1 Au 8 5 2 0 1 F dz2 6.237 -2 -1 -1 38 + 7419 495 1 Au 9 5 2 1 1 F dxz 6.237 -2 -1 -1 39 + 7420 495 1 Au 10 5 2 2 1 F dx2-y2 6.237 -2 -1 -1 40 + 7421 495 1 Au 11 5 2 -2 2 F dxy 2.353 -2 -1 -1 41 + 7422 495 1 Au 12 5 2 -1 2 F dyz 2.353 -2 -1 -1 42 + 7423 495 1 Au 13 5 2 0 2 F dz2 2.353 -2 -1 -1 43 + 7424 495 1 Au 14 5 2 1 2 F dxz 2.353 -2 -1 -1 44 + 7425 495 1 Au 15 5 2 2 2 F dx2-y2 2.353 -2 -1 -1 45 + 7426 496 1 Au 1 6 0 0 1 F s 6.557 -2 -1 -1 46 + 7427 496 1 Au 2 6 0 0 2 F s 4.181 -2 -1 -1 47 + 7428 496 1 Au 3 6 1 -1 1 F py 6.893 -2 -1 -1 48 + 7429 496 1 Au 4 6 1 0 1 F pz 6.893 -2 -1 -1 49 + 7430 496 1 Au 5 6 1 1 1 F px 6.893 -2 -1 -1 50 + 7431 496 1 Au 6 5 2 -2 1 F dxy 6.237 -2 -1 -1 51 + 7432 496 1 Au 7 5 2 -1 1 F dyz 6.237 -2 -1 -1 52 + 7433 496 1 Au 8 5 2 0 1 F dz2 6.237 -2 -1 -1 53 + 7434 496 1 Au 9 5 2 1 1 F dxz 6.237 -2 -1 -1 54 + 7435 496 1 Au 10 5 2 2 1 F dx2-y2 6.237 -2 -1 -1 55 + 7436 496 1 Au 11 5 2 -2 2 F dxy 2.353 -2 -1 -1 56 + 7437 496 1 Au 12 5 2 -1 2 F dyz 2.353 -2 -1 -1 57 + 7438 496 1 Au 13 5 2 0 2 F dz2 2.353 -2 -1 -1 58 + 7439 496 1 Au 14 5 2 1 2 F dxz 2.353 -2 -1 -1 59 + 7440 496 1 Au 15 5 2 2 2 F dx2-y2 2.353 -2 -1 -1 60 + 7441 497 1 Au 1 6 0 0 1 F s 6.557 -1 -1 -1 1 + 7442 497 1 Au 2 6 0 0 2 F s 4.181 -1 -1 -1 2 + 7443 497 1 Au 3 6 1 -1 1 F py 6.893 -1 -1 -1 3 + 7444 497 1 Au 4 6 1 0 1 F pz 6.893 -1 -1 -1 4 + 7445 497 1 Au 5 6 1 1 1 F px 6.893 -1 -1 -1 5 + 7446 497 1 Au 6 5 2 -2 1 F dxy 6.237 -1 -1 -1 6 + 7447 497 1 Au 7 5 2 -1 1 F dyz 6.237 -1 -1 -1 7 + 7448 497 1 Au 8 5 2 0 1 F dz2 6.237 -1 -1 -1 8 + 7449 497 1 Au 9 5 2 1 1 F dxz 6.237 -1 -1 -1 9 + 7450 497 1 Au 10 5 2 2 1 F dx2-y2 6.237 -1 -1 -1 10 + 7451 497 1 Au 11 5 2 -2 2 F dxy 2.353 -1 -1 -1 11 + 7452 497 1 Au 12 5 2 -1 2 F dyz 2.353 -1 -1 -1 12 + 7453 497 1 Au 13 5 2 0 2 F dz2 2.353 -1 -1 -1 13 + 7454 497 1 Au 14 5 2 1 2 F dxz 2.353 -1 -1 -1 14 + 7455 497 1 Au 15 5 2 2 2 F dx2-y2 2.353 -1 -1 -1 15 + 7456 498 1 Au 1 6 0 0 1 F s 6.557 -1 -1 -1 16 + 7457 498 1 Au 2 6 0 0 2 F s 4.181 -1 -1 -1 17 + 7458 498 1 Au 3 6 1 -1 1 F py 6.893 -1 -1 -1 18 + 7459 498 1 Au 4 6 1 0 1 F pz 6.893 -1 -1 -1 19 + 7460 498 1 Au 5 6 1 1 1 F px 6.893 -1 -1 -1 20 + 7461 498 1 Au 6 5 2 -2 1 F dxy 6.237 -1 -1 -1 21 + 7462 498 1 Au 7 5 2 -1 1 F dyz 6.237 -1 -1 -1 22 + 7463 498 1 Au 8 5 2 0 1 F dz2 6.237 -1 -1 -1 23 + 7464 498 1 Au 9 5 2 1 1 F dxz 6.237 -1 -1 -1 24 + 7465 498 1 Au 10 5 2 2 1 F dx2-y2 6.237 -1 -1 -1 25 + 7466 498 1 Au 11 5 2 -2 2 F dxy 2.353 -1 -1 -1 26 + 7467 498 1 Au 12 5 2 -1 2 F dyz 2.353 -1 -1 -1 27 + 7468 498 1 Au 13 5 2 0 2 F dz2 2.353 -1 -1 -1 28 + 7469 498 1 Au 14 5 2 1 2 F dxz 2.353 -1 -1 -1 29 + 7470 498 1 Au 15 5 2 2 2 F dx2-y2 2.353 -1 -1 -1 30 + 7471 499 1 Au 1 6 0 0 1 F s 6.557 -1 -1 -1 31 + 7472 499 1 Au 2 6 0 0 2 F s 4.181 -1 -1 -1 32 + 7473 499 1 Au 3 6 1 -1 1 F py 6.893 -1 -1 -1 33 + 7474 499 1 Au 4 6 1 0 1 F pz 6.893 -1 -1 -1 34 + 7475 499 1 Au 5 6 1 1 1 F px 6.893 -1 -1 -1 35 + 7476 499 1 Au 6 5 2 -2 1 F dxy 6.237 -1 -1 -1 36 + 7477 499 1 Au 7 5 2 -1 1 F dyz 6.237 -1 -1 -1 37 + 7478 499 1 Au 8 5 2 0 1 F dz2 6.237 -1 -1 -1 38 + 7479 499 1 Au 9 5 2 1 1 F dxz 6.237 -1 -1 -1 39 + 7480 499 1 Au 10 5 2 2 1 F dx2-y2 6.237 -1 -1 -1 40 + 7481 499 1 Au 11 5 2 -2 2 F dxy 2.353 -1 -1 -1 41 + 7482 499 1 Au 12 5 2 -1 2 F dyz 2.353 -1 -1 -1 42 + 7483 499 1 Au 13 5 2 0 2 F dz2 2.353 -1 -1 -1 43 + 7484 499 1 Au 14 5 2 1 2 F dxz 2.353 -1 -1 -1 44 + 7485 499 1 Au 15 5 2 2 2 F dx2-y2 2.353 -1 -1 -1 45 + 7486 500 1 Au 1 6 0 0 1 F s 6.557 -1 -1 -1 46 + 7487 500 1 Au 2 6 0 0 2 F s 4.181 -1 -1 -1 47 + 7488 500 1 Au 3 6 1 -1 1 F py 6.893 -1 -1 -1 48 + 7489 500 1 Au 4 6 1 0 1 F pz 6.893 -1 -1 -1 49 + 7490 500 1 Au 5 6 1 1 1 F px 6.893 -1 -1 -1 50 + 7491 500 1 Au 6 5 2 -2 1 F dxy 6.237 -1 -1 -1 51 + 7492 500 1 Au 7 5 2 -1 1 F dyz 6.237 -1 -1 -1 52 + 7493 500 1 Au 8 5 2 0 1 F dz2 6.237 -1 -1 -1 53 + 7494 500 1 Au 9 5 2 1 1 F dxz 6.237 -1 -1 -1 54 + 7495 500 1 Au 10 5 2 2 1 F dx2-y2 6.237 -1 -1 -1 55 + 7496 500 1 Au 11 5 2 -2 2 F dxy 2.353 -1 -1 -1 56 + 7497 500 1 Au 12 5 2 -1 2 F dyz 2.353 -1 -1 -1 57 + 7498 500 1 Au 13 5 2 0 2 F dz2 2.353 -1 -1 -1 58 + 7499 500 1 Au 14 5 2 1 2 F dxz 2.353 -1 -1 -1 59 + 7500 500 1 Au 15 5 2 2 2 F dx2-y2 2.353 -1 -1 -1 60 + +Column codes: + io = Orbital index in supercell + ia = Atom to which orbital belongs + is = Atomic species index +spec = Atomic species label + iao = Orbital index within atom + n = Principal quantum number + l = Angular mumentum quantum number + m = Magnetic quantum number of (real) orbital: + m<0 => sin(m*phi), m>=0 => cos(m*phi) + z = Zeta index of orbital + p = Is this a polarization orbital? 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z#*+Og6d`_Pi1<=$|QjF!we(Bk5KXz!ofIhN1Z zLQ960eXL8y++>U;`*GkMP!BB`S~9d`Xvt`~9$GTAWN69IlA&dMxJO1yhL#L18CvcK cS~8xK(UPGhLyJBx#scQtV2%YlFP!iH0YLhcq5uE@ literal 0 HcmV?d00001 diff --git a/test/data/siesta/siesta_out_simple/RUN.fdf b/test/data/siesta/siesta_out_simple/RUN.fdf new file mode 100644 index 0000000..cb81c36 --- /dev/null +++ b/test/data/siesta/siesta_out_simple/RUN.fdf @@ -0,0 +1,117 @@ +#SpinOrbit .true. +#NonCollinearSpin .true. +#SpinPolarized .true. + + +SystemName 1Au # Descriptive name of the system +SystemLabel Au_cell # Short name for naming files + +# Output options + + +# Species and atoms + + +%block ChemicalSpeciesLabel + 1 79 Au +%endblock ChemicalSpeciesLabel + +%block Ps.lmax + Au 3 +%endblock Ps.lmax +# Basis + + +%block PAO.Basis +Au 3 0.025 # Species label, number of l-shells + n=6 0 2 E 99.0 3.76 + 6.520 4.180 + 1.000 1.000 + n=6 1 1 E 54.3 3.96 + 6.90 + 1.000 + n=5 2 2 E 54.3 4.11 # n, l, Nzeta + 6.180 2.350 + 1.000 1.000 +%endblock PAO.Basis + + +### Basis +#PAO.EnergyShift 100 meV +#PAO.BasisSize DZP + + +#%block GeometryConstraints +#position from 1 to 72 +#position from -1 to -72 +#%endblock GeometryConstraints + +%block kgrid_Monkhorst_Pack + 10 0 0 0.0 + 0 10 0 0.0 + 0 0 10 0.0 +%endblock kgrid_Monkhorst_Pack + +#BandLinesScale ReciprocalLatticeVectors +#%block BandLines +# 1 0.00000 0.00000 0.00000 \Gamma +# 20 0.50000 0.00000 0.50000 X +# 20 0.50000 0.25000 0.75000 W +# 20 0.50000 0.50000 0.50000 L +# 20 0.00000 0.00000 0.00000 \Gamma +#%endblock BandLines + + + +xc.functional GGA # Exchange-correlation functional +xc.authors PBE # Exchange-correlation version + + +MeshCutoff 250. Ry # Mesh cutoff. real space mesh + +# SCF options +MaxSCFIterations 5000 # Maximum number of SCF iter +DM.MixingWeight 0.02 # New DM amount for next SCF cycle +DM.Tolerance 1.0E-5 # Tolerance in maximum difference + # between input and output DM +DM.UseSaveDM T # to use continuation files +DM.NumberPulay 6 + +#SolutionMethod Diagon # OrderN or Diagon +ElectronicTemperature 25 meV # Temp. for Fermi smearing + +# MD options + +#SolutionMethod Transiesta +MD.TypeOfRun CG # Type of dynamics: +MD.NumCGsteps 0 # Number of CG steps for + # coordinate optimization +MD.MaxCGDispl 0.08 bohr # Maximum atomic displacement + # in one CG step (Bohr) +MD.MaxForceTol 0.03 eV/Ang # Tolerance in the maximum + # atomic force (Ry/Bohr) +MD.MaxStressTol 0.1 Gpa + + +WriteForces T +WriteCoorStep T +WriteMDhistory T +SaveHS True +TS.HS.Save True +SaveRHO T +WriteMullikenPop 1 + +#MullikenInSCF T +SaveTotalPotential T +SaveElectrostaticPotential T +SaveDeltaRho T + + +#SlabDipoleCorrection T # compensate the dipole of the system at every iteration of the self-consistent cycle + +%include STRUCT.fdf + + + + + diff --git a/test/data/siesta/siesta_out_simple/STRUCT.fdf b/test/data/siesta/siesta_out_simple/STRUCT.fdf new file mode 100644 index 0000000..7c56b75 --- /dev/null +++ b/test/data/siesta/siesta_out_simple/STRUCT.fdf @@ -0,0 +1,20 @@ +LatticeConstant 1.0 Ang +%block LatticeVectors + 4.0782999992 0.0000000000 0.0000000000 + 0.0000000000 4.0782999992 0.0000000000 + 0.0000000000 0.0000000000 4.0782999992 +%endblock LatticeVectors + +NumberOfAtoms 4 +AtomicCoordinatesFormat Ang +%block AtomicCoordinatesAndAtomicSpecies + 0.000000000 0.000000000 0.000000000 1 # 1: Au + 0.000000000 2.039150000 2.039150000 1 # 2: Au + 2.039150000 0.000000000 2.039150000 1 # 3: Au + 2.039150000 2.039150000 0.000000000 1 # 4: Au +%endblock AtomicCoordinatesAndAtomicSpecies + +NumberOfSpecies 1 +%block ChemicalSpeciesLabel + 1 79 Au +%endblock ChemicalSpeciesLabel diff --git a/test/data/siesta/siesta_out_withband/Au_cell.ORB_INDX b/test/data/siesta/siesta_out_withband/Au_cell.ORB_INDX new file mode 100644 index 0000000..1a07d38 --- /dev/null +++ b/test/data/siesta/siesta_out_withband/Au_cell.ORB_INDX @@ -0,0 +1,7522 @@ + 60 7500 = orbitals in unit cell and supercell. See end of file. + + io ia is spec iao n l m z p sym rc isc iuo + 1 1 1 Au 1 6 0 0 1 F s 6.557 0 0 0 1 + 2 1 1 Au 2 6 0 0 2 F s 4.181 0 0 0 2 + 3 1 1 Au 3 6 1 -1 1 F py 6.893 0 0 0 3 + 4 1 1 Au 4 6 1 0 1 F pz 6.893 0 0 0 4 + 5 1 1 Au 5 6 1 1 1 F px 6.893 0 0 0 5 + 6 1 1 Au 6 5 2 -2 1 F dxy 6.237 0 0 0 6 + 7 1 1 Au 7 5 2 -1 1 F dyz 6.237 0 0 0 7 + 8 1 1 Au 8 5 2 0 1 F dz2 6.237 0 0 0 8 + 9 1 1 Au 9 5 2 1 1 F dxz 6.237 0 0 0 9 + 10 1 1 Au 10 5 2 2 1 F dx2-y2 6.237 0 0 0 10 + 11 1 1 Au 11 5 2 -2 2 F dxy 2.353 0 0 0 11 + 12 1 1 Au 12 5 2 -1 2 F dyz 2.353 0 0 0 12 + 13 1 1 Au 13 5 2 0 2 F dz2 2.353 0 0 0 13 + 14 1 1 Au 14 5 2 1 2 F dxz 2.353 0 0 0 14 + 15 1 1 Au 15 5 2 2 2 F dx2-y2 2.353 0 0 0 15 + 16 2 1 Au 1 6 0 0 1 F s 6.557 0 0 0 16 + 17 2 1 Au 2 6 0 0 2 F s 4.181 0 0 0 17 + 18 2 1 Au 3 6 1 -1 1 F py 6.893 0 0 0 18 + 19 2 1 Au 4 6 1 0 1 F pz 6.893 0 0 0 19 + 20 2 1 Au 5 6 1 1 1 F px 6.893 0 0 0 20 + 21 2 1 Au 6 5 2 -2 1 F dxy 6.237 0 0 0 21 + 22 2 1 Au 7 5 2 -1 1 F dyz 6.237 0 0 0 22 + 23 2 1 Au 8 5 2 0 1 F dz2 6.237 0 0 0 23 + 24 2 1 Au 9 5 2 1 1 F dxz 6.237 0 0 0 24 + 25 2 1 Au 10 5 2 2 1 F dx2-y2 6.237 0 0 0 25 + 26 2 1 Au 11 5 2 -2 2 F dxy 2.353 0 0 0 26 + 27 2 1 Au 12 5 2 -1 2 F dyz 2.353 0 0 0 27 + 28 2 1 Au 13 5 2 0 2 F dz2 2.353 0 0 0 28 + 29 2 1 Au 14 5 2 1 2 F dxz 2.353 0 0 0 29 + 30 2 1 Au 15 5 2 2 2 F dx2-y2 2.353 0 0 0 30 + 31 3 1 Au 1 6 0 0 1 F s 6.557 0 0 0 31 + 32 3 1 Au 2 6 0 0 2 F s 4.181 0 0 0 32 + 33 3 1 Au 3 6 1 -1 1 F py 6.893 0 0 0 33 + 34 3 1 Au 4 6 1 0 1 F pz 6.893 0 0 0 34 + 35 3 1 Au 5 6 1 1 1 F px 6.893 0 0 0 35 + 36 3 1 Au 6 5 2 -2 1 F dxy 6.237 0 0 0 36 + 37 3 1 Au 7 5 2 -1 1 F dyz 6.237 0 0 0 37 + 38 3 1 Au 8 5 2 0 1 F dz2 6.237 0 0 0 38 + 39 3 1 Au 9 5 2 1 1 F dxz 6.237 0 0 0 39 + 40 3 1 Au 10 5 2 2 1 F dx2-y2 6.237 0 0 0 40 + 41 3 1 Au 11 5 2 -2 2 F dxy 2.353 0 0 0 41 + 42 3 1 Au 12 5 2 -1 2 F dyz 2.353 0 0 0 42 + 43 3 1 Au 13 5 2 0 2 F dz2 2.353 0 0 0 43 + 44 3 1 Au 14 5 2 1 2 F dxz 2.353 0 0 0 44 + 45 3 1 Au 15 5 2 2 2 F dx2-y2 2.353 0 0 0 45 + 46 4 1 Au 1 6 0 0 1 F s 6.557 0 0 0 46 + 47 4 1 Au 2 6 0 0 2 F s 4.181 0 0 0 47 + 48 4 1 Au 3 6 1 -1 1 F py 6.893 0 0 0 48 + 49 4 1 Au 4 6 1 0 1 F pz 6.893 0 0 0 49 + 50 4 1 Au 5 6 1 1 1 F px 6.893 0 0 0 50 + 51 4 1 Au 6 5 2 -2 1 F dxy 6.237 0 0 0 51 + 52 4 1 Au 7 5 2 -1 1 F dyz 6.237 0 0 0 52 + 53 4 1 Au 8 5 2 0 1 F dz2 6.237 0 0 0 53 + 54 4 1 Au 9 5 2 1 1 F dxz 6.237 0 0 0 54 + 55 4 1 Au 10 5 2 2 1 F dx2-y2 6.237 0 0 0 55 + 56 4 1 Au 11 5 2 -2 2 F dxy 2.353 0 0 0 56 + 57 4 1 Au 12 5 2 -1 2 F dyz 2.353 0 0 0 57 + 58 4 1 Au 13 5 2 0 2 F dz2 2.353 0 0 0 58 + 59 4 1 Au 14 5 2 1 2 F dxz 2.353 0 0 0 59 + 60 4 1 Au 15 5 2 2 2 F dx2-y2 2.353 0 0 0 60 + 61 5 1 Au 1 6 0 0 1 F s 6.557 1 0 0 1 + 62 5 1 Au 2 6 0 0 2 F s 4.181 1 0 0 2 + 63 5 1 Au 3 6 1 -1 1 F py 6.893 1 0 0 3 + 64 5 1 Au 4 6 1 0 1 F pz 6.893 1 0 0 4 + 65 5 1 Au 5 6 1 1 1 F px 6.893 1 0 0 5 + 66 5 1 Au 6 5 2 -2 1 F dxy 6.237 1 0 0 6 + 67 5 1 Au 7 5 2 -1 1 F dyz 6.237 1 0 0 7 + 68 5 1 Au 8 5 2 0 1 F dz2 6.237 1 0 0 8 + 69 5 1 Au 9 5 2 1 1 F dxz 6.237 1 0 0 9 + 70 5 1 Au 10 5 2 2 1 F dx2-y2 6.237 1 0 0 10 + 71 5 1 Au 11 5 2 -2 2 F dxy 2.353 1 0 0 11 + 72 5 1 Au 12 5 2 -1 2 F dyz 2.353 1 0 0 12 + 73 5 1 Au 13 5 2 0 2 F dz2 2.353 1 0 0 13 + 74 5 1 Au 14 5 2 1 2 F dxz 2.353 1 0 0 14 + 75 5 1 Au 15 5 2 2 2 F dx2-y2 2.353 1 0 0 15 + 76 6 1 Au 1 6 0 0 1 F s 6.557 1 0 0 16 + 77 6 1 Au 2 6 0 0 2 F s 4.181 1 0 0 17 + 78 6 1 Au 3 6 1 -1 1 F py 6.893 1 0 0 18 + 79 6 1 Au 4 6 1 0 1 F pz 6.893 1 0 0 19 + 80 6 1 Au 5 6 1 1 1 F px 6.893 1 0 0 20 + 81 6 1 Au 6 5 2 -2 1 F dxy 6.237 1 0 0 21 + 82 6 1 Au 7 5 2 -1 1 F dyz 6.237 1 0 0 22 + 83 6 1 Au 8 5 2 0 1 F dz2 6.237 1 0 0 23 + 84 6 1 Au 9 5 2 1 1 F dxz 6.237 1 0 0 24 + 85 6 1 Au 10 5 2 2 1 F dx2-y2 6.237 1 0 0 25 + 86 6 1 Au 11 5 2 -2 2 F dxy 2.353 1 0 0 26 + 87 6 1 Au 12 5 2 -1 2 F dyz 2.353 1 0 0 27 + 88 6 1 Au 13 5 2 0 2 F dz2 2.353 1 0 0 28 + 89 6 1 Au 14 5 2 1 2 F dxz 2.353 1 0 0 29 + 90 6 1 Au 15 5 2 2 2 F dx2-y2 2.353 1 0 0 30 + 91 7 1 Au 1 6 0 0 1 F s 6.557 1 0 0 31 + 92 7 1 Au 2 6 0 0 2 F s 4.181 1 0 0 32 + 93 7 1 Au 3 6 1 -1 1 F py 6.893 1 0 0 33 + 94 7 1 Au 4 6 1 0 1 F pz 6.893 1 0 0 34 + 95 7 1 Au 5 6 1 1 1 F px 6.893 1 0 0 35 + 96 7 1 Au 6 5 2 -2 1 F dxy 6.237 1 0 0 36 + 97 7 1 Au 7 5 2 -1 1 F dyz 6.237 1 0 0 37 + 98 7 1 Au 8 5 2 0 1 F dz2 6.237 1 0 0 38 + 99 7 1 Au 9 5 2 1 1 F dxz 6.237 1 0 0 39 + 100 7 1 Au 10 5 2 2 1 F dx2-y2 6.237 1 0 0 40 + 101 7 1 Au 11 5 2 -2 2 F dxy 2.353 1 0 0 41 + 102 7 1 Au 12 5 2 -1 2 F dyz 2.353 1 0 0 42 + 103 7 1 Au 13 5 2 0 2 F dz2 2.353 1 0 0 43 + 104 7 1 Au 14 5 2 1 2 F dxz 2.353 1 0 0 44 + 105 7 1 Au 15 5 2 2 2 F dx2-y2 2.353 1 0 0 45 + 106 8 1 Au 1 6 0 0 1 F s 6.557 1 0 0 46 + 107 8 1 Au 2 6 0 0 2 F s 4.181 1 0 0 47 + 108 8 1 Au 3 6 1 -1 1 F py 6.893 1 0 0 48 + 109 8 1 Au 4 6 1 0 1 F pz 6.893 1 0 0 49 + 110 8 1 Au 5 6 1 1 1 F px 6.893 1 0 0 50 + 111 8 1 Au 6 5 2 -2 1 F dxy 6.237 1 0 0 51 + 112 8 1 Au 7 5 2 -1 1 F dyz 6.237 1 0 0 52 + 113 8 1 Au 8 5 2 0 1 F dz2 6.237 1 0 0 53 + 114 8 1 Au 9 5 2 1 1 F dxz 6.237 1 0 0 54 + 115 8 1 Au 10 5 2 2 1 F dx2-y2 6.237 1 0 0 55 + 116 8 1 Au 11 5 2 -2 2 F dxy 2.353 1 0 0 56 + 117 8 1 Au 12 5 2 -1 2 F dyz 2.353 1 0 0 57 + 118 8 1 Au 13 5 2 0 2 F dz2 2.353 1 0 0 58 + 119 8 1 Au 14 5 2 1 2 F dxz 2.353 1 0 0 59 + 120 8 1 Au 15 5 2 2 2 F dx2-y2 2.353 1 0 0 60 + 121 9 1 Au 1 6 0 0 1 F s 6.557 2 0 0 1 + 122 9 1 Au 2 6 0 0 2 F s 4.181 2 0 0 2 + 123 9 1 Au 3 6 1 -1 1 F py 6.893 2 0 0 3 + 124 9 1 Au 4 6 1 0 1 F pz 6.893 2 0 0 4 + 125 9 1 Au 5 6 1 1 1 F px 6.893 2 0 0 5 + 126 9 1 Au 6 5 2 -2 1 F dxy 6.237 2 0 0 6 + 127 9 1 Au 7 5 2 -1 1 F dyz 6.237 2 0 0 7 + 128 9 1 Au 8 5 2 0 1 F dz2 6.237 2 0 0 8 + 129 9 1 Au 9 5 2 1 1 F dxz 6.237 2 0 0 9 + 130 9 1 Au 10 5 2 2 1 F dx2-y2 6.237 2 0 0 10 + 131 9 1 Au 11 5 2 -2 2 F dxy 2.353 2 0 0 11 + 132 9 1 Au 12 5 2 -1 2 F dyz 2.353 2 0 0 12 + 133 9 1 Au 13 5 2 0 2 F dz2 2.353 2 0 0 13 + 134 9 1 Au 14 5 2 1 2 F dxz 2.353 2 0 0 14 + 135 9 1 Au 15 5 2 2 2 F dx2-y2 2.353 2 0 0 15 + 136 10 1 Au 1 6 0 0 1 F s 6.557 2 0 0 16 + 137 10 1 Au 2 6 0 0 2 F s 4.181 2 0 0 17 + 138 10 1 Au 3 6 1 -1 1 F py 6.893 2 0 0 18 + 139 10 1 Au 4 6 1 0 1 F pz 6.893 2 0 0 19 + 140 10 1 Au 5 6 1 1 1 F px 6.893 2 0 0 20 + 141 10 1 Au 6 5 2 -2 1 F dxy 6.237 2 0 0 21 + 142 10 1 Au 7 5 2 -1 1 F dyz 6.237 2 0 0 22 + 143 10 1 Au 8 5 2 0 1 F dz2 6.237 2 0 0 23 + 144 10 1 Au 9 5 2 1 1 F dxz 6.237 2 0 0 24 + 145 10 1 Au 10 5 2 2 1 F dx2-y2 6.237 2 0 0 25 + 146 10 1 Au 11 5 2 -2 2 F dxy 2.353 2 0 0 26 + 147 10 1 Au 12 5 2 -1 2 F dyz 2.353 2 0 0 27 + 148 10 1 Au 13 5 2 0 2 F dz2 2.353 2 0 0 28 + 149 10 1 Au 14 5 2 1 2 F dxz 2.353 2 0 0 29 + 150 10 1 Au 15 5 2 2 2 F dx2-y2 2.353 2 0 0 30 + 151 11 1 Au 1 6 0 0 1 F s 6.557 2 0 0 31 + 152 11 1 Au 2 6 0 0 2 F s 4.181 2 0 0 32 + 153 11 1 Au 3 6 1 -1 1 F py 6.893 2 0 0 33 + 154 11 1 Au 4 6 1 0 1 F pz 6.893 2 0 0 34 + 155 11 1 Au 5 6 1 1 1 F px 6.893 2 0 0 35 + 156 11 1 Au 6 5 2 -2 1 F dxy 6.237 2 0 0 36 + 157 11 1 Au 7 5 2 -1 1 F dyz 6.237 2 0 0 37 + 158 11 1 Au 8 5 2 0 1 F dz2 6.237 2 0 0 38 + 159 11 1 Au 9 5 2 1 1 F dxz 6.237 2 0 0 39 + 160 11 1 Au 10 5 2 2 1 F dx2-y2 6.237 2 0 0 40 + 161 11 1 Au 11 5 2 -2 2 F dxy 2.353 2 0 0 41 + 162 11 1 Au 12 5 2 -1 2 F dyz 2.353 2 0 0 42 + 163 11 1 Au 13 5 2 0 2 F dz2 2.353 2 0 0 43 + 164 11 1 Au 14 5 2 1 2 F dxz 2.353 2 0 0 44 + 165 11 1 Au 15 5 2 2 2 F dx2-y2 2.353 2 0 0 45 + 166 12 1 Au 1 6 0 0 1 F s 6.557 2 0 0 46 + 167 12 1 Au 2 6 0 0 2 F s 4.181 2 0 0 47 + 168 12 1 Au 3 6 1 -1 1 F py 6.893 2 0 0 48 + 169 12 1 Au 4 6 1 0 1 F pz 6.893 2 0 0 49 + 170 12 1 Au 5 6 1 1 1 F px 6.893 2 0 0 50 + 171 12 1 Au 6 5 2 -2 1 F dxy 6.237 2 0 0 51 + 172 12 1 Au 7 5 2 -1 1 F dyz 6.237 2 0 0 52 + 173 12 1 Au 8 5 2 0 1 F dz2 6.237 2 0 0 53 + 174 12 1 Au 9 5 2 1 1 F dxz 6.237 2 0 0 54 + 175 12 1 Au 10 5 2 2 1 F dx2-y2 6.237 2 0 0 55 + 176 12 1 Au 11 5 2 -2 2 F dxy 2.353 2 0 0 56 + 177 12 1 Au 12 5 2 -1 2 F dyz 2.353 2 0 0 57 + 178 12 1 Au 13 5 2 0 2 F dz2 2.353 2 0 0 58 + 179 12 1 Au 14 5 2 1 2 F dxz 2.353 2 0 0 59 + 180 12 1 Au 15 5 2 2 2 F dx2-y2 2.353 2 0 0 60 + 181 13 1 Au 1 6 0 0 1 F s 6.557 -2 0 0 1 + 182 13 1 Au 2 6 0 0 2 F s 4.181 -2 0 0 2 + 183 13 1 Au 3 6 1 -1 1 F py 6.893 -2 0 0 3 + 184 13 1 Au 4 6 1 0 1 F pz 6.893 -2 0 0 4 + 185 13 1 Au 5 6 1 1 1 F px 6.893 -2 0 0 5 + 186 13 1 Au 6 5 2 -2 1 F dxy 6.237 -2 0 0 6 + 187 13 1 Au 7 5 2 -1 1 F dyz 6.237 -2 0 0 7 + 188 13 1 Au 8 5 2 0 1 F dz2 6.237 -2 0 0 8 + 189 13 1 Au 9 5 2 1 1 F dxz 6.237 -2 0 0 9 + 190 13 1 Au 10 5 2 2 1 F dx2-y2 6.237 -2 0 0 10 + 191 13 1 Au 11 5 2 -2 2 F dxy 2.353 -2 0 0 11 + 192 13 1 Au 12 5 2 -1 2 F dyz 2.353 -2 0 0 12 + 193 13 1 Au 13 5 2 0 2 F dz2 2.353 -2 0 0 13 + 194 13 1 Au 14 5 2 1 2 F dxz 2.353 -2 0 0 14 + 195 13 1 Au 15 5 2 2 2 F dx2-y2 2.353 -2 0 0 15 + 196 14 1 Au 1 6 0 0 1 F s 6.557 -2 0 0 16 + 197 14 1 Au 2 6 0 0 2 F s 4.181 -2 0 0 17 + 198 14 1 Au 3 6 1 -1 1 F py 6.893 -2 0 0 18 + 199 14 1 Au 4 6 1 0 1 F pz 6.893 -2 0 0 19 + 200 14 1 Au 5 6 1 1 1 F px 6.893 -2 0 0 20 + 201 14 1 Au 6 5 2 -2 1 F dxy 6.237 -2 0 0 21 + 202 14 1 Au 7 5 2 -1 1 F dyz 6.237 -2 0 0 22 + 203 14 1 Au 8 5 2 0 1 F dz2 6.237 -2 0 0 23 + 204 14 1 Au 9 5 2 1 1 F dxz 6.237 -2 0 0 24 + 205 14 1 Au 10 5 2 2 1 F dx2-y2 6.237 -2 0 0 25 + 206 14 1 Au 11 5 2 -2 2 F dxy 2.353 -2 0 0 26 + 207 14 1 Au 12 5 2 -1 2 F dyz 2.353 -2 0 0 27 + 208 14 1 Au 13 5 2 0 2 F dz2 2.353 -2 0 0 28 + 209 14 1 Au 14 5 2 1 2 F dxz 2.353 -2 0 0 29 + 210 14 1 Au 15 5 2 2 2 F dx2-y2 2.353 -2 0 0 30 + 211 15 1 Au 1 6 0 0 1 F s 6.557 -2 0 0 31 + 212 15 1 Au 2 6 0 0 2 F s 4.181 -2 0 0 32 + 213 15 1 Au 3 6 1 -1 1 F py 6.893 -2 0 0 33 + 214 15 1 Au 4 6 1 0 1 F pz 6.893 -2 0 0 34 + 215 15 1 Au 5 6 1 1 1 F px 6.893 -2 0 0 35 + 216 15 1 Au 6 5 2 -2 1 F dxy 6.237 -2 0 0 36 + 217 15 1 Au 7 5 2 -1 1 F dyz 6.237 -2 0 0 37 + 218 15 1 Au 8 5 2 0 1 F dz2 6.237 -2 0 0 38 + 219 15 1 Au 9 5 2 1 1 F dxz 6.237 -2 0 0 39 + 220 15 1 Au 10 5 2 2 1 F dx2-y2 6.237 -2 0 0 40 + 221 15 1 Au 11 5 2 -2 2 F dxy 2.353 -2 0 0 41 + 222 15 1 Au 12 5 2 -1 2 F dyz 2.353 -2 0 0 42 + 223 15 1 Au 13 5 2 0 2 F dz2 2.353 -2 0 0 43 + 224 15 1 Au 14 5 2 1 2 F dxz 2.353 -2 0 0 44 + 225 15 1 Au 15 5 2 2 2 F dx2-y2 2.353 -2 0 0 45 + 226 16 1 Au 1 6 0 0 1 F s 6.557 -2 0 0 46 + 227 16 1 Au 2 6 0 0 2 F s 4.181 -2 0 0 47 + 228 16 1 Au 3 6 1 -1 1 F py 6.893 -2 0 0 48 + 229 16 1 Au 4 6 1 0 1 F pz 6.893 -2 0 0 49 + 230 16 1 Au 5 6 1 1 1 F px 6.893 -2 0 0 50 + 231 16 1 Au 6 5 2 -2 1 F dxy 6.237 -2 0 0 51 + 232 16 1 Au 7 5 2 -1 1 F dyz 6.237 -2 0 0 52 + 233 16 1 Au 8 5 2 0 1 F dz2 6.237 -2 0 0 53 + 234 16 1 Au 9 5 2 1 1 F dxz 6.237 -2 0 0 54 + 235 16 1 Au 10 5 2 2 1 F dx2-y2 6.237 -2 0 0 55 + 236 16 1 Au 11 5 2 -2 2 F dxy 2.353 -2 0 0 56 + 237 16 1 Au 12 5 2 -1 2 F dyz 2.353 -2 0 0 57 + 238 16 1 Au 13 5 2 0 2 F dz2 2.353 -2 0 0 58 + 239 16 1 Au 14 5 2 1 2 F dxz 2.353 -2 0 0 59 + 240 16 1 Au 15 5 2 2 2 F dx2-y2 2.353 -2 0 0 60 + 241 17 1 Au 1 6 0 0 1 F s 6.557 -1 0 0 1 + 242 17 1 Au 2 6 0 0 2 F s 4.181 -1 0 0 2 + 243 17 1 Au 3 6 1 -1 1 F py 6.893 -1 0 0 3 + 244 17 1 Au 4 6 1 0 1 F pz 6.893 -1 0 0 4 + 245 17 1 Au 5 6 1 1 1 F px 6.893 -1 0 0 5 + 246 17 1 Au 6 5 2 -2 1 F dxy 6.237 -1 0 0 6 + 247 17 1 Au 7 5 2 -1 1 F dyz 6.237 -1 0 0 7 + 248 17 1 Au 8 5 2 0 1 F dz2 6.237 -1 0 0 8 + 249 17 1 Au 9 5 2 1 1 F dxz 6.237 -1 0 0 9 + 250 17 1 Au 10 5 2 2 1 F dx2-y2 6.237 -1 0 0 10 + 251 17 1 Au 11 5 2 -2 2 F dxy 2.353 -1 0 0 11 + 252 17 1 Au 12 5 2 -1 2 F dyz 2.353 -1 0 0 12 + 253 17 1 Au 13 5 2 0 2 F dz2 2.353 -1 0 0 13 + 254 17 1 Au 14 5 2 1 2 F dxz 2.353 -1 0 0 14 + 255 17 1 Au 15 5 2 2 2 F dx2-y2 2.353 -1 0 0 15 + 256 18 1 Au 1 6 0 0 1 F s 6.557 -1 0 0 16 + 257 18 1 Au 2 6 0 0 2 F s 4.181 -1 0 0 17 + 258 18 1 Au 3 6 1 -1 1 F py 6.893 -1 0 0 18 + 259 18 1 Au 4 6 1 0 1 F pz 6.893 -1 0 0 19 + 260 18 1 Au 5 6 1 1 1 F px 6.893 -1 0 0 20 + 261 18 1 Au 6 5 2 -2 1 F dxy 6.237 -1 0 0 21 + 262 18 1 Au 7 5 2 -1 1 F dyz 6.237 -1 0 0 22 + 263 18 1 Au 8 5 2 0 1 F dz2 6.237 -1 0 0 23 + 264 18 1 Au 9 5 2 1 1 F dxz 6.237 -1 0 0 24 + 265 18 1 Au 10 5 2 2 1 F dx2-y2 6.237 -1 0 0 25 + 266 18 1 Au 11 5 2 -2 2 F dxy 2.353 -1 0 0 26 + 267 18 1 Au 12 5 2 -1 2 F dyz 2.353 -1 0 0 27 + 268 18 1 Au 13 5 2 0 2 F dz2 2.353 -1 0 0 28 + 269 18 1 Au 14 5 2 1 2 F dxz 2.353 -1 0 0 29 + 270 18 1 Au 15 5 2 2 2 F dx2-y2 2.353 -1 0 0 30 + 271 19 1 Au 1 6 0 0 1 F s 6.557 -1 0 0 31 + 272 19 1 Au 2 6 0 0 2 F s 4.181 -1 0 0 32 + 273 19 1 Au 3 6 1 -1 1 F py 6.893 -1 0 0 33 + 274 19 1 Au 4 6 1 0 1 F pz 6.893 -1 0 0 34 + 275 19 1 Au 5 6 1 1 1 F px 6.893 -1 0 0 35 + 276 19 1 Au 6 5 2 -2 1 F dxy 6.237 -1 0 0 36 + 277 19 1 Au 7 5 2 -1 1 F dyz 6.237 -1 0 0 37 + 278 19 1 Au 8 5 2 0 1 F dz2 6.237 -1 0 0 38 + 279 19 1 Au 9 5 2 1 1 F dxz 6.237 -1 0 0 39 + 280 19 1 Au 10 5 2 2 1 F dx2-y2 6.237 -1 0 0 40 + 281 19 1 Au 11 5 2 -2 2 F dxy 2.353 -1 0 0 41 + 282 19 1 Au 12 5 2 -1 2 F dyz 2.353 -1 0 0 42 + 283 19 1 Au 13 5 2 0 2 F dz2 2.353 -1 0 0 43 + 284 19 1 Au 14 5 2 1 2 F dxz 2.353 -1 0 0 44 + 285 19 1 Au 15 5 2 2 2 F dx2-y2 2.353 -1 0 0 45 + 286 20 1 Au 1 6 0 0 1 F s 6.557 -1 0 0 46 + 287 20 1 Au 2 6 0 0 2 F s 4.181 -1 0 0 47 + 288 20 1 Au 3 6 1 -1 1 F py 6.893 -1 0 0 48 + 289 20 1 Au 4 6 1 0 1 F pz 6.893 -1 0 0 49 + 290 20 1 Au 5 6 1 1 1 F px 6.893 -1 0 0 50 + 291 20 1 Au 6 5 2 -2 1 F dxy 6.237 -1 0 0 51 + 292 20 1 Au 7 5 2 -1 1 F dyz 6.237 -1 0 0 52 + 293 20 1 Au 8 5 2 0 1 F dz2 6.237 -1 0 0 53 + 294 20 1 Au 9 5 2 1 1 F dxz 6.237 -1 0 0 54 + 295 20 1 Au 10 5 2 2 1 F dx2-y2 6.237 -1 0 0 55 + 296 20 1 Au 11 5 2 -2 2 F dxy 2.353 -1 0 0 56 + 297 20 1 Au 12 5 2 -1 2 F dyz 2.353 -1 0 0 57 + 298 20 1 Au 13 5 2 0 2 F dz2 2.353 -1 0 0 58 + 299 20 1 Au 14 5 2 1 2 F dxz 2.353 -1 0 0 59 + 300 20 1 Au 15 5 2 2 2 F dx2-y2 2.353 -1 0 0 60 + 301 21 1 Au 1 6 0 0 1 F s 6.557 0 1 0 1 + 302 21 1 Au 2 6 0 0 2 F s 4.181 0 1 0 2 + 303 21 1 Au 3 6 1 -1 1 F py 6.893 0 1 0 3 + 304 21 1 Au 4 6 1 0 1 F pz 6.893 0 1 0 4 + 305 21 1 Au 5 6 1 1 1 F px 6.893 0 1 0 5 + 306 21 1 Au 6 5 2 -2 1 F dxy 6.237 0 1 0 6 + 307 21 1 Au 7 5 2 -1 1 F dyz 6.237 0 1 0 7 + 308 21 1 Au 8 5 2 0 1 F dz2 6.237 0 1 0 8 + 309 21 1 Au 9 5 2 1 1 F dxz 6.237 0 1 0 9 + 310 21 1 Au 10 5 2 2 1 F dx2-y2 6.237 0 1 0 10 + 311 21 1 Au 11 5 2 -2 2 F dxy 2.353 0 1 0 11 + 312 21 1 Au 12 5 2 -1 2 F dyz 2.353 0 1 0 12 + 313 21 1 Au 13 5 2 0 2 F dz2 2.353 0 1 0 13 + 314 21 1 Au 14 5 2 1 2 F dxz 2.353 0 1 0 14 + 315 21 1 Au 15 5 2 2 2 F dx2-y2 2.353 0 1 0 15 + 316 22 1 Au 1 6 0 0 1 F s 6.557 0 1 0 16 + 317 22 1 Au 2 6 0 0 2 F s 4.181 0 1 0 17 + 318 22 1 Au 3 6 1 -1 1 F py 6.893 0 1 0 18 + 319 22 1 Au 4 6 1 0 1 F pz 6.893 0 1 0 19 + 320 22 1 Au 5 6 1 1 1 F px 6.893 0 1 0 20 + 321 22 1 Au 6 5 2 -2 1 F dxy 6.237 0 1 0 21 + 322 22 1 Au 7 5 2 -1 1 F dyz 6.237 0 1 0 22 + 323 22 1 Au 8 5 2 0 1 F dz2 6.237 0 1 0 23 + 324 22 1 Au 9 5 2 1 1 F dxz 6.237 0 1 0 24 + 325 22 1 Au 10 5 2 2 1 F dx2-y2 6.237 0 1 0 25 + 326 22 1 Au 11 5 2 -2 2 F dxy 2.353 0 1 0 26 + 327 22 1 Au 12 5 2 -1 2 F dyz 2.353 0 1 0 27 + 328 22 1 Au 13 5 2 0 2 F dz2 2.353 0 1 0 28 + 329 22 1 Au 14 5 2 1 2 F dxz 2.353 0 1 0 29 + 330 22 1 Au 15 5 2 2 2 F dx2-y2 2.353 0 1 0 30 + 331 23 1 Au 1 6 0 0 1 F s 6.557 0 1 0 31 + 332 23 1 Au 2 6 0 0 2 F s 4.181 0 1 0 32 + 333 23 1 Au 3 6 1 -1 1 F py 6.893 0 1 0 33 + 334 23 1 Au 4 6 1 0 1 F pz 6.893 0 1 0 34 + 335 23 1 Au 5 6 1 1 1 F px 6.893 0 1 0 35 + 336 23 1 Au 6 5 2 -2 1 F dxy 6.237 0 1 0 36 + 337 23 1 Au 7 5 2 -1 1 F dyz 6.237 0 1 0 37 + 338 23 1 Au 8 5 2 0 1 F dz2 6.237 0 1 0 38 + 339 23 1 Au 9 5 2 1 1 F dxz 6.237 0 1 0 39 + 340 23 1 Au 10 5 2 2 1 F dx2-y2 6.237 0 1 0 40 + 341 23 1 Au 11 5 2 -2 2 F dxy 2.353 0 1 0 41 + 342 23 1 Au 12 5 2 -1 2 F dyz 2.353 0 1 0 42 + 343 23 1 Au 13 5 2 0 2 F dz2 2.353 0 1 0 43 + 344 23 1 Au 14 5 2 1 2 F dxz 2.353 0 1 0 44 + 345 23 1 Au 15 5 2 2 2 F dx2-y2 2.353 0 1 0 45 + 346 24 1 Au 1 6 0 0 1 F s 6.557 0 1 0 46 + 347 24 1 Au 2 6 0 0 2 F s 4.181 0 1 0 47 + 348 24 1 Au 3 6 1 -1 1 F py 6.893 0 1 0 48 + 349 24 1 Au 4 6 1 0 1 F pz 6.893 0 1 0 49 + 350 24 1 Au 5 6 1 1 1 F px 6.893 0 1 0 50 + 351 24 1 Au 6 5 2 -2 1 F dxy 6.237 0 1 0 51 + 352 24 1 Au 7 5 2 -1 1 F dyz 6.237 0 1 0 52 + 353 24 1 Au 8 5 2 0 1 F dz2 6.237 0 1 0 53 + 354 24 1 Au 9 5 2 1 1 F dxz 6.237 0 1 0 54 + 355 24 1 Au 10 5 2 2 1 F dx2-y2 6.237 0 1 0 55 + 356 24 1 Au 11 5 2 -2 2 F dxy 2.353 0 1 0 56 + 357 24 1 Au 12 5 2 -1 2 F dyz 2.353 0 1 0 57 + 358 24 1 Au 13 5 2 0 2 F dz2 2.353 0 1 0 58 + 359 24 1 Au 14 5 2 1 2 F dxz 2.353 0 1 0 59 + 360 24 1 Au 15 5 2 2 2 F dx2-y2 2.353 0 1 0 60 + 361 25 1 Au 1 6 0 0 1 F s 6.557 1 1 0 1 + 362 25 1 Au 2 6 0 0 2 F s 4.181 1 1 0 2 + 363 25 1 Au 3 6 1 -1 1 F py 6.893 1 1 0 3 + 364 25 1 Au 4 6 1 0 1 F pz 6.893 1 1 0 4 + 365 25 1 Au 5 6 1 1 1 F px 6.893 1 1 0 5 + 366 25 1 Au 6 5 2 -2 1 F dxy 6.237 1 1 0 6 + 367 25 1 Au 7 5 2 -1 1 F dyz 6.237 1 1 0 7 + 368 25 1 Au 8 5 2 0 1 F dz2 6.237 1 1 0 8 + 369 25 1 Au 9 5 2 1 1 F dxz 6.237 1 1 0 9 + 370 25 1 Au 10 5 2 2 1 F dx2-y2 6.237 1 1 0 10 + 371 25 1 Au 11 5 2 -2 2 F dxy 2.353 1 1 0 11 + 372 25 1 Au 12 5 2 -1 2 F dyz 2.353 1 1 0 12 + 373 25 1 Au 13 5 2 0 2 F dz2 2.353 1 1 0 13 + 374 25 1 Au 14 5 2 1 2 F dxz 2.353 1 1 0 14 + 375 25 1 Au 15 5 2 2 2 F dx2-y2 2.353 1 1 0 15 + 376 26 1 Au 1 6 0 0 1 F s 6.557 1 1 0 16 + 377 26 1 Au 2 6 0 0 2 F s 4.181 1 1 0 17 + 378 26 1 Au 3 6 1 -1 1 F py 6.893 1 1 0 18 + 379 26 1 Au 4 6 1 0 1 F pz 6.893 1 1 0 19 + 380 26 1 Au 5 6 1 1 1 F px 6.893 1 1 0 20 + 381 26 1 Au 6 5 2 -2 1 F dxy 6.237 1 1 0 21 + 382 26 1 Au 7 5 2 -1 1 F dyz 6.237 1 1 0 22 + 383 26 1 Au 8 5 2 0 1 F dz2 6.237 1 1 0 23 + 384 26 1 Au 9 5 2 1 1 F dxz 6.237 1 1 0 24 + 385 26 1 Au 10 5 2 2 1 F dx2-y2 6.237 1 1 0 25 + 386 26 1 Au 11 5 2 -2 2 F dxy 2.353 1 1 0 26 + 387 26 1 Au 12 5 2 -1 2 F dyz 2.353 1 1 0 27 + 388 26 1 Au 13 5 2 0 2 F dz2 2.353 1 1 0 28 + 389 26 1 Au 14 5 2 1 2 F dxz 2.353 1 1 0 29 + 390 26 1 Au 15 5 2 2 2 F dx2-y2 2.353 1 1 0 30 + 391 27 1 Au 1 6 0 0 1 F s 6.557 1 1 0 31 + 392 27 1 Au 2 6 0 0 2 F s 4.181 1 1 0 32 + 393 27 1 Au 3 6 1 -1 1 F py 6.893 1 1 0 33 + 394 27 1 Au 4 6 1 0 1 F pz 6.893 1 1 0 34 + 395 27 1 Au 5 6 1 1 1 F px 6.893 1 1 0 35 + 396 27 1 Au 6 5 2 -2 1 F dxy 6.237 1 1 0 36 + 397 27 1 Au 7 5 2 -1 1 F dyz 6.237 1 1 0 37 + 398 27 1 Au 8 5 2 0 1 F dz2 6.237 1 1 0 38 + 399 27 1 Au 9 5 2 1 1 F dxz 6.237 1 1 0 39 + 400 27 1 Au 10 5 2 2 1 F dx2-y2 6.237 1 1 0 40 + 401 27 1 Au 11 5 2 -2 2 F dxy 2.353 1 1 0 41 + 402 27 1 Au 12 5 2 -1 2 F dyz 2.353 1 1 0 42 + 403 27 1 Au 13 5 2 0 2 F dz2 2.353 1 1 0 43 + 404 27 1 Au 14 5 2 1 2 F dxz 2.353 1 1 0 44 + 405 27 1 Au 15 5 2 2 2 F dx2-y2 2.353 1 1 0 45 + 406 28 1 Au 1 6 0 0 1 F s 6.557 1 1 0 46 + 407 28 1 Au 2 6 0 0 2 F s 4.181 1 1 0 47 + 408 28 1 Au 3 6 1 -1 1 F py 6.893 1 1 0 48 + 409 28 1 Au 4 6 1 0 1 F pz 6.893 1 1 0 49 + 410 28 1 Au 5 6 1 1 1 F px 6.893 1 1 0 50 + 411 28 1 Au 6 5 2 -2 1 F dxy 6.237 1 1 0 51 + 412 28 1 Au 7 5 2 -1 1 F dyz 6.237 1 1 0 52 + 413 28 1 Au 8 5 2 0 1 F dz2 6.237 1 1 0 53 + 414 28 1 Au 9 5 2 1 1 F dxz 6.237 1 1 0 54 + 415 28 1 Au 10 5 2 2 1 F dx2-y2 6.237 1 1 0 55 + 416 28 1 Au 11 5 2 -2 2 F dxy 2.353 1 1 0 56 + 417 28 1 Au 12 5 2 -1 2 F dyz 2.353 1 1 0 57 + 418 28 1 Au 13 5 2 0 2 F dz2 2.353 1 1 0 58 + 419 28 1 Au 14 5 2 1 2 F dxz 2.353 1 1 0 59 + 420 28 1 Au 15 5 2 2 2 F dx2-y2 2.353 1 1 0 60 + 421 29 1 Au 1 6 0 0 1 F s 6.557 2 1 0 1 + 422 29 1 Au 2 6 0 0 2 F s 4.181 2 1 0 2 + 423 29 1 Au 3 6 1 -1 1 F py 6.893 2 1 0 3 + 424 29 1 Au 4 6 1 0 1 F pz 6.893 2 1 0 4 + 425 29 1 Au 5 6 1 1 1 F px 6.893 2 1 0 5 + 426 29 1 Au 6 5 2 -2 1 F dxy 6.237 2 1 0 6 + 427 29 1 Au 7 5 2 -1 1 F dyz 6.237 2 1 0 7 + 428 29 1 Au 8 5 2 0 1 F dz2 6.237 2 1 0 8 + 429 29 1 Au 9 5 2 1 1 F dxz 6.237 2 1 0 9 + 430 29 1 Au 10 5 2 2 1 F dx2-y2 6.237 2 1 0 10 + 431 29 1 Au 11 5 2 -2 2 F dxy 2.353 2 1 0 11 + 432 29 1 Au 12 5 2 -1 2 F dyz 2.353 2 1 0 12 + 433 29 1 Au 13 5 2 0 2 F dz2 2.353 2 1 0 13 + 434 29 1 Au 14 5 2 1 2 F dxz 2.353 2 1 0 14 + 435 29 1 Au 15 5 2 2 2 F dx2-y2 2.353 2 1 0 15 + 436 30 1 Au 1 6 0 0 1 F s 6.557 2 1 0 16 + 437 30 1 Au 2 6 0 0 2 F s 4.181 2 1 0 17 + 438 30 1 Au 3 6 1 -1 1 F py 6.893 2 1 0 18 + 439 30 1 Au 4 6 1 0 1 F pz 6.893 2 1 0 19 + 440 30 1 Au 5 6 1 1 1 F px 6.893 2 1 0 20 + 441 30 1 Au 6 5 2 -2 1 F dxy 6.237 2 1 0 21 + 442 30 1 Au 7 5 2 -1 1 F dyz 6.237 2 1 0 22 + 443 30 1 Au 8 5 2 0 1 F dz2 6.237 2 1 0 23 + 444 30 1 Au 9 5 2 1 1 F dxz 6.237 2 1 0 24 + 445 30 1 Au 10 5 2 2 1 F dx2-y2 6.237 2 1 0 25 + 446 30 1 Au 11 5 2 -2 2 F dxy 2.353 2 1 0 26 + 447 30 1 Au 12 5 2 -1 2 F dyz 2.353 2 1 0 27 + 448 30 1 Au 13 5 2 0 2 F dz2 2.353 2 1 0 28 + 449 30 1 Au 14 5 2 1 2 F dxz 2.353 2 1 0 29 + 450 30 1 Au 15 5 2 2 2 F dx2-y2 2.353 2 1 0 30 + 451 31 1 Au 1 6 0 0 1 F s 6.557 2 1 0 31 + 452 31 1 Au 2 6 0 0 2 F s 4.181 2 1 0 32 + 453 31 1 Au 3 6 1 -1 1 F py 6.893 2 1 0 33 + 454 31 1 Au 4 6 1 0 1 F pz 6.893 2 1 0 34 + 455 31 1 Au 5 6 1 1 1 F px 6.893 2 1 0 35 + 456 31 1 Au 6 5 2 -2 1 F dxy 6.237 2 1 0 36 + 457 31 1 Au 7 5 2 -1 1 F dyz 6.237 2 1 0 37 + 458 31 1 Au 8 5 2 0 1 F dz2 6.237 2 1 0 38 + 459 31 1 Au 9 5 2 1 1 F dxz 6.237 2 1 0 39 + 460 31 1 Au 10 5 2 2 1 F dx2-y2 6.237 2 1 0 40 + 461 31 1 Au 11 5 2 -2 2 F dxy 2.353 2 1 0 41 + 462 31 1 Au 12 5 2 -1 2 F dyz 2.353 2 1 0 42 + 463 31 1 Au 13 5 2 0 2 F dz2 2.353 2 1 0 43 + 464 31 1 Au 14 5 2 1 2 F dxz 2.353 2 1 0 44 + 465 31 1 Au 15 5 2 2 2 F dx2-y2 2.353 2 1 0 45 + 466 32 1 Au 1 6 0 0 1 F s 6.557 2 1 0 46 + 467 32 1 Au 2 6 0 0 2 F s 4.181 2 1 0 47 + 468 32 1 Au 3 6 1 -1 1 F py 6.893 2 1 0 48 + 469 32 1 Au 4 6 1 0 1 F pz 6.893 2 1 0 49 + 470 32 1 Au 5 6 1 1 1 F px 6.893 2 1 0 50 + 471 32 1 Au 6 5 2 -2 1 F dxy 6.237 2 1 0 51 + 472 32 1 Au 7 5 2 -1 1 F dyz 6.237 2 1 0 52 + 473 32 1 Au 8 5 2 0 1 F dz2 6.237 2 1 0 53 + 474 32 1 Au 9 5 2 1 1 F dxz 6.237 2 1 0 54 + 475 32 1 Au 10 5 2 2 1 F dx2-y2 6.237 2 1 0 55 + 476 32 1 Au 11 5 2 -2 2 F dxy 2.353 2 1 0 56 + 477 32 1 Au 12 5 2 -1 2 F dyz 2.353 2 1 0 57 + 478 32 1 Au 13 5 2 0 2 F dz2 2.353 2 1 0 58 + 479 32 1 Au 14 5 2 1 2 F dxz 2.353 2 1 0 59 + 480 32 1 Au 15 5 2 2 2 F dx2-y2 2.353 2 1 0 60 + 481 33 1 Au 1 6 0 0 1 F s 6.557 -2 1 0 1 + 482 33 1 Au 2 6 0 0 2 F s 4.181 -2 1 0 2 + 483 33 1 Au 3 6 1 -1 1 F py 6.893 -2 1 0 3 + 484 33 1 Au 4 6 1 0 1 F pz 6.893 -2 1 0 4 + 485 33 1 Au 5 6 1 1 1 F px 6.893 -2 1 0 5 + 486 33 1 Au 6 5 2 -2 1 F dxy 6.237 -2 1 0 6 + 487 33 1 Au 7 5 2 -1 1 F dyz 6.237 -2 1 0 7 + 488 33 1 Au 8 5 2 0 1 F dz2 6.237 -2 1 0 8 + 489 33 1 Au 9 5 2 1 1 F dxz 6.237 -2 1 0 9 + 490 33 1 Au 10 5 2 2 1 F dx2-y2 6.237 -2 1 0 10 + 491 33 1 Au 11 5 2 -2 2 F dxy 2.353 -2 1 0 11 + 492 33 1 Au 12 5 2 -1 2 F dyz 2.353 -2 1 0 12 + 493 33 1 Au 13 5 2 0 2 F dz2 2.353 -2 1 0 13 + 494 33 1 Au 14 5 2 1 2 F dxz 2.353 -2 1 0 14 + 495 33 1 Au 15 5 2 2 2 F dx2-y2 2.353 -2 1 0 15 + 496 34 1 Au 1 6 0 0 1 F s 6.557 -2 1 0 16 + 497 34 1 Au 2 6 0 0 2 F s 4.181 -2 1 0 17 + 498 34 1 Au 3 6 1 -1 1 F py 6.893 -2 1 0 18 + 499 34 1 Au 4 6 1 0 1 F pz 6.893 -2 1 0 19 + 500 34 1 Au 5 6 1 1 1 F px 6.893 -2 1 0 20 + 501 34 1 Au 6 5 2 -2 1 F dxy 6.237 -2 1 0 21 + 502 34 1 Au 7 5 2 -1 1 F dyz 6.237 -2 1 0 22 + 503 34 1 Au 8 5 2 0 1 F dz2 6.237 -2 1 0 23 + 504 34 1 Au 9 5 2 1 1 F dxz 6.237 -2 1 0 24 + 505 34 1 Au 10 5 2 2 1 F dx2-y2 6.237 -2 1 0 25 + 506 34 1 Au 11 5 2 -2 2 F dxy 2.353 -2 1 0 26 + 507 34 1 Au 12 5 2 -1 2 F dyz 2.353 -2 1 0 27 + 508 34 1 Au 13 5 2 0 2 F dz2 2.353 -2 1 0 28 + 509 34 1 Au 14 5 2 1 2 F dxz 2.353 -2 1 0 29 + 510 34 1 Au 15 5 2 2 2 F dx2-y2 2.353 -2 1 0 30 + 511 35 1 Au 1 6 0 0 1 F s 6.557 -2 1 0 31 + 512 35 1 Au 2 6 0 0 2 F s 4.181 -2 1 0 32 + 513 35 1 Au 3 6 1 -1 1 F py 6.893 -2 1 0 33 + 514 35 1 Au 4 6 1 0 1 F pz 6.893 -2 1 0 34 + 515 35 1 Au 5 6 1 1 1 F px 6.893 -2 1 0 35 + 516 35 1 Au 6 5 2 -2 1 F dxy 6.237 -2 1 0 36 + 517 35 1 Au 7 5 2 -1 1 F dyz 6.237 -2 1 0 37 + 518 35 1 Au 8 5 2 0 1 F dz2 6.237 -2 1 0 38 + 519 35 1 Au 9 5 2 1 1 F dxz 6.237 -2 1 0 39 + 520 35 1 Au 10 5 2 2 1 F dx2-y2 6.237 -2 1 0 40 + 521 35 1 Au 11 5 2 -2 2 F dxy 2.353 -2 1 0 41 + 522 35 1 Au 12 5 2 -1 2 F dyz 2.353 -2 1 0 42 + 523 35 1 Au 13 5 2 0 2 F dz2 2.353 -2 1 0 43 + 524 35 1 Au 14 5 2 1 2 F dxz 2.353 -2 1 0 44 + 525 35 1 Au 15 5 2 2 2 F dx2-y2 2.353 -2 1 0 45 + 526 36 1 Au 1 6 0 0 1 F s 6.557 -2 1 0 46 + 527 36 1 Au 2 6 0 0 2 F s 4.181 -2 1 0 47 + 528 36 1 Au 3 6 1 -1 1 F py 6.893 -2 1 0 48 + 529 36 1 Au 4 6 1 0 1 F pz 6.893 -2 1 0 49 + 530 36 1 Au 5 6 1 1 1 F px 6.893 -2 1 0 50 + 531 36 1 Au 6 5 2 -2 1 F dxy 6.237 -2 1 0 51 + 532 36 1 Au 7 5 2 -1 1 F dyz 6.237 -2 1 0 52 + 533 36 1 Au 8 5 2 0 1 F dz2 6.237 -2 1 0 53 + 534 36 1 Au 9 5 2 1 1 F dxz 6.237 -2 1 0 54 + 535 36 1 Au 10 5 2 2 1 F dx2-y2 6.237 -2 1 0 55 + 536 36 1 Au 11 5 2 -2 2 F dxy 2.353 -2 1 0 56 + 537 36 1 Au 12 5 2 -1 2 F dyz 2.353 -2 1 0 57 + 538 36 1 Au 13 5 2 0 2 F dz2 2.353 -2 1 0 58 + 539 36 1 Au 14 5 2 1 2 F dxz 2.353 -2 1 0 59 + 540 36 1 Au 15 5 2 2 2 F dx2-y2 2.353 -2 1 0 60 + 541 37 1 Au 1 6 0 0 1 F s 6.557 -1 1 0 1 + 542 37 1 Au 2 6 0 0 2 F s 4.181 -1 1 0 2 + 543 37 1 Au 3 6 1 -1 1 F py 6.893 -1 1 0 3 + 544 37 1 Au 4 6 1 0 1 F pz 6.893 -1 1 0 4 + 545 37 1 Au 5 6 1 1 1 F px 6.893 -1 1 0 5 + 546 37 1 Au 6 5 2 -2 1 F dxy 6.237 -1 1 0 6 + 547 37 1 Au 7 5 2 -1 1 F dyz 6.237 -1 1 0 7 + 548 37 1 Au 8 5 2 0 1 F dz2 6.237 -1 1 0 8 + 549 37 1 Au 9 5 2 1 1 F dxz 6.237 -1 1 0 9 + 550 37 1 Au 10 5 2 2 1 F dx2-y2 6.237 -1 1 0 10 + 551 37 1 Au 11 5 2 -2 2 F dxy 2.353 -1 1 0 11 + 552 37 1 Au 12 5 2 -1 2 F dyz 2.353 -1 1 0 12 + 553 37 1 Au 13 5 2 0 2 F dz2 2.353 -1 1 0 13 + 554 37 1 Au 14 5 2 1 2 F dxz 2.353 -1 1 0 14 + 555 37 1 Au 15 5 2 2 2 F dx2-y2 2.353 -1 1 0 15 + 556 38 1 Au 1 6 0 0 1 F s 6.557 -1 1 0 16 + 557 38 1 Au 2 6 0 0 2 F s 4.181 -1 1 0 17 + 558 38 1 Au 3 6 1 -1 1 F py 6.893 -1 1 0 18 + 559 38 1 Au 4 6 1 0 1 F pz 6.893 -1 1 0 19 + 560 38 1 Au 5 6 1 1 1 F px 6.893 -1 1 0 20 + 561 38 1 Au 6 5 2 -2 1 F dxy 6.237 -1 1 0 21 + 562 38 1 Au 7 5 2 -1 1 F dyz 6.237 -1 1 0 22 + 563 38 1 Au 8 5 2 0 1 F dz2 6.237 -1 1 0 23 + 564 38 1 Au 9 5 2 1 1 F dxz 6.237 -1 1 0 24 + 565 38 1 Au 10 5 2 2 1 F dx2-y2 6.237 -1 1 0 25 + 566 38 1 Au 11 5 2 -2 2 F dxy 2.353 -1 1 0 26 + 567 38 1 Au 12 5 2 -1 2 F dyz 2.353 -1 1 0 27 + 568 38 1 Au 13 5 2 0 2 F dz2 2.353 -1 1 0 28 + 569 38 1 Au 14 5 2 1 2 F dxz 2.353 -1 1 0 29 + 570 38 1 Au 15 5 2 2 2 F dx2-y2 2.353 -1 1 0 30 + 571 39 1 Au 1 6 0 0 1 F s 6.557 -1 1 0 31 + 572 39 1 Au 2 6 0 0 2 F s 4.181 -1 1 0 32 + 573 39 1 Au 3 6 1 -1 1 F py 6.893 -1 1 0 33 + 574 39 1 Au 4 6 1 0 1 F pz 6.893 -1 1 0 34 + 575 39 1 Au 5 6 1 1 1 F px 6.893 -1 1 0 35 + 576 39 1 Au 6 5 2 -2 1 F dxy 6.237 -1 1 0 36 + 577 39 1 Au 7 5 2 -1 1 F dyz 6.237 -1 1 0 37 + 578 39 1 Au 8 5 2 0 1 F dz2 6.237 -1 1 0 38 + 579 39 1 Au 9 5 2 1 1 F dxz 6.237 -1 1 0 39 + 580 39 1 Au 10 5 2 2 1 F dx2-y2 6.237 -1 1 0 40 + 581 39 1 Au 11 5 2 -2 2 F dxy 2.353 -1 1 0 41 + 582 39 1 Au 12 5 2 -1 2 F dyz 2.353 -1 1 0 42 + 583 39 1 Au 13 5 2 0 2 F dz2 2.353 -1 1 0 43 + 584 39 1 Au 14 5 2 1 2 F dxz 2.353 -1 1 0 44 + 585 39 1 Au 15 5 2 2 2 F dx2-y2 2.353 -1 1 0 45 + 586 40 1 Au 1 6 0 0 1 F s 6.557 -1 1 0 46 + 587 40 1 Au 2 6 0 0 2 F s 4.181 -1 1 0 47 + 588 40 1 Au 3 6 1 -1 1 F py 6.893 -1 1 0 48 + 589 40 1 Au 4 6 1 0 1 F pz 6.893 -1 1 0 49 + 590 40 1 Au 5 6 1 1 1 F px 6.893 -1 1 0 50 + 591 40 1 Au 6 5 2 -2 1 F dxy 6.237 -1 1 0 51 + 592 40 1 Au 7 5 2 -1 1 F dyz 6.237 -1 1 0 52 + 593 40 1 Au 8 5 2 0 1 F dz2 6.237 -1 1 0 53 + 594 40 1 Au 9 5 2 1 1 F dxz 6.237 -1 1 0 54 + 595 40 1 Au 10 5 2 2 1 F dx2-y2 6.237 -1 1 0 55 + 596 40 1 Au 11 5 2 -2 2 F dxy 2.353 -1 1 0 56 + 597 40 1 Au 12 5 2 -1 2 F dyz 2.353 -1 1 0 57 + 598 40 1 Au 13 5 2 0 2 F dz2 2.353 -1 1 0 58 + 599 40 1 Au 14 5 2 1 2 F dxz 2.353 -1 1 0 59 + 600 40 1 Au 15 5 2 2 2 F dx2-y2 2.353 -1 1 0 60 + 601 41 1 Au 1 6 0 0 1 F s 6.557 0 2 0 1 + 602 41 1 Au 2 6 0 0 2 F s 4.181 0 2 0 2 + 603 41 1 Au 3 6 1 -1 1 F py 6.893 0 2 0 3 + 604 41 1 Au 4 6 1 0 1 F pz 6.893 0 2 0 4 + 605 41 1 Au 5 6 1 1 1 F px 6.893 0 2 0 5 + 606 41 1 Au 6 5 2 -2 1 F dxy 6.237 0 2 0 6 + 607 41 1 Au 7 5 2 -1 1 F dyz 6.237 0 2 0 7 + 608 41 1 Au 8 5 2 0 1 F dz2 6.237 0 2 0 8 + 609 41 1 Au 9 5 2 1 1 F dxz 6.237 0 2 0 9 + 610 41 1 Au 10 5 2 2 1 F dx2-y2 6.237 0 2 0 10 + 611 41 1 Au 11 5 2 -2 2 F dxy 2.353 0 2 0 11 + 612 41 1 Au 12 5 2 -1 2 F dyz 2.353 0 2 0 12 + 613 41 1 Au 13 5 2 0 2 F dz2 2.353 0 2 0 13 + 614 41 1 Au 14 5 2 1 2 F dxz 2.353 0 2 0 14 + 615 41 1 Au 15 5 2 2 2 F dx2-y2 2.353 0 2 0 15 + 616 42 1 Au 1 6 0 0 1 F s 6.557 0 2 0 16 + 617 42 1 Au 2 6 0 0 2 F s 4.181 0 2 0 17 + 618 42 1 Au 3 6 1 -1 1 F py 6.893 0 2 0 18 + 619 42 1 Au 4 6 1 0 1 F pz 6.893 0 2 0 19 + 620 42 1 Au 5 6 1 1 1 F px 6.893 0 2 0 20 + 621 42 1 Au 6 5 2 -2 1 F dxy 6.237 0 2 0 21 + 622 42 1 Au 7 5 2 -1 1 F dyz 6.237 0 2 0 22 + 623 42 1 Au 8 5 2 0 1 F dz2 6.237 0 2 0 23 + 624 42 1 Au 9 5 2 1 1 F dxz 6.237 0 2 0 24 + 625 42 1 Au 10 5 2 2 1 F dx2-y2 6.237 0 2 0 25 + 626 42 1 Au 11 5 2 -2 2 F dxy 2.353 0 2 0 26 + 627 42 1 Au 12 5 2 -1 2 F dyz 2.353 0 2 0 27 + 628 42 1 Au 13 5 2 0 2 F dz2 2.353 0 2 0 28 + 629 42 1 Au 14 5 2 1 2 F dxz 2.353 0 2 0 29 + 630 42 1 Au 15 5 2 2 2 F dx2-y2 2.353 0 2 0 30 + 631 43 1 Au 1 6 0 0 1 F s 6.557 0 2 0 31 + 632 43 1 Au 2 6 0 0 2 F s 4.181 0 2 0 32 + 633 43 1 Au 3 6 1 -1 1 F py 6.893 0 2 0 33 + 634 43 1 Au 4 6 1 0 1 F pz 6.893 0 2 0 34 + 635 43 1 Au 5 6 1 1 1 F px 6.893 0 2 0 35 + 636 43 1 Au 6 5 2 -2 1 F dxy 6.237 0 2 0 36 + 637 43 1 Au 7 5 2 -1 1 F dyz 6.237 0 2 0 37 + 638 43 1 Au 8 5 2 0 1 F dz2 6.237 0 2 0 38 + 639 43 1 Au 9 5 2 1 1 F dxz 6.237 0 2 0 39 + 640 43 1 Au 10 5 2 2 1 F dx2-y2 6.237 0 2 0 40 + 641 43 1 Au 11 5 2 -2 2 F dxy 2.353 0 2 0 41 + 642 43 1 Au 12 5 2 -1 2 F dyz 2.353 0 2 0 42 + 643 43 1 Au 13 5 2 0 2 F dz2 2.353 0 2 0 43 + 644 43 1 Au 14 5 2 1 2 F dxz 2.353 0 2 0 44 + 645 43 1 Au 15 5 2 2 2 F dx2-y2 2.353 0 2 0 45 + 646 44 1 Au 1 6 0 0 1 F s 6.557 0 2 0 46 + 647 44 1 Au 2 6 0 0 2 F s 4.181 0 2 0 47 + 648 44 1 Au 3 6 1 -1 1 F py 6.893 0 2 0 48 + 649 44 1 Au 4 6 1 0 1 F pz 6.893 0 2 0 49 + 650 44 1 Au 5 6 1 1 1 F px 6.893 0 2 0 50 + 651 44 1 Au 6 5 2 -2 1 F dxy 6.237 0 2 0 51 + 652 44 1 Au 7 5 2 -1 1 F dyz 6.237 0 2 0 52 + 653 44 1 Au 8 5 2 0 1 F dz2 6.237 0 2 0 53 + 654 44 1 Au 9 5 2 1 1 F dxz 6.237 0 2 0 54 + 655 44 1 Au 10 5 2 2 1 F dx2-y2 6.237 0 2 0 55 + 656 44 1 Au 11 5 2 -2 2 F dxy 2.353 0 2 0 56 + 657 44 1 Au 12 5 2 -1 2 F dyz 2.353 0 2 0 57 + 658 44 1 Au 13 5 2 0 2 F dz2 2.353 0 2 0 58 + 659 44 1 Au 14 5 2 1 2 F dxz 2.353 0 2 0 59 + 660 44 1 Au 15 5 2 2 2 F dx2-y2 2.353 0 2 0 60 + 661 45 1 Au 1 6 0 0 1 F s 6.557 1 2 0 1 + 662 45 1 Au 2 6 0 0 2 F s 4.181 1 2 0 2 + 663 45 1 Au 3 6 1 -1 1 F py 6.893 1 2 0 3 + 664 45 1 Au 4 6 1 0 1 F pz 6.893 1 2 0 4 + 665 45 1 Au 5 6 1 1 1 F px 6.893 1 2 0 5 + 666 45 1 Au 6 5 2 -2 1 F dxy 6.237 1 2 0 6 + 667 45 1 Au 7 5 2 -1 1 F dyz 6.237 1 2 0 7 + 668 45 1 Au 8 5 2 0 1 F dz2 6.237 1 2 0 8 + 669 45 1 Au 9 5 2 1 1 F dxz 6.237 1 2 0 9 + 670 45 1 Au 10 5 2 2 1 F dx2-y2 6.237 1 2 0 10 + 671 45 1 Au 11 5 2 -2 2 F dxy 2.353 1 2 0 11 + 672 45 1 Au 12 5 2 -1 2 F dyz 2.353 1 2 0 12 + 673 45 1 Au 13 5 2 0 2 F dz2 2.353 1 2 0 13 + 674 45 1 Au 14 5 2 1 2 F dxz 2.353 1 2 0 14 + 675 45 1 Au 15 5 2 2 2 F dx2-y2 2.353 1 2 0 15 + 676 46 1 Au 1 6 0 0 1 F s 6.557 1 2 0 16 + 677 46 1 Au 2 6 0 0 2 F s 4.181 1 2 0 17 + 678 46 1 Au 3 6 1 -1 1 F py 6.893 1 2 0 18 + 679 46 1 Au 4 6 1 0 1 F pz 6.893 1 2 0 19 + 680 46 1 Au 5 6 1 1 1 F px 6.893 1 2 0 20 + 681 46 1 Au 6 5 2 -2 1 F dxy 6.237 1 2 0 21 + 682 46 1 Au 7 5 2 -1 1 F dyz 6.237 1 2 0 22 + 683 46 1 Au 8 5 2 0 1 F dz2 6.237 1 2 0 23 + 684 46 1 Au 9 5 2 1 1 F dxz 6.237 1 2 0 24 + 685 46 1 Au 10 5 2 2 1 F dx2-y2 6.237 1 2 0 25 + 686 46 1 Au 11 5 2 -2 2 F dxy 2.353 1 2 0 26 + 687 46 1 Au 12 5 2 -1 2 F dyz 2.353 1 2 0 27 + 688 46 1 Au 13 5 2 0 2 F dz2 2.353 1 2 0 28 + 689 46 1 Au 14 5 2 1 2 F dxz 2.353 1 2 0 29 + 690 46 1 Au 15 5 2 2 2 F dx2-y2 2.353 1 2 0 30 + 691 47 1 Au 1 6 0 0 1 F s 6.557 1 2 0 31 + 692 47 1 Au 2 6 0 0 2 F s 4.181 1 2 0 32 + 693 47 1 Au 3 6 1 -1 1 F py 6.893 1 2 0 33 + 694 47 1 Au 4 6 1 0 1 F pz 6.893 1 2 0 34 + 695 47 1 Au 5 6 1 1 1 F px 6.893 1 2 0 35 + 696 47 1 Au 6 5 2 -2 1 F dxy 6.237 1 2 0 36 + 697 47 1 Au 7 5 2 -1 1 F dyz 6.237 1 2 0 37 + 698 47 1 Au 8 5 2 0 1 F dz2 6.237 1 2 0 38 + 699 47 1 Au 9 5 2 1 1 F dxz 6.237 1 2 0 39 + 700 47 1 Au 10 5 2 2 1 F dx2-y2 6.237 1 2 0 40 + 701 47 1 Au 11 5 2 -2 2 F dxy 2.353 1 2 0 41 + 702 47 1 Au 12 5 2 -1 2 F dyz 2.353 1 2 0 42 + 703 47 1 Au 13 5 2 0 2 F dz2 2.353 1 2 0 43 + 704 47 1 Au 14 5 2 1 2 F dxz 2.353 1 2 0 44 + 705 47 1 Au 15 5 2 2 2 F dx2-y2 2.353 1 2 0 45 + 706 48 1 Au 1 6 0 0 1 F s 6.557 1 2 0 46 + 707 48 1 Au 2 6 0 0 2 F s 4.181 1 2 0 47 + 708 48 1 Au 3 6 1 -1 1 F py 6.893 1 2 0 48 + 709 48 1 Au 4 6 1 0 1 F pz 6.893 1 2 0 49 + 710 48 1 Au 5 6 1 1 1 F px 6.893 1 2 0 50 + 711 48 1 Au 6 5 2 -2 1 F dxy 6.237 1 2 0 51 + 712 48 1 Au 7 5 2 -1 1 F dyz 6.237 1 2 0 52 + 713 48 1 Au 8 5 2 0 1 F dz2 6.237 1 2 0 53 + 714 48 1 Au 9 5 2 1 1 F dxz 6.237 1 2 0 54 + 715 48 1 Au 10 5 2 2 1 F dx2-y2 6.237 1 2 0 55 + 716 48 1 Au 11 5 2 -2 2 F dxy 2.353 1 2 0 56 + 717 48 1 Au 12 5 2 -1 2 F dyz 2.353 1 2 0 57 + 718 48 1 Au 13 5 2 0 2 F dz2 2.353 1 2 0 58 + 719 48 1 Au 14 5 2 1 2 F dxz 2.353 1 2 0 59 + 720 48 1 Au 15 5 2 2 2 F dx2-y2 2.353 1 2 0 60 + 721 49 1 Au 1 6 0 0 1 F s 6.557 2 2 0 1 + 722 49 1 Au 2 6 0 0 2 F s 4.181 2 2 0 2 + 723 49 1 Au 3 6 1 -1 1 F py 6.893 2 2 0 3 + 724 49 1 Au 4 6 1 0 1 F pz 6.893 2 2 0 4 + 725 49 1 Au 5 6 1 1 1 F px 6.893 2 2 0 5 + 726 49 1 Au 6 5 2 -2 1 F dxy 6.237 2 2 0 6 + 727 49 1 Au 7 5 2 -1 1 F dyz 6.237 2 2 0 7 + 728 49 1 Au 8 5 2 0 1 F dz2 6.237 2 2 0 8 + 729 49 1 Au 9 5 2 1 1 F dxz 6.237 2 2 0 9 + 730 49 1 Au 10 5 2 2 1 F dx2-y2 6.237 2 2 0 10 + 731 49 1 Au 11 5 2 -2 2 F dxy 2.353 2 2 0 11 + 732 49 1 Au 12 5 2 -1 2 F dyz 2.353 2 2 0 12 + 733 49 1 Au 13 5 2 0 2 F dz2 2.353 2 2 0 13 + 734 49 1 Au 14 5 2 1 2 F dxz 2.353 2 2 0 14 + 735 49 1 Au 15 5 2 2 2 F dx2-y2 2.353 2 2 0 15 + 736 50 1 Au 1 6 0 0 1 F s 6.557 2 2 0 16 + 737 50 1 Au 2 6 0 0 2 F s 4.181 2 2 0 17 + 738 50 1 Au 3 6 1 -1 1 F py 6.893 2 2 0 18 + 739 50 1 Au 4 6 1 0 1 F pz 6.893 2 2 0 19 + 740 50 1 Au 5 6 1 1 1 F px 6.893 2 2 0 20 + 741 50 1 Au 6 5 2 -2 1 F dxy 6.237 2 2 0 21 + 742 50 1 Au 7 5 2 -1 1 F dyz 6.237 2 2 0 22 + 743 50 1 Au 8 5 2 0 1 F dz2 6.237 2 2 0 23 + 744 50 1 Au 9 5 2 1 1 F dxz 6.237 2 2 0 24 + 745 50 1 Au 10 5 2 2 1 F dx2-y2 6.237 2 2 0 25 + 746 50 1 Au 11 5 2 -2 2 F dxy 2.353 2 2 0 26 + 747 50 1 Au 12 5 2 -1 2 F dyz 2.353 2 2 0 27 + 748 50 1 Au 13 5 2 0 2 F dz2 2.353 2 2 0 28 + 749 50 1 Au 14 5 2 1 2 F dxz 2.353 2 2 0 29 + 750 50 1 Au 15 5 2 2 2 F dx2-y2 2.353 2 2 0 30 + 751 51 1 Au 1 6 0 0 1 F s 6.557 2 2 0 31 + 752 51 1 Au 2 6 0 0 2 F s 4.181 2 2 0 32 + 753 51 1 Au 3 6 1 -1 1 F py 6.893 2 2 0 33 + 754 51 1 Au 4 6 1 0 1 F pz 6.893 2 2 0 34 + 755 51 1 Au 5 6 1 1 1 F px 6.893 2 2 0 35 + 756 51 1 Au 6 5 2 -2 1 F dxy 6.237 2 2 0 36 + 757 51 1 Au 7 5 2 -1 1 F dyz 6.237 2 2 0 37 + 758 51 1 Au 8 5 2 0 1 F dz2 6.237 2 2 0 38 + 759 51 1 Au 9 5 2 1 1 F dxz 6.237 2 2 0 39 + 760 51 1 Au 10 5 2 2 1 F dx2-y2 6.237 2 2 0 40 + 761 51 1 Au 11 5 2 -2 2 F dxy 2.353 2 2 0 41 + 762 51 1 Au 12 5 2 -1 2 F dyz 2.353 2 2 0 42 + 763 51 1 Au 13 5 2 0 2 F dz2 2.353 2 2 0 43 + 764 51 1 Au 14 5 2 1 2 F dxz 2.353 2 2 0 44 + 765 51 1 Au 15 5 2 2 2 F dx2-y2 2.353 2 2 0 45 + 766 52 1 Au 1 6 0 0 1 F s 6.557 2 2 0 46 + 767 52 1 Au 2 6 0 0 2 F s 4.181 2 2 0 47 + 768 52 1 Au 3 6 1 -1 1 F py 6.893 2 2 0 48 + 769 52 1 Au 4 6 1 0 1 F pz 6.893 2 2 0 49 + 770 52 1 Au 5 6 1 1 1 F px 6.893 2 2 0 50 + 771 52 1 Au 6 5 2 -2 1 F dxy 6.237 2 2 0 51 + 772 52 1 Au 7 5 2 -1 1 F dyz 6.237 2 2 0 52 + 773 52 1 Au 8 5 2 0 1 F dz2 6.237 2 2 0 53 + 774 52 1 Au 9 5 2 1 1 F dxz 6.237 2 2 0 54 + 775 52 1 Au 10 5 2 2 1 F dx2-y2 6.237 2 2 0 55 + 776 52 1 Au 11 5 2 -2 2 F dxy 2.353 2 2 0 56 + 777 52 1 Au 12 5 2 -1 2 F dyz 2.353 2 2 0 57 + 778 52 1 Au 13 5 2 0 2 F dz2 2.353 2 2 0 58 + 779 52 1 Au 14 5 2 1 2 F dxz 2.353 2 2 0 59 + 780 52 1 Au 15 5 2 2 2 F dx2-y2 2.353 2 2 0 60 + 781 53 1 Au 1 6 0 0 1 F s 6.557 -2 2 0 1 + 782 53 1 Au 2 6 0 0 2 F s 4.181 -2 2 0 2 + 783 53 1 Au 3 6 1 -1 1 F py 6.893 -2 2 0 3 + 784 53 1 Au 4 6 1 0 1 F pz 6.893 -2 2 0 4 + 785 53 1 Au 5 6 1 1 1 F px 6.893 -2 2 0 5 + 786 53 1 Au 6 5 2 -2 1 F dxy 6.237 -2 2 0 6 + 787 53 1 Au 7 5 2 -1 1 F dyz 6.237 -2 2 0 7 + 788 53 1 Au 8 5 2 0 1 F dz2 6.237 -2 2 0 8 + 789 53 1 Au 9 5 2 1 1 F dxz 6.237 -2 2 0 9 + 790 53 1 Au 10 5 2 2 1 F dx2-y2 6.237 -2 2 0 10 + 791 53 1 Au 11 5 2 -2 2 F dxy 2.353 -2 2 0 11 + 792 53 1 Au 12 5 2 -1 2 F dyz 2.353 -2 2 0 12 + 793 53 1 Au 13 5 2 0 2 F dz2 2.353 -2 2 0 13 + 794 53 1 Au 14 5 2 1 2 F dxz 2.353 -2 2 0 14 + 795 53 1 Au 15 5 2 2 2 F dx2-y2 2.353 -2 2 0 15 + 796 54 1 Au 1 6 0 0 1 F s 6.557 -2 2 0 16 + 797 54 1 Au 2 6 0 0 2 F s 4.181 -2 2 0 17 + 798 54 1 Au 3 6 1 -1 1 F py 6.893 -2 2 0 18 + 799 54 1 Au 4 6 1 0 1 F pz 6.893 -2 2 0 19 + 800 54 1 Au 5 6 1 1 1 F px 6.893 -2 2 0 20 + 801 54 1 Au 6 5 2 -2 1 F dxy 6.237 -2 2 0 21 + 802 54 1 Au 7 5 2 -1 1 F dyz 6.237 -2 2 0 22 + 803 54 1 Au 8 5 2 0 1 F dz2 6.237 -2 2 0 23 + 804 54 1 Au 9 5 2 1 1 F dxz 6.237 -2 2 0 24 + 805 54 1 Au 10 5 2 2 1 F dx2-y2 6.237 -2 2 0 25 + 806 54 1 Au 11 5 2 -2 2 F dxy 2.353 -2 2 0 26 + 807 54 1 Au 12 5 2 -1 2 F dyz 2.353 -2 2 0 27 + 808 54 1 Au 13 5 2 0 2 F dz2 2.353 -2 2 0 28 + 809 54 1 Au 14 5 2 1 2 F dxz 2.353 -2 2 0 29 + 810 54 1 Au 15 5 2 2 2 F dx2-y2 2.353 -2 2 0 30 + 811 55 1 Au 1 6 0 0 1 F s 6.557 -2 2 0 31 + 812 55 1 Au 2 6 0 0 2 F s 4.181 -2 2 0 32 + 813 55 1 Au 3 6 1 -1 1 F py 6.893 -2 2 0 33 + 814 55 1 Au 4 6 1 0 1 F pz 6.893 -2 2 0 34 + 815 55 1 Au 5 6 1 1 1 F px 6.893 -2 2 0 35 + 816 55 1 Au 6 5 2 -2 1 F dxy 6.237 -2 2 0 36 + 817 55 1 Au 7 5 2 -1 1 F dyz 6.237 -2 2 0 37 + 818 55 1 Au 8 5 2 0 1 F dz2 6.237 -2 2 0 38 + 819 55 1 Au 9 5 2 1 1 F dxz 6.237 -2 2 0 39 + 820 55 1 Au 10 5 2 2 1 F dx2-y2 6.237 -2 2 0 40 + 821 55 1 Au 11 5 2 -2 2 F dxy 2.353 -2 2 0 41 + 822 55 1 Au 12 5 2 -1 2 F dyz 2.353 -2 2 0 42 + 823 55 1 Au 13 5 2 0 2 F dz2 2.353 -2 2 0 43 + 824 55 1 Au 14 5 2 1 2 F dxz 2.353 -2 2 0 44 + 825 55 1 Au 15 5 2 2 2 F dx2-y2 2.353 -2 2 0 45 + 826 56 1 Au 1 6 0 0 1 F s 6.557 -2 2 0 46 + 827 56 1 Au 2 6 0 0 2 F s 4.181 -2 2 0 47 + 828 56 1 Au 3 6 1 -1 1 F py 6.893 -2 2 0 48 + 829 56 1 Au 4 6 1 0 1 F pz 6.893 -2 2 0 49 + 830 56 1 Au 5 6 1 1 1 F px 6.893 -2 2 0 50 + 831 56 1 Au 6 5 2 -2 1 F dxy 6.237 -2 2 0 51 + 832 56 1 Au 7 5 2 -1 1 F dyz 6.237 -2 2 0 52 + 833 56 1 Au 8 5 2 0 1 F dz2 6.237 -2 2 0 53 + 834 56 1 Au 9 5 2 1 1 F dxz 6.237 -2 2 0 54 + 835 56 1 Au 10 5 2 2 1 F dx2-y2 6.237 -2 2 0 55 + 836 56 1 Au 11 5 2 -2 2 F dxy 2.353 -2 2 0 56 + 837 56 1 Au 12 5 2 -1 2 F dyz 2.353 -2 2 0 57 + 838 56 1 Au 13 5 2 0 2 F dz2 2.353 -2 2 0 58 + 839 56 1 Au 14 5 2 1 2 F dxz 2.353 -2 2 0 59 + 840 56 1 Au 15 5 2 2 2 F dx2-y2 2.353 -2 2 0 60 + 841 57 1 Au 1 6 0 0 1 F s 6.557 -1 2 0 1 + 842 57 1 Au 2 6 0 0 2 F s 4.181 -1 2 0 2 + 843 57 1 Au 3 6 1 -1 1 F py 6.893 -1 2 0 3 + 844 57 1 Au 4 6 1 0 1 F pz 6.893 -1 2 0 4 + 845 57 1 Au 5 6 1 1 1 F px 6.893 -1 2 0 5 + 846 57 1 Au 6 5 2 -2 1 F dxy 6.237 -1 2 0 6 + 847 57 1 Au 7 5 2 -1 1 F dyz 6.237 -1 2 0 7 + 848 57 1 Au 8 5 2 0 1 F dz2 6.237 -1 2 0 8 + 849 57 1 Au 9 5 2 1 1 F dxz 6.237 -1 2 0 9 + 850 57 1 Au 10 5 2 2 1 F dx2-y2 6.237 -1 2 0 10 + 851 57 1 Au 11 5 2 -2 2 F dxy 2.353 -1 2 0 11 + 852 57 1 Au 12 5 2 -1 2 F dyz 2.353 -1 2 0 12 + 853 57 1 Au 13 5 2 0 2 F dz2 2.353 -1 2 0 13 + 854 57 1 Au 14 5 2 1 2 F dxz 2.353 -1 2 0 14 + 855 57 1 Au 15 5 2 2 2 F dx2-y2 2.353 -1 2 0 15 + 856 58 1 Au 1 6 0 0 1 F s 6.557 -1 2 0 16 + 857 58 1 Au 2 6 0 0 2 F s 4.181 -1 2 0 17 + 858 58 1 Au 3 6 1 -1 1 F py 6.893 -1 2 0 18 + 859 58 1 Au 4 6 1 0 1 F pz 6.893 -1 2 0 19 + 860 58 1 Au 5 6 1 1 1 F px 6.893 -1 2 0 20 + 861 58 1 Au 6 5 2 -2 1 F dxy 6.237 -1 2 0 21 + 862 58 1 Au 7 5 2 -1 1 F dyz 6.237 -1 2 0 22 + 863 58 1 Au 8 5 2 0 1 F dz2 6.237 -1 2 0 23 + 864 58 1 Au 9 5 2 1 1 F dxz 6.237 -1 2 0 24 + 865 58 1 Au 10 5 2 2 1 F dx2-y2 6.237 -1 2 0 25 + 866 58 1 Au 11 5 2 -2 2 F dxy 2.353 -1 2 0 26 + 867 58 1 Au 12 5 2 -1 2 F dyz 2.353 -1 2 0 27 + 868 58 1 Au 13 5 2 0 2 F dz2 2.353 -1 2 0 28 + 869 58 1 Au 14 5 2 1 2 F dxz 2.353 -1 2 0 29 + 870 58 1 Au 15 5 2 2 2 F dx2-y2 2.353 -1 2 0 30 + 871 59 1 Au 1 6 0 0 1 F s 6.557 -1 2 0 31 + 872 59 1 Au 2 6 0 0 2 F s 4.181 -1 2 0 32 + 873 59 1 Au 3 6 1 -1 1 F py 6.893 -1 2 0 33 + 874 59 1 Au 4 6 1 0 1 F pz 6.893 -1 2 0 34 + 875 59 1 Au 5 6 1 1 1 F px 6.893 -1 2 0 35 + 876 59 1 Au 6 5 2 -2 1 F dxy 6.237 -1 2 0 36 + 877 59 1 Au 7 5 2 -1 1 F dyz 6.237 -1 2 0 37 + 878 59 1 Au 8 5 2 0 1 F dz2 6.237 -1 2 0 38 + 879 59 1 Au 9 5 2 1 1 F dxz 6.237 -1 2 0 39 + 880 59 1 Au 10 5 2 2 1 F dx2-y2 6.237 -1 2 0 40 + 881 59 1 Au 11 5 2 -2 2 F dxy 2.353 -1 2 0 41 + 882 59 1 Au 12 5 2 -1 2 F dyz 2.353 -1 2 0 42 + 883 59 1 Au 13 5 2 0 2 F dz2 2.353 -1 2 0 43 + 884 59 1 Au 14 5 2 1 2 F dxz 2.353 -1 2 0 44 + 885 59 1 Au 15 5 2 2 2 F dx2-y2 2.353 -1 2 0 45 + 886 60 1 Au 1 6 0 0 1 F s 6.557 -1 2 0 46 + 887 60 1 Au 2 6 0 0 2 F s 4.181 -1 2 0 47 + 888 60 1 Au 3 6 1 -1 1 F py 6.893 -1 2 0 48 + 889 60 1 Au 4 6 1 0 1 F pz 6.893 -1 2 0 49 + 890 60 1 Au 5 6 1 1 1 F px 6.893 -1 2 0 50 + 891 60 1 Au 6 5 2 -2 1 F dxy 6.237 -1 2 0 51 + 892 60 1 Au 7 5 2 -1 1 F dyz 6.237 -1 2 0 52 + 893 60 1 Au 8 5 2 0 1 F dz2 6.237 -1 2 0 53 + 894 60 1 Au 9 5 2 1 1 F dxz 6.237 -1 2 0 54 + 895 60 1 Au 10 5 2 2 1 F dx2-y2 6.237 -1 2 0 55 + 896 60 1 Au 11 5 2 -2 2 F dxy 2.353 -1 2 0 56 + 897 60 1 Au 12 5 2 -1 2 F dyz 2.353 -1 2 0 57 + 898 60 1 Au 13 5 2 0 2 F dz2 2.353 -1 2 0 58 + 899 60 1 Au 14 5 2 1 2 F dxz 2.353 -1 2 0 59 + 900 60 1 Au 15 5 2 2 2 F dx2-y2 2.353 -1 2 0 60 + 901 61 1 Au 1 6 0 0 1 F s 6.557 0 -2 0 1 + 902 61 1 Au 2 6 0 0 2 F s 4.181 0 -2 0 2 + 903 61 1 Au 3 6 1 -1 1 F py 6.893 0 -2 0 3 + 904 61 1 Au 4 6 1 0 1 F pz 6.893 0 -2 0 4 + 905 61 1 Au 5 6 1 1 1 F px 6.893 0 -2 0 5 + 906 61 1 Au 6 5 2 -2 1 F dxy 6.237 0 -2 0 6 + 907 61 1 Au 7 5 2 -1 1 F dyz 6.237 0 -2 0 7 + 908 61 1 Au 8 5 2 0 1 F dz2 6.237 0 -2 0 8 + 909 61 1 Au 9 5 2 1 1 F dxz 6.237 0 -2 0 9 + 910 61 1 Au 10 5 2 2 1 F dx2-y2 6.237 0 -2 0 10 + 911 61 1 Au 11 5 2 -2 2 F dxy 2.353 0 -2 0 11 + 912 61 1 Au 12 5 2 -1 2 F dyz 2.353 0 -2 0 12 + 913 61 1 Au 13 5 2 0 2 F dz2 2.353 0 -2 0 13 + 914 61 1 Au 14 5 2 1 2 F dxz 2.353 0 -2 0 14 + 915 61 1 Au 15 5 2 2 2 F dx2-y2 2.353 0 -2 0 15 + 916 62 1 Au 1 6 0 0 1 F s 6.557 0 -2 0 16 + 917 62 1 Au 2 6 0 0 2 F s 4.181 0 -2 0 17 + 918 62 1 Au 3 6 1 -1 1 F py 6.893 0 -2 0 18 + 919 62 1 Au 4 6 1 0 1 F pz 6.893 0 -2 0 19 + 920 62 1 Au 5 6 1 1 1 F px 6.893 0 -2 0 20 + 921 62 1 Au 6 5 2 -2 1 F dxy 6.237 0 -2 0 21 + 922 62 1 Au 7 5 2 -1 1 F dyz 6.237 0 -2 0 22 + 923 62 1 Au 8 5 2 0 1 F dz2 6.237 0 -2 0 23 + 924 62 1 Au 9 5 2 1 1 F dxz 6.237 0 -2 0 24 + 925 62 1 Au 10 5 2 2 1 F dx2-y2 6.237 0 -2 0 25 + 926 62 1 Au 11 5 2 -2 2 F dxy 2.353 0 -2 0 26 + 927 62 1 Au 12 5 2 -1 2 F dyz 2.353 0 -2 0 27 + 928 62 1 Au 13 5 2 0 2 F dz2 2.353 0 -2 0 28 + 929 62 1 Au 14 5 2 1 2 F dxz 2.353 0 -2 0 29 + 930 62 1 Au 15 5 2 2 2 F dx2-y2 2.353 0 -2 0 30 + 931 63 1 Au 1 6 0 0 1 F s 6.557 0 -2 0 31 + 932 63 1 Au 2 6 0 0 2 F s 4.181 0 -2 0 32 + 933 63 1 Au 3 6 1 -1 1 F py 6.893 0 -2 0 33 + 934 63 1 Au 4 6 1 0 1 F pz 6.893 0 -2 0 34 + 935 63 1 Au 5 6 1 1 1 F px 6.893 0 -2 0 35 + 936 63 1 Au 6 5 2 -2 1 F dxy 6.237 0 -2 0 36 + 937 63 1 Au 7 5 2 -1 1 F dyz 6.237 0 -2 0 37 + 938 63 1 Au 8 5 2 0 1 F dz2 6.237 0 -2 0 38 + 939 63 1 Au 9 5 2 1 1 F dxz 6.237 0 -2 0 39 + 940 63 1 Au 10 5 2 2 1 F dx2-y2 6.237 0 -2 0 40 + 941 63 1 Au 11 5 2 -2 2 F dxy 2.353 0 -2 0 41 + 942 63 1 Au 12 5 2 -1 2 F dyz 2.353 0 -2 0 42 + 943 63 1 Au 13 5 2 0 2 F dz2 2.353 0 -2 0 43 + 944 63 1 Au 14 5 2 1 2 F dxz 2.353 0 -2 0 44 + 945 63 1 Au 15 5 2 2 2 F dx2-y2 2.353 0 -2 0 45 + 946 64 1 Au 1 6 0 0 1 F s 6.557 0 -2 0 46 + 947 64 1 Au 2 6 0 0 2 F s 4.181 0 -2 0 47 + 948 64 1 Au 3 6 1 -1 1 F py 6.893 0 -2 0 48 + 949 64 1 Au 4 6 1 0 1 F pz 6.893 0 -2 0 49 + 950 64 1 Au 5 6 1 1 1 F px 6.893 0 -2 0 50 + 951 64 1 Au 6 5 2 -2 1 F dxy 6.237 0 -2 0 51 + 952 64 1 Au 7 5 2 -1 1 F dyz 6.237 0 -2 0 52 + 953 64 1 Au 8 5 2 0 1 F dz2 6.237 0 -2 0 53 + 954 64 1 Au 9 5 2 1 1 F dxz 6.237 0 -2 0 54 + 955 64 1 Au 10 5 2 2 1 F dx2-y2 6.237 0 -2 0 55 + 956 64 1 Au 11 5 2 -2 2 F dxy 2.353 0 -2 0 56 + 957 64 1 Au 12 5 2 -1 2 F dyz 2.353 0 -2 0 57 + 958 64 1 Au 13 5 2 0 2 F dz2 2.353 0 -2 0 58 + 959 64 1 Au 14 5 2 1 2 F dxz 2.353 0 -2 0 59 + 960 64 1 Au 15 5 2 2 2 F dx2-y2 2.353 0 -2 0 60 + 961 65 1 Au 1 6 0 0 1 F s 6.557 1 -2 0 1 + 962 65 1 Au 2 6 0 0 2 F s 4.181 1 -2 0 2 + 963 65 1 Au 3 6 1 -1 1 F py 6.893 1 -2 0 3 + 964 65 1 Au 4 6 1 0 1 F pz 6.893 1 -2 0 4 + 965 65 1 Au 5 6 1 1 1 F px 6.893 1 -2 0 5 + 966 65 1 Au 6 5 2 -2 1 F dxy 6.237 1 -2 0 6 + 967 65 1 Au 7 5 2 -1 1 F dyz 6.237 1 -2 0 7 + 968 65 1 Au 8 5 2 0 1 F dz2 6.237 1 -2 0 8 + 969 65 1 Au 9 5 2 1 1 F dxz 6.237 1 -2 0 9 + 970 65 1 Au 10 5 2 2 1 F dx2-y2 6.237 1 -2 0 10 + 971 65 1 Au 11 5 2 -2 2 F dxy 2.353 1 -2 0 11 + 972 65 1 Au 12 5 2 -1 2 F dyz 2.353 1 -2 0 12 + 973 65 1 Au 13 5 2 0 2 F dz2 2.353 1 -2 0 13 + 974 65 1 Au 14 5 2 1 2 F dxz 2.353 1 -2 0 14 + 975 65 1 Au 15 5 2 2 2 F dx2-y2 2.353 1 -2 0 15 + 976 66 1 Au 1 6 0 0 1 F s 6.557 1 -2 0 16 + 977 66 1 Au 2 6 0 0 2 F s 4.181 1 -2 0 17 + 978 66 1 Au 3 6 1 -1 1 F py 6.893 1 -2 0 18 + 979 66 1 Au 4 6 1 0 1 F pz 6.893 1 -2 0 19 + 980 66 1 Au 5 6 1 1 1 F px 6.893 1 -2 0 20 + 981 66 1 Au 6 5 2 -2 1 F dxy 6.237 1 -2 0 21 + 982 66 1 Au 7 5 2 -1 1 F dyz 6.237 1 -2 0 22 + 983 66 1 Au 8 5 2 0 1 F dz2 6.237 1 -2 0 23 + 984 66 1 Au 9 5 2 1 1 F dxz 6.237 1 -2 0 24 + 985 66 1 Au 10 5 2 2 1 F dx2-y2 6.237 1 -2 0 25 + 986 66 1 Au 11 5 2 -2 2 F dxy 2.353 1 -2 0 26 + 987 66 1 Au 12 5 2 -1 2 F dyz 2.353 1 -2 0 27 + 988 66 1 Au 13 5 2 0 2 F dz2 2.353 1 -2 0 28 + 989 66 1 Au 14 5 2 1 2 F dxz 2.353 1 -2 0 29 + 990 66 1 Au 15 5 2 2 2 F dx2-y2 2.353 1 -2 0 30 + 991 67 1 Au 1 6 0 0 1 F s 6.557 1 -2 0 31 + 992 67 1 Au 2 6 0 0 2 F s 4.181 1 -2 0 32 + 993 67 1 Au 3 6 1 -1 1 F py 6.893 1 -2 0 33 + 994 67 1 Au 4 6 1 0 1 F pz 6.893 1 -2 0 34 + 995 67 1 Au 5 6 1 1 1 F px 6.893 1 -2 0 35 + 996 67 1 Au 6 5 2 -2 1 F dxy 6.237 1 -2 0 36 + 997 67 1 Au 7 5 2 -1 1 F dyz 6.237 1 -2 0 37 + 998 67 1 Au 8 5 2 0 1 F dz2 6.237 1 -2 0 38 + 999 67 1 Au 9 5 2 1 1 F dxz 6.237 1 -2 0 39 + 1000 67 1 Au 10 5 2 2 1 F dx2-y2 6.237 1 -2 0 40 + 1001 67 1 Au 11 5 2 -2 2 F dxy 2.353 1 -2 0 41 + 1002 67 1 Au 12 5 2 -1 2 F dyz 2.353 1 -2 0 42 + 1003 67 1 Au 13 5 2 0 2 F dz2 2.353 1 -2 0 43 + 1004 67 1 Au 14 5 2 1 2 F dxz 2.353 1 -2 0 44 + 1005 67 1 Au 15 5 2 2 2 F dx2-y2 2.353 1 -2 0 45 + 1006 68 1 Au 1 6 0 0 1 F s 6.557 1 -2 0 46 + 1007 68 1 Au 2 6 0 0 2 F s 4.181 1 -2 0 47 + 1008 68 1 Au 3 6 1 -1 1 F py 6.893 1 -2 0 48 + 1009 68 1 Au 4 6 1 0 1 F pz 6.893 1 -2 0 49 + 1010 68 1 Au 5 6 1 1 1 F px 6.893 1 -2 0 50 + 1011 68 1 Au 6 5 2 -2 1 F dxy 6.237 1 -2 0 51 + 1012 68 1 Au 7 5 2 -1 1 F dyz 6.237 1 -2 0 52 + 1013 68 1 Au 8 5 2 0 1 F dz2 6.237 1 -2 0 53 + 1014 68 1 Au 9 5 2 1 1 F dxz 6.237 1 -2 0 54 + 1015 68 1 Au 10 5 2 2 1 F dx2-y2 6.237 1 -2 0 55 + 1016 68 1 Au 11 5 2 -2 2 F dxy 2.353 1 -2 0 56 + 1017 68 1 Au 12 5 2 -1 2 F dyz 2.353 1 -2 0 57 + 1018 68 1 Au 13 5 2 0 2 F dz2 2.353 1 -2 0 58 + 1019 68 1 Au 14 5 2 1 2 F dxz 2.353 1 -2 0 59 + 1020 68 1 Au 15 5 2 2 2 F dx2-y2 2.353 1 -2 0 60 + 1021 69 1 Au 1 6 0 0 1 F s 6.557 2 -2 0 1 + 1022 69 1 Au 2 6 0 0 2 F s 4.181 2 -2 0 2 + 1023 69 1 Au 3 6 1 -1 1 F py 6.893 2 -2 0 3 + 1024 69 1 Au 4 6 1 0 1 F pz 6.893 2 -2 0 4 + 1025 69 1 Au 5 6 1 1 1 F px 6.893 2 -2 0 5 + 1026 69 1 Au 6 5 2 -2 1 F dxy 6.237 2 -2 0 6 + 1027 69 1 Au 7 5 2 -1 1 F dyz 6.237 2 -2 0 7 + 1028 69 1 Au 8 5 2 0 1 F dz2 6.237 2 -2 0 8 + 1029 69 1 Au 9 5 2 1 1 F dxz 6.237 2 -2 0 9 + 1030 69 1 Au 10 5 2 2 1 F dx2-y2 6.237 2 -2 0 10 + 1031 69 1 Au 11 5 2 -2 2 F dxy 2.353 2 -2 0 11 + 1032 69 1 Au 12 5 2 -1 2 F dyz 2.353 2 -2 0 12 + 1033 69 1 Au 13 5 2 0 2 F dz2 2.353 2 -2 0 13 + 1034 69 1 Au 14 5 2 1 2 F dxz 2.353 2 -2 0 14 + 1035 69 1 Au 15 5 2 2 2 F dx2-y2 2.353 2 -2 0 15 + 1036 70 1 Au 1 6 0 0 1 F s 6.557 2 -2 0 16 + 1037 70 1 Au 2 6 0 0 2 F s 4.181 2 -2 0 17 + 1038 70 1 Au 3 6 1 -1 1 F py 6.893 2 -2 0 18 + 1039 70 1 Au 4 6 1 0 1 F pz 6.893 2 -2 0 19 + 1040 70 1 Au 5 6 1 1 1 F px 6.893 2 -2 0 20 + 1041 70 1 Au 6 5 2 -2 1 F dxy 6.237 2 -2 0 21 + 1042 70 1 Au 7 5 2 -1 1 F dyz 6.237 2 -2 0 22 + 1043 70 1 Au 8 5 2 0 1 F dz2 6.237 2 -2 0 23 + 1044 70 1 Au 9 5 2 1 1 F dxz 6.237 2 -2 0 24 + 1045 70 1 Au 10 5 2 2 1 F dx2-y2 6.237 2 -2 0 25 + 1046 70 1 Au 11 5 2 -2 2 F dxy 2.353 2 -2 0 26 + 1047 70 1 Au 12 5 2 -1 2 F dyz 2.353 2 -2 0 27 + 1048 70 1 Au 13 5 2 0 2 F dz2 2.353 2 -2 0 28 + 1049 70 1 Au 14 5 2 1 2 F dxz 2.353 2 -2 0 29 + 1050 70 1 Au 15 5 2 2 2 F dx2-y2 2.353 2 -2 0 30 + 1051 71 1 Au 1 6 0 0 1 F s 6.557 2 -2 0 31 + 1052 71 1 Au 2 6 0 0 2 F s 4.181 2 -2 0 32 + 1053 71 1 Au 3 6 1 -1 1 F py 6.893 2 -2 0 33 + 1054 71 1 Au 4 6 1 0 1 F pz 6.893 2 -2 0 34 + 1055 71 1 Au 5 6 1 1 1 F px 6.893 2 -2 0 35 + 1056 71 1 Au 6 5 2 -2 1 F dxy 6.237 2 -2 0 36 + 1057 71 1 Au 7 5 2 -1 1 F dyz 6.237 2 -2 0 37 + 1058 71 1 Au 8 5 2 0 1 F dz2 6.237 2 -2 0 38 + 1059 71 1 Au 9 5 2 1 1 F dxz 6.237 2 -2 0 39 + 1060 71 1 Au 10 5 2 2 1 F dx2-y2 6.237 2 -2 0 40 + 1061 71 1 Au 11 5 2 -2 2 F dxy 2.353 2 -2 0 41 + 1062 71 1 Au 12 5 2 -1 2 F dyz 2.353 2 -2 0 42 + 1063 71 1 Au 13 5 2 0 2 F dz2 2.353 2 -2 0 43 + 1064 71 1 Au 14 5 2 1 2 F dxz 2.353 2 -2 0 44 + 1065 71 1 Au 15 5 2 2 2 F dx2-y2 2.353 2 -2 0 45 + 1066 72 1 Au 1 6 0 0 1 F s 6.557 2 -2 0 46 + 1067 72 1 Au 2 6 0 0 2 F s 4.181 2 -2 0 47 + 1068 72 1 Au 3 6 1 -1 1 F py 6.893 2 -2 0 48 + 1069 72 1 Au 4 6 1 0 1 F pz 6.893 2 -2 0 49 + 1070 72 1 Au 5 6 1 1 1 F px 6.893 2 -2 0 50 + 1071 72 1 Au 6 5 2 -2 1 F dxy 6.237 2 -2 0 51 + 1072 72 1 Au 7 5 2 -1 1 F dyz 6.237 2 -2 0 52 + 1073 72 1 Au 8 5 2 0 1 F dz2 6.237 2 -2 0 53 + 1074 72 1 Au 9 5 2 1 1 F dxz 6.237 2 -2 0 54 + 1075 72 1 Au 10 5 2 2 1 F dx2-y2 6.237 2 -2 0 55 + 1076 72 1 Au 11 5 2 -2 2 F dxy 2.353 2 -2 0 56 + 1077 72 1 Au 12 5 2 -1 2 F dyz 2.353 2 -2 0 57 + 1078 72 1 Au 13 5 2 0 2 F dz2 2.353 2 -2 0 58 + 1079 72 1 Au 14 5 2 1 2 F dxz 2.353 2 -2 0 59 + 1080 72 1 Au 15 5 2 2 2 F dx2-y2 2.353 2 -2 0 60 + 1081 73 1 Au 1 6 0 0 1 F s 6.557 -2 -2 0 1 + 1082 73 1 Au 2 6 0 0 2 F s 4.181 -2 -2 0 2 + 1083 73 1 Au 3 6 1 -1 1 F py 6.893 -2 -2 0 3 + 1084 73 1 Au 4 6 1 0 1 F pz 6.893 -2 -2 0 4 + 1085 73 1 Au 5 6 1 1 1 F px 6.893 -2 -2 0 5 + 1086 73 1 Au 6 5 2 -2 1 F dxy 6.237 -2 -2 0 6 + 1087 73 1 Au 7 5 2 -1 1 F dyz 6.237 -2 -2 0 7 + 1088 73 1 Au 8 5 2 0 1 F dz2 6.237 -2 -2 0 8 + 1089 73 1 Au 9 5 2 1 1 F dxz 6.237 -2 -2 0 9 + 1090 73 1 Au 10 5 2 2 1 F dx2-y2 6.237 -2 -2 0 10 + 1091 73 1 Au 11 5 2 -2 2 F dxy 2.353 -2 -2 0 11 + 1092 73 1 Au 12 5 2 -1 2 F dyz 2.353 -2 -2 0 12 + 1093 73 1 Au 13 5 2 0 2 F dz2 2.353 -2 -2 0 13 + 1094 73 1 Au 14 5 2 1 2 F dxz 2.353 -2 -2 0 14 + 1095 73 1 Au 15 5 2 2 2 F dx2-y2 2.353 -2 -2 0 15 + 1096 74 1 Au 1 6 0 0 1 F s 6.557 -2 -2 0 16 + 1097 74 1 Au 2 6 0 0 2 F s 4.181 -2 -2 0 17 + 1098 74 1 Au 3 6 1 -1 1 F py 6.893 -2 -2 0 18 + 1099 74 1 Au 4 6 1 0 1 F pz 6.893 -2 -2 0 19 + 1100 74 1 Au 5 6 1 1 1 F px 6.893 -2 -2 0 20 + 1101 74 1 Au 6 5 2 -2 1 F dxy 6.237 -2 -2 0 21 + 1102 74 1 Au 7 5 2 -1 1 F dyz 6.237 -2 -2 0 22 + 1103 74 1 Au 8 5 2 0 1 F dz2 6.237 -2 -2 0 23 + 1104 74 1 Au 9 5 2 1 1 F dxz 6.237 -2 -2 0 24 + 1105 74 1 Au 10 5 2 2 1 F dx2-y2 6.237 -2 -2 0 25 + 1106 74 1 Au 11 5 2 -2 2 F dxy 2.353 -2 -2 0 26 + 1107 74 1 Au 12 5 2 -1 2 F dyz 2.353 -2 -2 0 27 + 1108 74 1 Au 13 5 2 0 2 F dz2 2.353 -2 -2 0 28 + 1109 74 1 Au 14 5 2 1 2 F dxz 2.353 -2 -2 0 29 + 1110 74 1 Au 15 5 2 2 2 F dx2-y2 2.353 -2 -2 0 30 + 1111 75 1 Au 1 6 0 0 1 F s 6.557 -2 -2 0 31 + 1112 75 1 Au 2 6 0 0 2 F s 4.181 -2 -2 0 32 + 1113 75 1 Au 3 6 1 -1 1 F py 6.893 -2 -2 0 33 + 1114 75 1 Au 4 6 1 0 1 F pz 6.893 -2 -2 0 34 + 1115 75 1 Au 5 6 1 1 1 F px 6.893 -2 -2 0 35 + 1116 75 1 Au 6 5 2 -2 1 F dxy 6.237 -2 -2 0 36 + 1117 75 1 Au 7 5 2 -1 1 F dyz 6.237 -2 -2 0 37 + 1118 75 1 Au 8 5 2 0 1 F dz2 6.237 -2 -2 0 38 + 1119 75 1 Au 9 5 2 1 1 F dxz 6.237 -2 -2 0 39 + 1120 75 1 Au 10 5 2 2 1 F dx2-y2 6.237 -2 -2 0 40 + 1121 75 1 Au 11 5 2 -2 2 F dxy 2.353 -2 -2 0 41 + 1122 75 1 Au 12 5 2 -1 2 F dyz 2.353 -2 -2 0 42 + 1123 75 1 Au 13 5 2 0 2 F dz2 2.353 -2 -2 0 43 + 1124 75 1 Au 14 5 2 1 2 F dxz 2.353 -2 -2 0 44 + 1125 75 1 Au 15 5 2 2 2 F dx2-y2 2.353 -2 -2 0 45 + 1126 76 1 Au 1 6 0 0 1 F s 6.557 -2 -2 0 46 + 1127 76 1 Au 2 6 0 0 2 F s 4.181 -2 -2 0 47 + 1128 76 1 Au 3 6 1 -1 1 F py 6.893 -2 -2 0 48 + 1129 76 1 Au 4 6 1 0 1 F pz 6.893 -2 -2 0 49 + 1130 76 1 Au 5 6 1 1 1 F px 6.893 -2 -2 0 50 + 1131 76 1 Au 6 5 2 -2 1 F dxy 6.237 -2 -2 0 51 + 1132 76 1 Au 7 5 2 -1 1 F dyz 6.237 -2 -2 0 52 + 1133 76 1 Au 8 5 2 0 1 F dz2 6.237 -2 -2 0 53 + 1134 76 1 Au 9 5 2 1 1 F dxz 6.237 -2 -2 0 54 + 1135 76 1 Au 10 5 2 2 1 F dx2-y2 6.237 -2 -2 0 55 + 1136 76 1 Au 11 5 2 -2 2 F dxy 2.353 -2 -2 0 56 + 1137 76 1 Au 12 5 2 -1 2 F dyz 2.353 -2 -2 0 57 + 1138 76 1 Au 13 5 2 0 2 F dz2 2.353 -2 -2 0 58 + 1139 76 1 Au 14 5 2 1 2 F dxz 2.353 -2 -2 0 59 + 1140 76 1 Au 15 5 2 2 2 F dx2-y2 2.353 -2 -2 0 60 + 1141 77 1 Au 1 6 0 0 1 F s 6.557 -1 -2 0 1 + 1142 77 1 Au 2 6 0 0 2 F s 4.181 -1 -2 0 2 + 1143 77 1 Au 3 6 1 -1 1 F py 6.893 -1 -2 0 3 + 1144 77 1 Au 4 6 1 0 1 F pz 6.893 -1 -2 0 4 + 1145 77 1 Au 5 6 1 1 1 F px 6.893 -1 -2 0 5 + 1146 77 1 Au 6 5 2 -2 1 F dxy 6.237 -1 -2 0 6 + 1147 77 1 Au 7 5 2 -1 1 F dyz 6.237 -1 -2 0 7 + 1148 77 1 Au 8 5 2 0 1 F dz2 6.237 -1 -2 0 8 + 1149 77 1 Au 9 5 2 1 1 F dxz 6.237 -1 -2 0 9 + 1150 77 1 Au 10 5 2 2 1 F dx2-y2 6.237 -1 -2 0 10 + 1151 77 1 Au 11 5 2 -2 2 F dxy 2.353 -1 -2 0 11 + 1152 77 1 Au 12 5 2 -1 2 F dyz 2.353 -1 -2 0 12 + 1153 77 1 Au 13 5 2 0 2 F dz2 2.353 -1 -2 0 13 + 1154 77 1 Au 14 5 2 1 2 F dxz 2.353 -1 -2 0 14 + 1155 77 1 Au 15 5 2 2 2 F dx2-y2 2.353 -1 -2 0 15 + 1156 78 1 Au 1 6 0 0 1 F s 6.557 -1 -2 0 16 + 1157 78 1 Au 2 6 0 0 2 F s 4.181 -1 -2 0 17 + 1158 78 1 Au 3 6 1 -1 1 F py 6.893 -1 -2 0 18 + 1159 78 1 Au 4 6 1 0 1 F pz 6.893 -1 -2 0 19 + 1160 78 1 Au 5 6 1 1 1 F px 6.893 -1 -2 0 20 + 1161 78 1 Au 6 5 2 -2 1 F dxy 6.237 -1 -2 0 21 + 1162 78 1 Au 7 5 2 -1 1 F dyz 6.237 -1 -2 0 22 + 1163 78 1 Au 8 5 2 0 1 F dz2 6.237 -1 -2 0 23 + 1164 78 1 Au 9 5 2 1 1 F dxz 6.237 -1 -2 0 24 + 1165 78 1 Au 10 5 2 2 1 F dx2-y2 6.237 -1 -2 0 25 + 1166 78 1 Au 11 5 2 -2 2 F dxy 2.353 -1 -2 0 26 + 1167 78 1 Au 12 5 2 -1 2 F dyz 2.353 -1 -2 0 27 + 1168 78 1 Au 13 5 2 0 2 F dz2 2.353 -1 -2 0 28 + 1169 78 1 Au 14 5 2 1 2 F dxz 2.353 -1 -2 0 29 + 1170 78 1 Au 15 5 2 2 2 F dx2-y2 2.353 -1 -2 0 30 + 1171 79 1 Au 1 6 0 0 1 F s 6.557 -1 -2 0 31 + 1172 79 1 Au 2 6 0 0 2 F s 4.181 -1 -2 0 32 + 1173 79 1 Au 3 6 1 -1 1 F py 6.893 -1 -2 0 33 + 1174 79 1 Au 4 6 1 0 1 F pz 6.893 -1 -2 0 34 + 1175 79 1 Au 5 6 1 1 1 F px 6.893 -1 -2 0 35 + 1176 79 1 Au 6 5 2 -2 1 F dxy 6.237 -1 -2 0 36 + 1177 79 1 Au 7 5 2 -1 1 F dyz 6.237 -1 -2 0 37 + 1178 79 1 Au 8 5 2 0 1 F dz2 6.237 -1 -2 0 38 + 1179 79 1 Au 9 5 2 1 1 F dxz 6.237 -1 -2 0 39 + 1180 79 1 Au 10 5 2 2 1 F dx2-y2 6.237 -1 -2 0 40 + 1181 79 1 Au 11 5 2 -2 2 F dxy 2.353 -1 -2 0 41 + 1182 79 1 Au 12 5 2 -1 2 F dyz 2.353 -1 -2 0 42 + 1183 79 1 Au 13 5 2 0 2 F dz2 2.353 -1 -2 0 43 + 1184 79 1 Au 14 5 2 1 2 F dxz 2.353 -1 -2 0 44 + 1185 79 1 Au 15 5 2 2 2 F dx2-y2 2.353 -1 -2 0 45 + 1186 80 1 Au 1 6 0 0 1 F s 6.557 -1 -2 0 46 + 1187 80 1 Au 2 6 0 0 2 F s 4.181 -1 -2 0 47 + 1188 80 1 Au 3 6 1 -1 1 F py 6.893 -1 -2 0 48 + 1189 80 1 Au 4 6 1 0 1 F pz 6.893 -1 -2 0 49 + 1190 80 1 Au 5 6 1 1 1 F px 6.893 -1 -2 0 50 + 1191 80 1 Au 6 5 2 -2 1 F dxy 6.237 -1 -2 0 51 + 1192 80 1 Au 7 5 2 -1 1 F dyz 6.237 -1 -2 0 52 + 1193 80 1 Au 8 5 2 0 1 F dz2 6.237 -1 -2 0 53 + 1194 80 1 Au 9 5 2 1 1 F dxz 6.237 -1 -2 0 54 + 1195 80 1 Au 10 5 2 2 1 F dx2-y2 6.237 -1 -2 0 55 + 1196 80 1 Au 11 5 2 -2 2 F dxy 2.353 -1 -2 0 56 + 1197 80 1 Au 12 5 2 -1 2 F dyz 2.353 -1 -2 0 57 + 1198 80 1 Au 13 5 2 0 2 F dz2 2.353 -1 -2 0 58 + 1199 80 1 Au 14 5 2 1 2 F dxz 2.353 -1 -2 0 59 + 1200 80 1 Au 15 5 2 2 2 F dx2-y2 2.353 -1 -2 0 60 + 1201 81 1 Au 1 6 0 0 1 F s 6.557 0 -1 0 1 + 1202 81 1 Au 2 6 0 0 2 F s 4.181 0 -1 0 2 + 1203 81 1 Au 3 6 1 -1 1 F py 6.893 0 -1 0 3 + 1204 81 1 Au 4 6 1 0 1 F pz 6.893 0 -1 0 4 + 1205 81 1 Au 5 6 1 1 1 F px 6.893 0 -1 0 5 + 1206 81 1 Au 6 5 2 -2 1 F dxy 6.237 0 -1 0 6 + 1207 81 1 Au 7 5 2 -1 1 F dyz 6.237 0 -1 0 7 + 1208 81 1 Au 8 5 2 0 1 F dz2 6.237 0 -1 0 8 + 1209 81 1 Au 9 5 2 1 1 F dxz 6.237 0 -1 0 9 + 1210 81 1 Au 10 5 2 2 1 F dx2-y2 6.237 0 -1 0 10 + 1211 81 1 Au 11 5 2 -2 2 F dxy 2.353 0 -1 0 11 + 1212 81 1 Au 12 5 2 -1 2 F dyz 2.353 0 -1 0 12 + 1213 81 1 Au 13 5 2 0 2 F dz2 2.353 0 -1 0 13 + 1214 81 1 Au 14 5 2 1 2 F dxz 2.353 0 -1 0 14 + 1215 81 1 Au 15 5 2 2 2 F dx2-y2 2.353 0 -1 0 15 + 1216 82 1 Au 1 6 0 0 1 F s 6.557 0 -1 0 16 + 1217 82 1 Au 2 6 0 0 2 F s 4.181 0 -1 0 17 + 1218 82 1 Au 3 6 1 -1 1 F py 6.893 0 -1 0 18 + 1219 82 1 Au 4 6 1 0 1 F pz 6.893 0 -1 0 19 + 1220 82 1 Au 5 6 1 1 1 F px 6.893 0 -1 0 20 + 1221 82 1 Au 6 5 2 -2 1 F dxy 6.237 0 -1 0 21 + 1222 82 1 Au 7 5 2 -1 1 F dyz 6.237 0 -1 0 22 + 1223 82 1 Au 8 5 2 0 1 F dz2 6.237 0 -1 0 23 + 1224 82 1 Au 9 5 2 1 1 F dxz 6.237 0 -1 0 24 + 1225 82 1 Au 10 5 2 2 1 F dx2-y2 6.237 0 -1 0 25 + 1226 82 1 Au 11 5 2 -2 2 F dxy 2.353 0 -1 0 26 + 1227 82 1 Au 12 5 2 -1 2 F dyz 2.353 0 -1 0 27 + 1228 82 1 Au 13 5 2 0 2 F dz2 2.353 0 -1 0 28 + 1229 82 1 Au 14 5 2 1 2 F dxz 2.353 0 -1 0 29 + 1230 82 1 Au 15 5 2 2 2 F dx2-y2 2.353 0 -1 0 30 + 1231 83 1 Au 1 6 0 0 1 F s 6.557 0 -1 0 31 + 1232 83 1 Au 2 6 0 0 2 F s 4.181 0 -1 0 32 + 1233 83 1 Au 3 6 1 -1 1 F py 6.893 0 -1 0 33 + 1234 83 1 Au 4 6 1 0 1 F pz 6.893 0 -1 0 34 + 1235 83 1 Au 5 6 1 1 1 F px 6.893 0 -1 0 35 + 1236 83 1 Au 6 5 2 -2 1 F dxy 6.237 0 -1 0 36 + 1237 83 1 Au 7 5 2 -1 1 F dyz 6.237 0 -1 0 37 + 1238 83 1 Au 8 5 2 0 1 F dz2 6.237 0 -1 0 38 + 1239 83 1 Au 9 5 2 1 1 F dxz 6.237 0 -1 0 39 + 1240 83 1 Au 10 5 2 2 1 F dx2-y2 6.237 0 -1 0 40 + 1241 83 1 Au 11 5 2 -2 2 F dxy 2.353 0 -1 0 41 + 1242 83 1 Au 12 5 2 -1 2 F dyz 2.353 0 -1 0 42 + 1243 83 1 Au 13 5 2 0 2 F dz2 2.353 0 -1 0 43 + 1244 83 1 Au 14 5 2 1 2 F dxz 2.353 0 -1 0 44 + 1245 83 1 Au 15 5 2 2 2 F dx2-y2 2.353 0 -1 0 45 + 1246 84 1 Au 1 6 0 0 1 F s 6.557 0 -1 0 46 + 1247 84 1 Au 2 6 0 0 2 F s 4.181 0 -1 0 47 + 1248 84 1 Au 3 6 1 -1 1 F py 6.893 0 -1 0 48 + 1249 84 1 Au 4 6 1 0 1 F pz 6.893 0 -1 0 49 + 1250 84 1 Au 5 6 1 1 1 F px 6.893 0 -1 0 50 + 1251 84 1 Au 6 5 2 -2 1 F dxy 6.237 0 -1 0 51 + 1252 84 1 Au 7 5 2 -1 1 F dyz 6.237 0 -1 0 52 + 1253 84 1 Au 8 5 2 0 1 F dz2 6.237 0 -1 0 53 + 1254 84 1 Au 9 5 2 1 1 F dxz 6.237 0 -1 0 54 + 1255 84 1 Au 10 5 2 2 1 F dx2-y2 6.237 0 -1 0 55 + 1256 84 1 Au 11 5 2 -2 2 F dxy 2.353 0 -1 0 56 + 1257 84 1 Au 12 5 2 -1 2 F dyz 2.353 0 -1 0 57 + 1258 84 1 Au 13 5 2 0 2 F dz2 2.353 0 -1 0 58 + 1259 84 1 Au 14 5 2 1 2 F dxz 2.353 0 -1 0 59 + 1260 84 1 Au 15 5 2 2 2 F dx2-y2 2.353 0 -1 0 60 + 1261 85 1 Au 1 6 0 0 1 F s 6.557 1 -1 0 1 + 1262 85 1 Au 2 6 0 0 2 F s 4.181 1 -1 0 2 + 1263 85 1 Au 3 6 1 -1 1 F py 6.893 1 -1 0 3 + 1264 85 1 Au 4 6 1 0 1 F pz 6.893 1 -1 0 4 + 1265 85 1 Au 5 6 1 1 1 F px 6.893 1 -1 0 5 + 1266 85 1 Au 6 5 2 -2 1 F dxy 6.237 1 -1 0 6 + 1267 85 1 Au 7 5 2 -1 1 F dyz 6.237 1 -1 0 7 + 1268 85 1 Au 8 5 2 0 1 F dz2 6.237 1 -1 0 8 + 1269 85 1 Au 9 5 2 1 1 F dxz 6.237 1 -1 0 9 + 1270 85 1 Au 10 5 2 2 1 F dx2-y2 6.237 1 -1 0 10 + 1271 85 1 Au 11 5 2 -2 2 F dxy 2.353 1 -1 0 11 + 1272 85 1 Au 12 5 2 -1 2 F dyz 2.353 1 -1 0 12 + 1273 85 1 Au 13 5 2 0 2 F dz2 2.353 1 -1 0 13 + 1274 85 1 Au 14 5 2 1 2 F dxz 2.353 1 -1 0 14 + 1275 85 1 Au 15 5 2 2 2 F dx2-y2 2.353 1 -1 0 15 + 1276 86 1 Au 1 6 0 0 1 F s 6.557 1 -1 0 16 + 1277 86 1 Au 2 6 0 0 2 F s 4.181 1 -1 0 17 + 1278 86 1 Au 3 6 1 -1 1 F py 6.893 1 -1 0 18 + 1279 86 1 Au 4 6 1 0 1 F pz 6.893 1 -1 0 19 + 1280 86 1 Au 5 6 1 1 1 F px 6.893 1 -1 0 20 + 1281 86 1 Au 6 5 2 -2 1 F dxy 6.237 1 -1 0 21 + 1282 86 1 Au 7 5 2 -1 1 F dyz 6.237 1 -1 0 22 + 1283 86 1 Au 8 5 2 0 1 F dz2 6.237 1 -1 0 23 + 1284 86 1 Au 9 5 2 1 1 F dxz 6.237 1 -1 0 24 + 1285 86 1 Au 10 5 2 2 1 F dx2-y2 6.237 1 -1 0 25 + 1286 86 1 Au 11 5 2 -2 2 F dxy 2.353 1 -1 0 26 + 1287 86 1 Au 12 5 2 -1 2 F dyz 2.353 1 -1 0 27 + 1288 86 1 Au 13 5 2 0 2 F dz2 2.353 1 -1 0 28 + 1289 86 1 Au 14 5 2 1 2 F dxz 2.353 1 -1 0 29 + 1290 86 1 Au 15 5 2 2 2 F dx2-y2 2.353 1 -1 0 30 + 1291 87 1 Au 1 6 0 0 1 F s 6.557 1 -1 0 31 + 1292 87 1 Au 2 6 0 0 2 F s 4.181 1 -1 0 32 + 1293 87 1 Au 3 6 1 -1 1 F py 6.893 1 -1 0 33 + 1294 87 1 Au 4 6 1 0 1 F pz 6.893 1 -1 0 34 + 1295 87 1 Au 5 6 1 1 1 F px 6.893 1 -1 0 35 + 1296 87 1 Au 6 5 2 -2 1 F dxy 6.237 1 -1 0 36 + 1297 87 1 Au 7 5 2 -1 1 F dyz 6.237 1 -1 0 37 + 1298 87 1 Au 8 5 2 0 1 F dz2 6.237 1 -1 0 38 + 1299 87 1 Au 9 5 2 1 1 F dxz 6.237 1 -1 0 39 + 1300 87 1 Au 10 5 2 2 1 F dx2-y2 6.237 1 -1 0 40 + 1301 87 1 Au 11 5 2 -2 2 F dxy 2.353 1 -1 0 41 + 1302 87 1 Au 12 5 2 -1 2 F dyz 2.353 1 -1 0 42 + 1303 87 1 Au 13 5 2 0 2 F dz2 2.353 1 -1 0 43 + 1304 87 1 Au 14 5 2 1 2 F dxz 2.353 1 -1 0 44 + 1305 87 1 Au 15 5 2 2 2 F dx2-y2 2.353 1 -1 0 45 + 1306 88 1 Au 1 6 0 0 1 F s 6.557 1 -1 0 46 + 1307 88 1 Au 2 6 0 0 2 F s 4.181 1 -1 0 47 + 1308 88 1 Au 3 6 1 -1 1 F py 6.893 1 -1 0 48 + 1309 88 1 Au 4 6 1 0 1 F pz 6.893 1 -1 0 49 + 1310 88 1 Au 5 6 1 1 1 F px 6.893 1 -1 0 50 + 1311 88 1 Au 6 5 2 -2 1 F dxy 6.237 1 -1 0 51 + 1312 88 1 Au 7 5 2 -1 1 F dyz 6.237 1 -1 0 52 + 1313 88 1 Au 8 5 2 0 1 F dz2 6.237 1 -1 0 53 + 1314 88 1 Au 9 5 2 1 1 F dxz 6.237 1 -1 0 54 + 1315 88 1 Au 10 5 2 2 1 F dx2-y2 6.237 1 -1 0 55 + 1316 88 1 Au 11 5 2 -2 2 F dxy 2.353 1 -1 0 56 + 1317 88 1 Au 12 5 2 -1 2 F dyz 2.353 1 -1 0 57 + 1318 88 1 Au 13 5 2 0 2 F dz2 2.353 1 -1 0 58 + 1319 88 1 Au 14 5 2 1 2 F dxz 2.353 1 -1 0 59 + 1320 88 1 Au 15 5 2 2 2 F dx2-y2 2.353 1 -1 0 60 + 1321 89 1 Au 1 6 0 0 1 F s 6.557 2 -1 0 1 + 1322 89 1 Au 2 6 0 0 2 F s 4.181 2 -1 0 2 + 1323 89 1 Au 3 6 1 -1 1 F py 6.893 2 -1 0 3 + 1324 89 1 Au 4 6 1 0 1 F pz 6.893 2 -1 0 4 + 1325 89 1 Au 5 6 1 1 1 F px 6.893 2 -1 0 5 + 1326 89 1 Au 6 5 2 -2 1 F dxy 6.237 2 -1 0 6 + 1327 89 1 Au 7 5 2 -1 1 F dyz 6.237 2 -1 0 7 + 1328 89 1 Au 8 5 2 0 1 F dz2 6.237 2 -1 0 8 + 1329 89 1 Au 9 5 2 1 1 F dxz 6.237 2 -1 0 9 + 1330 89 1 Au 10 5 2 2 1 F dx2-y2 6.237 2 -1 0 10 + 1331 89 1 Au 11 5 2 -2 2 F dxy 2.353 2 -1 0 11 + 1332 89 1 Au 12 5 2 -1 2 F dyz 2.353 2 -1 0 12 + 1333 89 1 Au 13 5 2 0 2 F dz2 2.353 2 -1 0 13 + 1334 89 1 Au 14 5 2 1 2 F dxz 2.353 2 -1 0 14 + 1335 89 1 Au 15 5 2 2 2 F dx2-y2 2.353 2 -1 0 15 + 1336 90 1 Au 1 6 0 0 1 F s 6.557 2 -1 0 16 + 1337 90 1 Au 2 6 0 0 2 F s 4.181 2 -1 0 17 + 1338 90 1 Au 3 6 1 -1 1 F py 6.893 2 -1 0 18 + 1339 90 1 Au 4 6 1 0 1 F pz 6.893 2 -1 0 19 + 1340 90 1 Au 5 6 1 1 1 F px 6.893 2 -1 0 20 + 1341 90 1 Au 6 5 2 -2 1 F dxy 6.237 2 -1 0 21 + 1342 90 1 Au 7 5 2 -1 1 F dyz 6.237 2 -1 0 22 + 1343 90 1 Au 8 5 2 0 1 F dz2 6.237 2 -1 0 23 + 1344 90 1 Au 9 5 2 1 1 F dxz 6.237 2 -1 0 24 + 1345 90 1 Au 10 5 2 2 1 F dx2-y2 6.237 2 -1 0 25 + 1346 90 1 Au 11 5 2 -2 2 F dxy 2.353 2 -1 0 26 + 1347 90 1 Au 12 5 2 -1 2 F dyz 2.353 2 -1 0 27 + 1348 90 1 Au 13 5 2 0 2 F dz2 2.353 2 -1 0 28 + 1349 90 1 Au 14 5 2 1 2 F dxz 2.353 2 -1 0 29 + 1350 90 1 Au 15 5 2 2 2 F dx2-y2 2.353 2 -1 0 30 + 1351 91 1 Au 1 6 0 0 1 F s 6.557 2 -1 0 31 + 1352 91 1 Au 2 6 0 0 2 F s 4.181 2 -1 0 32 + 1353 91 1 Au 3 6 1 -1 1 F py 6.893 2 -1 0 33 + 1354 91 1 Au 4 6 1 0 1 F pz 6.893 2 -1 0 34 + 1355 91 1 Au 5 6 1 1 1 F px 6.893 2 -1 0 35 + 1356 91 1 Au 6 5 2 -2 1 F dxy 6.237 2 -1 0 36 + 1357 91 1 Au 7 5 2 -1 1 F dyz 6.237 2 -1 0 37 + 1358 91 1 Au 8 5 2 0 1 F dz2 6.237 2 -1 0 38 + 1359 91 1 Au 9 5 2 1 1 F dxz 6.237 2 -1 0 39 + 1360 91 1 Au 10 5 2 2 1 F dx2-y2 6.237 2 -1 0 40 + 1361 91 1 Au 11 5 2 -2 2 F dxy 2.353 2 -1 0 41 + 1362 91 1 Au 12 5 2 -1 2 F dyz 2.353 2 -1 0 42 + 1363 91 1 Au 13 5 2 0 2 F dz2 2.353 2 -1 0 43 + 1364 91 1 Au 14 5 2 1 2 F dxz 2.353 2 -1 0 44 + 1365 91 1 Au 15 5 2 2 2 F dx2-y2 2.353 2 -1 0 45 + 1366 92 1 Au 1 6 0 0 1 F s 6.557 2 -1 0 46 + 1367 92 1 Au 2 6 0 0 2 F s 4.181 2 -1 0 47 + 1368 92 1 Au 3 6 1 -1 1 F py 6.893 2 -1 0 48 + 1369 92 1 Au 4 6 1 0 1 F pz 6.893 2 -1 0 49 + 1370 92 1 Au 5 6 1 1 1 F px 6.893 2 -1 0 50 + 1371 92 1 Au 6 5 2 -2 1 F dxy 6.237 2 -1 0 51 + 1372 92 1 Au 7 5 2 -1 1 F dyz 6.237 2 -1 0 52 + 1373 92 1 Au 8 5 2 0 1 F dz2 6.237 2 -1 0 53 + 1374 92 1 Au 9 5 2 1 1 F dxz 6.237 2 -1 0 54 + 1375 92 1 Au 10 5 2 2 1 F dx2-y2 6.237 2 -1 0 55 + 1376 92 1 Au 11 5 2 -2 2 F dxy 2.353 2 -1 0 56 + 1377 92 1 Au 12 5 2 -1 2 F dyz 2.353 2 -1 0 57 + 1378 92 1 Au 13 5 2 0 2 F dz2 2.353 2 -1 0 58 + 1379 92 1 Au 14 5 2 1 2 F dxz 2.353 2 -1 0 59 + 1380 92 1 Au 15 5 2 2 2 F dx2-y2 2.353 2 -1 0 60 + 1381 93 1 Au 1 6 0 0 1 F s 6.557 -2 -1 0 1 + 1382 93 1 Au 2 6 0 0 2 F s 4.181 -2 -1 0 2 + 1383 93 1 Au 3 6 1 -1 1 F py 6.893 -2 -1 0 3 + 1384 93 1 Au 4 6 1 0 1 F pz 6.893 -2 -1 0 4 + 1385 93 1 Au 5 6 1 1 1 F px 6.893 -2 -1 0 5 + 1386 93 1 Au 6 5 2 -2 1 F dxy 6.237 -2 -1 0 6 + 1387 93 1 Au 7 5 2 -1 1 F dyz 6.237 -2 -1 0 7 + 1388 93 1 Au 8 5 2 0 1 F dz2 6.237 -2 -1 0 8 + 1389 93 1 Au 9 5 2 1 1 F dxz 6.237 -2 -1 0 9 + 1390 93 1 Au 10 5 2 2 1 F dx2-y2 6.237 -2 -1 0 10 + 1391 93 1 Au 11 5 2 -2 2 F dxy 2.353 -2 -1 0 11 + 1392 93 1 Au 12 5 2 -1 2 F dyz 2.353 -2 -1 0 12 + 1393 93 1 Au 13 5 2 0 2 F dz2 2.353 -2 -1 0 13 + 1394 93 1 Au 14 5 2 1 2 F dxz 2.353 -2 -1 0 14 + 1395 93 1 Au 15 5 2 2 2 F dx2-y2 2.353 -2 -1 0 15 + 1396 94 1 Au 1 6 0 0 1 F s 6.557 -2 -1 0 16 + 1397 94 1 Au 2 6 0 0 2 F s 4.181 -2 -1 0 17 + 1398 94 1 Au 3 6 1 -1 1 F py 6.893 -2 -1 0 18 + 1399 94 1 Au 4 6 1 0 1 F pz 6.893 -2 -1 0 19 + 1400 94 1 Au 5 6 1 1 1 F px 6.893 -2 -1 0 20 + 1401 94 1 Au 6 5 2 -2 1 F dxy 6.237 -2 -1 0 21 + 1402 94 1 Au 7 5 2 -1 1 F dyz 6.237 -2 -1 0 22 + 1403 94 1 Au 8 5 2 0 1 F dz2 6.237 -2 -1 0 23 + 1404 94 1 Au 9 5 2 1 1 F dxz 6.237 -2 -1 0 24 + 1405 94 1 Au 10 5 2 2 1 F dx2-y2 6.237 -2 -1 0 25 + 1406 94 1 Au 11 5 2 -2 2 F dxy 2.353 -2 -1 0 26 + 1407 94 1 Au 12 5 2 -1 2 F dyz 2.353 -2 -1 0 27 + 1408 94 1 Au 13 5 2 0 2 F dz2 2.353 -2 -1 0 28 + 1409 94 1 Au 14 5 2 1 2 F dxz 2.353 -2 -1 0 29 + 1410 94 1 Au 15 5 2 2 2 F dx2-y2 2.353 -2 -1 0 30 + 1411 95 1 Au 1 6 0 0 1 F s 6.557 -2 -1 0 31 + 1412 95 1 Au 2 6 0 0 2 F s 4.181 -2 -1 0 32 + 1413 95 1 Au 3 6 1 -1 1 F py 6.893 -2 -1 0 33 + 1414 95 1 Au 4 6 1 0 1 F pz 6.893 -2 -1 0 34 + 1415 95 1 Au 5 6 1 1 1 F px 6.893 -2 -1 0 35 + 1416 95 1 Au 6 5 2 -2 1 F dxy 6.237 -2 -1 0 36 + 1417 95 1 Au 7 5 2 -1 1 F dyz 6.237 -2 -1 0 37 + 1418 95 1 Au 8 5 2 0 1 F dz2 6.237 -2 -1 0 38 + 1419 95 1 Au 9 5 2 1 1 F dxz 6.237 -2 -1 0 39 + 1420 95 1 Au 10 5 2 2 1 F dx2-y2 6.237 -2 -1 0 40 + 1421 95 1 Au 11 5 2 -2 2 F dxy 2.353 -2 -1 0 41 + 1422 95 1 Au 12 5 2 -1 2 F dyz 2.353 -2 -1 0 42 + 1423 95 1 Au 13 5 2 0 2 F dz2 2.353 -2 -1 0 43 + 1424 95 1 Au 14 5 2 1 2 F dxz 2.353 -2 -1 0 44 + 1425 95 1 Au 15 5 2 2 2 F dx2-y2 2.353 -2 -1 0 45 + 1426 96 1 Au 1 6 0 0 1 F s 6.557 -2 -1 0 46 + 1427 96 1 Au 2 6 0 0 2 F s 4.181 -2 -1 0 47 + 1428 96 1 Au 3 6 1 -1 1 F py 6.893 -2 -1 0 48 + 1429 96 1 Au 4 6 1 0 1 F pz 6.893 -2 -1 0 49 + 1430 96 1 Au 5 6 1 1 1 F px 6.893 -2 -1 0 50 + 1431 96 1 Au 6 5 2 -2 1 F dxy 6.237 -2 -1 0 51 + 1432 96 1 Au 7 5 2 -1 1 F dyz 6.237 -2 -1 0 52 + 1433 96 1 Au 8 5 2 0 1 F dz2 6.237 -2 -1 0 53 + 1434 96 1 Au 9 5 2 1 1 F dxz 6.237 -2 -1 0 54 + 1435 96 1 Au 10 5 2 2 1 F dx2-y2 6.237 -2 -1 0 55 + 1436 96 1 Au 11 5 2 -2 2 F dxy 2.353 -2 -1 0 56 + 1437 96 1 Au 12 5 2 -1 2 F dyz 2.353 -2 -1 0 57 + 1438 96 1 Au 13 5 2 0 2 F dz2 2.353 -2 -1 0 58 + 1439 96 1 Au 14 5 2 1 2 F dxz 2.353 -2 -1 0 59 + 1440 96 1 Au 15 5 2 2 2 F dx2-y2 2.353 -2 -1 0 60 + 1441 97 1 Au 1 6 0 0 1 F s 6.557 -1 -1 0 1 + 1442 97 1 Au 2 6 0 0 2 F s 4.181 -1 -1 0 2 + 1443 97 1 Au 3 6 1 -1 1 F py 6.893 -1 -1 0 3 + 1444 97 1 Au 4 6 1 0 1 F pz 6.893 -1 -1 0 4 + 1445 97 1 Au 5 6 1 1 1 F px 6.893 -1 -1 0 5 + 1446 97 1 Au 6 5 2 -2 1 F dxy 6.237 -1 -1 0 6 + 1447 97 1 Au 7 5 2 -1 1 F dyz 6.237 -1 -1 0 7 + 1448 97 1 Au 8 5 2 0 1 F dz2 6.237 -1 -1 0 8 + 1449 97 1 Au 9 5 2 1 1 F dxz 6.237 -1 -1 0 9 + 1450 97 1 Au 10 5 2 2 1 F dx2-y2 6.237 -1 -1 0 10 + 1451 97 1 Au 11 5 2 -2 2 F dxy 2.353 -1 -1 0 11 + 1452 97 1 Au 12 5 2 -1 2 F dyz 2.353 -1 -1 0 12 + 1453 97 1 Au 13 5 2 0 2 F dz2 2.353 -1 -1 0 13 + 1454 97 1 Au 14 5 2 1 2 F dxz 2.353 -1 -1 0 14 + 1455 97 1 Au 15 5 2 2 2 F dx2-y2 2.353 -1 -1 0 15 + 1456 98 1 Au 1 6 0 0 1 F s 6.557 -1 -1 0 16 + 1457 98 1 Au 2 6 0 0 2 F s 4.181 -1 -1 0 17 + 1458 98 1 Au 3 6 1 -1 1 F py 6.893 -1 -1 0 18 + 1459 98 1 Au 4 6 1 0 1 F pz 6.893 -1 -1 0 19 + 1460 98 1 Au 5 6 1 1 1 F px 6.893 -1 -1 0 20 + 1461 98 1 Au 6 5 2 -2 1 F dxy 6.237 -1 -1 0 21 + 1462 98 1 Au 7 5 2 -1 1 F dyz 6.237 -1 -1 0 22 + 1463 98 1 Au 8 5 2 0 1 F dz2 6.237 -1 -1 0 23 + 1464 98 1 Au 9 5 2 1 1 F dxz 6.237 -1 -1 0 24 + 1465 98 1 Au 10 5 2 2 1 F dx2-y2 6.237 -1 -1 0 25 + 1466 98 1 Au 11 5 2 -2 2 F dxy 2.353 -1 -1 0 26 + 1467 98 1 Au 12 5 2 -1 2 F dyz 2.353 -1 -1 0 27 + 1468 98 1 Au 13 5 2 0 2 F dz2 2.353 -1 -1 0 28 + 1469 98 1 Au 14 5 2 1 2 F dxz 2.353 -1 -1 0 29 + 1470 98 1 Au 15 5 2 2 2 F dx2-y2 2.353 -1 -1 0 30 + 1471 99 1 Au 1 6 0 0 1 F s 6.557 -1 -1 0 31 + 1472 99 1 Au 2 6 0 0 2 F s 4.181 -1 -1 0 32 + 1473 99 1 Au 3 6 1 -1 1 F py 6.893 -1 -1 0 33 + 1474 99 1 Au 4 6 1 0 1 F pz 6.893 -1 -1 0 34 + 1475 99 1 Au 5 6 1 1 1 F px 6.893 -1 -1 0 35 + 1476 99 1 Au 6 5 2 -2 1 F dxy 6.237 -1 -1 0 36 + 1477 99 1 Au 7 5 2 -1 1 F dyz 6.237 -1 -1 0 37 + 1478 99 1 Au 8 5 2 0 1 F dz2 6.237 -1 -1 0 38 + 1479 99 1 Au 9 5 2 1 1 F dxz 6.237 -1 -1 0 39 + 1480 99 1 Au 10 5 2 2 1 F dx2-y2 6.237 -1 -1 0 40 + 1481 99 1 Au 11 5 2 -2 2 F dxy 2.353 -1 -1 0 41 + 1482 99 1 Au 12 5 2 -1 2 F dyz 2.353 -1 -1 0 42 + 1483 99 1 Au 13 5 2 0 2 F dz2 2.353 -1 -1 0 43 + 1484 99 1 Au 14 5 2 1 2 F dxz 2.353 -1 -1 0 44 + 1485 99 1 Au 15 5 2 2 2 F dx2-y2 2.353 -1 -1 0 45 + 1486 100 1 Au 1 6 0 0 1 F s 6.557 -1 -1 0 46 + 1487 100 1 Au 2 6 0 0 2 F s 4.181 -1 -1 0 47 + 1488 100 1 Au 3 6 1 -1 1 F py 6.893 -1 -1 0 48 + 1489 100 1 Au 4 6 1 0 1 F pz 6.893 -1 -1 0 49 + 1490 100 1 Au 5 6 1 1 1 F px 6.893 -1 -1 0 50 + 1491 100 1 Au 6 5 2 -2 1 F dxy 6.237 -1 -1 0 51 + 1492 100 1 Au 7 5 2 -1 1 F dyz 6.237 -1 -1 0 52 + 1493 100 1 Au 8 5 2 0 1 F dz2 6.237 -1 -1 0 53 + 1494 100 1 Au 9 5 2 1 1 F dxz 6.237 -1 -1 0 54 + 1495 100 1 Au 10 5 2 2 1 F dx2-y2 6.237 -1 -1 0 55 + 1496 100 1 Au 11 5 2 -2 2 F dxy 2.353 -1 -1 0 56 + 1497 100 1 Au 12 5 2 -1 2 F dyz 2.353 -1 -1 0 57 + 1498 100 1 Au 13 5 2 0 2 F dz2 2.353 -1 -1 0 58 + 1499 100 1 Au 14 5 2 1 2 F dxz 2.353 -1 -1 0 59 + 1500 100 1 Au 15 5 2 2 2 F dx2-y2 2.353 -1 -1 0 60 + 1501 101 1 Au 1 6 0 0 1 F s 6.557 0 0 1 1 + 1502 101 1 Au 2 6 0 0 2 F s 4.181 0 0 1 2 + 1503 101 1 Au 3 6 1 -1 1 F py 6.893 0 0 1 3 + 1504 101 1 Au 4 6 1 0 1 F pz 6.893 0 0 1 4 + 1505 101 1 Au 5 6 1 1 1 F px 6.893 0 0 1 5 + 1506 101 1 Au 6 5 2 -2 1 F dxy 6.237 0 0 1 6 + 1507 101 1 Au 7 5 2 -1 1 F dyz 6.237 0 0 1 7 + 1508 101 1 Au 8 5 2 0 1 F dz2 6.237 0 0 1 8 + 1509 101 1 Au 9 5 2 1 1 F dxz 6.237 0 0 1 9 + 1510 101 1 Au 10 5 2 2 1 F dx2-y2 6.237 0 0 1 10 + 1511 101 1 Au 11 5 2 -2 2 F dxy 2.353 0 0 1 11 + 1512 101 1 Au 12 5 2 -1 2 F dyz 2.353 0 0 1 12 + 1513 101 1 Au 13 5 2 0 2 F dz2 2.353 0 0 1 13 + 1514 101 1 Au 14 5 2 1 2 F dxz 2.353 0 0 1 14 + 1515 101 1 Au 15 5 2 2 2 F dx2-y2 2.353 0 0 1 15 + 1516 102 1 Au 1 6 0 0 1 F s 6.557 0 0 1 16 + 1517 102 1 Au 2 6 0 0 2 F s 4.181 0 0 1 17 + 1518 102 1 Au 3 6 1 -1 1 F py 6.893 0 0 1 18 + 1519 102 1 Au 4 6 1 0 1 F pz 6.893 0 0 1 19 + 1520 102 1 Au 5 6 1 1 1 F px 6.893 0 0 1 20 + 1521 102 1 Au 6 5 2 -2 1 F dxy 6.237 0 0 1 21 + 1522 102 1 Au 7 5 2 -1 1 F dyz 6.237 0 0 1 22 + 1523 102 1 Au 8 5 2 0 1 F dz2 6.237 0 0 1 23 + 1524 102 1 Au 9 5 2 1 1 F dxz 6.237 0 0 1 24 + 1525 102 1 Au 10 5 2 2 1 F dx2-y2 6.237 0 0 1 25 + 1526 102 1 Au 11 5 2 -2 2 F dxy 2.353 0 0 1 26 + 1527 102 1 Au 12 5 2 -1 2 F dyz 2.353 0 0 1 27 + 1528 102 1 Au 13 5 2 0 2 F dz2 2.353 0 0 1 28 + 1529 102 1 Au 14 5 2 1 2 F dxz 2.353 0 0 1 29 + 1530 102 1 Au 15 5 2 2 2 F dx2-y2 2.353 0 0 1 30 + 1531 103 1 Au 1 6 0 0 1 F s 6.557 0 0 1 31 + 1532 103 1 Au 2 6 0 0 2 F s 4.181 0 0 1 32 + 1533 103 1 Au 3 6 1 -1 1 F py 6.893 0 0 1 33 + 1534 103 1 Au 4 6 1 0 1 F pz 6.893 0 0 1 34 + 1535 103 1 Au 5 6 1 1 1 F px 6.893 0 0 1 35 + 1536 103 1 Au 6 5 2 -2 1 F dxy 6.237 0 0 1 36 + 1537 103 1 Au 7 5 2 -1 1 F dyz 6.237 0 0 1 37 + 1538 103 1 Au 8 5 2 0 1 F dz2 6.237 0 0 1 38 + 1539 103 1 Au 9 5 2 1 1 F dxz 6.237 0 0 1 39 + 1540 103 1 Au 10 5 2 2 1 F dx2-y2 6.237 0 0 1 40 + 1541 103 1 Au 11 5 2 -2 2 F dxy 2.353 0 0 1 41 + 1542 103 1 Au 12 5 2 -1 2 F dyz 2.353 0 0 1 42 + 1543 103 1 Au 13 5 2 0 2 F dz2 2.353 0 0 1 43 + 1544 103 1 Au 14 5 2 1 2 F dxz 2.353 0 0 1 44 + 1545 103 1 Au 15 5 2 2 2 F dx2-y2 2.353 0 0 1 45 + 1546 104 1 Au 1 6 0 0 1 F s 6.557 0 0 1 46 + 1547 104 1 Au 2 6 0 0 2 F s 4.181 0 0 1 47 + 1548 104 1 Au 3 6 1 -1 1 F py 6.893 0 0 1 48 + 1549 104 1 Au 4 6 1 0 1 F pz 6.893 0 0 1 49 + 1550 104 1 Au 5 6 1 1 1 F px 6.893 0 0 1 50 + 1551 104 1 Au 6 5 2 -2 1 F dxy 6.237 0 0 1 51 + 1552 104 1 Au 7 5 2 -1 1 F dyz 6.237 0 0 1 52 + 1553 104 1 Au 8 5 2 0 1 F dz2 6.237 0 0 1 53 + 1554 104 1 Au 9 5 2 1 1 F dxz 6.237 0 0 1 54 + 1555 104 1 Au 10 5 2 2 1 F dx2-y2 6.237 0 0 1 55 + 1556 104 1 Au 11 5 2 -2 2 F dxy 2.353 0 0 1 56 + 1557 104 1 Au 12 5 2 -1 2 F dyz 2.353 0 0 1 57 + 1558 104 1 Au 13 5 2 0 2 F dz2 2.353 0 0 1 58 + 1559 104 1 Au 14 5 2 1 2 F dxz 2.353 0 0 1 59 + 1560 104 1 Au 15 5 2 2 2 F dx2-y2 2.353 0 0 1 60 + 1561 105 1 Au 1 6 0 0 1 F s 6.557 1 0 1 1 + 1562 105 1 Au 2 6 0 0 2 F s 4.181 1 0 1 2 + 1563 105 1 Au 3 6 1 -1 1 F py 6.893 1 0 1 3 + 1564 105 1 Au 4 6 1 0 1 F pz 6.893 1 0 1 4 + 1565 105 1 Au 5 6 1 1 1 F px 6.893 1 0 1 5 + 1566 105 1 Au 6 5 2 -2 1 F dxy 6.237 1 0 1 6 + 1567 105 1 Au 7 5 2 -1 1 F dyz 6.237 1 0 1 7 + 1568 105 1 Au 8 5 2 0 1 F dz2 6.237 1 0 1 8 + 1569 105 1 Au 9 5 2 1 1 F dxz 6.237 1 0 1 9 + 1570 105 1 Au 10 5 2 2 1 F dx2-y2 6.237 1 0 1 10 + 1571 105 1 Au 11 5 2 -2 2 F dxy 2.353 1 0 1 11 + 1572 105 1 Au 12 5 2 -1 2 F dyz 2.353 1 0 1 12 + 1573 105 1 Au 13 5 2 0 2 F dz2 2.353 1 0 1 13 + 1574 105 1 Au 14 5 2 1 2 F dxz 2.353 1 0 1 14 + 1575 105 1 Au 15 5 2 2 2 F dx2-y2 2.353 1 0 1 15 + 1576 106 1 Au 1 6 0 0 1 F s 6.557 1 0 1 16 + 1577 106 1 Au 2 6 0 0 2 F s 4.181 1 0 1 17 + 1578 106 1 Au 3 6 1 -1 1 F py 6.893 1 0 1 18 + 1579 106 1 Au 4 6 1 0 1 F pz 6.893 1 0 1 19 + 1580 106 1 Au 5 6 1 1 1 F px 6.893 1 0 1 20 + 1581 106 1 Au 6 5 2 -2 1 F dxy 6.237 1 0 1 21 + 1582 106 1 Au 7 5 2 -1 1 F dyz 6.237 1 0 1 22 + 1583 106 1 Au 8 5 2 0 1 F dz2 6.237 1 0 1 23 + 1584 106 1 Au 9 5 2 1 1 F dxz 6.237 1 0 1 24 + 1585 106 1 Au 10 5 2 2 1 F dx2-y2 6.237 1 0 1 25 + 1586 106 1 Au 11 5 2 -2 2 F dxy 2.353 1 0 1 26 + 1587 106 1 Au 12 5 2 -1 2 F dyz 2.353 1 0 1 27 + 1588 106 1 Au 13 5 2 0 2 F dz2 2.353 1 0 1 28 + 1589 106 1 Au 14 5 2 1 2 F dxz 2.353 1 0 1 29 + 1590 106 1 Au 15 5 2 2 2 F dx2-y2 2.353 1 0 1 30 + 1591 107 1 Au 1 6 0 0 1 F s 6.557 1 0 1 31 + 1592 107 1 Au 2 6 0 0 2 F s 4.181 1 0 1 32 + 1593 107 1 Au 3 6 1 -1 1 F py 6.893 1 0 1 33 + 1594 107 1 Au 4 6 1 0 1 F pz 6.893 1 0 1 34 + 1595 107 1 Au 5 6 1 1 1 F px 6.893 1 0 1 35 + 1596 107 1 Au 6 5 2 -2 1 F dxy 6.237 1 0 1 36 + 1597 107 1 Au 7 5 2 -1 1 F dyz 6.237 1 0 1 37 + 1598 107 1 Au 8 5 2 0 1 F dz2 6.237 1 0 1 38 + 1599 107 1 Au 9 5 2 1 1 F dxz 6.237 1 0 1 39 + 1600 107 1 Au 10 5 2 2 1 F dx2-y2 6.237 1 0 1 40 + 1601 107 1 Au 11 5 2 -2 2 F dxy 2.353 1 0 1 41 + 1602 107 1 Au 12 5 2 -1 2 F dyz 2.353 1 0 1 42 + 1603 107 1 Au 13 5 2 0 2 F dz2 2.353 1 0 1 43 + 1604 107 1 Au 14 5 2 1 2 F dxz 2.353 1 0 1 44 + 1605 107 1 Au 15 5 2 2 2 F dx2-y2 2.353 1 0 1 45 + 1606 108 1 Au 1 6 0 0 1 F s 6.557 1 0 1 46 + 1607 108 1 Au 2 6 0 0 2 F s 4.181 1 0 1 47 + 1608 108 1 Au 3 6 1 -1 1 F py 6.893 1 0 1 48 + 1609 108 1 Au 4 6 1 0 1 F pz 6.893 1 0 1 49 + 1610 108 1 Au 5 6 1 1 1 F px 6.893 1 0 1 50 + 1611 108 1 Au 6 5 2 -2 1 F dxy 6.237 1 0 1 51 + 1612 108 1 Au 7 5 2 -1 1 F dyz 6.237 1 0 1 52 + 1613 108 1 Au 8 5 2 0 1 F dz2 6.237 1 0 1 53 + 1614 108 1 Au 9 5 2 1 1 F dxz 6.237 1 0 1 54 + 1615 108 1 Au 10 5 2 2 1 F dx2-y2 6.237 1 0 1 55 + 1616 108 1 Au 11 5 2 -2 2 F dxy 2.353 1 0 1 56 + 1617 108 1 Au 12 5 2 -1 2 F dyz 2.353 1 0 1 57 + 1618 108 1 Au 13 5 2 0 2 F dz2 2.353 1 0 1 58 + 1619 108 1 Au 14 5 2 1 2 F dxz 2.353 1 0 1 59 + 1620 108 1 Au 15 5 2 2 2 F dx2-y2 2.353 1 0 1 60 + 1621 109 1 Au 1 6 0 0 1 F s 6.557 2 0 1 1 + 1622 109 1 Au 2 6 0 0 2 F s 4.181 2 0 1 2 + 1623 109 1 Au 3 6 1 -1 1 F py 6.893 2 0 1 3 + 1624 109 1 Au 4 6 1 0 1 F pz 6.893 2 0 1 4 + 1625 109 1 Au 5 6 1 1 1 F px 6.893 2 0 1 5 + 1626 109 1 Au 6 5 2 -2 1 F dxy 6.237 2 0 1 6 + 1627 109 1 Au 7 5 2 -1 1 F dyz 6.237 2 0 1 7 + 1628 109 1 Au 8 5 2 0 1 F dz2 6.237 2 0 1 8 + 1629 109 1 Au 9 5 2 1 1 F dxz 6.237 2 0 1 9 + 1630 109 1 Au 10 5 2 2 1 F dx2-y2 6.237 2 0 1 10 + 1631 109 1 Au 11 5 2 -2 2 F dxy 2.353 2 0 1 11 + 1632 109 1 Au 12 5 2 -1 2 F dyz 2.353 2 0 1 12 + 1633 109 1 Au 13 5 2 0 2 F dz2 2.353 2 0 1 13 + 1634 109 1 Au 14 5 2 1 2 F dxz 2.353 2 0 1 14 + 1635 109 1 Au 15 5 2 2 2 F dx2-y2 2.353 2 0 1 15 + 1636 110 1 Au 1 6 0 0 1 F s 6.557 2 0 1 16 + 1637 110 1 Au 2 6 0 0 2 F s 4.181 2 0 1 17 + 1638 110 1 Au 3 6 1 -1 1 F py 6.893 2 0 1 18 + 1639 110 1 Au 4 6 1 0 1 F pz 6.893 2 0 1 19 + 1640 110 1 Au 5 6 1 1 1 F px 6.893 2 0 1 20 + 1641 110 1 Au 6 5 2 -2 1 F dxy 6.237 2 0 1 21 + 1642 110 1 Au 7 5 2 -1 1 F dyz 6.237 2 0 1 22 + 1643 110 1 Au 8 5 2 0 1 F dz2 6.237 2 0 1 23 + 1644 110 1 Au 9 5 2 1 1 F dxz 6.237 2 0 1 24 + 1645 110 1 Au 10 5 2 2 1 F dx2-y2 6.237 2 0 1 25 + 1646 110 1 Au 11 5 2 -2 2 F dxy 2.353 2 0 1 26 + 1647 110 1 Au 12 5 2 -1 2 F dyz 2.353 2 0 1 27 + 1648 110 1 Au 13 5 2 0 2 F dz2 2.353 2 0 1 28 + 1649 110 1 Au 14 5 2 1 2 F dxz 2.353 2 0 1 29 + 1650 110 1 Au 15 5 2 2 2 F dx2-y2 2.353 2 0 1 30 + 1651 111 1 Au 1 6 0 0 1 F s 6.557 2 0 1 31 + 1652 111 1 Au 2 6 0 0 2 F s 4.181 2 0 1 32 + 1653 111 1 Au 3 6 1 -1 1 F py 6.893 2 0 1 33 + 1654 111 1 Au 4 6 1 0 1 F pz 6.893 2 0 1 34 + 1655 111 1 Au 5 6 1 1 1 F px 6.893 2 0 1 35 + 1656 111 1 Au 6 5 2 -2 1 F dxy 6.237 2 0 1 36 + 1657 111 1 Au 7 5 2 -1 1 F dyz 6.237 2 0 1 37 + 1658 111 1 Au 8 5 2 0 1 F dz2 6.237 2 0 1 38 + 1659 111 1 Au 9 5 2 1 1 F dxz 6.237 2 0 1 39 + 1660 111 1 Au 10 5 2 2 1 F dx2-y2 6.237 2 0 1 40 + 1661 111 1 Au 11 5 2 -2 2 F dxy 2.353 2 0 1 41 + 1662 111 1 Au 12 5 2 -1 2 F dyz 2.353 2 0 1 42 + 1663 111 1 Au 13 5 2 0 2 F dz2 2.353 2 0 1 43 + 1664 111 1 Au 14 5 2 1 2 F dxz 2.353 2 0 1 44 + 1665 111 1 Au 15 5 2 2 2 F dx2-y2 2.353 2 0 1 45 + 1666 112 1 Au 1 6 0 0 1 F s 6.557 2 0 1 46 + 1667 112 1 Au 2 6 0 0 2 F s 4.181 2 0 1 47 + 1668 112 1 Au 3 6 1 -1 1 F py 6.893 2 0 1 48 + 1669 112 1 Au 4 6 1 0 1 F pz 6.893 2 0 1 49 + 1670 112 1 Au 5 6 1 1 1 F px 6.893 2 0 1 50 + 1671 112 1 Au 6 5 2 -2 1 F dxy 6.237 2 0 1 51 + 1672 112 1 Au 7 5 2 -1 1 F dyz 6.237 2 0 1 52 + 1673 112 1 Au 8 5 2 0 1 F dz2 6.237 2 0 1 53 + 1674 112 1 Au 9 5 2 1 1 F dxz 6.237 2 0 1 54 + 1675 112 1 Au 10 5 2 2 1 F dx2-y2 6.237 2 0 1 55 + 1676 112 1 Au 11 5 2 -2 2 F dxy 2.353 2 0 1 56 + 1677 112 1 Au 12 5 2 -1 2 F dyz 2.353 2 0 1 57 + 1678 112 1 Au 13 5 2 0 2 F dz2 2.353 2 0 1 58 + 1679 112 1 Au 14 5 2 1 2 F dxz 2.353 2 0 1 59 + 1680 112 1 Au 15 5 2 2 2 F dx2-y2 2.353 2 0 1 60 + 1681 113 1 Au 1 6 0 0 1 F s 6.557 -2 0 1 1 + 1682 113 1 Au 2 6 0 0 2 F s 4.181 -2 0 1 2 + 1683 113 1 Au 3 6 1 -1 1 F py 6.893 -2 0 1 3 + 1684 113 1 Au 4 6 1 0 1 F pz 6.893 -2 0 1 4 + 1685 113 1 Au 5 6 1 1 1 F px 6.893 -2 0 1 5 + 1686 113 1 Au 6 5 2 -2 1 F dxy 6.237 -2 0 1 6 + 1687 113 1 Au 7 5 2 -1 1 F dyz 6.237 -2 0 1 7 + 1688 113 1 Au 8 5 2 0 1 F dz2 6.237 -2 0 1 8 + 1689 113 1 Au 9 5 2 1 1 F dxz 6.237 -2 0 1 9 + 1690 113 1 Au 10 5 2 2 1 F dx2-y2 6.237 -2 0 1 10 + 1691 113 1 Au 11 5 2 -2 2 F dxy 2.353 -2 0 1 11 + 1692 113 1 Au 12 5 2 -1 2 F dyz 2.353 -2 0 1 12 + 1693 113 1 Au 13 5 2 0 2 F dz2 2.353 -2 0 1 13 + 1694 113 1 Au 14 5 2 1 2 F dxz 2.353 -2 0 1 14 + 1695 113 1 Au 15 5 2 2 2 F dx2-y2 2.353 -2 0 1 15 + 1696 114 1 Au 1 6 0 0 1 F s 6.557 -2 0 1 16 + 1697 114 1 Au 2 6 0 0 2 F s 4.181 -2 0 1 17 + 1698 114 1 Au 3 6 1 -1 1 F py 6.893 -2 0 1 18 + 1699 114 1 Au 4 6 1 0 1 F pz 6.893 -2 0 1 19 + 1700 114 1 Au 5 6 1 1 1 F px 6.893 -2 0 1 20 + 1701 114 1 Au 6 5 2 -2 1 F dxy 6.237 -2 0 1 21 + 1702 114 1 Au 7 5 2 -1 1 F dyz 6.237 -2 0 1 22 + 1703 114 1 Au 8 5 2 0 1 F dz2 6.237 -2 0 1 23 + 1704 114 1 Au 9 5 2 1 1 F dxz 6.237 -2 0 1 24 + 1705 114 1 Au 10 5 2 2 1 F dx2-y2 6.237 -2 0 1 25 + 1706 114 1 Au 11 5 2 -2 2 F dxy 2.353 -2 0 1 26 + 1707 114 1 Au 12 5 2 -1 2 F dyz 2.353 -2 0 1 27 + 1708 114 1 Au 13 5 2 0 2 F dz2 2.353 -2 0 1 28 + 1709 114 1 Au 14 5 2 1 2 F dxz 2.353 -2 0 1 29 + 1710 114 1 Au 15 5 2 2 2 F dx2-y2 2.353 -2 0 1 30 + 1711 115 1 Au 1 6 0 0 1 F s 6.557 -2 0 1 31 + 1712 115 1 Au 2 6 0 0 2 F s 4.181 -2 0 1 32 + 1713 115 1 Au 3 6 1 -1 1 F py 6.893 -2 0 1 33 + 1714 115 1 Au 4 6 1 0 1 F pz 6.893 -2 0 1 34 + 1715 115 1 Au 5 6 1 1 1 F px 6.893 -2 0 1 35 + 1716 115 1 Au 6 5 2 -2 1 F dxy 6.237 -2 0 1 36 + 1717 115 1 Au 7 5 2 -1 1 F dyz 6.237 -2 0 1 37 + 1718 115 1 Au 8 5 2 0 1 F dz2 6.237 -2 0 1 38 + 1719 115 1 Au 9 5 2 1 1 F dxz 6.237 -2 0 1 39 + 1720 115 1 Au 10 5 2 2 1 F dx2-y2 6.237 -2 0 1 40 + 1721 115 1 Au 11 5 2 -2 2 F dxy 2.353 -2 0 1 41 + 1722 115 1 Au 12 5 2 -1 2 F dyz 2.353 -2 0 1 42 + 1723 115 1 Au 13 5 2 0 2 F dz2 2.353 -2 0 1 43 + 1724 115 1 Au 14 5 2 1 2 F dxz 2.353 -2 0 1 44 + 1725 115 1 Au 15 5 2 2 2 F dx2-y2 2.353 -2 0 1 45 + 1726 116 1 Au 1 6 0 0 1 F s 6.557 -2 0 1 46 + 1727 116 1 Au 2 6 0 0 2 F s 4.181 -2 0 1 47 + 1728 116 1 Au 3 6 1 -1 1 F py 6.893 -2 0 1 48 + 1729 116 1 Au 4 6 1 0 1 F pz 6.893 -2 0 1 49 + 1730 116 1 Au 5 6 1 1 1 F px 6.893 -2 0 1 50 + 1731 116 1 Au 6 5 2 -2 1 F dxy 6.237 -2 0 1 51 + 1732 116 1 Au 7 5 2 -1 1 F dyz 6.237 -2 0 1 52 + 1733 116 1 Au 8 5 2 0 1 F dz2 6.237 -2 0 1 53 + 1734 116 1 Au 9 5 2 1 1 F dxz 6.237 -2 0 1 54 + 1735 116 1 Au 10 5 2 2 1 F dx2-y2 6.237 -2 0 1 55 + 1736 116 1 Au 11 5 2 -2 2 F dxy 2.353 -2 0 1 56 + 1737 116 1 Au 12 5 2 -1 2 F dyz 2.353 -2 0 1 57 + 1738 116 1 Au 13 5 2 0 2 F dz2 2.353 -2 0 1 58 + 1739 116 1 Au 14 5 2 1 2 F dxz 2.353 -2 0 1 59 + 1740 116 1 Au 15 5 2 2 2 F dx2-y2 2.353 -2 0 1 60 + 1741 117 1 Au 1 6 0 0 1 F s 6.557 -1 0 1 1 + 1742 117 1 Au 2 6 0 0 2 F s 4.181 -1 0 1 2 + 1743 117 1 Au 3 6 1 -1 1 F py 6.893 -1 0 1 3 + 1744 117 1 Au 4 6 1 0 1 F pz 6.893 -1 0 1 4 + 1745 117 1 Au 5 6 1 1 1 F px 6.893 -1 0 1 5 + 1746 117 1 Au 6 5 2 -2 1 F dxy 6.237 -1 0 1 6 + 1747 117 1 Au 7 5 2 -1 1 F dyz 6.237 -1 0 1 7 + 1748 117 1 Au 8 5 2 0 1 F dz2 6.237 -1 0 1 8 + 1749 117 1 Au 9 5 2 1 1 F dxz 6.237 -1 0 1 9 + 1750 117 1 Au 10 5 2 2 1 F dx2-y2 6.237 -1 0 1 10 + 1751 117 1 Au 11 5 2 -2 2 F dxy 2.353 -1 0 1 11 + 1752 117 1 Au 12 5 2 -1 2 F dyz 2.353 -1 0 1 12 + 1753 117 1 Au 13 5 2 0 2 F dz2 2.353 -1 0 1 13 + 1754 117 1 Au 14 5 2 1 2 F dxz 2.353 -1 0 1 14 + 1755 117 1 Au 15 5 2 2 2 F dx2-y2 2.353 -1 0 1 15 + 1756 118 1 Au 1 6 0 0 1 F s 6.557 -1 0 1 16 + 1757 118 1 Au 2 6 0 0 2 F s 4.181 -1 0 1 17 + 1758 118 1 Au 3 6 1 -1 1 F py 6.893 -1 0 1 18 + 1759 118 1 Au 4 6 1 0 1 F pz 6.893 -1 0 1 19 + 1760 118 1 Au 5 6 1 1 1 F px 6.893 -1 0 1 20 + 1761 118 1 Au 6 5 2 -2 1 F dxy 6.237 -1 0 1 21 + 1762 118 1 Au 7 5 2 -1 1 F dyz 6.237 -1 0 1 22 + 1763 118 1 Au 8 5 2 0 1 F dz2 6.237 -1 0 1 23 + 1764 118 1 Au 9 5 2 1 1 F dxz 6.237 -1 0 1 24 + 1765 118 1 Au 10 5 2 2 1 F dx2-y2 6.237 -1 0 1 25 + 1766 118 1 Au 11 5 2 -2 2 F dxy 2.353 -1 0 1 26 + 1767 118 1 Au 12 5 2 -1 2 F dyz 2.353 -1 0 1 27 + 1768 118 1 Au 13 5 2 0 2 F dz2 2.353 -1 0 1 28 + 1769 118 1 Au 14 5 2 1 2 F dxz 2.353 -1 0 1 29 + 1770 118 1 Au 15 5 2 2 2 F dx2-y2 2.353 -1 0 1 30 + 1771 119 1 Au 1 6 0 0 1 F s 6.557 -1 0 1 31 + 1772 119 1 Au 2 6 0 0 2 F s 4.181 -1 0 1 32 + 1773 119 1 Au 3 6 1 -1 1 F py 6.893 -1 0 1 33 + 1774 119 1 Au 4 6 1 0 1 F pz 6.893 -1 0 1 34 + 1775 119 1 Au 5 6 1 1 1 F px 6.893 -1 0 1 35 + 1776 119 1 Au 6 5 2 -2 1 F dxy 6.237 -1 0 1 36 + 1777 119 1 Au 7 5 2 -1 1 F dyz 6.237 -1 0 1 37 + 1778 119 1 Au 8 5 2 0 1 F dz2 6.237 -1 0 1 38 + 1779 119 1 Au 9 5 2 1 1 F dxz 6.237 -1 0 1 39 + 1780 119 1 Au 10 5 2 2 1 F dx2-y2 6.237 -1 0 1 40 + 1781 119 1 Au 11 5 2 -2 2 F dxy 2.353 -1 0 1 41 + 1782 119 1 Au 12 5 2 -1 2 F dyz 2.353 -1 0 1 42 + 1783 119 1 Au 13 5 2 0 2 F dz2 2.353 -1 0 1 43 + 1784 119 1 Au 14 5 2 1 2 F dxz 2.353 -1 0 1 44 + 1785 119 1 Au 15 5 2 2 2 F dx2-y2 2.353 -1 0 1 45 + 1786 120 1 Au 1 6 0 0 1 F s 6.557 -1 0 1 46 + 1787 120 1 Au 2 6 0 0 2 F s 4.181 -1 0 1 47 + 1788 120 1 Au 3 6 1 -1 1 F py 6.893 -1 0 1 48 + 1789 120 1 Au 4 6 1 0 1 F pz 6.893 -1 0 1 49 + 1790 120 1 Au 5 6 1 1 1 F px 6.893 -1 0 1 50 + 1791 120 1 Au 6 5 2 -2 1 F dxy 6.237 -1 0 1 51 + 1792 120 1 Au 7 5 2 -1 1 F dyz 6.237 -1 0 1 52 + 1793 120 1 Au 8 5 2 0 1 F dz2 6.237 -1 0 1 53 + 1794 120 1 Au 9 5 2 1 1 F dxz 6.237 -1 0 1 54 + 1795 120 1 Au 10 5 2 2 1 F dx2-y2 6.237 -1 0 1 55 + 1796 120 1 Au 11 5 2 -2 2 F dxy 2.353 -1 0 1 56 + 1797 120 1 Au 12 5 2 -1 2 F dyz 2.353 -1 0 1 57 + 1798 120 1 Au 13 5 2 0 2 F dz2 2.353 -1 0 1 58 + 1799 120 1 Au 14 5 2 1 2 F dxz 2.353 -1 0 1 59 + 1800 120 1 Au 15 5 2 2 2 F dx2-y2 2.353 -1 0 1 60 + 1801 121 1 Au 1 6 0 0 1 F s 6.557 0 1 1 1 + 1802 121 1 Au 2 6 0 0 2 F s 4.181 0 1 1 2 + 1803 121 1 Au 3 6 1 -1 1 F py 6.893 0 1 1 3 + 1804 121 1 Au 4 6 1 0 1 F pz 6.893 0 1 1 4 + 1805 121 1 Au 5 6 1 1 1 F px 6.893 0 1 1 5 + 1806 121 1 Au 6 5 2 -2 1 F dxy 6.237 0 1 1 6 + 1807 121 1 Au 7 5 2 -1 1 F dyz 6.237 0 1 1 7 + 1808 121 1 Au 8 5 2 0 1 F dz2 6.237 0 1 1 8 + 1809 121 1 Au 9 5 2 1 1 F dxz 6.237 0 1 1 9 + 1810 121 1 Au 10 5 2 2 1 F dx2-y2 6.237 0 1 1 10 + 1811 121 1 Au 11 5 2 -2 2 F dxy 2.353 0 1 1 11 + 1812 121 1 Au 12 5 2 -1 2 F dyz 2.353 0 1 1 12 + 1813 121 1 Au 13 5 2 0 2 F dz2 2.353 0 1 1 13 + 1814 121 1 Au 14 5 2 1 2 F dxz 2.353 0 1 1 14 + 1815 121 1 Au 15 5 2 2 2 F dx2-y2 2.353 0 1 1 15 + 1816 122 1 Au 1 6 0 0 1 F s 6.557 0 1 1 16 + 1817 122 1 Au 2 6 0 0 2 F s 4.181 0 1 1 17 + 1818 122 1 Au 3 6 1 -1 1 F py 6.893 0 1 1 18 + 1819 122 1 Au 4 6 1 0 1 F pz 6.893 0 1 1 19 + 1820 122 1 Au 5 6 1 1 1 F px 6.893 0 1 1 20 + 1821 122 1 Au 6 5 2 -2 1 F dxy 6.237 0 1 1 21 + 1822 122 1 Au 7 5 2 -1 1 F dyz 6.237 0 1 1 22 + 1823 122 1 Au 8 5 2 0 1 F dz2 6.237 0 1 1 23 + 1824 122 1 Au 9 5 2 1 1 F dxz 6.237 0 1 1 24 + 1825 122 1 Au 10 5 2 2 1 F dx2-y2 6.237 0 1 1 25 + 1826 122 1 Au 11 5 2 -2 2 F dxy 2.353 0 1 1 26 + 1827 122 1 Au 12 5 2 -1 2 F dyz 2.353 0 1 1 27 + 1828 122 1 Au 13 5 2 0 2 F dz2 2.353 0 1 1 28 + 1829 122 1 Au 14 5 2 1 2 F dxz 2.353 0 1 1 29 + 1830 122 1 Au 15 5 2 2 2 F dx2-y2 2.353 0 1 1 30 + 1831 123 1 Au 1 6 0 0 1 F s 6.557 0 1 1 31 + 1832 123 1 Au 2 6 0 0 2 F s 4.181 0 1 1 32 + 1833 123 1 Au 3 6 1 -1 1 F py 6.893 0 1 1 33 + 1834 123 1 Au 4 6 1 0 1 F pz 6.893 0 1 1 34 + 1835 123 1 Au 5 6 1 1 1 F px 6.893 0 1 1 35 + 1836 123 1 Au 6 5 2 -2 1 F dxy 6.237 0 1 1 36 + 1837 123 1 Au 7 5 2 -1 1 F dyz 6.237 0 1 1 37 + 1838 123 1 Au 8 5 2 0 1 F dz2 6.237 0 1 1 38 + 1839 123 1 Au 9 5 2 1 1 F dxz 6.237 0 1 1 39 + 1840 123 1 Au 10 5 2 2 1 F dx2-y2 6.237 0 1 1 40 + 1841 123 1 Au 11 5 2 -2 2 F dxy 2.353 0 1 1 41 + 1842 123 1 Au 12 5 2 -1 2 F dyz 2.353 0 1 1 42 + 1843 123 1 Au 13 5 2 0 2 F dz2 2.353 0 1 1 43 + 1844 123 1 Au 14 5 2 1 2 F dxz 2.353 0 1 1 44 + 1845 123 1 Au 15 5 2 2 2 F dx2-y2 2.353 0 1 1 45 + 1846 124 1 Au 1 6 0 0 1 F s 6.557 0 1 1 46 + 1847 124 1 Au 2 6 0 0 2 F s 4.181 0 1 1 47 + 1848 124 1 Au 3 6 1 -1 1 F py 6.893 0 1 1 48 + 1849 124 1 Au 4 6 1 0 1 F pz 6.893 0 1 1 49 + 1850 124 1 Au 5 6 1 1 1 F px 6.893 0 1 1 50 + 1851 124 1 Au 6 5 2 -2 1 F dxy 6.237 0 1 1 51 + 1852 124 1 Au 7 5 2 -1 1 F dyz 6.237 0 1 1 52 + 1853 124 1 Au 8 5 2 0 1 F dz2 6.237 0 1 1 53 + 1854 124 1 Au 9 5 2 1 1 F dxz 6.237 0 1 1 54 + 1855 124 1 Au 10 5 2 2 1 F dx2-y2 6.237 0 1 1 55 + 1856 124 1 Au 11 5 2 -2 2 F dxy 2.353 0 1 1 56 + 1857 124 1 Au 12 5 2 -1 2 F dyz 2.353 0 1 1 57 + 1858 124 1 Au 13 5 2 0 2 F dz2 2.353 0 1 1 58 + 1859 124 1 Au 14 5 2 1 2 F dxz 2.353 0 1 1 59 + 1860 124 1 Au 15 5 2 2 2 F dx2-y2 2.353 0 1 1 60 + 1861 125 1 Au 1 6 0 0 1 F s 6.557 1 1 1 1 + 1862 125 1 Au 2 6 0 0 2 F s 4.181 1 1 1 2 + 1863 125 1 Au 3 6 1 -1 1 F py 6.893 1 1 1 3 + 1864 125 1 Au 4 6 1 0 1 F pz 6.893 1 1 1 4 + 1865 125 1 Au 5 6 1 1 1 F px 6.893 1 1 1 5 + 1866 125 1 Au 6 5 2 -2 1 F dxy 6.237 1 1 1 6 + 1867 125 1 Au 7 5 2 -1 1 F dyz 6.237 1 1 1 7 + 1868 125 1 Au 8 5 2 0 1 F dz2 6.237 1 1 1 8 + 1869 125 1 Au 9 5 2 1 1 F dxz 6.237 1 1 1 9 + 1870 125 1 Au 10 5 2 2 1 F dx2-y2 6.237 1 1 1 10 + 1871 125 1 Au 11 5 2 -2 2 F dxy 2.353 1 1 1 11 + 1872 125 1 Au 12 5 2 -1 2 F dyz 2.353 1 1 1 12 + 1873 125 1 Au 13 5 2 0 2 F dz2 2.353 1 1 1 13 + 1874 125 1 Au 14 5 2 1 2 F dxz 2.353 1 1 1 14 + 1875 125 1 Au 15 5 2 2 2 F dx2-y2 2.353 1 1 1 15 + 1876 126 1 Au 1 6 0 0 1 F s 6.557 1 1 1 16 + 1877 126 1 Au 2 6 0 0 2 F s 4.181 1 1 1 17 + 1878 126 1 Au 3 6 1 -1 1 F py 6.893 1 1 1 18 + 1879 126 1 Au 4 6 1 0 1 F pz 6.893 1 1 1 19 + 1880 126 1 Au 5 6 1 1 1 F px 6.893 1 1 1 20 + 1881 126 1 Au 6 5 2 -2 1 F dxy 6.237 1 1 1 21 + 1882 126 1 Au 7 5 2 -1 1 F dyz 6.237 1 1 1 22 + 1883 126 1 Au 8 5 2 0 1 F dz2 6.237 1 1 1 23 + 1884 126 1 Au 9 5 2 1 1 F dxz 6.237 1 1 1 24 + 1885 126 1 Au 10 5 2 2 1 F dx2-y2 6.237 1 1 1 25 + 1886 126 1 Au 11 5 2 -2 2 F dxy 2.353 1 1 1 26 + 1887 126 1 Au 12 5 2 -1 2 F dyz 2.353 1 1 1 27 + 1888 126 1 Au 13 5 2 0 2 F dz2 2.353 1 1 1 28 + 1889 126 1 Au 14 5 2 1 2 F dxz 2.353 1 1 1 29 + 1890 126 1 Au 15 5 2 2 2 F dx2-y2 2.353 1 1 1 30 + 1891 127 1 Au 1 6 0 0 1 F s 6.557 1 1 1 31 + 1892 127 1 Au 2 6 0 0 2 F s 4.181 1 1 1 32 + 1893 127 1 Au 3 6 1 -1 1 F py 6.893 1 1 1 33 + 1894 127 1 Au 4 6 1 0 1 F pz 6.893 1 1 1 34 + 1895 127 1 Au 5 6 1 1 1 F px 6.893 1 1 1 35 + 1896 127 1 Au 6 5 2 -2 1 F dxy 6.237 1 1 1 36 + 1897 127 1 Au 7 5 2 -1 1 F dyz 6.237 1 1 1 37 + 1898 127 1 Au 8 5 2 0 1 F dz2 6.237 1 1 1 38 + 1899 127 1 Au 9 5 2 1 1 F dxz 6.237 1 1 1 39 + 1900 127 1 Au 10 5 2 2 1 F dx2-y2 6.237 1 1 1 40 + 1901 127 1 Au 11 5 2 -2 2 F dxy 2.353 1 1 1 41 + 1902 127 1 Au 12 5 2 -1 2 F dyz 2.353 1 1 1 42 + 1903 127 1 Au 13 5 2 0 2 F dz2 2.353 1 1 1 43 + 1904 127 1 Au 14 5 2 1 2 F dxz 2.353 1 1 1 44 + 1905 127 1 Au 15 5 2 2 2 F dx2-y2 2.353 1 1 1 45 + 1906 128 1 Au 1 6 0 0 1 F s 6.557 1 1 1 46 + 1907 128 1 Au 2 6 0 0 2 F s 4.181 1 1 1 47 + 1908 128 1 Au 3 6 1 -1 1 F py 6.893 1 1 1 48 + 1909 128 1 Au 4 6 1 0 1 F pz 6.893 1 1 1 49 + 1910 128 1 Au 5 6 1 1 1 F px 6.893 1 1 1 50 + 1911 128 1 Au 6 5 2 -2 1 F dxy 6.237 1 1 1 51 + 1912 128 1 Au 7 5 2 -1 1 F dyz 6.237 1 1 1 52 + 1913 128 1 Au 8 5 2 0 1 F dz2 6.237 1 1 1 53 + 1914 128 1 Au 9 5 2 1 1 F dxz 6.237 1 1 1 54 + 1915 128 1 Au 10 5 2 2 1 F dx2-y2 6.237 1 1 1 55 + 1916 128 1 Au 11 5 2 -2 2 F dxy 2.353 1 1 1 56 + 1917 128 1 Au 12 5 2 -1 2 F dyz 2.353 1 1 1 57 + 1918 128 1 Au 13 5 2 0 2 F dz2 2.353 1 1 1 58 + 1919 128 1 Au 14 5 2 1 2 F dxz 2.353 1 1 1 59 + 1920 128 1 Au 15 5 2 2 2 F dx2-y2 2.353 1 1 1 60 + 1921 129 1 Au 1 6 0 0 1 F s 6.557 2 1 1 1 + 1922 129 1 Au 2 6 0 0 2 F s 4.181 2 1 1 2 + 1923 129 1 Au 3 6 1 -1 1 F py 6.893 2 1 1 3 + 1924 129 1 Au 4 6 1 0 1 F pz 6.893 2 1 1 4 + 1925 129 1 Au 5 6 1 1 1 F px 6.893 2 1 1 5 + 1926 129 1 Au 6 5 2 -2 1 F dxy 6.237 2 1 1 6 + 1927 129 1 Au 7 5 2 -1 1 F dyz 6.237 2 1 1 7 + 1928 129 1 Au 8 5 2 0 1 F dz2 6.237 2 1 1 8 + 1929 129 1 Au 9 5 2 1 1 F dxz 6.237 2 1 1 9 + 1930 129 1 Au 10 5 2 2 1 F dx2-y2 6.237 2 1 1 10 + 1931 129 1 Au 11 5 2 -2 2 F dxy 2.353 2 1 1 11 + 1932 129 1 Au 12 5 2 -1 2 F dyz 2.353 2 1 1 12 + 1933 129 1 Au 13 5 2 0 2 F dz2 2.353 2 1 1 13 + 1934 129 1 Au 14 5 2 1 2 F dxz 2.353 2 1 1 14 + 1935 129 1 Au 15 5 2 2 2 F dx2-y2 2.353 2 1 1 15 + 1936 130 1 Au 1 6 0 0 1 F s 6.557 2 1 1 16 + 1937 130 1 Au 2 6 0 0 2 F s 4.181 2 1 1 17 + 1938 130 1 Au 3 6 1 -1 1 F py 6.893 2 1 1 18 + 1939 130 1 Au 4 6 1 0 1 F pz 6.893 2 1 1 19 + 1940 130 1 Au 5 6 1 1 1 F px 6.893 2 1 1 20 + 1941 130 1 Au 6 5 2 -2 1 F dxy 6.237 2 1 1 21 + 1942 130 1 Au 7 5 2 -1 1 F dyz 6.237 2 1 1 22 + 1943 130 1 Au 8 5 2 0 1 F dz2 6.237 2 1 1 23 + 1944 130 1 Au 9 5 2 1 1 F dxz 6.237 2 1 1 24 + 1945 130 1 Au 10 5 2 2 1 F dx2-y2 6.237 2 1 1 25 + 1946 130 1 Au 11 5 2 -2 2 F dxy 2.353 2 1 1 26 + 1947 130 1 Au 12 5 2 -1 2 F dyz 2.353 2 1 1 27 + 1948 130 1 Au 13 5 2 0 2 F dz2 2.353 2 1 1 28 + 1949 130 1 Au 14 5 2 1 2 F dxz 2.353 2 1 1 29 + 1950 130 1 Au 15 5 2 2 2 F dx2-y2 2.353 2 1 1 30 + 1951 131 1 Au 1 6 0 0 1 F s 6.557 2 1 1 31 + 1952 131 1 Au 2 6 0 0 2 F s 4.181 2 1 1 32 + 1953 131 1 Au 3 6 1 -1 1 F py 6.893 2 1 1 33 + 1954 131 1 Au 4 6 1 0 1 F pz 6.893 2 1 1 34 + 1955 131 1 Au 5 6 1 1 1 F px 6.893 2 1 1 35 + 1956 131 1 Au 6 5 2 -2 1 F dxy 6.237 2 1 1 36 + 1957 131 1 Au 7 5 2 -1 1 F dyz 6.237 2 1 1 37 + 1958 131 1 Au 8 5 2 0 1 F dz2 6.237 2 1 1 38 + 1959 131 1 Au 9 5 2 1 1 F dxz 6.237 2 1 1 39 + 1960 131 1 Au 10 5 2 2 1 F dx2-y2 6.237 2 1 1 40 + 1961 131 1 Au 11 5 2 -2 2 F dxy 2.353 2 1 1 41 + 1962 131 1 Au 12 5 2 -1 2 F dyz 2.353 2 1 1 42 + 1963 131 1 Au 13 5 2 0 2 F dz2 2.353 2 1 1 43 + 1964 131 1 Au 14 5 2 1 2 F dxz 2.353 2 1 1 44 + 1965 131 1 Au 15 5 2 2 2 F dx2-y2 2.353 2 1 1 45 + 1966 132 1 Au 1 6 0 0 1 F s 6.557 2 1 1 46 + 1967 132 1 Au 2 6 0 0 2 F s 4.181 2 1 1 47 + 1968 132 1 Au 3 6 1 -1 1 F py 6.893 2 1 1 48 + 1969 132 1 Au 4 6 1 0 1 F pz 6.893 2 1 1 49 + 1970 132 1 Au 5 6 1 1 1 F px 6.893 2 1 1 50 + 1971 132 1 Au 6 5 2 -2 1 F dxy 6.237 2 1 1 51 + 1972 132 1 Au 7 5 2 -1 1 F dyz 6.237 2 1 1 52 + 1973 132 1 Au 8 5 2 0 1 F dz2 6.237 2 1 1 53 + 1974 132 1 Au 9 5 2 1 1 F dxz 6.237 2 1 1 54 + 1975 132 1 Au 10 5 2 2 1 F dx2-y2 6.237 2 1 1 55 + 1976 132 1 Au 11 5 2 -2 2 F dxy 2.353 2 1 1 56 + 1977 132 1 Au 12 5 2 -1 2 F dyz 2.353 2 1 1 57 + 1978 132 1 Au 13 5 2 0 2 F dz2 2.353 2 1 1 58 + 1979 132 1 Au 14 5 2 1 2 F dxz 2.353 2 1 1 59 + 1980 132 1 Au 15 5 2 2 2 F dx2-y2 2.353 2 1 1 60 + 1981 133 1 Au 1 6 0 0 1 F s 6.557 -2 1 1 1 + 1982 133 1 Au 2 6 0 0 2 F s 4.181 -2 1 1 2 + 1983 133 1 Au 3 6 1 -1 1 F py 6.893 -2 1 1 3 + 1984 133 1 Au 4 6 1 0 1 F pz 6.893 -2 1 1 4 + 1985 133 1 Au 5 6 1 1 1 F px 6.893 -2 1 1 5 + 1986 133 1 Au 6 5 2 -2 1 F dxy 6.237 -2 1 1 6 + 1987 133 1 Au 7 5 2 -1 1 F dyz 6.237 -2 1 1 7 + 1988 133 1 Au 8 5 2 0 1 F dz2 6.237 -2 1 1 8 + 1989 133 1 Au 9 5 2 1 1 F dxz 6.237 -2 1 1 9 + 1990 133 1 Au 10 5 2 2 1 F dx2-y2 6.237 -2 1 1 10 + 1991 133 1 Au 11 5 2 -2 2 F dxy 2.353 -2 1 1 11 + 1992 133 1 Au 12 5 2 -1 2 F dyz 2.353 -2 1 1 12 + 1993 133 1 Au 13 5 2 0 2 F dz2 2.353 -2 1 1 13 + 1994 133 1 Au 14 5 2 1 2 F dxz 2.353 -2 1 1 14 + 1995 133 1 Au 15 5 2 2 2 F dx2-y2 2.353 -2 1 1 15 + 1996 134 1 Au 1 6 0 0 1 F s 6.557 -2 1 1 16 + 1997 134 1 Au 2 6 0 0 2 F s 4.181 -2 1 1 17 + 1998 134 1 Au 3 6 1 -1 1 F py 6.893 -2 1 1 18 + 1999 134 1 Au 4 6 1 0 1 F pz 6.893 -2 1 1 19 + 2000 134 1 Au 5 6 1 1 1 F px 6.893 -2 1 1 20 + 2001 134 1 Au 6 5 2 -2 1 F dxy 6.237 -2 1 1 21 + 2002 134 1 Au 7 5 2 -1 1 F dyz 6.237 -2 1 1 22 + 2003 134 1 Au 8 5 2 0 1 F dz2 6.237 -2 1 1 23 + 2004 134 1 Au 9 5 2 1 1 F dxz 6.237 -2 1 1 24 + 2005 134 1 Au 10 5 2 2 1 F dx2-y2 6.237 -2 1 1 25 + 2006 134 1 Au 11 5 2 -2 2 F dxy 2.353 -2 1 1 26 + 2007 134 1 Au 12 5 2 -1 2 F dyz 2.353 -2 1 1 27 + 2008 134 1 Au 13 5 2 0 2 F dz2 2.353 -2 1 1 28 + 2009 134 1 Au 14 5 2 1 2 F dxz 2.353 -2 1 1 29 + 2010 134 1 Au 15 5 2 2 2 F dx2-y2 2.353 -2 1 1 30 + 2011 135 1 Au 1 6 0 0 1 F s 6.557 -2 1 1 31 + 2012 135 1 Au 2 6 0 0 2 F s 4.181 -2 1 1 32 + 2013 135 1 Au 3 6 1 -1 1 F py 6.893 -2 1 1 33 + 2014 135 1 Au 4 6 1 0 1 F pz 6.893 -2 1 1 34 + 2015 135 1 Au 5 6 1 1 1 F px 6.893 -2 1 1 35 + 2016 135 1 Au 6 5 2 -2 1 F dxy 6.237 -2 1 1 36 + 2017 135 1 Au 7 5 2 -1 1 F dyz 6.237 -2 1 1 37 + 2018 135 1 Au 8 5 2 0 1 F dz2 6.237 -2 1 1 38 + 2019 135 1 Au 9 5 2 1 1 F dxz 6.237 -2 1 1 39 + 2020 135 1 Au 10 5 2 2 1 F dx2-y2 6.237 -2 1 1 40 + 2021 135 1 Au 11 5 2 -2 2 F dxy 2.353 -2 1 1 41 + 2022 135 1 Au 12 5 2 -1 2 F dyz 2.353 -2 1 1 42 + 2023 135 1 Au 13 5 2 0 2 F dz2 2.353 -2 1 1 43 + 2024 135 1 Au 14 5 2 1 2 F dxz 2.353 -2 1 1 44 + 2025 135 1 Au 15 5 2 2 2 F dx2-y2 2.353 -2 1 1 45 + 2026 136 1 Au 1 6 0 0 1 F s 6.557 -2 1 1 46 + 2027 136 1 Au 2 6 0 0 2 F s 4.181 -2 1 1 47 + 2028 136 1 Au 3 6 1 -1 1 F py 6.893 -2 1 1 48 + 2029 136 1 Au 4 6 1 0 1 F pz 6.893 -2 1 1 49 + 2030 136 1 Au 5 6 1 1 1 F px 6.893 -2 1 1 50 + 2031 136 1 Au 6 5 2 -2 1 F dxy 6.237 -2 1 1 51 + 2032 136 1 Au 7 5 2 -1 1 F dyz 6.237 -2 1 1 52 + 2033 136 1 Au 8 5 2 0 1 F dz2 6.237 -2 1 1 53 + 2034 136 1 Au 9 5 2 1 1 F dxz 6.237 -2 1 1 54 + 2035 136 1 Au 10 5 2 2 1 F dx2-y2 6.237 -2 1 1 55 + 2036 136 1 Au 11 5 2 -2 2 F dxy 2.353 -2 1 1 56 + 2037 136 1 Au 12 5 2 -1 2 F dyz 2.353 -2 1 1 57 + 2038 136 1 Au 13 5 2 0 2 F dz2 2.353 -2 1 1 58 + 2039 136 1 Au 14 5 2 1 2 F dxz 2.353 -2 1 1 59 + 2040 136 1 Au 15 5 2 2 2 F dx2-y2 2.353 -2 1 1 60 + 2041 137 1 Au 1 6 0 0 1 F s 6.557 -1 1 1 1 + 2042 137 1 Au 2 6 0 0 2 F s 4.181 -1 1 1 2 + 2043 137 1 Au 3 6 1 -1 1 F py 6.893 -1 1 1 3 + 2044 137 1 Au 4 6 1 0 1 F pz 6.893 -1 1 1 4 + 2045 137 1 Au 5 6 1 1 1 F px 6.893 -1 1 1 5 + 2046 137 1 Au 6 5 2 -2 1 F dxy 6.237 -1 1 1 6 + 2047 137 1 Au 7 5 2 -1 1 F dyz 6.237 -1 1 1 7 + 2048 137 1 Au 8 5 2 0 1 F dz2 6.237 -1 1 1 8 + 2049 137 1 Au 9 5 2 1 1 F dxz 6.237 -1 1 1 9 + 2050 137 1 Au 10 5 2 2 1 F dx2-y2 6.237 -1 1 1 10 + 2051 137 1 Au 11 5 2 -2 2 F dxy 2.353 -1 1 1 11 + 2052 137 1 Au 12 5 2 -1 2 F dyz 2.353 -1 1 1 12 + 2053 137 1 Au 13 5 2 0 2 F dz2 2.353 -1 1 1 13 + 2054 137 1 Au 14 5 2 1 2 F dxz 2.353 -1 1 1 14 + 2055 137 1 Au 15 5 2 2 2 F dx2-y2 2.353 -1 1 1 15 + 2056 138 1 Au 1 6 0 0 1 F s 6.557 -1 1 1 16 + 2057 138 1 Au 2 6 0 0 2 F s 4.181 -1 1 1 17 + 2058 138 1 Au 3 6 1 -1 1 F py 6.893 -1 1 1 18 + 2059 138 1 Au 4 6 1 0 1 F pz 6.893 -1 1 1 19 + 2060 138 1 Au 5 6 1 1 1 F px 6.893 -1 1 1 20 + 2061 138 1 Au 6 5 2 -2 1 F dxy 6.237 -1 1 1 21 + 2062 138 1 Au 7 5 2 -1 1 F dyz 6.237 -1 1 1 22 + 2063 138 1 Au 8 5 2 0 1 F dz2 6.237 -1 1 1 23 + 2064 138 1 Au 9 5 2 1 1 F dxz 6.237 -1 1 1 24 + 2065 138 1 Au 10 5 2 2 1 F dx2-y2 6.237 -1 1 1 25 + 2066 138 1 Au 11 5 2 -2 2 F dxy 2.353 -1 1 1 26 + 2067 138 1 Au 12 5 2 -1 2 F dyz 2.353 -1 1 1 27 + 2068 138 1 Au 13 5 2 0 2 F dz2 2.353 -1 1 1 28 + 2069 138 1 Au 14 5 2 1 2 F dxz 2.353 -1 1 1 29 + 2070 138 1 Au 15 5 2 2 2 F dx2-y2 2.353 -1 1 1 30 + 2071 139 1 Au 1 6 0 0 1 F s 6.557 -1 1 1 31 + 2072 139 1 Au 2 6 0 0 2 F s 4.181 -1 1 1 32 + 2073 139 1 Au 3 6 1 -1 1 F py 6.893 -1 1 1 33 + 2074 139 1 Au 4 6 1 0 1 F pz 6.893 -1 1 1 34 + 2075 139 1 Au 5 6 1 1 1 F px 6.893 -1 1 1 35 + 2076 139 1 Au 6 5 2 -2 1 F dxy 6.237 -1 1 1 36 + 2077 139 1 Au 7 5 2 -1 1 F dyz 6.237 -1 1 1 37 + 2078 139 1 Au 8 5 2 0 1 F dz2 6.237 -1 1 1 38 + 2079 139 1 Au 9 5 2 1 1 F dxz 6.237 -1 1 1 39 + 2080 139 1 Au 10 5 2 2 1 F dx2-y2 6.237 -1 1 1 40 + 2081 139 1 Au 11 5 2 -2 2 F dxy 2.353 -1 1 1 41 + 2082 139 1 Au 12 5 2 -1 2 F dyz 2.353 -1 1 1 42 + 2083 139 1 Au 13 5 2 0 2 F dz2 2.353 -1 1 1 43 + 2084 139 1 Au 14 5 2 1 2 F dxz 2.353 -1 1 1 44 + 2085 139 1 Au 15 5 2 2 2 F dx2-y2 2.353 -1 1 1 45 + 2086 140 1 Au 1 6 0 0 1 F s 6.557 -1 1 1 46 + 2087 140 1 Au 2 6 0 0 2 F s 4.181 -1 1 1 47 + 2088 140 1 Au 3 6 1 -1 1 F py 6.893 -1 1 1 48 + 2089 140 1 Au 4 6 1 0 1 F pz 6.893 -1 1 1 49 + 2090 140 1 Au 5 6 1 1 1 F px 6.893 -1 1 1 50 + 2091 140 1 Au 6 5 2 -2 1 F dxy 6.237 -1 1 1 51 + 2092 140 1 Au 7 5 2 -1 1 F dyz 6.237 -1 1 1 52 + 2093 140 1 Au 8 5 2 0 1 F dz2 6.237 -1 1 1 53 + 2094 140 1 Au 9 5 2 1 1 F dxz 6.237 -1 1 1 54 + 2095 140 1 Au 10 5 2 2 1 F dx2-y2 6.237 -1 1 1 55 + 2096 140 1 Au 11 5 2 -2 2 F dxy 2.353 -1 1 1 56 + 2097 140 1 Au 12 5 2 -1 2 F dyz 2.353 -1 1 1 57 + 2098 140 1 Au 13 5 2 0 2 F dz2 2.353 -1 1 1 58 + 2099 140 1 Au 14 5 2 1 2 F dxz 2.353 -1 1 1 59 + 2100 140 1 Au 15 5 2 2 2 F dx2-y2 2.353 -1 1 1 60 + 2101 141 1 Au 1 6 0 0 1 F s 6.557 0 2 1 1 + 2102 141 1 Au 2 6 0 0 2 F s 4.181 0 2 1 2 + 2103 141 1 Au 3 6 1 -1 1 F py 6.893 0 2 1 3 + 2104 141 1 Au 4 6 1 0 1 F pz 6.893 0 2 1 4 + 2105 141 1 Au 5 6 1 1 1 F px 6.893 0 2 1 5 + 2106 141 1 Au 6 5 2 -2 1 F dxy 6.237 0 2 1 6 + 2107 141 1 Au 7 5 2 -1 1 F dyz 6.237 0 2 1 7 + 2108 141 1 Au 8 5 2 0 1 F dz2 6.237 0 2 1 8 + 2109 141 1 Au 9 5 2 1 1 F dxz 6.237 0 2 1 9 + 2110 141 1 Au 10 5 2 2 1 F dx2-y2 6.237 0 2 1 10 + 2111 141 1 Au 11 5 2 -2 2 F dxy 2.353 0 2 1 11 + 2112 141 1 Au 12 5 2 -1 2 F dyz 2.353 0 2 1 12 + 2113 141 1 Au 13 5 2 0 2 F dz2 2.353 0 2 1 13 + 2114 141 1 Au 14 5 2 1 2 F dxz 2.353 0 2 1 14 + 2115 141 1 Au 15 5 2 2 2 F dx2-y2 2.353 0 2 1 15 + 2116 142 1 Au 1 6 0 0 1 F s 6.557 0 2 1 16 + 2117 142 1 Au 2 6 0 0 2 F s 4.181 0 2 1 17 + 2118 142 1 Au 3 6 1 -1 1 F py 6.893 0 2 1 18 + 2119 142 1 Au 4 6 1 0 1 F pz 6.893 0 2 1 19 + 2120 142 1 Au 5 6 1 1 1 F px 6.893 0 2 1 20 + 2121 142 1 Au 6 5 2 -2 1 F dxy 6.237 0 2 1 21 + 2122 142 1 Au 7 5 2 -1 1 F dyz 6.237 0 2 1 22 + 2123 142 1 Au 8 5 2 0 1 F dz2 6.237 0 2 1 23 + 2124 142 1 Au 9 5 2 1 1 F dxz 6.237 0 2 1 24 + 2125 142 1 Au 10 5 2 2 1 F dx2-y2 6.237 0 2 1 25 + 2126 142 1 Au 11 5 2 -2 2 F dxy 2.353 0 2 1 26 + 2127 142 1 Au 12 5 2 -1 2 F dyz 2.353 0 2 1 27 + 2128 142 1 Au 13 5 2 0 2 F dz2 2.353 0 2 1 28 + 2129 142 1 Au 14 5 2 1 2 F dxz 2.353 0 2 1 29 + 2130 142 1 Au 15 5 2 2 2 F dx2-y2 2.353 0 2 1 30 + 2131 143 1 Au 1 6 0 0 1 F s 6.557 0 2 1 31 + 2132 143 1 Au 2 6 0 0 2 F s 4.181 0 2 1 32 + 2133 143 1 Au 3 6 1 -1 1 F py 6.893 0 2 1 33 + 2134 143 1 Au 4 6 1 0 1 F pz 6.893 0 2 1 34 + 2135 143 1 Au 5 6 1 1 1 F px 6.893 0 2 1 35 + 2136 143 1 Au 6 5 2 -2 1 F dxy 6.237 0 2 1 36 + 2137 143 1 Au 7 5 2 -1 1 F dyz 6.237 0 2 1 37 + 2138 143 1 Au 8 5 2 0 1 F dz2 6.237 0 2 1 38 + 2139 143 1 Au 9 5 2 1 1 F dxz 6.237 0 2 1 39 + 2140 143 1 Au 10 5 2 2 1 F dx2-y2 6.237 0 2 1 40 + 2141 143 1 Au 11 5 2 -2 2 F dxy 2.353 0 2 1 41 + 2142 143 1 Au 12 5 2 -1 2 F dyz 2.353 0 2 1 42 + 2143 143 1 Au 13 5 2 0 2 F dz2 2.353 0 2 1 43 + 2144 143 1 Au 14 5 2 1 2 F dxz 2.353 0 2 1 44 + 2145 143 1 Au 15 5 2 2 2 F dx2-y2 2.353 0 2 1 45 + 2146 144 1 Au 1 6 0 0 1 F s 6.557 0 2 1 46 + 2147 144 1 Au 2 6 0 0 2 F s 4.181 0 2 1 47 + 2148 144 1 Au 3 6 1 -1 1 F py 6.893 0 2 1 48 + 2149 144 1 Au 4 6 1 0 1 F pz 6.893 0 2 1 49 + 2150 144 1 Au 5 6 1 1 1 F px 6.893 0 2 1 50 + 2151 144 1 Au 6 5 2 -2 1 F dxy 6.237 0 2 1 51 + 2152 144 1 Au 7 5 2 -1 1 F dyz 6.237 0 2 1 52 + 2153 144 1 Au 8 5 2 0 1 F dz2 6.237 0 2 1 53 + 2154 144 1 Au 9 5 2 1 1 F dxz 6.237 0 2 1 54 + 2155 144 1 Au 10 5 2 2 1 F dx2-y2 6.237 0 2 1 55 + 2156 144 1 Au 11 5 2 -2 2 F dxy 2.353 0 2 1 56 + 2157 144 1 Au 12 5 2 -1 2 F dyz 2.353 0 2 1 57 + 2158 144 1 Au 13 5 2 0 2 F dz2 2.353 0 2 1 58 + 2159 144 1 Au 14 5 2 1 2 F dxz 2.353 0 2 1 59 + 2160 144 1 Au 15 5 2 2 2 F dx2-y2 2.353 0 2 1 60 + 2161 145 1 Au 1 6 0 0 1 F s 6.557 1 2 1 1 + 2162 145 1 Au 2 6 0 0 2 F s 4.181 1 2 1 2 + 2163 145 1 Au 3 6 1 -1 1 F py 6.893 1 2 1 3 + 2164 145 1 Au 4 6 1 0 1 F pz 6.893 1 2 1 4 + 2165 145 1 Au 5 6 1 1 1 F px 6.893 1 2 1 5 + 2166 145 1 Au 6 5 2 -2 1 F dxy 6.237 1 2 1 6 + 2167 145 1 Au 7 5 2 -1 1 F dyz 6.237 1 2 1 7 + 2168 145 1 Au 8 5 2 0 1 F dz2 6.237 1 2 1 8 + 2169 145 1 Au 9 5 2 1 1 F dxz 6.237 1 2 1 9 + 2170 145 1 Au 10 5 2 2 1 F dx2-y2 6.237 1 2 1 10 + 2171 145 1 Au 11 5 2 -2 2 F dxy 2.353 1 2 1 11 + 2172 145 1 Au 12 5 2 -1 2 F dyz 2.353 1 2 1 12 + 2173 145 1 Au 13 5 2 0 2 F dz2 2.353 1 2 1 13 + 2174 145 1 Au 14 5 2 1 2 F dxz 2.353 1 2 1 14 + 2175 145 1 Au 15 5 2 2 2 F dx2-y2 2.353 1 2 1 15 + 2176 146 1 Au 1 6 0 0 1 F s 6.557 1 2 1 16 + 2177 146 1 Au 2 6 0 0 2 F s 4.181 1 2 1 17 + 2178 146 1 Au 3 6 1 -1 1 F py 6.893 1 2 1 18 + 2179 146 1 Au 4 6 1 0 1 F pz 6.893 1 2 1 19 + 2180 146 1 Au 5 6 1 1 1 F px 6.893 1 2 1 20 + 2181 146 1 Au 6 5 2 -2 1 F dxy 6.237 1 2 1 21 + 2182 146 1 Au 7 5 2 -1 1 F dyz 6.237 1 2 1 22 + 2183 146 1 Au 8 5 2 0 1 F dz2 6.237 1 2 1 23 + 2184 146 1 Au 9 5 2 1 1 F dxz 6.237 1 2 1 24 + 2185 146 1 Au 10 5 2 2 1 F dx2-y2 6.237 1 2 1 25 + 2186 146 1 Au 11 5 2 -2 2 F dxy 2.353 1 2 1 26 + 2187 146 1 Au 12 5 2 -1 2 F dyz 2.353 1 2 1 27 + 2188 146 1 Au 13 5 2 0 2 F dz2 2.353 1 2 1 28 + 2189 146 1 Au 14 5 2 1 2 F dxz 2.353 1 2 1 29 + 2190 146 1 Au 15 5 2 2 2 F dx2-y2 2.353 1 2 1 30 + 2191 147 1 Au 1 6 0 0 1 F s 6.557 1 2 1 31 + 2192 147 1 Au 2 6 0 0 2 F s 4.181 1 2 1 32 + 2193 147 1 Au 3 6 1 -1 1 F py 6.893 1 2 1 33 + 2194 147 1 Au 4 6 1 0 1 F pz 6.893 1 2 1 34 + 2195 147 1 Au 5 6 1 1 1 F px 6.893 1 2 1 35 + 2196 147 1 Au 6 5 2 -2 1 F dxy 6.237 1 2 1 36 + 2197 147 1 Au 7 5 2 -1 1 F dyz 6.237 1 2 1 37 + 2198 147 1 Au 8 5 2 0 1 F dz2 6.237 1 2 1 38 + 2199 147 1 Au 9 5 2 1 1 F dxz 6.237 1 2 1 39 + 2200 147 1 Au 10 5 2 2 1 F dx2-y2 6.237 1 2 1 40 + 2201 147 1 Au 11 5 2 -2 2 F dxy 2.353 1 2 1 41 + 2202 147 1 Au 12 5 2 -1 2 F dyz 2.353 1 2 1 42 + 2203 147 1 Au 13 5 2 0 2 F dz2 2.353 1 2 1 43 + 2204 147 1 Au 14 5 2 1 2 F dxz 2.353 1 2 1 44 + 2205 147 1 Au 15 5 2 2 2 F dx2-y2 2.353 1 2 1 45 + 2206 148 1 Au 1 6 0 0 1 F s 6.557 1 2 1 46 + 2207 148 1 Au 2 6 0 0 2 F s 4.181 1 2 1 47 + 2208 148 1 Au 3 6 1 -1 1 F py 6.893 1 2 1 48 + 2209 148 1 Au 4 6 1 0 1 F pz 6.893 1 2 1 49 + 2210 148 1 Au 5 6 1 1 1 F px 6.893 1 2 1 50 + 2211 148 1 Au 6 5 2 -2 1 F dxy 6.237 1 2 1 51 + 2212 148 1 Au 7 5 2 -1 1 F dyz 6.237 1 2 1 52 + 2213 148 1 Au 8 5 2 0 1 F dz2 6.237 1 2 1 53 + 2214 148 1 Au 9 5 2 1 1 F dxz 6.237 1 2 1 54 + 2215 148 1 Au 10 5 2 2 1 F dx2-y2 6.237 1 2 1 55 + 2216 148 1 Au 11 5 2 -2 2 F dxy 2.353 1 2 1 56 + 2217 148 1 Au 12 5 2 -1 2 F dyz 2.353 1 2 1 57 + 2218 148 1 Au 13 5 2 0 2 F dz2 2.353 1 2 1 58 + 2219 148 1 Au 14 5 2 1 2 F dxz 2.353 1 2 1 59 + 2220 148 1 Au 15 5 2 2 2 F dx2-y2 2.353 1 2 1 60 + 2221 149 1 Au 1 6 0 0 1 F s 6.557 2 2 1 1 + 2222 149 1 Au 2 6 0 0 2 F s 4.181 2 2 1 2 + 2223 149 1 Au 3 6 1 -1 1 F py 6.893 2 2 1 3 + 2224 149 1 Au 4 6 1 0 1 F pz 6.893 2 2 1 4 + 2225 149 1 Au 5 6 1 1 1 F px 6.893 2 2 1 5 + 2226 149 1 Au 6 5 2 -2 1 F dxy 6.237 2 2 1 6 + 2227 149 1 Au 7 5 2 -1 1 F dyz 6.237 2 2 1 7 + 2228 149 1 Au 8 5 2 0 1 F dz2 6.237 2 2 1 8 + 2229 149 1 Au 9 5 2 1 1 F dxz 6.237 2 2 1 9 + 2230 149 1 Au 10 5 2 2 1 F dx2-y2 6.237 2 2 1 10 + 2231 149 1 Au 11 5 2 -2 2 F dxy 2.353 2 2 1 11 + 2232 149 1 Au 12 5 2 -1 2 F dyz 2.353 2 2 1 12 + 2233 149 1 Au 13 5 2 0 2 F dz2 2.353 2 2 1 13 + 2234 149 1 Au 14 5 2 1 2 F dxz 2.353 2 2 1 14 + 2235 149 1 Au 15 5 2 2 2 F dx2-y2 2.353 2 2 1 15 + 2236 150 1 Au 1 6 0 0 1 F s 6.557 2 2 1 16 + 2237 150 1 Au 2 6 0 0 2 F s 4.181 2 2 1 17 + 2238 150 1 Au 3 6 1 -1 1 F py 6.893 2 2 1 18 + 2239 150 1 Au 4 6 1 0 1 F pz 6.893 2 2 1 19 + 2240 150 1 Au 5 6 1 1 1 F px 6.893 2 2 1 20 + 2241 150 1 Au 6 5 2 -2 1 F dxy 6.237 2 2 1 21 + 2242 150 1 Au 7 5 2 -1 1 F dyz 6.237 2 2 1 22 + 2243 150 1 Au 8 5 2 0 1 F dz2 6.237 2 2 1 23 + 2244 150 1 Au 9 5 2 1 1 F dxz 6.237 2 2 1 24 + 2245 150 1 Au 10 5 2 2 1 F dx2-y2 6.237 2 2 1 25 + 2246 150 1 Au 11 5 2 -2 2 F dxy 2.353 2 2 1 26 + 2247 150 1 Au 12 5 2 -1 2 F dyz 2.353 2 2 1 27 + 2248 150 1 Au 13 5 2 0 2 F dz2 2.353 2 2 1 28 + 2249 150 1 Au 14 5 2 1 2 F dxz 2.353 2 2 1 29 + 2250 150 1 Au 15 5 2 2 2 F dx2-y2 2.353 2 2 1 30 + 2251 151 1 Au 1 6 0 0 1 F s 6.557 2 2 1 31 + 2252 151 1 Au 2 6 0 0 2 F s 4.181 2 2 1 32 + 2253 151 1 Au 3 6 1 -1 1 F py 6.893 2 2 1 33 + 2254 151 1 Au 4 6 1 0 1 F pz 6.893 2 2 1 34 + 2255 151 1 Au 5 6 1 1 1 F px 6.893 2 2 1 35 + 2256 151 1 Au 6 5 2 -2 1 F dxy 6.237 2 2 1 36 + 2257 151 1 Au 7 5 2 -1 1 F dyz 6.237 2 2 1 37 + 2258 151 1 Au 8 5 2 0 1 F dz2 6.237 2 2 1 38 + 2259 151 1 Au 9 5 2 1 1 F dxz 6.237 2 2 1 39 + 2260 151 1 Au 10 5 2 2 1 F dx2-y2 6.237 2 2 1 40 + 2261 151 1 Au 11 5 2 -2 2 F dxy 2.353 2 2 1 41 + 2262 151 1 Au 12 5 2 -1 2 F dyz 2.353 2 2 1 42 + 2263 151 1 Au 13 5 2 0 2 F dz2 2.353 2 2 1 43 + 2264 151 1 Au 14 5 2 1 2 F dxz 2.353 2 2 1 44 + 2265 151 1 Au 15 5 2 2 2 F dx2-y2 2.353 2 2 1 45 + 2266 152 1 Au 1 6 0 0 1 F s 6.557 2 2 1 46 + 2267 152 1 Au 2 6 0 0 2 F s 4.181 2 2 1 47 + 2268 152 1 Au 3 6 1 -1 1 F py 6.893 2 2 1 48 + 2269 152 1 Au 4 6 1 0 1 F pz 6.893 2 2 1 49 + 2270 152 1 Au 5 6 1 1 1 F px 6.893 2 2 1 50 + 2271 152 1 Au 6 5 2 -2 1 F dxy 6.237 2 2 1 51 + 2272 152 1 Au 7 5 2 -1 1 F dyz 6.237 2 2 1 52 + 2273 152 1 Au 8 5 2 0 1 F dz2 6.237 2 2 1 53 + 2274 152 1 Au 9 5 2 1 1 F dxz 6.237 2 2 1 54 + 2275 152 1 Au 10 5 2 2 1 F dx2-y2 6.237 2 2 1 55 + 2276 152 1 Au 11 5 2 -2 2 F dxy 2.353 2 2 1 56 + 2277 152 1 Au 12 5 2 -1 2 F dyz 2.353 2 2 1 57 + 2278 152 1 Au 13 5 2 0 2 F dz2 2.353 2 2 1 58 + 2279 152 1 Au 14 5 2 1 2 F dxz 2.353 2 2 1 59 + 2280 152 1 Au 15 5 2 2 2 F dx2-y2 2.353 2 2 1 60 + 2281 153 1 Au 1 6 0 0 1 F s 6.557 -2 2 1 1 + 2282 153 1 Au 2 6 0 0 2 F s 4.181 -2 2 1 2 + 2283 153 1 Au 3 6 1 -1 1 F py 6.893 -2 2 1 3 + 2284 153 1 Au 4 6 1 0 1 F pz 6.893 -2 2 1 4 + 2285 153 1 Au 5 6 1 1 1 F px 6.893 -2 2 1 5 + 2286 153 1 Au 6 5 2 -2 1 F dxy 6.237 -2 2 1 6 + 2287 153 1 Au 7 5 2 -1 1 F dyz 6.237 -2 2 1 7 + 2288 153 1 Au 8 5 2 0 1 F dz2 6.237 -2 2 1 8 + 2289 153 1 Au 9 5 2 1 1 F dxz 6.237 -2 2 1 9 + 2290 153 1 Au 10 5 2 2 1 F dx2-y2 6.237 -2 2 1 10 + 2291 153 1 Au 11 5 2 -2 2 F dxy 2.353 -2 2 1 11 + 2292 153 1 Au 12 5 2 -1 2 F dyz 2.353 -2 2 1 12 + 2293 153 1 Au 13 5 2 0 2 F dz2 2.353 -2 2 1 13 + 2294 153 1 Au 14 5 2 1 2 F dxz 2.353 -2 2 1 14 + 2295 153 1 Au 15 5 2 2 2 F dx2-y2 2.353 -2 2 1 15 + 2296 154 1 Au 1 6 0 0 1 F s 6.557 -2 2 1 16 + 2297 154 1 Au 2 6 0 0 2 F s 4.181 -2 2 1 17 + 2298 154 1 Au 3 6 1 -1 1 F py 6.893 -2 2 1 18 + 2299 154 1 Au 4 6 1 0 1 F pz 6.893 -2 2 1 19 + 2300 154 1 Au 5 6 1 1 1 F px 6.893 -2 2 1 20 + 2301 154 1 Au 6 5 2 -2 1 F dxy 6.237 -2 2 1 21 + 2302 154 1 Au 7 5 2 -1 1 F dyz 6.237 -2 2 1 22 + 2303 154 1 Au 8 5 2 0 1 F dz2 6.237 -2 2 1 23 + 2304 154 1 Au 9 5 2 1 1 F dxz 6.237 -2 2 1 24 + 2305 154 1 Au 10 5 2 2 1 F dx2-y2 6.237 -2 2 1 25 + 2306 154 1 Au 11 5 2 -2 2 F dxy 2.353 -2 2 1 26 + 2307 154 1 Au 12 5 2 -1 2 F dyz 2.353 -2 2 1 27 + 2308 154 1 Au 13 5 2 0 2 F dz2 2.353 -2 2 1 28 + 2309 154 1 Au 14 5 2 1 2 F dxz 2.353 -2 2 1 29 + 2310 154 1 Au 15 5 2 2 2 F dx2-y2 2.353 -2 2 1 30 + 2311 155 1 Au 1 6 0 0 1 F s 6.557 -2 2 1 31 + 2312 155 1 Au 2 6 0 0 2 F s 4.181 -2 2 1 32 + 2313 155 1 Au 3 6 1 -1 1 F py 6.893 -2 2 1 33 + 2314 155 1 Au 4 6 1 0 1 F pz 6.893 -2 2 1 34 + 2315 155 1 Au 5 6 1 1 1 F px 6.893 -2 2 1 35 + 2316 155 1 Au 6 5 2 -2 1 F dxy 6.237 -2 2 1 36 + 2317 155 1 Au 7 5 2 -1 1 F dyz 6.237 -2 2 1 37 + 2318 155 1 Au 8 5 2 0 1 F dz2 6.237 -2 2 1 38 + 2319 155 1 Au 9 5 2 1 1 F dxz 6.237 -2 2 1 39 + 2320 155 1 Au 10 5 2 2 1 F dx2-y2 6.237 -2 2 1 40 + 2321 155 1 Au 11 5 2 -2 2 F dxy 2.353 -2 2 1 41 + 2322 155 1 Au 12 5 2 -1 2 F dyz 2.353 -2 2 1 42 + 2323 155 1 Au 13 5 2 0 2 F dz2 2.353 -2 2 1 43 + 2324 155 1 Au 14 5 2 1 2 F dxz 2.353 -2 2 1 44 + 2325 155 1 Au 15 5 2 2 2 F dx2-y2 2.353 -2 2 1 45 + 2326 156 1 Au 1 6 0 0 1 F s 6.557 -2 2 1 46 + 2327 156 1 Au 2 6 0 0 2 F s 4.181 -2 2 1 47 + 2328 156 1 Au 3 6 1 -1 1 F py 6.893 -2 2 1 48 + 2329 156 1 Au 4 6 1 0 1 F pz 6.893 -2 2 1 49 + 2330 156 1 Au 5 6 1 1 1 F px 6.893 -2 2 1 50 + 2331 156 1 Au 6 5 2 -2 1 F dxy 6.237 -2 2 1 51 + 2332 156 1 Au 7 5 2 -1 1 F dyz 6.237 -2 2 1 52 + 2333 156 1 Au 8 5 2 0 1 F dz2 6.237 -2 2 1 53 + 2334 156 1 Au 9 5 2 1 1 F dxz 6.237 -2 2 1 54 + 2335 156 1 Au 10 5 2 2 1 F dx2-y2 6.237 -2 2 1 55 + 2336 156 1 Au 11 5 2 -2 2 F dxy 2.353 -2 2 1 56 + 2337 156 1 Au 12 5 2 -1 2 F dyz 2.353 -2 2 1 57 + 2338 156 1 Au 13 5 2 0 2 F dz2 2.353 -2 2 1 58 + 2339 156 1 Au 14 5 2 1 2 F dxz 2.353 -2 2 1 59 + 2340 156 1 Au 15 5 2 2 2 F dx2-y2 2.353 -2 2 1 60 + 2341 157 1 Au 1 6 0 0 1 F s 6.557 -1 2 1 1 + 2342 157 1 Au 2 6 0 0 2 F s 4.181 -1 2 1 2 + 2343 157 1 Au 3 6 1 -1 1 F py 6.893 -1 2 1 3 + 2344 157 1 Au 4 6 1 0 1 F pz 6.893 -1 2 1 4 + 2345 157 1 Au 5 6 1 1 1 F px 6.893 -1 2 1 5 + 2346 157 1 Au 6 5 2 -2 1 F dxy 6.237 -1 2 1 6 + 2347 157 1 Au 7 5 2 -1 1 F dyz 6.237 -1 2 1 7 + 2348 157 1 Au 8 5 2 0 1 F dz2 6.237 -1 2 1 8 + 2349 157 1 Au 9 5 2 1 1 F dxz 6.237 -1 2 1 9 + 2350 157 1 Au 10 5 2 2 1 F dx2-y2 6.237 -1 2 1 10 + 2351 157 1 Au 11 5 2 -2 2 F dxy 2.353 -1 2 1 11 + 2352 157 1 Au 12 5 2 -1 2 F dyz 2.353 -1 2 1 12 + 2353 157 1 Au 13 5 2 0 2 F dz2 2.353 -1 2 1 13 + 2354 157 1 Au 14 5 2 1 2 F dxz 2.353 -1 2 1 14 + 2355 157 1 Au 15 5 2 2 2 F dx2-y2 2.353 -1 2 1 15 + 2356 158 1 Au 1 6 0 0 1 F s 6.557 -1 2 1 16 + 2357 158 1 Au 2 6 0 0 2 F s 4.181 -1 2 1 17 + 2358 158 1 Au 3 6 1 -1 1 F py 6.893 -1 2 1 18 + 2359 158 1 Au 4 6 1 0 1 F pz 6.893 -1 2 1 19 + 2360 158 1 Au 5 6 1 1 1 F px 6.893 -1 2 1 20 + 2361 158 1 Au 6 5 2 -2 1 F dxy 6.237 -1 2 1 21 + 2362 158 1 Au 7 5 2 -1 1 F dyz 6.237 -1 2 1 22 + 2363 158 1 Au 8 5 2 0 1 F dz2 6.237 -1 2 1 23 + 2364 158 1 Au 9 5 2 1 1 F dxz 6.237 -1 2 1 24 + 2365 158 1 Au 10 5 2 2 1 F dx2-y2 6.237 -1 2 1 25 + 2366 158 1 Au 11 5 2 -2 2 F dxy 2.353 -1 2 1 26 + 2367 158 1 Au 12 5 2 -1 2 F dyz 2.353 -1 2 1 27 + 2368 158 1 Au 13 5 2 0 2 F dz2 2.353 -1 2 1 28 + 2369 158 1 Au 14 5 2 1 2 F dxz 2.353 -1 2 1 29 + 2370 158 1 Au 15 5 2 2 2 F dx2-y2 2.353 -1 2 1 30 + 2371 159 1 Au 1 6 0 0 1 F s 6.557 -1 2 1 31 + 2372 159 1 Au 2 6 0 0 2 F s 4.181 -1 2 1 32 + 2373 159 1 Au 3 6 1 -1 1 F py 6.893 -1 2 1 33 + 2374 159 1 Au 4 6 1 0 1 F pz 6.893 -1 2 1 34 + 2375 159 1 Au 5 6 1 1 1 F px 6.893 -1 2 1 35 + 2376 159 1 Au 6 5 2 -2 1 F dxy 6.237 -1 2 1 36 + 2377 159 1 Au 7 5 2 -1 1 F dyz 6.237 -1 2 1 37 + 2378 159 1 Au 8 5 2 0 1 F dz2 6.237 -1 2 1 38 + 2379 159 1 Au 9 5 2 1 1 F dxz 6.237 -1 2 1 39 + 2380 159 1 Au 10 5 2 2 1 F dx2-y2 6.237 -1 2 1 40 + 2381 159 1 Au 11 5 2 -2 2 F dxy 2.353 -1 2 1 41 + 2382 159 1 Au 12 5 2 -1 2 F dyz 2.353 -1 2 1 42 + 2383 159 1 Au 13 5 2 0 2 F dz2 2.353 -1 2 1 43 + 2384 159 1 Au 14 5 2 1 2 F dxz 2.353 -1 2 1 44 + 2385 159 1 Au 15 5 2 2 2 F dx2-y2 2.353 -1 2 1 45 + 2386 160 1 Au 1 6 0 0 1 F s 6.557 -1 2 1 46 + 2387 160 1 Au 2 6 0 0 2 F s 4.181 -1 2 1 47 + 2388 160 1 Au 3 6 1 -1 1 F py 6.893 -1 2 1 48 + 2389 160 1 Au 4 6 1 0 1 F pz 6.893 -1 2 1 49 + 2390 160 1 Au 5 6 1 1 1 F px 6.893 -1 2 1 50 + 2391 160 1 Au 6 5 2 -2 1 F dxy 6.237 -1 2 1 51 + 2392 160 1 Au 7 5 2 -1 1 F dyz 6.237 -1 2 1 52 + 2393 160 1 Au 8 5 2 0 1 F dz2 6.237 -1 2 1 53 + 2394 160 1 Au 9 5 2 1 1 F dxz 6.237 -1 2 1 54 + 2395 160 1 Au 10 5 2 2 1 F dx2-y2 6.237 -1 2 1 55 + 2396 160 1 Au 11 5 2 -2 2 F dxy 2.353 -1 2 1 56 + 2397 160 1 Au 12 5 2 -1 2 F dyz 2.353 -1 2 1 57 + 2398 160 1 Au 13 5 2 0 2 F dz2 2.353 -1 2 1 58 + 2399 160 1 Au 14 5 2 1 2 F dxz 2.353 -1 2 1 59 + 2400 160 1 Au 15 5 2 2 2 F dx2-y2 2.353 -1 2 1 60 + 2401 161 1 Au 1 6 0 0 1 F s 6.557 0 -2 1 1 + 2402 161 1 Au 2 6 0 0 2 F s 4.181 0 -2 1 2 + 2403 161 1 Au 3 6 1 -1 1 F py 6.893 0 -2 1 3 + 2404 161 1 Au 4 6 1 0 1 F pz 6.893 0 -2 1 4 + 2405 161 1 Au 5 6 1 1 1 F px 6.893 0 -2 1 5 + 2406 161 1 Au 6 5 2 -2 1 F dxy 6.237 0 -2 1 6 + 2407 161 1 Au 7 5 2 -1 1 F dyz 6.237 0 -2 1 7 + 2408 161 1 Au 8 5 2 0 1 F dz2 6.237 0 -2 1 8 + 2409 161 1 Au 9 5 2 1 1 F dxz 6.237 0 -2 1 9 + 2410 161 1 Au 10 5 2 2 1 F dx2-y2 6.237 0 -2 1 10 + 2411 161 1 Au 11 5 2 -2 2 F dxy 2.353 0 -2 1 11 + 2412 161 1 Au 12 5 2 -1 2 F dyz 2.353 0 -2 1 12 + 2413 161 1 Au 13 5 2 0 2 F dz2 2.353 0 -2 1 13 + 2414 161 1 Au 14 5 2 1 2 F dxz 2.353 0 -2 1 14 + 2415 161 1 Au 15 5 2 2 2 F dx2-y2 2.353 0 -2 1 15 + 2416 162 1 Au 1 6 0 0 1 F s 6.557 0 -2 1 16 + 2417 162 1 Au 2 6 0 0 2 F s 4.181 0 -2 1 17 + 2418 162 1 Au 3 6 1 -1 1 F py 6.893 0 -2 1 18 + 2419 162 1 Au 4 6 1 0 1 F pz 6.893 0 -2 1 19 + 2420 162 1 Au 5 6 1 1 1 F px 6.893 0 -2 1 20 + 2421 162 1 Au 6 5 2 -2 1 F dxy 6.237 0 -2 1 21 + 2422 162 1 Au 7 5 2 -1 1 F dyz 6.237 0 -2 1 22 + 2423 162 1 Au 8 5 2 0 1 F dz2 6.237 0 -2 1 23 + 2424 162 1 Au 9 5 2 1 1 F dxz 6.237 0 -2 1 24 + 2425 162 1 Au 10 5 2 2 1 F dx2-y2 6.237 0 -2 1 25 + 2426 162 1 Au 11 5 2 -2 2 F dxy 2.353 0 -2 1 26 + 2427 162 1 Au 12 5 2 -1 2 F dyz 2.353 0 -2 1 27 + 2428 162 1 Au 13 5 2 0 2 F dz2 2.353 0 -2 1 28 + 2429 162 1 Au 14 5 2 1 2 F dxz 2.353 0 -2 1 29 + 2430 162 1 Au 15 5 2 2 2 F dx2-y2 2.353 0 -2 1 30 + 2431 163 1 Au 1 6 0 0 1 F s 6.557 0 -2 1 31 + 2432 163 1 Au 2 6 0 0 2 F s 4.181 0 -2 1 32 + 2433 163 1 Au 3 6 1 -1 1 F py 6.893 0 -2 1 33 + 2434 163 1 Au 4 6 1 0 1 F pz 6.893 0 -2 1 34 + 2435 163 1 Au 5 6 1 1 1 F px 6.893 0 -2 1 35 + 2436 163 1 Au 6 5 2 -2 1 F dxy 6.237 0 -2 1 36 + 2437 163 1 Au 7 5 2 -1 1 F dyz 6.237 0 -2 1 37 + 2438 163 1 Au 8 5 2 0 1 F dz2 6.237 0 -2 1 38 + 2439 163 1 Au 9 5 2 1 1 F dxz 6.237 0 -2 1 39 + 2440 163 1 Au 10 5 2 2 1 F dx2-y2 6.237 0 -2 1 40 + 2441 163 1 Au 11 5 2 -2 2 F dxy 2.353 0 -2 1 41 + 2442 163 1 Au 12 5 2 -1 2 F dyz 2.353 0 -2 1 42 + 2443 163 1 Au 13 5 2 0 2 F dz2 2.353 0 -2 1 43 + 2444 163 1 Au 14 5 2 1 2 F dxz 2.353 0 -2 1 44 + 2445 163 1 Au 15 5 2 2 2 F dx2-y2 2.353 0 -2 1 45 + 2446 164 1 Au 1 6 0 0 1 F s 6.557 0 -2 1 46 + 2447 164 1 Au 2 6 0 0 2 F s 4.181 0 -2 1 47 + 2448 164 1 Au 3 6 1 -1 1 F py 6.893 0 -2 1 48 + 2449 164 1 Au 4 6 1 0 1 F pz 6.893 0 -2 1 49 + 2450 164 1 Au 5 6 1 1 1 F px 6.893 0 -2 1 50 + 2451 164 1 Au 6 5 2 -2 1 F dxy 6.237 0 -2 1 51 + 2452 164 1 Au 7 5 2 -1 1 F dyz 6.237 0 -2 1 52 + 2453 164 1 Au 8 5 2 0 1 F dz2 6.237 0 -2 1 53 + 2454 164 1 Au 9 5 2 1 1 F dxz 6.237 0 -2 1 54 + 2455 164 1 Au 10 5 2 2 1 F dx2-y2 6.237 0 -2 1 55 + 2456 164 1 Au 11 5 2 -2 2 F dxy 2.353 0 -2 1 56 + 2457 164 1 Au 12 5 2 -1 2 F dyz 2.353 0 -2 1 57 + 2458 164 1 Au 13 5 2 0 2 F dz2 2.353 0 -2 1 58 + 2459 164 1 Au 14 5 2 1 2 F dxz 2.353 0 -2 1 59 + 2460 164 1 Au 15 5 2 2 2 F dx2-y2 2.353 0 -2 1 60 + 2461 165 1 Au 1 6 0 0 1 F s 6.557 1 -2 1 1 + 2462 165 1 Au 2 6 0 0 2 F s 4.181 1 -2 1 2 + 2463 165 1 Au 3 6 1 -1 1 F py 6.893 1 -2 1 3 + 2464 165 1 Au 4 6 1 0 1 F pz 6.893 1 -2 1 4 + 2465 165 1 Au 5 6 1 1 1 F px 6.893 1 -2 1 5 + 2466 165 1 Au 6 5 2 -2 1 F dxy 6.237 1 -2 1 6 + 2467 165 1 Au 7 5 2 -1 1 F dyz 6.237 1 -2 1 7 + 2468 165 1 Au 8 5 2 0 1 F dz2 6.237 1 -2 1 8 + 2469 165 1 Au 9 5 2 1 1 F dxz 6.237 1 -2 1 9 + 2470 165 1 Au 10 5 2 2 1 F dx2-y2 6.237 1 -2 1 10 + 2471 165 1 Au 11 5 2 -2 2 F dxy 2.353 1 -2 1 11 + 2472 165 1 Au 12 5 2 -1 2 F dyz 2.353 1 -2 1 12 + 2473 165 1 Au 13 5 2 0 2 F dz2 2.353 1 -2 1 13 + 2474 165 1 Au 14 5 2 1 2 F dxz 2.353 1 -2 1 14 + 2475 165 1 Au 15 5 2 2 2 F dx2-y2 2.353 1 -2 1 15 + 2476 166 1 Au 1 6 0 0 1 F s 6.557 1 -2 1 16 + 2477 166 1 Au 2 6 0 0 2 F s 4.181 1 -2 1 17 + 2478 166 1 Au 3 6 1 -1 1 F py 6.893 1 -2 1 18 + 2479 166 1 Au 4 6 1 0 1 F pz 6.893 1 -2 1 19 + 2480 166 1 Au 5 6 1 1 1 F px 6.893 1 -2 1 20 + 2481 166 1 Au 6 5 2 -2 1 F dxy 6.237 1 -2 1 21 + 2482 166 1 Au 7 5 2 -1 1 F dyz 6.237 1 -2 1 22 + 2483 166 1 Au 8 5 2 0 1 F dz2 6.237 1 -2 1 23 + 2484 166 1 Au 9 5 2 1 1 F dxz 6.237 1 -2 1 24 + 2485 166 1 Au 10 5 2 2 1 F dx2-y2 6.237 1 -2 1 25 + 2486 166 1 Au 11 5 2 -2 2 F dxy 2.353 1 -2 1 26 + 2487 166 1 Au 12 5 2 -1 2 F dyz 2.353 1 -2 1 27 + 2488 166 1 Au 13 5 2 0 2 F dz2 2.353 1 -2 1 28 + 2489 166 1 Au 14 5 2 1 2 F dxz 2.353 1 -2 1 29 + 2490 166 1 Au 15 5 2 2 2 F dx2-y2 2.353 1 -2 1 30 + 2491 167 1 Au 1 6 0 0 1 F s 6.557 1 -2 1 31 + 2492 167 1 Au 2 6 0 0 2 F s 4.181 1 -2 1 32 + 2493 167 1 Au 3 6 1 -1 1 F py 6.893 1 -2 1 33 + 2494 167 1 Au 4 6 1 0 1 F pz 6.893 1 -2 1 34 + 2495 167 1 Au 5 6 1 1 1 F px 6.893 1 -2 1 35 + 2496 167 1 Au 6 5 2 -2 1 F dxy 6.237 1 -2 1 36 + 2497 167 1 Au 7 5 2 -1 1 F dyz 6.237 1 -2 1 37 + 2498 167 1 Au 8 5 2 0 1 F dz2 6.237 1 -2 1 38 + 2499 167 1 Au 9 5 2 1 1 F dxz 6.237 1 -2 1 39 + 2500 167 1 Au 10 5 2 2 1 F dx2-y2 6.237 1 -2 1 40 + 2501 167 1 Au 11 5 2 -2 2 F dxy 2.353 1 -2 1 41 + 2502 167 1 Au 12 5 2 -1 2 F dyz 2.353 1 -2 1 42 + 2503 167 1 Au 13 5 2 0 2 F dz2 2.353 1 -2 1 43 + 2504 167 1 Au 14 5 2 1 2 F dxz 2.353 1 -2 1 44 + 2505 167 1 Au 15 5 2 2 2 F dx2-y2 2.353 1 -2 1 45 + 2506 168 1 Au 1 6 0 0 1 F s 6.557 1 -2 1 46 + 2507 168 1 Au 2 6 0 0 2 F s 4.181 1 -2 1 47 + 2508 168 1 Au 3 6 1 -1 1 F py 6.893 1 -2 1 48 + 2509 168 1 Au 4 6 1 0 1 F pz 6.893 1 -2 1 49 + 2510 168 1 Au 5 6 1 1 1 F px 6.893 1 -2 1 50 + 2511 168 1 Au 6 5 2 -2 1 F dxy 6.237 1 -2 1 51 + 2512 168 1 Au 7 5 2 -1 1 F dyz 6.237 1 -2 1 52 + 2513 168 1 Au 8 5 2 0 1 F dz2 6.237 1 -2 1 53 + 2514 168 1 Au 9 5 2 1 1 F dxz 6.237 1 -2 1 54 + 2515 168 1 Au 10 5 2 2 1 F dx2-y2 6.237 1 -2 1 55 + 2516 168 1 Au 11 5 2 -2 2 F dxy 2.353 1 -2 1 56 + 2517 168 1 Au 12 5 2 -1 2 F dyz 2.353 1 -2 1 57 + 2518 168 1 Au 13 5 2 0 2 F dz2 2.353 1 -2 1 58 + 2519 168 1 Au 14 5 2 1 2 F dxz 2.353 1 -2 1 59 + 2520 168 1 Au 15 5 2 2 2 F dx2-y2 2.353 1 -2 1 60 + 2521 169 1 Au 1 6 0 0 1 F s 6.557 2 -2 1 1 + 2522 169 1 Au 2 6 0 0 2 F s 4.181 2 -2 1 2 + 2523 169 1 Au 3 6 1 -1 1 F py 6.893 2 -2 1 3 + 2524 169 1 Au 4 6 1 0 1 F pz 6.893 2 -2 1 4 + 2525 169 1 Au 5 6 1 1 1 F px 6.893 2 -2 1 5 + 2526 169 1 Au 6 5 2 -2 1 F dxy 6.237 2 -2 1 6 + 2527 169 1 Au 7 5 2 -1 1 F dyz 6.237 2 -2 1 7 + 2528 169 1 Au 8 5 2 0 1 F dz2 6.237 2 -2 1 8 + 2529 169 1 Au 9 5 2 1 1 F dxz 6.237 2 -2 1 9 + 2530 169 1 Au 10 5 2 2 1 F dx2-y2 6.237 2 -2 1 10 + 2531 169 1 Au 11 5 2 -2 2 F dxy 2.353 2 -2 1 11 + 2532 169 1 Au 12 5 2 -1 2 F dyz 2.353 2 -2 1 12 + 2533 169 1 Au 13 5 2 0 2 F dz2 2.353 2 -2 1 13 + 2534 169 1 Au 14 5 2 1 2 F dxz 2.353 2 -2 1 14 + 2535 169 1 Au 15 5 2 2 2 F dx2-y2 2.353 2 -2 1 15 + 2536 170 1 Au 1 6 0 0 1 F s 6.557 2 -2 1 16 + 2537 170 1 Au 2 6 0 0 2 F s 4.181 2 -2 1 17 + 2538 170 1 Au 3 6 1 -1 1 F py 6.893 2 -2 1 18 + 2539 170 1 Au 4 6 1 0 1 F pz 6.893 2 -2 1 19 + 2540 170 1 Au 5 6 1 1 1 F px 6.893 2 -2 1 20 + 2541 170 1 Au 6 5 2 -2 1 F dxy 6.237 2 -2 1 21 + 2542 170 1 Au 7 5 2 -1 1 F dyz 6.237 2 -2 1 22 + 2543 170 1 Au 8 5 2 0 1 F dz2 6.237 2 -2 1 23 + 2544 170 1 Au 9 5 2 1 1 F dxz 6.237 2 -2 1 24 + 2545 170 1 Au 10 5 2 2 1 F dx2-y2 6.237 2 -2 1 25 + 2546 170 1 Au 11 5 2 -2 2 F dxy 2.353 2 -2 1 26 + 2547 170 1 Au 12 5 2 -1 2 F dyz 2.353 2 -2 1 27 + 2548 170 1 Au 13 5 2 0 2 F dz2 2.353 2 -2 1 28 + 2549 170 1 Au 14 5 2 1 2 F dxz 2.353 2 -2 1 29 + 2550 170 1 Au 15 5 2 2 2 F dx2-y2 2.353 2 -2 1 30 + 2551 171 1 Au 1 6 0 0 1 F s 6.557 2 -2 1 31 + 2552 171 1 Au 2 6 0 0 2 F s 4.181 2 -2 1 32 + 2553 171 1 Au 3 6 1 -1 1 F py 6.893 2 -2 1 33 + 2554 171 1 Au 4 6 1 0 1 F pz 6.893 2 -2 1 34 + 2555 171 1 Au 5 6 1 1 1 F px 6.893 2 -2 1 35 + 2556 171 1 Au 6 5 2 -2 1 F dxy 6.237 2 -2 1 36 + 2557 171 1 Au 7 5 2 -1 1 F dyz 6.237 2 -2 1 37 + 2558 171 1 Au 8 5 2 0 1 F dz2 6.237 2 -2 1 38 + 2559 171 1 Au 9 5 2 1 1 F dxz 6.237 2 -2 1 39 + 2560 171 1 Au 10 5 2 2 1 F dx2-y2 6.237 2 -2 1 40 + 2561 171 1 Au 11 5 2 -2 2 F dxy 2.353 2 -2 1 41 + 2562 171 1 Au 12 5 2 -1 2 F dyz 2.353 2 -2 1 42 + 2563 171 1 Au 13 5 2 0 2 F dz2 2.353 2 -2 1 43 + 2564 171 1 Au 14 5 2 1 2 F dxz 2.353 2 -2 1 44 + 2565 171 1 Au 15 5 2 2 2 F dx2-y2 2.353 2 -2 1 45 + 2566 172 1 Au 1 6 0 0 1 F s 6.557 2 -2 1 46 + 2567 172 1 Au 2 6 0 0 2 F s 4.181 2 -2 1 47 + 2568 172 1 Au 3 6 1 -1 1 F py 6.893 2 -2 1 48 + 2569 172 1 Au 4 6 1 0 1 F pz 6.893 2 -2 1 49 + 2570 172 1 Au 5 6 1 1 1 F px 6.893 2 -2 1 50 + 2571 172 1 Au 6 5 2 -2 1 F dxy 6.237 2 -2 1 51 + 2572 172 1 Au 7 5 2 -1 1 F dyz 6.237 2 -2 1 52 + 2573 172 1 Au 8 5 2 0 1 F dz2 6.237 2 -2 1 53 + 2574 172 1 Au 9 5 2 1 1 F dxz 6.237 2 -2 1 54 + 2575 172 1 Au 10 5 2 2 1 F dx2-y2 6.237 2 -2 1 55 + 2576 172 1 Au 11 5 2 -2 2 F dxy 2.353 2 -2 1 56 + 2577 172 1 Au 12 5 2 -1 2 F dyz 2.353 2 -2 1 57 + 2578 172 1 Au 13 5 2 0 2 F dz2 2.353 2 -2 1 58 + 2579 172 1 Au 14 5 2 1 2 F dxz 2.353 2 -2 1 59 + 2580 172 1 Au 15 5 2 2 2 F dx2-y2 2.353 2 -2 1 60 + 2581 173 1 Au 1 6 0 0 1 F s 6.557 -2 -2 1 1 + 2582 173 1 Au 2 6 0 0 2 F s 4.181 -2 -2 1 2 + 2583 173 1 Au 3 6 1 -1 1 F py 6.893 -2 -2 1 3 + 2584 173 1 Au 4 6 1 0 1 F pz 6.893 -2 -2 1 4 + 2585 173 1 Au 5 6 1 1 1 F px 6.893 -2 -2 1 5 + 2586 173 1 Au 6 5 2 -2 1 F dxy 6.237 -2 -2 1 6 + 2587 173 1 Au 7 5 2 -1 1 F dyz 6.237 -2 -2 1 7 + 2588 173 1 Au 8 5 2 0 1 F dz2 6.237 -2 -2 1 8 + 2589 173 1 Au 9 5 2 1 1 F dxz 6.237 -2 -2 1 9 + 2590 173 1 Au 10 5 2 2 1 F dx2-y2 6.237 -2 -2 1 10 + 2591 173 1 Au 11 5 2 -2 2 F dxy 2.353 -2 -2 1 11 + 2592 173 1 Au 12 5 2 -1 2 F dyz 2.353 -2 -2 1 12 + 2593 173 1 Au 13 5 2 0 2 F dz2 2.353 -2 -2 1 13 + 2594 173 1 Au 14 5 2 1 2 F dxz 2.353 -2 -2 1 14 + 2595 173 1 Au 15 5 2 2 2 F dx2-y2 2.353 -2 -2 1 15 + 2596 174 1 Au 1 6 0 0 1 F s 6.557 -2 -2 1 16 + 2597 174 1 Au 2 6 0 0 2 F s 4.181 -2 -2 1 17 + 2598 174 1 Au 3 6 1 -1 1 F py 6.893 -2 -2 1 18 + 2599 174 1 Au 4 6 1 0 1 F pz 6.893 -2 -2 1 19 + 2600 174 1 Au 5 6 1 1 1 F px 6.893 -2 -2 1 20 + 2601 174 1 Au 6 5 2 -2 1 F dxy 6.237 -2 -2 1 21 + 2602 174 1 Au 7 5 2 -1 1 F dyz 6.237 -2 -2 1 22 + 2603 174 1 Au 8 5 2 0 1 F dz2 6.237 -2 -2 1 23 + 2604 174 1 Au 9 5 2 1 1 F dxz 6.237 -2 -2 1 24 + 2605 174 1 Au 10 5 2 2 1 F dx2-y2 6.237 -2 -2 1 25 + 2606 174 1 Au 11 5 2 -2 2 F dxy 2.353 -2 -2 1 26 + 2607 174 1 Au 12 5 2 -1 2 F dyz 2.353 -2 -2 1 27 + 2608 174 1 Au 13 5 2 0 2 F dz2 2.353 -2 -2 1 28 + 2609 174 1 Au 14 5 2 1 2 F dxz 2.353 -2 -2 1 29 + 2610 174 1 Au 15 5 2 2 2 F dx2-y2 2.353 -2 -2 1 30 + 2611 175 1 Au 1 6 0 0 1 F s 6.557 -2 -2 1 31 + 2612 175 1 Au 2 6 0 0 2 F s 4.181 -2 -2 1 32 + 2613 175 1 Au 3 6 1 -1 1 F py 6.893 -2 -2 1 33 + 2614 175 1 Au 4 6 1 0 1 F pz 6.893 -2 -2 1 34 + 2615 175 1 Au 5 6 1 1 1 F px 6.893 -2 -2 1 35 + 2616 175 1 Au 6 5 2 -2 1 F dxy 6.237 -2 -2 1 36 + 2617 175 1 Au 7 5 2 -1 1 F dyz 6.237 -2 -2 1 37 + 2618 175 1 Au 8 5 2 0 1 F dz2 6.237 -2 -2 1 38 + 2619 175 1 Au 9 5 2 1 1 F dxz 6.237 -2 -2 1 39 + 2620 175 1 Au 10 5 2 2 1 F dx2-y2 6.237 -2 -2 1 40 + 2621 175 1 Au 11 5 2 -2 2 F dxy 2.353 -2 -2 1 41 + 2622 175 1 Au 12 5 2 -1 2 F dyz 2.353 -2 -2 1 42 + 2623 175 1 Au 13 5 2 0 2 F dz2 2.353 -2 -2 1 43 + 2624 175 1 Au 14 5 2 1 2 F dxz 2.353 -2 -2 1 44 + 2625 175 1 Au 15 5 2 2 2 F dx2-y2 2.353 -2 -2 1 45 + 2626 176 1 Au 1 6 0 0 1 F s 6.557 -2 -2 1 46 + 2627 176 1 Au 2 6 0 0 2 F s 4.181 -2 -2 1 47 + 2628 176 1 Au 3 6 1 -1 1 F py 6.893 -2 -2 1 48 + 2629 176 1 Au 4 6 1 0 1 F pz 6.893 -2 -2 1 49 + 2630 176 1 Au 5 6 1 1 1 F px 6.893 -2 -2 1 50 + 2631 176 1 Au 6 5 2 -2 1 F dxy 6.237 -2 -2 1 51 + 2632 176 1 Au 7 5 2 -1 1 F dyz 6.237 -2 -2 1 52 + 2633 176 1 Au 8 5 2 0 1 F dz2 6.237 -2 -2 1 53 + 2634 176 1 Au 9 5 2 1 1 F dxz 6.237 -2 -2 1 54 + 2635 176 1 Au 10 5 2 2 1 F dx2-y2 6.237 -2 -2 1 55 + 2636 176 1 Au 11 5 2 -2 2 F dxy 2.353 -2 -2 1 56 + 2637 176 1 Au 12 5 2 -1 2 F dyz 2.353 -2 -2 1 57 + 2638 176 1 Au 13 5 2 0 2 F dz2 2.353 -2 -2 1 58 + 2639 176 1 Au 14 5 2 1 2 F dxz 2.353 -2 -2 1 59 + 2640 176 1 Au 15 5 2 2 2 F dx2-y2 2.353 -2 -2 1 60 + 2641 177 1 Au 1 6 0 0 1 F s 6.557 -1 -2 1 1 + 2642 177 1 Au 2 6 0 0 2 F s 4.181 -1 -2 1 2 + 2643 177 1 Au 3 6 1 -1 1 F py 6.893 -1 -2 1 3 + 2644 177 1 Au 4 6 1 0 1 F pz 6.893 -1 -2 1 4 + 2645 177 1 Au 5 6 1 1 1 F px 6.893 -1 -2 1 5 + 2646 177 1 Au 6 5 2 -2 1 F dxy 6.237 -1 -2 1 6 + 2647 177 1 Au 7 5 2 -1 1 F dyz 6.237 -1 -2 1 7 + 2648 177 1 Au 8 5 2 0 1 F dz2 6.237 -1 -2 1 8 + 2649 177 1 Au 9 5 2 1 1 F dxz 6.237 -1 -2 1 9 + 2650 177 1 Au 10 5 2 2 1 F dx2-y2 6.237 -1 -2 1 10 + 2651 177 1 Au 11 5 2 -2 2 F dxy 2.353 -1 -2 1 11 + 2652 177 1 Au 12 5 2 -1 2 F dyz 2.353 -1 -2 1 12 + 2653 177 1 Au 13 5 2 0 2 F dz2 2.353 -1 -2 1 13 + 2654 177 1 Au 14 5 2 1 2 F dxz 2.353 -1 -2 1 14 + 2655 177 1 Au 15 5 2 2 2 F dx2-y2 2.353 -1 -2 1 15 + 2656 178 1 Au 1 6 0 0 1 F s 6.557 -1 -2 1 16 + 2657 178 1 Au 2 6 0 0 2 F s 4.181 -1 -2 1 17 + 2658 178 1 Au 3 6 1 -1 1 F py 6.893 -1 -2 1 18 + 2659 178 1 Au 4 6 1 0 1 F pz 6.893 -1 -2 1 19 + 2660 178 1 Au 5 6 1 1 1 F px 6.893 -1 -2 1 20 + 2661 178 1 Au 6 5 2 -2 1 F dxy 6.237 -1 -2 1 21 + 2662 178 1 Au 7 5 2 -1 1 F dyz 6.237 -1 -2 1 22 + 2663 178 1 Au 8 5 2 0 1 F dz2 6.237 -1 -2 1 23 + 2664 178 1 Au 9 5 2 1 1 F dxz 6.237 -1 -2 1 24 + 2665 178 1 Au 10 5 2 2 1 F dx2-y2 6.237 -1 -2 1 25 + 2666 178 1 Au 11 5 2 -2 2 F dxy 2.353 -1 -2 1 26 + 2667 178 1 Au 12 5 2 -1 2 F dyz 2.353 -1 -2 1 27 + 2668 178 1 Au 13 5 2 0 2 F dz2 2.353 -1 -2 1 28 + 2669 178 1 Au 14 5 2 1 2 F dxz 2.353 -1 -2 1 29 + 2670 178 1 Au 15 5 2 2 2 F dx2-y2 2.353 -1 -2 1 30 + 2671 179 1 Au 1 6 0 0 1 F s 6.557 -1 -2 1 31 + 2672 179 1 Au 2 6 0 0 2 F s 4.181 -1 -2 1 32 + 2673 179 1 Au 3 6 1 -1 1 F py 6.893 -1 -2 1 33 + 2674 179 1 Au 4 6 1 0 1 F pz 6.893 -1 -2 1 34 + 2675 179 1 Au 5 6 1 1 1 F px 6.893 -1 -2 1 35 + 2676 179 1 Au 6 5 2 -2 1 F dxy 6.237 -1 -2 1 36 + 2677 179 1 Au 7 5 2 -1 1 F dyz 6.237 -1 -2 1 37 + 2678 179 1 Au 8 5 2 0 1 F dz2 6.237 -1 -2 1 38 + 2679 179 1 Au 9 5 2 1 1 F dxz 6.237 -1 -2 1 39 + 2680 179 1 Au 10 5 2 2 1 F dx2-y2 6.237 -1 -2 1 40 + 2681 179 1 Au 11 5 2 -2 2 F dxy 2.353 -1 -2 1 41 + 2682 179 1 Au 12 5 2 -1 2 F dyz 2.353 -1 -2 1 42 + 2683 179 1 Au 13 5 2 0 2 F dz2 2.353 -1 -2 1 43 + 2684 179 1 Au 14 5 2 1 2 F dxz 2.353 -1 -2 1 44 + 2685 179 1 Au 15 5 2 2 2 F dx2-y2 2.353 -1 -2 1 45 + 2686 180 1 Au 1 6 0 0 1 F s 6.557 -1 -2 1 46 + 2687 180 1 Au 2 6 0 0 2 F s 4.181 -1 -2 1 47 + 2688 180 1 Au 3 6 1 -1 1 F py 6.893 -1 -2 1 48 + 2689 180 1 Au 4 6 1 0 1 F pz 6.893 -1 -2 1 49 + 2690 180 1 Au 5 6 1 1 1 F px 6.893 -1 -2 1 50 + 2691 180 1 Au 6 5 2 -2 1 F dxy 6.237 -1 -2 1 51 + 2692 180 1 Au 7 5 2 -1 1 F dyz 6.237 -1 -2 1 52 + 2693 180 1 Au 8 5 2 0 1 F dz2 6.237 -1 -2 1 53 + 2694 180 1 Au 9 5 2 1 1 F dxz 6.237 -1 -2 1 54 + 2695 180 1 Au 10 5 2 2 1 F dx2-y2 6.237 -1 -2 1 55 + 2696 180 1 Au 11 5 2 -2 2 F dxy 2.353 -1 -2 1 56 + 2697 180 1 Au 12 5 2 -1 2 F dyz 2.353 -1 -2 1 57 + 2698 180 1 Au 13 5 2 0 2 F dz2 2.353 -1 -2 1 58 + 2699 180 1 Au 14 5 2 1 2 F dxz 2.353 -1 -2 1 59 + 2700 180 1 Au 15 5 2 2 2 F dx2-y2 2.353 -1 -2 1 60 + 2701 181 1 Au 1 6 0 0 1 F s 6.557 0 -1 1 1 + 2702 181 1 Au 2 6 0 0 2 F s 4.181 0 -1 1 2 + 2703 181 1 Au 3 6 1 -1 1 F py 6.893 0 -1 1 3 + 2704 181 1 Au 4 6 1 0 1 F pz 6.893 0 -1 1 4 + 2705 181 1 Au 5 6 1 1 1 F px 6.893 0 -1 1 5 + 2706 181 1 Au 6 5 2 -2 1 F dxy 6.237 0 -1 1 6 + 2707 181 1 Au 7 5 2 -1 1 F dyz 6.237 0 -1 1 7 + 2708 181 1 Au 8 5 2 0 1 F dz2 6.237 0 -1 1 8 + 2709 181 1 Au 9 5 2 1 1 F dxz 6.237 0 -1 1 9 + 2710 181 1 Au 10 5 2 2 1 F dx2-y2 6.237 0 -1 1 10 + 2711 181 1 Au 11 5 2 -2 2 F dxy 2.353 0 -1 1 11 + 2712 181 1 Au 12 5 2 -1 2 F dyz 2.353 0 -1 1 12 + 2713 181 1 Au 13 5 2 0 2 F dz2 2.353 0 -1 1 13 + 2714 181 1 Au 14 5 2 1 2 F dxz 2.353 0 -1 1 14 + 2715 181 1 Au 15 5 2 2 2 F dx2-y2 2.353 0 -1 1 15 + 2716 182 1 Au 1 6 0 0 1 F s 6.557 0 -1 1 16 + 2717 182 1 Au 2 6 0 0 2 F s 4.181 0 -1 1 17 + 2718 182 1 Au 3 6 1 -1 1 F py 6.893 0 -1 1 18 + 2719 182 1 Au 4 6 1 0 1 F pz 6.893 0 -1 1 19 + 2720 182 1 Au 5 6 1 1 1 F px 6.893 0 -1 1 20 + 2721 182 1 Au 6 5 2 -2 1 F dxy 6.237 0 -1 1 21 + 2722 182 1 Au 7 5 2 -1 1 F dyz 6.237 0 -1 1 22 + 2723 182 1 Au 8 5 2 0 1 F dz2 6.237 0 -1 1 23 + 2724 182 1 Au 9 5 2 1 1 F dxz 6.237 0 -1 1 24 + 2725 182 1 Au 10 5 2 2 1 F dx2-y2 6.237 0 -1 1 25 + 2726 182 1 Au 11 5 2 -2 2 F dxy 2.353 0 -1 1 26 + 2727 182 1 Au 12 5 2 -1 2 F dyz 2.353 0 -1 1 27 + 2728 182 1 Au 13 5 2 0 2 F dz2 2.353 0 -1 1 28 + 2729 182 1 Au 14 5 2 1 2 F dxz 2.353 0 -1 1 29 + 2730 182 1 Au 15 5 2 2 2 F dx2-y2 2.353 0 -1 1 30 + 2731 183 1 Au 1 6 0 0 1 F s 6.557 0 -1 1 31 + 2732 183 1 Au 2 6 0 0 2 F s 4.181 0 -1 1 32 + 2733 183 1 Au 3 6 1 -1 1 F py 6.893 0 -1 1 33 + 2734 183 1 Au 4 6 1 0 1 F pz 6.893 0 -1 1 34 + 2735 183 1 Au 5 6 1 1 1 F px 6.893 0 -1 1 35 + 2736 183 1 Au 6 5 2 -2 1 F dxy 6.237 0 -1 1 36 + 2737 183 1 Au 7 5 2 -1 1 F dyz 6.237 0 -1 1 37 + 2738 183 1 Au 8 5 2 0 1 F dz2 6.237 0 -1 1 38 + 2739 183 1 Au 9 5 2 1 1 F dxz 6.237 0 -1 1 39 + 2740 183 1 Au 10 5 2 2 1 F dx2-y2 6.237 0 -1 1 40 + 2741 183 1 Au 11 5 2 -2 2 F dxy 2.353 0 -1 1 41 + 2742 183 1 Au 12 5 2 -1 2 F dyz 2.353 0 -1 1 42 + 2743 183 1 Au 13 5 2 0 2 F dz2 2.353 0 -1 1 43 + 2744 183 1 Au 14 5 2 1 2 F dxz 2.353 0 -1 1 44 + 2745 183 1 Au 15 5 2 2 2 F dx2-y2 2.353 0 -1 1 45 + 2746 184 1 Au 1 6 0 0 1 F s 6.557 0 -1 1 46 + 2747 184 1 Au 2 6 0 0 2 F s 4.181 0 -1 1 47 + 2748 184 1 Au 3 6 1 -1 1 F py 6.893 0 -1 1 48 + 2749 184 1 Au 4 6 1 0 1 F pz 6.893 0 -1 1 49 + 2750 184 1 Au 5 6 1 1 1 F px 6.893 0 -1 1 50 + 2751 184 1 Au 6 5 2 -2 1 F dxy 6.237 0 -1 1 51 + 2752 184 1 Au 7 5 2 -1 1 F dyz 6.237 0 -1 1 52 + 2753 184 1 Au 8 5 2 0 1 F dz2 6.237 0 -1 1 53 + 2754 184 1 Au 9 5 2 1 1 F dxz 6.237 0 -1 1 54 + 2755 184 1 Au 10 5 2 2 1 F dx2-y2 6.237 0 -1 1 55 + 2756 184 1 Au 11 5 2 -2 2 F dxy 2.353 0 -1 1 56 + 2757 184 1 Au 12 5 2 -1 2 F dyz 2.353 0 -1 1 57 + 2758 184 1 Au 13 5 2 0 2 F dz2 2.353 0 -1 1 58 + 2759 184 1 Au 14 5 2 1 2 F dxz 2.353 0 -1 1 59 + 2760 184 1 Au 15 5 2 2 2 F dx2-y2 2.353 0 -1 1 60 + 2761 185 1 Au 1 6 0 0 1 F s 6.557 1 -1 1 1 + 2762 185 1 Au 2 6 0 0 2 F s 4.181 1 -1 1 2 + 2763 185 1 Au 3 6 1 -1 1 F py 6.893 1 -1 1 3 + 2764 185 1 Au 4 6 1 0 1 F pz 6.893 1 -1 1 4 + 2765 185 1 Au 5 6 1 1 1 F px 6.893 1 -1 1 5 + 2766 185 1 Au 6 5 2 -2 1 F dxy 6.237 1 -1 1 6 + 2767 185 1 Au 7 5 2 -1 1 F dyz 6.237 1 -1 1 7 + 2768 185 1 Au 8 5 2 0 1 F dz2 6.237 1 -1 1 8 + 2769 185 1 Au 9 5 2 1 1 F dxz 6.237 1 -1 1 9 + 2770 185 1 Au 10 5 2 2 1 F dx2-y2 6.237 1 -1 1 10 + 2771 185 1 Au 11 5 2 -2 2 F dxy 2.353 1 -1 1 11 + 2772 185 1 Au 12 5 2 -1 2 F dyz 2.353 1 -1 1 12 + 2773 185 1 Au 13 5 2 0 2 F dz2 2.353 1 -1 1 13 + 2774 185 1 Au 14 5 2 1 2 F dxz 2.353 1 -1 1 14 + 2775 185 1 Au 15 5 2 2 2 F dx2-y2 2.353 1 -1 1 15 + 2776 186 1 Au 1 6 0 0 1 F s 6.557 1 -1 1 16 + 2777 186 1 Au 2 6 0 0 2 F s 4.181 1 -1 1 17 + 2778 186 1 Au 3 6 1 -1 1 F py 6.893 1 -1 1 18 + 2779 186 1 Au 4 6 1 0 1 F pz 6.893 1 -1 1 19 + 2780 186 1 Au 5 6 1 1 1 F px 6.893 1 -1 1 20 + 2781 186 1 Au 6 5 2 -2 1 F dxy 6.237 1 -1 1 21 + 2782 186 1 Au 7 5 2 -1 1 F dyz 6.237 1 -1 1 22 + 2783 186 1 Au 8 5 2 0 1 F dz2 6.237 1 -1 1 23 + 2784 186 1 Au 9 5 2 1 1 F dxz 6.237 1 -1 1 24 + 2785 186 1 Au 10 5 2 2 1 F dx2-y2 6.237 1 -1 1 25 + 2786 186 1 Au 11 5 2 -2 2 F dxy 2.353 1 -1 1 26 + 2787 186 1 Au 12 5 2 -1 2 F dyz 2.353 1 -1 1 27 + 2788 186 1 Au 13 5 2 0 2 F dz2 2.353 1 -1 1 28 + 2789 186 1 Au 14 5 2 1 2 F dxz 2.353 1 -1 1 29 + 2790 186 1 Au 15 5 2 2 2 F dx2-y2 2.353 1 -1 1 30 + 2791 187 1 Au 1 6 0 0 1 F s 6.557 1 -1 1 31 + 2792 187 1 Au 2 6 0 0 2 F s 4.181 1 -1 1 32 + 2793 187 1 Au 3 6 1 -1 1 F py 6.893 1 -1 1 33 + 2794 187 1 Au 4 6 1 0 1 F pz 6.893 1 -1 1 34 + 2795 187 1 Au 5 6 1 1 1 F px 6.893 1 -1 1 35 + 2796 187 1 Au 6 5 2 -2 1 F dxy 6.237 1 -1 1 36 + 2797 187 1 Au 7 5 2 -1 1 F dyz 6.237 1 -1 1 37 + 2798 187 1 Au 8 5 2 0 1 F dz2 6.237 1 -1 1 38 + 2799 187 1 Au 9 5 2 1 1 F dxz 6.237 1 -1 1 39 + 2800 187 1 Au 10 5 2 2 1 F dx2-y2 6.237 1 -1 1 40 + 2801 187 1 Au 11 5 2 -2 2 F dxy 2.353 1 -1 1 41 + 2802 187 1 Au 12 5 2 -1 2 F dyz 2.353 1 -1 1 42 + 2803 187 1 Au 13 5 2 0 2 F dz2 2.353 1 -1 1 43 + 2804 187 1 Au 14 5 2 1 2 F dxz 2.353 1 -1 1 44 + 2805 187 1 Au 15 5 2 2 2 F dx2-y2 2.353 1 -1 1 45 + 2806 188 1 Au 1 6 0 0 1 F s 6.557 1 -1 1 46 + 2807 188 1 Au 2 6 0 0 2 F s 4.181 1 -1 1 47 + 2808 188 1 Au 3 6 1 -1 1 F py 6.893 1 -1 1 48 + 2809 188 1 Au 4 6 1 0 1 F pz 6.893 1 -1 1 49 + 2810 188 1 Au 5 6 1 1 1 F px 6.893 1 -1 1 50 + 2811 188 1 Au 6 5 2 -2 1 F dxy 6.237 1 -1 1 51 + 2812 188 1 Au 7 5 2 -1 1 F dyz 6.237 1 -1 1 52 + 2813 188 1 Au 8 5 2 0 1 F dz2 6.237 1 -1 1 53 + 2814 188 1 Au 9 5 2 1 1 F dxz 6.237 1 -1 1 54 + 2815 188 1 Au 10 5 2 2 1 F dx2-y2 6.237 1 -1 1 55 + 2816 188 1 Au 11 5 2 -2 2 F dxy 2.353 1 -1 1 56 + 2817 188 1 Au 12 5 2 -1 2 F dyz 2.353 1 -1 1 57 + 2818 188 1 Au 13 5 2 0 2 F dz2 2.353 1 -1 1 58 + 2819 188 1 Au 14 5 2 1 2 F dxz 2.353 1 -1 1 59 + 2820 188 1 Au 15 5 2 2 2 F dx2-y2 2.353 1 -1 1 60 + 2821 189 1 Au 1 6 0 0 1 F s 6.557 2 -1 1 1 + 2822 189 1 Au 2 6 0 0 2 F s 4.181 2 -1 1 2 + 2823 189 1 Au 3 6 1 -1 1 F py 6.893 2 -1 1 3 + 2824 189 1 Au 4 6 1 0 1 F pz 6.893 2 -1 1 4 + 2825 189 1 Au 5 6 1 1 1 F px 6.893 2 -1 1 5 + 2826 189 1 Au 6 5 2 -2 1 F dxy 6.237 2 -1 1 6 + 2827 189 1 Au 7 5 2 -1 1 F dyz 6.237 2 -1 1 7 + 2828 189 1 Au 8 5 2 0 1 F dz2 6.237 2 -1 1 8 + 2829 189 1 Au 9 5 2 1 1 F dxz 6.237 2 -1 1 9 + 2830 189 1 Au 10 5 2 2 1 F dx2-y2 6.237 2 -1 1 10 + 2831 189 1 Au 11 5 2 -2 2 F dxy 2.353 2 -1 1 11 + 2832 189 1 Au 12 5 2 -1 2 F dyz 2.353 2 -1 1 12 + 2833 189 1 Au 13 5 2 0 2 F dz2 2.353 2 -1 1 13 + 2834 189 1 Au 14 5 2 1 2 F dxz 2.353 2 -1 1 14 + 2835 189 1 Au 15 5 2 2 2 F dx2-y2 2.353 2 -1 1 15 + 2836 190 1 Au 1 6 0 0 1 F s 6.557 2 -1 1 16 + 2837 190 1 Au 2 6 0 0 2 F s 4.181 2 -1 1 17 + 2838 190 1 Au 3 6 1 -1 1 F py 6.893 2 -1 1 18 + 2839 190 1 Au 4 6 1 0 1 F pz 6.893 2 -1 1 19 + 2840 190 1 Au 5 6 1 1 1 F px 6.893 2 -1 1 20 + 2841 190 1 Au 6 5 2 -2 1 F dxy 6.237 2 -1 1 21 + 2842 190 1 Au 7 5 2 -1 1 F dyz 6.237 2 -1 1 22 + 2843 190 1 Au 8 5 2 0 1 F dz2 6.237 2 -1 1 23 + 2844 190 1 Au 9 5 2 1 1 F dxz 6.237 2 -1 1 24 + 2845 190 1 Au 10 5 2 2 1 F dx2-y2 6.237 2 -1 1 25 + 2846 190 1 Au 11 5 2 -2 2 F dxy 2.353 2 -1 1 26 + 2847 190 1 Au 12 5 2 -1 2 F dyz 2.353 2 -1 1 27 + 2848 190 1 Au 13 5 2 0 2 F dz2 2.353 2 -1 1 28 + 2849 190 1 Au 14 5 2 1 2 F dxz 2.353 2 -1 1 29 + 2850 190 1 Au 15 5 2 2 2 F dx2-y2 2.353 2 -1 1 30 + 2851 191 1 Au 1 6 0 0 1 F s 6.557 2 -1 1 31 + 2852 191 1 Au 2 6 0 0 2 F s 4.181 2 -1 1 32 + 2853 191 1 Au 3 6 1 -1 1 F py 6.893 2 -1 1 33 + 2854 191 1 Au 4 6 1 0 1 F pz 6.893 2 -1 1 34 + 2855 191 1 Au 5 6 1 1 1 F px 6.893 2 -1 1 35 + 2856 191 1 Au 6 5 2 -2 1 F dxy 6.237 2 -1 1 36 + 2857 191 1 Au 7 5 2 -1 1 F dyz 6.237 2 -1 1 37 + 2858 191 1 Au 8 5 2 0 1 F dz2 6.237 2 -1 1 38 + 2859 191 1 Au 9 5 2 1 1 F dxz 6.237 2 -1 1 39 + 2860 191 1 Au 10 5 2 2 1 F dx2-y2 6.237 2 -1 1 40 + 2861 191 1 Au 11 5 2 -2 2 F dxy 2.353 2 -1 1 41 + 2862 191 1 Au 12 5 2 -1 2 F dyz 2.353 2 -1 1 42 + 2863 191 1 Au 13 5 2 0 2 F dz2 2.353 2 -1 1 43 + 2864 191 1 Au 14 5 2 1 2 F dxz 2.353 2 -1 1 44 + 2865 191 1 Au 15 5 2 2 2 F dx2-y2 2.353 2 -1 1 45 + 2866 192 1 Au 1 6 0 0 1 F s 6.557 2 -1 1 46 + 2867 192 1 Au 2 6 0 0 2 F s 4.181 2 -1 1 47 + 2868 192 1 Au 3 6 1 -1 1 F py 6.893 2 -1 1 48 + 2869 192 1 Au 4 6 1 0 1 F pz 6.893 2 -1 1 49 + 2870 192 1 Au 5 6 1 1 1 F px 6.893 2 -1 1 50 + 2871 192 1 Au 6 5 2 -2 1 F dxy 6.237 2 -1 1 51 + 2872 192 1 Au 7 5 2 -1 1 F dyz 6.237 2 -1 1 52 + 2873 192 1 Au 8 5 2 0 1 F dz2 6.237 2 -1 1 53 + 2874 192 1 Au 9 5 2 1 1 F dxz 6.237 2 -1 1 54 + 2875 192 1 Au 10 5 2 2 1 F dx2-y2 6.237 2 -1 1 55 + 2876 192 1 Au 11 5 2 -2 2 F dxy 2.353 2 -1 1 56 + 2877 192 1 Au 12 5 2 -1 2 F dyz 2.353 2 -1 1 57 + 2878 192 1 Au 13 5 2 0 2 F dz2 2.353 2 -1 1 58 + 2879 192 1 Au 14 5 2 1 2 F dxz 2.353 2 -1 1 59 + 2880 192 1 Au 15 5 2 2 2 F dx2-y2 2.353 2 -1 1 60 + 2881 193 1 Au 1 6 0 0 1 F s 6.557 -2 -1 1 1 + 2882 193 1 Au 2 6 0 0 2 F s 4.181 -2 -1 1 2 + 2883 193 1 Au 3 6 1 -1 1 F py 6.893 -2 -1 1 3 + 2884 193 1 Au 4 6 1 0 1 F pz 6.893 -2 -1 1 4 + 2885 193 1 Au 5 6 1 1 1 F px 6.893 -2 -1 1 5 + 2886 193 1 Au 6 5 2 -2 1 F dxy 6.237 -2 -1 1 6 + 2887 193 1 Au 7 5 2 -1 1 F dyz 6.237 -2 -1 1 7 + 2888 193 1 Au 8 5 2 0 1 F dz2 6.237 -2 -1 1 8 + 2889 193 1 Au 9 5 2 1 1 F dxz 6.237 -2 -1 1 9 + 2890 193 1 Au 10 5 2 2 1 F dx2-y2 6.237 -2 -1 1 10 + 2891 193 1 Au 11 5 2 -2 2 F dxy 2.353 -2 -1 1 11 + 2892 193 1 Au 12 5 2 -1 2 F dyz 2.353 -2 -1 1 12 + 2893 193 1 Au 13 5 2 0 2 F dz2 2.353 -2 -1 1 13 + 2894 193 1 Au 14 5 2 1 2 F dxz 2.353 -2 -1 1 14 + 2895 193 1 Au 15 5 2 2 2 F dx2-y2 2.353 -2 -1 1 15 + 2896 194 1 Au 1 6 0 0 1 F s 6.557 -2 -1 1 16 + 2897 194 1 Au 2 6 0 0 2 F s 4.181 -2 -1 1 17 + 2898 194 1 Au 3 6 1 -1 1 F py 6.893 -2 -1 1 18 + 2899 194 1 Au 4 6 1 0 1 F pz 6.893 -2 -1 1 19 + 2900 194 1 Au 5 6 1 1 1 F px 6.893 -2 -1 1 20 + 2901 194 1 Au 6 5 2 -2 1 F dxy 6.237 -2 -1 1 21 + 2902 194 1 Au 7 5 2 -1 1 F dyz 6.237 -2 -1 1 22 + 2903 194 1 Au 8 5 2 0 1 F dz2 6.237 -2 -1 1 23 + 2904 194 1 Au 9 5 2 1 1 F dxz 6.237 -2 -1 1 24 + 2905 194 1 Au 10 5 2 2 1 F dx2-y2 6.237 -2 -1 1 25 + 2906 194 1 Au 11 5 2 -2 2 F dxy 2.353 -2 -1 1 26 + 2907 194 1 Au 12 5 2 -1 2 F dyz 2.353 -2 -1 1 27 + 2908 194 1 Au 13 5 2 0 2 F dz2 2.353 -2 -1 1 28 + 2909 194 1 Au 14 5 2 1 2 F dxz 2.353 -2 -1 1 29 + 2910 194 1 Au 15 5 2 2 2 F dx2-y2 2.353 -2 -1 1 30 + 2911 195 1 Au 1 6 0 0 1 F s 6.557 -2 -1 1 31 + 2912 195 1 Au 2 6 0 0 2 F s 4.181 -2 -1 1 32 + 2913 195 1 Au 3 6 1 -1 1 F py 6.893 -2 -1 1 33 + 2914 195 1 Au 4 6 1 0 1 F pz 6.893 -2 -1 1 34 + 2915 195 1 Au 5 6 1 1 1 F px 6.893 -2 -1 1 35 + 2916 195 1 Au 6 5 2 -2 1 F dxy 6.237 -2 -1 1 36 + 2917 195 1 Au 7 5 2 -1 1 F dyz 6.237 -2 -1 1 37 + 2918 195 1 Au 8 5 2 0 1 F dz2 6.237 -2 -1 1 38 + 2919 195 1 Au 9 5 2 1 1 F dxz 6.237 -2 -1 1 39 + 2920 195 1 Au 10 5 2 2 1 F dx2-y2 6.237 -2 -1 1 40 + 2921 195 1 Au 11 5 2 -2 2 F dxy 2.353 -2 -1 1 41 + 2922 195 1 Au 12 5 2 -1 2 F dyz 2.353 -2 -1 1 42 + 2923 195 1 Au 13 5 2 0 2 F dz2 2.353 -2 -1 1 43 + 2924 195 1 Au 14 5 2 1 2 F dxz 2.353 -2 -1 1 44 + 2925 195 1 Au 15 5 2 2 2 F dx2-y2 2.353 -2 -1 1 45 + 2926 196 1 Au 1 6 0 0 1 F s 6.557 -2 -1 1 46 + 2927 196 1 Au 2 6 0 0 2 F s 4.181 -2 -1 1 47 + 2928 196 1 Au 3 6 1 -1 1 F py 6.893 -2 -1 1 48 + 2929 196 1 Au 4 6 1 0 1 F pz 6.893 -2 -1 1 49 + 2930 196 1 Au 5 6 1 1 1 F px 6.893 -2 -1 1 50 + 2931 196 1 Au 6 5 2 -2 1 F dxy 6.237 -2 -1 1 51 + 2932 196 1 Au 7 5 2 -1 1 F dyz 6.237 -2 -1 1 52 + 2933 196 1 Au 8 5 2 0 1 F dz2 6.237 -2 -1 1 53 + 2934 196 1 Au 9 5 2 1 1 F dxz 6.237 -2 -1 1 54 + 2935 196 1 Au 10 5 2 2 1 F dx2-y2 6.237 -2 -1 1 55 + 2936 196 1 Au 11 5 2 -2 2 F dxy 2.353 -2 -1 1 56 + 2937 196 1 Au 12 5 2 -1 2 F dyz 2.353 -2 -1 1 57 + 2938 196 1 Au 13 5 2 0 2 F dz2 2.353 -2 -1 1 58 + 2939 196 1 Au 14 5 2 1 2 F dxz 2.353 -2 -1 1 59 + 2940 196 1 Au 15 5 2 2 2 F dx2-y2 2.353 -2 -1 1 60 + 2941 197 1 Au 1 6 0 0 1 F s 6.557 -1 -1 1 1 + 2942 197 1 Au 2 6 0 0 2 F s 4.181 -1 -1 1 2 + 2943 197 1 Au 3 6 1 -1 1 F py 6.893 -1 -1 1 3 + 2944 197 1 Au 4 6 1 0 1 F pz 6.893 -1 -1 1 4 + 2945 197 1 Au 5 6 1 1 1 F px 6.893 -1 -1 1 5 + 2946 197 1 Au 6 5 2 -2 1 F dxy 6.237 -1 -1 1 6 + 2947 197 1 Au 7 5 2 -1 1 F dyz 6.237 -1 -1 1 7 + 2948 197 1 Au 8 5 2 0 1 F dz2 6.237 -1 -1 1 8 + 2949 197 1 Au 9 5 2 1 1 F dxz 6.237 -1 -1 1 9 + 2950 197 1 Au 10 5 2 2 1 F dx2-y2 6.237 -1 -1 1 10 + 2951 197 1 Au 11 5 2 -2 2 F dxy 2.353 -1 -1 1 11 + 2952 197 1 Au 12 5 2 -1 2 F dyz 2.353 -1 -1 1 12 + 2953 197 1 Au 13 5 2 0 2 F dz2 2.353 -1 -1 1 13 + 2954 197 1 Au 14 5 2 1 2 F dxz 2.353 -1 -1 1 14 + 2955 197 1 Au 15 5 2 2 2 F dx2-y2 2.353 -1 -1 1 15 + 2956 198 1 Au 1 6 0 0 1 F s 6.557 -1 -1 1 16 + 2957 198 1 Au 2 6 0 0 2 F s 4.181 -1 -1 1 17 + 2958 198 1 Au 3 6 1 -1 1 F py 6.893 -1 -1 1 18 + 2959 198 1 Au 4 6 1 0 1 F pz 6.893 -1 -1 1 19 + 2960 198 1 Au 5 6 1 1 1 F px 6.893 -1 -1 1 20 + 2961 198 1 Au 6 5 2 -2 1 F dxy 6.237 -1 -1 1 21 + 2962 198 1 Au 7 5 2 -1 1 F dyz 6.237 -1 -1 1 22 + 2963 198 1 Au 8 5 2 0 1 F dz2 6.237 -1 -1 1 23 + 2964 198 1 Au 9 5 2 1 1 F dxz 6.237 -1 -1 1 24 + 2965 198 1 Au 10 5 2 2 1 F dx2-y2 6.237 -1 -1 1 25 + 2966 198 1 Au 11 5 2 -2 2 F dxy 2.353 -1 -1 1 26 + 2967 198 1 Au 12 5 2 -1 2 F dyz 2.353 -1 -1 1 27 + 2968 198 1 Au 13 5 2 0 2 F dz2 2.353 -1 -1 1 28 + 2969 198 1 Au 14 5 2 1 2 F dxz 2.353 -1 -1 1 29 + 2970 198 1 Au 15 5 2 2 2 F dx2-y2 2.353 -1 -1 1 30 + 2971 199 1 Au 1 6 0 0 1 F s 6.557 -1 -1 1 31 + 2972 199 1 Au 2 6 0 0 2 F s 4.181 -1 -1 1 32 + 2973 199 1 Au 3 6 1 -1 1 F py 6.893 -1 -1 1 33 + 2974 199 1 Au 4 6 1 0 1 F pz 6.893 -1 -1 1 34 + 2975 199 1 Au 5 6 1 1 1 F px 6.893 -1 -1 1 35 + 2976 199 1 Au 6 5 2 -2 1 F dxy 6.237 -1 -1 1 36 + 2977 199 1 Au 7 5 2 -1 1 F dyz 6.237 -1 -1 1 37 + 2978 199 1 Au 8 5 2 0 1 F dz2 6.237 -1 -1 1 38 + 2979 199 1 Au 9 5 2 1 1 F dxz 6.237 -1 -1 1 39 + 2980 199 1 Au 10 5 2 2 1 F dx2-y2 6.237 -1 -1 1 40 + 2981 199 1 Au 11 5 2 -2 2 F dxy 2.353 -1 -1 1 41 + 2982 199 1 Au 12 5 2 -1 2 F dyz 2.353 -1 -1 1 42 + 2983 199 1 Au 13 5 2 0 2 F dz2 2.353 -1 -1 1 43 + 2984 199 1 Au 14 5 2 1 2 F dxz 2.353 -1 -1 1 44 + 2985 199 1 Au 15 5 2 2 2 F dx2-y2 2.353 -1 -1 1 45 + 2986 200 1 Au 1 6 0 0 1 F s 6.557 -1 -1 1 46 + 2987 200 1 Au 2 6 0 0 2 F s 4.181 -1 -1 1 47 + 2988 200 1 Au 3 6 1 -1 1 F py 6.893 -1 -1 1 48 + 2989 200 1 Au 4 6 1 0 1 F pz 6.893 -1 -1 1 49 + 2990 200 1 Au 5 6 1 1 1 F px 6.893 -1 -1 1 50 + 2991 200 1 Au 6 5 2 -2 1 F dxy 6.237 -1 -1 1 51 + 2992 200 1 Au 7 5 2 -1 1 F dyz 6.237 -1 -1 1 52 + 2993 200 1 Au 8 5 2 0 1 F dz2 6.237 -1 -1 1 53 + 2994 200 1 Au 9 5 2 1 1 F dxz 6.237 -1 -1 1 54 + 2995 200 1 Au 10 5 2 2 1 F dx2-y2 6.237 -1 -1 1 55 + 2996 200 1 Au 11 5 2 -2 2 F dxy 2.353 -1 -1 1 56 + 2997 200 1 Au 12 5 2 -1 2 F dyz 2.353 -1 -1 1 57 + 2998 200 1 Au 13 5 2 0 2 F dz2 2.353 -1 -1 1 58 + 2999 200 1 Au 14 5 2 1 2 F dxz 2.353 -1 -1 1 59 + 3000 200 1 Au 15 5 2 2 2 F dx2-y2 2.353 -1 -1 1 60 + 3001 201 1 Au 1 6 0 0 1 F s 6.557 0 0 2 1 + 3002 201 1 Au 2 6 0 0 2 F s 4.181 0 0 2 2 + 3003 201 1 Au 3 6 1 -1 1 F py 6.893 0 0 2 3 + 3004 201 1 Au 4 6 1 0 1 F pz 6.893 0 0 2 4 + 3005 201 1 Au 5 6 1 1 1 F px 6.893 0 0 2 5 + 3006 201 1 Au 6 5 2 -2 1 F dxy 6.237 0 0 2 6 + 3007 201 1 Au 7 5 2 -1 1 F dyz 6.237 0 0 2 7 + 3008 201 1 Au 8 5 2 0 1 F dz2 6.237 0 0 2 8 + 3009 201 1 Au 9 5 2 1 1 F dxz 6.237 0 0 2 9 + 3010 201 1 Au 10 5 2 2 1 F dx2-y2 6.237 0 0 2 10 + 3011 201 1 Au 11 5 2 -2 2 F dxy 2.353 0 0 2 11 + 3012 201 1 Au 12 5 2 -1 2 F dyz 2.353 0 0 2 12 + 3013 201 1 Au 13 5 2 0 2 F dz2 2.353 0 0 2 13 + 3014 201 1 Au 14 5 2 1 2 F dxz 2.353 0 0 2 14 + 3015 201 1 Au 15 5 2 2 2 F dx2-y2 2.353 0 0 2 15 + 3016 202 1 Au 1 6 0 0 1 F s 6.557 0 0 2 16 + 3017 202 1 Au 2 6 0 0 2 F s 4.181 0 0 2 17 + 3018 202 1 Au 3 6 1 -1 1 F py 6.893 0 0 2 18 + 3019 202 1 Au 4 6 1 0 1 F pz 6.893 0 0 2 19 + 3020 202 1 Au 5 6 1 1 1 F px 6.893 0 0 2 20 + 3021 202 1 Au 6 5 2 -2 1 F dxy 6.237 0 0 2 21 + 3022 202 1 Au 7 5 2 -1 1 F dyz 6.237 0 0 2 22 + 3023 202 1 Au 8 5 2 0 1 F dz2 6.237 0 0 2 23 + 3024 202 1 Au 9 5 2 1 1 F dxz 6.237 0 0 2 24 + 3025 202 1 Au 10 5 2 2 1 F dx2-y2 6.237 0 0 2 25 + 3026 202 1 Au 11 5 2 -2 2 F dxy 2.353 0 0 2 26 + 3027 202 1 Au 12 5 2 -1 2 F dyz 2.353 0 0 2 27 + 3028 202 1 Au 13 5 2 0 2 F dz2 2.353 0 0 2 28 + 3029 202 1 Au 14 5 2 1 2 F dxz 2.353 0 0 2 29 + 3030 202 1 Au 15 5 2 2 2 F dx2-y2 2.353 0 0 2 30 + 3031 203 1 Au 1 6 0 0 1 F s 6.557 0 0 2 31 + 3032 203 1 Au 2 6 0 0 2 F s 4.181 0 0 2 32 + 3033 203 1 Au 3 6 1 -1 1 F py 6.893 0 0 2 33 + 3034 203 1 Au 4 6 1 0 1 F pz 6.893 0 0 2 34 + 3035 203 1 Au 5 6 1 1 1 F px 6.893 0 0 2 35 + 3036 203 1 Au 6 5 2 -2 1 F dxy 6.237 0 0 2 36 + 3037 203 1 Au 7 5 2 -1 1 F dyz 6.237 0 0 2 37 + 3038 203 1 Au 8 5 2 0 1 F dz2 6.237 0 0 2 38 + 3039 203 1 Au 9 5 2 1 1 F dxz 6.237 0 0 2 39 + 3040 203 1 Au 10 5 2 2 1 F dx2-y2 6.237 0 0 2 40 + 3041 203 1 Au 11 5 2 -2 2 F dxy 2.353 0 0 2 41 + 3042 203 1 Au 12 5 2 -1 2 F dyz 2.353 0 0 2 42 + 3043 203 1 Au 13 5 2 0 2 F dz2 2.353 0 0 2 43 + 3044 203 1 Au 14 5 2 1 2 F dxz 2.353 0 0 2 44 + 3045 203 1 Au 15 5 2 2 2 F dx2-y2 2.353 0 0 2 45 + 3046 204 1 Au 1 6 0 0 1 F s 6.557 0 0 2 46 + 3047 204 1 Au 2 6 0 0 2 F s 4.181 0 0 2 47 + 3048 204 1 Au 3 6 1 -1 1 F py 6.893 0 0 2 48 + 3049 204 1 Au 4 6 1 0 1 F pz 6.893 0 0 2 49 + 3050 204 1 Au 5 6 1 1 1 F px 6.893 0 0 2 50 + 3051 204 1 Au 6 5 2 -2 1 F dxy 6.237 0 0 2 51 + 3052 204 1 Au 7 5 2 -1 1 F dyz 6.237 0 0 2 52 + 3053 204 1 Au 8 5 2 0 1 F dz2 6.237 0 0 2 53 + 3054 204 1 Au 9 5 2 1 1 F dxz 6.237 0 0 2 54 + 3055 204 1 Au 10 5 2 2 1 F dx2-y2 6.237 0 0 2 55 + 3056 204 1 Au 11 5 2 -2 2 F dxy 2.353 0 0 2 56 + 3057 204 1 Au 12 5 2 -1 2 F dyz 2.353 0 0 2 57 + 3058 204 1 Au 13 5 2 0 2 F dz2 2.353 0 0 2 58 + 3059 204 1 Au 14 5 2 1 2 F dxz 2.353 0 0 2 59 + 3060 204 1 Au 15 5 2 2 2 F dx2-y2 2.353 0 0 2 60 + 3061 205 1 Au 1 6 0 0 1 F s 6.557 1 0 2 1 + 3062 205 1 Au 2 6 0 0 2 F s 4.181 1 0 2 2 + 3063 205 1 Au 3 6 1 -1 1 F py 6.893 1 0 2 3 + 3064 205 1 Au 4 6 1 0 1 F pz 6.893 1 0 2 4 + 3065 205 1 Au 5 6 1 1 1 F px 6.893 1 0 2 5 + 3066 205 1 Au 6 5 2 -2 1 F dxy 6.237 1 0 2 6 + 3067 205 1 Au 7 5 2 -1 1 F dyz 6.237 1 0 2 7 + 3068 205 1 Au 8 5 2 0 1 F dz2 6.237 1 0 2 8 + 3069 205 1 Au 9 5 2 1 1 F dxz 6.237 1 0 2 9 + 3070 205 1 Au 10 5 2 2 1 F dx2-y2 6.237 1 0 2 10 + 3071 205 1 Au 11 5 2 -2 2 F dxy 2.353 1 0 2 11 + 3072 205 1 Au 12 5 2 -1 2 F dyz 2.353 1 0 2 12 + 3073 205 1 Au 13 5 2 0 2 F dz2 2.353 1 0 2 13 + 3074 205 1 Au 14 5 2 1 2 F dxz 2.353 1 0 2 14 + 3075 205 1 Au 15 5 2 2 2 F dx2-y2 2.353 1 0 2 15 + 3076 206 1 Au 1 6 0 0 1 F s 6.557 1 0 2 16 + 3077 206 1 Au 2 6 0 0 2 F s 4.181 1 0 2 17 + 3078 206 1 Au 3 6 1 -1 1 F py 6.893 1 0 2 18 + 3079 206 1 Au 4 6 1 0 1 F pz 6.893 1 0 2 19 + 3080 206 1 Au 5 6 1 1 1 F px 6.893 1 0 2 20 + 3081 206 1 Au 6 5 2 -2 1 F dxy 6.237 1 0 2 21 + 3082 206 1 Au 7 5 2 -1 1 F dyz 6.237 1 0 2 22 + 3083 206 1 Au 8 5 2 0 1 F dz2 6.237 1 0 2 23 + 3084 206 1 Au 9 5 2 1 1 F dxz 6.237 1 0 2 24 + 3085 206 1 Au 10 5 2 2 1 F dx2-y2 6.237 1 0 2 25 + 3086 206 1 Au 11 5 2 -2 2 F dxy 2.353 1 0 2 26 + 3087 206 1 Au 12 5 2 -1 2 F dyz 2.353 1 0 2 27 + 3088 206 1 Au 13 5 2 0 2 F dz2 2.353 1 0 2 28 + 3089 206 1 Au 14 5 2 1 2 F dxz 2.353 1 0 2 29 + 3090 206 1 Au 15 5 2 2 2 F dx2-y2 2.353 1 0 2 30 + 3091 207 1 Au 1 6 0 0 1 F s 6.557 1 0 2 31 + 3092 207 1 Au 2 6 0 0 2 F s 4.181 1 0 2 32 + 3093 207 1 Au 3 6 1 -1 1 F py 6.893 1 0 2 33 + 3094 207 1 Au 4 6 1 0 1 F pz 6.893 1 0 2 34 + 3095 207 1 Au 5 6 1 1 1 F px 6.893 1 0 2 35 + 3096 207 1 Au 6 5 2 -2 1 F dxy 6.237 1 0 2 36 + 3097 207 1 Au 7 5 2 -1 1 F dyz 6.237 1 0 2 37 + 3098 207 1 Au 8 5 2 0 1 F dz2 6.237 1 0 2 38 + 3099 207 1 Au 9 5 2 1 1 F dxz 6.237 1 0 2 39 + 3100 207 1 Au 10 5 2 2 1 F dx2-y2 6.237 1 0 2 40 + 3101 207 1 Au 11 5 2 -2 2 F dxy 2.353 1 0 2 41 + 3102 207 1 Au 12 5 2 -1 2 F dyz 2.353 1 0 2 42 + 3103 207 1 Au 13 5 2 0 2 F dz2 2.353 1 0 2 43 + 3104 207 1 Au 14 5 2 1 2 F dxz 2.353 1 0 2 44 + 3105 207 1 Au 15 5 2 2 2 F dx2-y2 2.353 1 0 2 45 + 3106 208 1 Au 1 6 0 0 1 F s 6.557 1 0 2 46 + 3107 208 1 Au 2 6 0 0 2 F s 4.181 1 0 2 47 + 3108 208 1 Au 3 6 1 -1 1 F py 6.893 1 0 2 48 + 3109 208 1 Au 4 6 1 0 1 F pz 6.893 1 0 2 49 + 3110 208 1 Au 5 6 1 1 1 F px 6.893 1 0 2 50 + 3111 208 1 Au 6 5 2 -2 1 F dxy 6.237 1 0 2 51 + 3112 208 1 Au 7 5 2 -1 1 F dyz 6.237 1 0 2 52 + 3113 208 1 Au 8 5 2 0 1 F dz2 6.237 1 0 2 53 + 3114 208 1 Au 9 5 2 1 1 F dxz 6.237 1 0 2 54 + 3115 208 1 Au 10 5 2 2 1 F dx2-y2 6.237 1 0 2 55 + 3116 208 1 Au 11 5 2 -2 2 F dxy 2.353 1 0 2 56 + 3117 208 1 Au 12 5 2 -1 2 F dyz 2.353 1 0 2 57 + 3118 208 1 Au 13 5 2 0 2 F dz2 2.353 1 0 2 58 + 3119 208 1 Au 14 5 2 1 2 F dxz 2.353 1 0 2 59 + 3120 208 1 Au 15 5 2 2 2 F dx2-y2 2.353 1 0 2 60 + 3121 209 1 Au 1 6 0 0 1 F s 6.557 2 0 2 1 + 3122 209 1 Au 2 6 0 0 2 F s 4.181 2 0 2 2 + 3123 209 1 Au 3 6 1 -1 1 F py 6.893 2 0 2 3 + 3124 209 1 Au 4 6 1 0 1 F pz 6.893 2 0 2 4 + 3125 209 1 Au 5 6 1 1 1 F px 6.893 2 0 2 5 + 3126 209 1 Au 6 5 2 -2 1 F dxy 6.237 2 0 2 6 + 3127 209 1 Au 7 5 2 -1 1 F dyz 6.237 2 0 2 7 + 3128 209 1 Au 8 5 2 0 1 F dz2 6.237 2 0 2 8 + 3129 209 1 Au 9 5 2 1 1 F dxz 6.237 2 0 2 9 + 3130 209 1 Au 10 5 2 2 1 F dx2-y2 6.237 2 0 2 10 + 3131 209 1 Au 11 5 2 -2 2 F dxy 2.353 2 0 2 11 + 3132 209 1 Au 12 5 2 -1 2 F dyz 2.353 2 0 2 12 + 3133 209 1 Au 13 5 2 0 2 F dz2 2.353 2 0 2 13 + 3134 209 1 Au 14 5 2 1 2 F dxz 2.353 2 0 2 14 + 3135 209 1 Au 15 5 2 2 2 F dx2-y2 2.353 2 0 2 15 + 3136 210 1 Au 1 6 0 0 1 F s 6.557 2 0 2 16 + 3137 210 1 Au 2 6 0 0 2 F s 4.181 2 0 2 17 + 3138 210 1 Au 3 6 1 -1 1 F py 6.893 2 0 2 18 + 3139 210 1 Au 4 6 1 0 1 F pz 6.893 2 0 2 19 + 3140 210 1 Au 5 6 1 1 1 F px 6.893 2 0 2 20 + 3141 210 1 Au 6 5 2 -2 1 F dxy 6.237 2 0 2 21 + 3142 210 1 Au 7 5 2 -1 1 F dyz 6.237 2 0 2 22 + 3143 210 1 Au 8 5 2 0 1 F dz2 6.237 2 0 2 23 + 3144 210 1 Au 9 5 2 1 1 F dxz 6.237 2 0 2 24 + 3145 210 1 Au 10 5 2 2 1 F dx2-y2 6.237 2 0 2 25 + 3146 210 1 Au 11 5 2 -2 2 F dxy 2.353 2 0 2 26 + 3147 210 1 Au 12 5 2 -1 2 F dyz 2.353 2 0 2 27 + 3148 210 1 Au 13 5 2 0 2 F dz2 2.353 2 0 2 28 + 3149 210 1 Au 14 5 2 1 2 F dxz 2.353 2 0 2 29 + 3150 210 1 Au 15 5 2 2 2 F dx2-y2 2.353 2 0 2 30 + 3151 211 1 Au 1 6 0 0 1 F s 6.557 2 0 2 31 + 3152 211 1 Au 2 6 0 0 2 F s 4.181 2 0 2 32 + 3153 211 1 Au 3 6 1 -1 1 F py 6.893 2 0 2 33 + 3154 211 1 Au 4 6 1 0 1 F pz 6.893 2 0 2 34 + 3155 211 1 Au 5 6 1 1 1 F px 6.893 2 0 2 35 + 3156 211 1 Au 6 5 2 -2 1 F dxy 6.237 2 0 2 36 + 3157 211 1 Au 7 5 2 -1 1 F dyz 6.237 2 0 2 37 + 3158 211 1 Au 8 5 2 0 1 F dz2 6.237 2 0 2 38 + 3159 211 1 Au 9 5 2 1 1 F dxz 6.237 2 0 2 39 + 3160 211 1 Au 10 5 2 2 1 F dx2-y2 6.237 2 0 2 40 + 3161 211 1 Au 11 5 2 -2 2 F dxy 2.353 2 0 2 41 + 3162 211 1 Au 12 5 2 -1 2 F dyz 2.353 2 0 2 42 + 3163 211 1 Au 13 5 2 0 2 F dz2 2.353 2 0 2 43 + 3164 211 1 Au 14 5 2 1 2 F dxz 2.353 2 0 2 44 + 3165 211 1 Au 15 5 2 2 2 F dx2-y2 2.353 2 0 2 45 + 3166 212 1 Au 1 6 0 0 1 F s 6.557 2 0 2 46 + 3167 212 1 Au 2 6 0 0 2 F s 4.181 2 0 2 47 + 3168 212 1 Au 3 6 1 -1 1 F py 6.893 2 0 2 48 + 3169 212 1 Au 4 6 1 0 1 F pz 6.893 2 0 2 49 + 3170 212 1 Au 5 6 1 1 1 F px 6.893 2 0 2 50 + 3171 212 1 Au 6 5 2 -2 1 F dxy 6.237 2 0 2 51 + 3172 212 1 Au 7 5 2 -1 1 F dyz 6.237 2 0 2 52 + 3173 212 1 Au 8 5 2 0 1 F dz2 6.237 2 0 2 53 + 3174 212 1 Au 9 5 2 1 1 F dxz 6.237 2 0 2 54 + 3175 212 1 Au 10 5 2 2 1 F dx2-y2 6.237 2 0 2 55 + 3176 212 1 Au 11 5 2 -2 2 F dxy 2.353 2 0 2 56 + 3177 212 1 Au 12 5 2 -1 2 F dyz 2.353 2 0 2 57 + 3178 212 1 Au 13 5 2 0 2 F dz2 2.353 2 0 2 58 + 3179 212 1 Au 14 5 2 1 2 F dxz 2.353 2 0 2 59 + 3180 212 1 Au 15 5 2 2 2 F dx2-y2 2.353 2 0 2 60 + 3181 213 1 Au 1 6 0 0 1 F s 6.557 -2 0 2 1 + 3182 213 1 Au 2 6 0 0 2 F s 4.181 -2 0 2 2 + 3183 213 1 Au 3 6 1 -1 1 F py 6.893 -2 0 2 3 + 3184 213 1 Au 4 6 1 0 1 F pz 6.893 -2 0 2 4 + 3185 213 1 Au 5 6 1 1 1 F px 6.893 -2 0 2 5 + 3186 213 1 Au 6 5 2 -2 1 F dxy 6.237 -2 0 2 6 + 3187 213 1 Au 7 5 2 -1 1 F dyz 6.237 -2 0 2 7 + 3188 213 1 Au 8 5 2 0 1 F dz2 6.237 -2 0 2 8 + 3189 213 1 Au 9 5 2 1 1 F dxz 6.237 -2 0 2 9 + 3190 213 1 Au 10 5 2 2 1 F dx2-y2 6.237 -2 0 2 10 + 3191 213 1 Au 11 5 2 -2 2 F dxy 2.353 -2 0 2 11 + 3192 213 1 Au 12 5 2 -1 2 F dyz 2.353 -2 0 2 12 + 3193 213 1 Au 13 5 2 0 2 F dz2 2.353 -2 0 2 13 + 3194 213 1 Au 14 5 2 1 2 F dxz 2.353 -2 0 2 14 + 3195 213 1 Au 15 5 2 2 2 F dx2-y2 2.353 -2 0 2 15 + 3196 214 1 Au 1 6 0 0 1 F s 6.557 -2 0 2 16 + 3197 214 1 Au 2 6 0 0 2 F s 4.181 -2 0 2 17 + 3198 214 1 Au 3 6 1 -1 1 F py 6.893 -2 0 2 18 + 3199 214 1 Au 4 6 1 0 1 F pz 6.893 -2 0 2 19 + 3200 214 1 Au 5 6 1 1 1 F px 6.893 -2 0 2 20 + 3201 214 1 Au 6 5 2 -2 1 F dxy 6.237 -2 0 2 21 + 3202 214 1 Au 7 5 2 -1 1 F dyz 6.237 -2 0 2 22 + 3203 214 1 Au 8 5 2 0 1 F dz2 6.237 -2 0 2 23 + 3204 214 1 Au 9 5 2 1 1 F dxz 6.237 -2 0 2 24 + 3205 214 1 Au 10 5 2 2 1 F dx2-y2 6.237 -2 0 2 25 + 3206 214 1 Au 11 5 2 -2 2 F dxy 2.353 -2 0 2 26 + 3207 214 1 Au 12 5 2 -1 2 F dyz 2.353 -2 0 2 27 + 3208 214 1 Au 13 5 2 0 2 F dz2 2.353 -2 0 2 28 + 3209 214 1 Au 14 5 2 1 2 F dxz 2.353 -2 0 2 29 + 3210 214 1 Au 15 5 2 2 2 F dx2-y2 2.353 -2 0 2 30 + 3211 215 1 Au 1 6 0 0 1 F s 6.557 -2 0 2 31 + 3212 215 1 Au 2 6 0 0 2 F s 4.181 -2 0 2 32 + 3213 215 1 Au 3 6 1 -1 1 F py 6.893 -2 0 2 33 + 3214 215 1 Au 4 6 1 0 1 F pz 6.893 -2 0 2 34 + 3215 215 1 Au 5 6 1 1 1 F px 6.893 -2 0 2 35 + 3216 215 1 Au 6 5 2 -2 1 F dxy 6.237 -2 0 2 36 + 3217 215 1 Au 7 5 2 -1 1 F dyz 6.237 -2 0 2 37 + 3218 215 1 Au 8 5 2 0 1 F dz2 6.237 -2 0 2 38 + 3219 215 1 Au 9 5 2 1 1 F dxz 6.237 -2 0 2 39 + 3220 215 1 Au 10 5 2 2 1 F dx2-y2 6.237 -2 0 2 40 + 3221 215 1 Au 11 5 2 -2 2 F dxy 2.353 -2 0 2 41 + 3222 215 1 Au 12 5 2 -1 2 F dyz 2.353 -2 0 2 42 + 3223 215 1 Au 13 5 2 0 2 F dz2 2.353 -2 0 2 43 + 3224 215 1 Au 14 5 2 1 2 F dxz 2.353 -2 0 2 44 + 3225 215 1 Au 15 5 2 2 2 F dx2-y2 2.353 -2 0 2 45 + 3226 216 1 Au 1 6 0 0 1 F s 6.557 -2 0 2 46 + 3227 216 1 Au 2 6 0 0 2 F s 4.181 -2 0 2 47 + 3228 216 1 Au 3 6 1 -1 1 F py 6.893 -2 0 2 48 + 3229 216 1 Au 4 6 1 0 1 F pz 6.893 -2 0 2 49 + 3230 216 1 Au 5 6 1 1 1 F px 6.893 -2 0 2 50 + 3231 216 1 Au 6 5 2 -2 1 F dxy 6.237 -2 0 2 51 + 3232 216 1 Au 7 5 2 -1 1 F dyz 6.237 -2 0 2 52 + 3233 216 1 Au 8 5 2 0 1 F dz2 6.237 -2 0 2 53 + 3234 216 1 Au 9 5 2 1 1 F dxz 6.237 -2 0 2 54 + 3235 216 1 Au 10 5 2 2 1 F dx2-y2 6.237 -2 0 2 55 + 3236 216 1 Au 11 5 2 -2 2 F dxy 2.353 -2 0 2 56 + 3237 216 1 Au 12 5 2 -1 2 F dyz 2.353 -2 0 2 57 + 3238 216 1 Au 13 5 2 0 2 F dz2 2.353 -2 0 2 58 + 3239 216 1 Au 14 5 2 1 2 F dxz 2.353 -2 0 2 59 + 3240 216 1 Au 15 5 2 2 2 F dx2-y2 2.353 -2 0 2 60 + 3241 217 1 Au 1 6 0 0 1 F s 6.557 -1 0 2 1 + 3242 217 1 Au 2 6 0 0 2 F s 4.181 -1 0 2 2 + 3243 217 1 Au 3 6 1 -1 1 F py 6.893 -1 0 2 3 + 3244 217 1 Au 4 6 1 0 1 F pz 6.893 -1 0 2 4 + 3245 217 1 Au 5 6 1 1 1 F px 6.893 -1 0 2 5 + 3246 217 1 Au 6 5 2 -2 1 F dxy 6.237 -1 0 2 6 + 3247 217 1 Au 7 5 2 -1 1 F dyz 6.237 -1 0 2 7 + 3248 217 1 Au 8 5 2 0 1 F dz2 6.237 -1 0 2 8 + 3249 217 1 Au 9 5 2 1 1 F dxz 6.237 -1 0 2 9 + 3250 217 1 Au 10 5 2 2 1 F dx2-y2 6.237 -1 0 2 10 + 3251 217 1 Au 11 5 2 -2 2 F dxy 2.353 -1 0 2 11 + 3252 217 1 Au 12 5 2 -1 2 F dyz 2.353 -1 0 2 12 + 3253 217 1 Au 13 5 2 0 2 F dz2 2.353 -1 0 2 13 + 3254 217 1 Au 14 5 2 1 2 F dxz 2.353 -1 0 2 14 + 3255 217 1 Au 15 5 2 2 2 F dx2-y2 2.353 -1 0 2 15 + 3256 218 1 Au 1 6 0 0 1 F s 6.557 -1 0 2 16 + 3257 218 1 Au 2 6 0 0 2 F s 4.181 -1 0 2 17 + 3258 218 1 Au 3 6 1 -1 1 F py 6.893 -1 0 2 18 + 3259 218 1 Au 4 6 1 0 1 F pz 6.893 -1 0 2 19 + 3260 218 1 Au 5 6 1 1 1 F px 6.893 -1 0 2 20 + 3261 218 1 Au 6 5 2 -2 1 F dxy 6.237 -1 0 2 21 + 3262 218 1 Au 7 5 2 -1 1 F dyz 6.237 -1 0 2 22 + 3263 218 1 Au 8 5 2 0 1 F dz2 6.237 -1 0 2 23 + 3264 218 1 Au 9 5 2 1 1 F dxz 6.237 -1 0 2 24 + 3265 218 1 Au 10 5 2 2 1 F dx2-y2 6.237 -1 0 2 25 + 3266 218 1 Au 11 5 2 -2 2 F dxy 2.353 -1 0 2 26 + 3267 218 1 Au 12 5 2 -1 2 F dyz 2.353 -1 0 2 27 + 3268 218 1 Au 13 5 2 0 2 F dz2 2.353 -1 0 2 28 + 3269 218 1 Au 14 5 2 1 2 F dxz 2.353 -1 0 2 29 + 3270 218 1 Au 15 5 2 2 2 F dx2-y2 2.353 -1 0 2 30 + 3271 219 1 Au 1 6 0 0 1 F s 6.557 -1 0 2 31 + 3272 219 1 Au 2 6 0 0 2 F s 4.181 -1 0 2 32 + 3273 219 1 Au 3 6 1 -1 1 F py 6.893 -1 0 2 33 + 3274 219 1 Au 4 6 1 0 1 F pz 6.893 -1 0 2 34 + 3275 219 1 Au 5 6 1 1 1 F px 6.893 -1 0 2 35 + 3276 219 1 Au 6 5 2 -2 1 F dxy 6.237 -1 0 2 36 + 3277 219 1 Au 7 5 2 -1 1 F dyz 6.237 -1 0 2 37 + 3278 219 1 Au 8 5 2 0 1 F dz2 6.237 -1 0 2 38 + 3279 219 1 Au 9 5 2 1 1 F dxz 6.237 -1 0 2 39 + 3280 219 1 Au 10 5 2 2 1 F dx2-y2 6.237 -1 0 2 40 + 3281 219 1 Au 11 5 2 -2 2 F dxy 2.353 -1 0 2 41 + 3282 219 1 Au 12 5 2 -1 2 F dyz 2.353 -1 0 2 42 + 3283 219 1 Au 13 5 2 0 2 F dz2 2.353 -1 0 2 43 + 3284 219 1 Au 14 5 2 1 2 F dxz 2.353 -1 0 2 44 + 3285 219 1 Au 15 5 2 2 2 F dx2-y2 2.353 -1 0 2 45 + 3286 220 1 Au 1 6 0 0 1 F s 6.557 -1 0 2 46 + 3287 220 1 Au 2 6 0 0 2 F s 4.181 -1 0 2 47 + 3288 220 1 Au 3 6 1 -1 1 F py 6.893 -1 0 2 48 + 3289 220 1 Au 4 6 1 0 1 F pz 6.893 -1 0 2 49 + 3290 220 1 Au 5 6 1 1 1 F px 6.893 -1 0 2 50 + 3291 220 1 Au 6 5 2 -2 1 F dxy 6.237 -1 0 2 51 + 3292 220 1 Au 7 5 2 -1 1 F dyz 6.237 -1 0 2 52 + 3293 220 1 Au 8 5 2 0 1 F dz2 6.237 -1 0 2 53 + 3294 220 1 Au 9 5 2 1 1 F dxz 6.237 -1 0 2 54 + 3295 220 1 Au 10 5 2 2 1 F dx2-y2 6.237 -1 0 2 55 + 3296 220 1 Au 11 5 2 -2 2 F dxy 2.353 -1 0 2 56 + 3297 220 1 Au 12 5 2 -1 2 F dyz 2.353 -1 0 2 57 + 3298 220 1 Au 13 5 2 0 2 F dz2 2.353 -1 0 2 58 + 3299 220 1 Au 14 5 2 1 2 F dxz 2.353 -1 0 2 59 + 3300 220 1 Au 15 5 2 2 2 F dx2-y2 2.353 -1 0 2 60 + 3301 221 1 Au 1 6 0 0 1 F s 6.557 0 1 2 1 + 3302 221 1 Au 2 6 0 0 2 F s 4.181 0 1 2 2 + 3303 221 1 Au 3 6 1 -1 1 F py 6.893 0 1 2 3 + 3304 221 1 Au 4 6 1 0 1 F pz 6.893 0 1 2 4 + 3305 221 1 Au 5 6 1 1 1 F px 6.893 0 1 2 5 + 3306 221 1 Au 6 5 2 -2 1 F dxy 6.237 0 1 2 6 + 3307 221 1 Au 7 5 2 -1 1 F dyz 6.237 0 1 2 7 + 3308 221 1 Au 8 5 2 0 1 F dz2 6.237 0 1 2 8 + 3309 221 1 Au 9 5 2 1 1 F dxz 6.237 0 1 2 9 + 3310 221 1 Au 10 5 2 2 1 F dx2-y2 6.237 0 1 2 10 + 3311 221 1 Au 11 5 2 -2 2 F dxy 2.353 0 1 2 11 + 3312 221 1 Au 12 5 2 -1 2 F dyz 2.353 0 1 2 12 + 3313 221 1 Au 13 5 2 0 2 F dz2 2.353 0 1 2 13 + 3314 221 1 Au 14 5 2 1 2 F dxz 2.353 0 1 2 14 + 3315 221 1 Au 15 5 2 2 2 F dx2-y2 2.353 0 1 2 15 + 3316 222 1 Au 1 6 0 0 1 F s 6.557 0 1 2 16 + 3317 222 1 Au 2 6 0 0 2 F s 4.181 0 1 2 17 + 3318 222 1 Au 3 6 1 -1 1 F py 6.893 0 1 2 18 + 3319 222 1 Au 4 6 1 0 1 F pz 6.893 0 1 2 19 + 3320 222 1 Au 5 6 1 1 1 F px 6.893 0 1 2 20 + 3321 222 1 Au 6 5 2 -2 1 F dxy 6.237 0 1 2 21 + 3322 222 1 Au 7 5 2 -1 1 F dyz 6.237 0 1 2 22 + 3323 222 1 Au 8 5 2 0 1 F dz2 6.237 0 1 2 23 + 3324 222 1 Au 9 5 2 1 1 F dxz 6.237 0 1 2 24 + 3325 222 1 Au 10 5 2 2 1 F dx2-y2 6.237 0 1 2 25 + 3326 222 1 Au 11 5 2 -2 2 F dxy 2.353 0 1 2 26 + 3327 222 1 Au 12 5 2 -1 2 F dyz 2.353 0 1 2 27 + 3328 222 1 Au 13 5 2 0 2 F dz2 2.353 0 1 2 28 + 3329 222 1 Au 14 5 2 1 2 F dxz 2.353 0 1 2 29 + 3330 222 1 Au 15 5 2 2 2 F dx2-y2 2.353 0 1 2 30 + 3331 223 1 Au 1 6 0 0 1 F s 6.557 0 1 2 31 + 3332 223 1 Au 2 6 0 0 2 F s 4.181 0 1 2 32 + 3333 223 1 Au 3 6 1 -1 1 F py 6.893 0 1 2 33 + 3334 223 1 Au 4 6 1 0 1 F pz 6.893 0 1 2 34 + 3335 223 1 Au 5 6 1 1 1 F px 6.893 0 1 2 35 + 3336 223 1 Au 6 5 2 -2 1 F dxy 6.237 0 1 2 36 + 3337 223 1 Au 7 5 2 -1 1 F dyz 6.237 0 1 2 37 + 3338 223 1 Au 8 5 2 0 1 F dz2 6.237 0 1 2 38 + 3339 223 1 Au 9 5 2 1 1 F dxz 6.237 0 1 2 39 + 3340 223 1 Au 10 5 2 2 1 F dx2-y2 6.237 0 1 2 40 + 3341 223 1 Au 11 5 2 -2 2 F dxy 2.353 0 1 2 41 + 3342 223 1 Au 12 5 2 -1 2 F dyz 2.353 0 1 2 42 + 3343 223 1 Au 13 5 2 0 2 F dz2 2.353 0 1 2 43 + 3344 223 1 Au 14 5 2 1 2 F dxz 2.353 0 1 2 44 + 3345 223 1 Au 15 5 2 2 2 F dx2-y2 2.353 0 1 2 45 + 3346 224 1 Au 1 6 0 0 1 F s 6.557 0 1 2 46 + 3347 224 1 Au 2 6 0 0 2 F s 4.181 0 1 2 47 + 3348 224 1 Au 3 6 1 -1 1 F py 6.893 0 1 2 48 + 3349 224 1 Au 4 6 1 0 1 F pz 6.893 0 1 2 49 + 3350 224 1 Au 5 6 1 1 1 F px 6.893 0 1 2 50 + 3351 224 1 Au 6 5 2 -2 1 F dxy 6.237 0 1 2 51 + 3352 224 1 Au 7 5 2 -1 1 F dyz 6.237 0 1 2 52 + 3353 224 1 Au 8 5 2 0 1 F dz2 6.237 0 1 2 53 + 3354 224 1 Au 9 5 2 1 1 F dxz 6.237 0 1 2 54 + 3355 224 1 Au 10 5 2 2 1 F dx2-y2 6.237 0 1 2 55 + 3356 224 1 Au 11 5 2 -2 2 F dxy 2.353 0 1 2 56 + 3357 224 1 Au 12 5 2 -1 2 F dyz 2.353 0 1 2 57 + 3358 224 1 Au 13 5 2 0 2 F dz2 2.353 0 1 2 58 + 3359 224 1 Au 14 5 2 1 2 F dxz 2.353 0 1 2 59 + 3360 224 1 Au 15 5 2 2 2 F dx2-y2 2.353 0 1 2 60 + 3361 225 1 Au 1 6 0 0 1 F s 6.557 1 1 2 1 + 3362 225 1 Au 2 6 0 0 2 F s 4.181 1 1 2 2 + 3363 225 1 Au 3 6 1 -1 1 F py 6.893 1 1 2 3 + 3364 225 1 Au 4 6 1 0 1 F pz 6.893 1 1 2 4 + 3365 225 1 Au 5 6 1 1 1 F px 6.893 1 1 2 5 + 3366 225 1 Au 6 5 2 -2 1 F dxy 6.237 1 1 2 6 + 3367 225 1 Au 7 5 2 -1 1 F dyz 6.237 1 1 2 7 + 3368 225 1 Au 8 5 2 0 1 F dz2 6.237 1 1 2 8 + 3369 225 1 Au 9 5 2 1 1 F dxz 6.237 1 1 2 9 + 3370 225 1 Au 10 5 2 2 1 F dx2-y2 6.237 1 1 2 10 + 3371 225 1 Au 11 5 2 -2 2 F dxy 2.353 1 1 2 11 + 3372 225 1 Au 12 5 2 -1 2 F dyz 2.353 1 1 2 12 + 3373 225 1 Au 13 5 2 0 2 F dz2 2.353 1 1 2 13 + 3374 225 1 Au 14 5 2 1 2 F dxz 2.353 1 1 2 14 + 3375 225 1 Au 15 5 2 2 2 F dx2-y2 2.353 1 1 2 15 + 3376 226 1 Au 1 6 0 0 1 F s 6.557 1 1 2 16 + 3377 226 1 Au 2 6 0 0 2 F s 4.181 1 1 2 17 + 3378 226 1 Au 3 6 1 -1 1 F py 6.893 1 1 2 18 + 3379 226 1 Au 4 6 1 0 1 F pz 6.893 1 1 2 19 + 3380 226 1 Au 5 6 1 1 1 F px 6.893 1 1 2 20 + 3381 226 1 Au 6 5 2 -2 1 F dxy 6.237 1 1 2 21 + 3382 226 1 Au 7 5 2 -1 1 F dyz 6.237 1 1 2 22 + 3383 226 1 Au 8 5 2 0 1 F dz2 6.237 1 1 2 23 + 3384 226 1 Au 9 5 2 1 1 F dxz 6.237 1 1 2 24 + 3385 226 1 Au 10 5 2 2 1 F dx2-y2 6.237 1 1 2 25 + 3386 226 1 Au 11 5 2 -2 2 F dxy 2.353 1 1 2 26 + 3387 226 1 Au 12 5 2 -1 2 F dyz 2.353 1 1 2 27 + 3388 226 1 Au 13 5 2 0 2 F dz2 2.353 1 1 2 28 + 3389 226 1 Au 14 5 2 1 2 F dxz 2.353 1 1 2 29 + 3390 226 1 Au 15 5 2 2 2 F dx2-y2 2.353 1 1 2 30 + 3391 227 1 Au 1 6 0 0 1 F s 6.557 1 1 2 31 + 3392 227 1 Au 2 6 0 0 2 F s 4.181 1 1 2 32 + 3393 227 1 Au 3 6 1 -1 1 F py 6.893 1 1 2 33 + 3394 227 1 Au 4 6 1 0 1 F pz 6.893 1 1 2 34 + 3395 227 1 Au 5 6 1 1 1 F px 6.893 1 1 2 35 + 3396 227 1 Au 6 5 2 -2 1 F dxy 6.237 1 1 2 36 + 3397 227 1 Au 7 5 2 -1 1 F dyz 6.237 1 1 2 37 + 3398 227 1 Au 8 5 2 0 1 F dz2 6.237 1 1 2 38 + 3399 227 1 Au 9 5 2 1 1 F dxz 6.237 1 1 2 39 + 3400 227 1 Au 10 5 2 2 1 F dx2-y2 6.237 1 1 2 40 + 3401 227 1 Au 11 5 2 -2 2 F dxy 2.353 1 1 2 41 + 3402 227 1 Au 12 5 2 -1 2 F dyz 2.353 1 1 2 42 + 3403 227 1 Au 13 5 2 0 2 F dz2 2.353 1 1 2 43 + 3404 227 1 Au 14 5 2 1 2 F dxz 2.353 1 1 2 44 + 3405 227 1 Au 15 5 2 2 2 F dx2-y2 2.353 1 1 2 45 + 3406 228 1 Au 1 6 0 0 1 F s 6.557 1 1 2 46 + 3407 228 1 Au 2 6 0 0 2 F s 4.181 1 1 2 47 + 3408 228 1 Au 3 6 1 -1 1 F py 6.893 1 1 2 48 + 3409 228 1 Au 4 6 1 0 1 F pz 6.893 1 1 2 49 + 3410 228 1 Au 5 6 1 1 1 F px 6.893 1 1 2 50 + 3411 228 1 Au 6 5 2 -2 1 F dxy 6.237 1 1 2 51 + 3412 228 1 Au 7 5 2 -1 1 F dyz 6.237 1 1 2 52 + 3413 228 1 Au 8 5 2 0 1 F dz2 6.237 1 1 2 53 + 3414 228 1 Au 9 5 2 1 1 F dxz 6.237 1 1 2 54 + 3415 228 1 Au 10 5 2 2 1 F dx2-y2 6.237 1 1 2 55 + 3416 228 1 Au 11 5 2 -2 2 F dxy 2.353 1 1 2 56 + 3417 228 1 Au 12 5 2 -1 2 F dyz 2.353 1 1 2 57 + 3418 228 1 Au 13 5 2 0 2 F dz2 2.353 1 1 2 58 + 3419 228 1 Au 14 5 2 1 2 F dxz 2.353 1 1 2 59 + 3420 228 1 Au 15 5 2 2 2 F dx2-y2 2.353 1 1 2 60 + 3421 229 1 Au 1 6 0 0 1 F s 6.557 2 1 2 1 + 3422 229 1 Au 2 6 0 0 2 F s 4.181 2 1 2 2 + 3423 229 1 Au 3 6 1 -1 1 F py 6.893 2 1 2 3 + 3424 229 1 Au 4 6 1 0 1 F pz 6.893 2 1 2 4 + 3425 229 1 Au 5 6 1 1 1 F px 6.893 2 1 2 5 + 3426 229 1 Au 6 5 2 -2 1 F dxy 6.237 2 1 2 6 + 3427 229 1 Au 7 5 2 -1 1 F dyz 6.237 2 1 2 7 + 3428 229 1 Au 8 5 2 0 1 F dz2 6.237 2 1 2 8 + 3429 229 1 Au 9 5 2 1 1 F dxz 6.237 2 1 2 9 + 3430 229 1 Au 10 5 2 2 1 F dx2-y2 6.237 2 1 2 10 + 3431 229 1 Au 11 5 2 -2 2 F dxy 2.353 2 1 2 11 + 3432 229 1 Au 12 5 2 -1 2 F dyz 2.353 2 1 2 12 + 3433 229 1 Au 13 5 2 0 2 F dz2 2.353 2 1 2 13 + 3434 229 1 Au 14 5 2 1 2 F dxz 2.353 2 1 2 14 + 3435 229 1 Au 15 5 2 2 2 F dx2-y2 2.353 2 1 2 15 + 3436 230 1 Au 1 6 0 0 1 F s 6.557 2 1 2 16 + 3437 230 1 Au 2 6 0 0 2 F s 4.181 2 1 2 17 + 3438 230 1 Au 3 6 1 -1 1 F py 6.893 2 1 2 18 + 3439 230 1 Au 4 6 1 0 1 F pz 6.893 2 1 2 19 + 3440 230 1 Au 5 6 1 1 1 F px 6.893 2 1 2 20 + 3441 230 1 Au 6 5 2 -2 1 F dxy 6.237 2 1 2 21 + 3442 230 1 Au 7 5 2 -1 1 F dyz 6.237 2 1 2 22 + 3443 230 1 Au 8 5 2 0 1 F dz2 6.237 2 1 2 23 + 3444 230 1 Au 9 5 2 1 1 F dxz 6.237 2 1 2 24 + 3445 230 1 Au 10 5 2 2 1 F dx2-y2 6.237 2 1 2 25 + 3446 230 1 Au 11 5 2 -2 2 F dxy 2.353 2 1 2 26 + 3447 230 1 Au 12 5 2 -1 2 F dyz 2.353 2 1 2 27 + 3448 230 1 Au 13 5 2 0 2 F dz2 2.353 2 1 2 28 + 3449 230 1 Au 14 5 2 1 2 F dxz 2.353 2 1 2 29 + 3450 230 1 Au 15 5 2 2 2 F dx2-y2 2.353 2 1 2 30 + 3451 231 1 Au 1 6 0 0 1 F s 6.557 2 1 2 31 + 3452 231 1 Au 2 6 0 0 2 F s 4.181 2 1 2 32 + 3453 231 1 Au 3 6 1 -1 1 F py 6.893 2 1 2 33 + 3454 231 1 Au 4 6 1 0 1 F pz 6.893 2 1 2 34 + 3455 231 1 Au 5 6 1 1 1 F px 6.893 2 1 2 35 + 3456 231 1 Au 6 5 2 -2 1 F dxy 6.237 2 1 2 36 + 3457 231 1 Au 7 5 2 -1 1 F dyz 6.237 2 1 2 37 + 3458 231 1 Au 8 5 2 0 1 F dz2 6.237 2 1 2 38 + 3459 231 1 Au 9 5 2 1 1 F dxz 6.237 2 1 2 39 + 3460 231 1 Au 10 5 2 2 1 F dx2-y2 6.237 2 1 2 40 + 3461 231 1 Au 11 5 2 -2 2 F dxy 2.353 2 1 2 41 + 3462 231 1 Au 12 5 2 -1 2 F dyz 2.353 2 1 2 42 + 3463 231 1 Au 13 5 2 0 2 F dz2 2.353 2 1 2 43 + 3464 231 1 Au 14 5 2 1 2 F dxz 2.353 2 1 2 44 + 3465 231 1 Au 15 5 2 2 2 F dx2-y2 2.353 2 1 2 45 + 3466 232 1 Au 1 6 0 0 1 F s 6.557 2 1 2 46 + 3467 232 1 Au 2 6 0 0 2 F s 4.181 2 1 2 47 + 3468 232 1 Au 3 6 1 -1 1 F py 6.893 2 1 2 48 + 3469 232 1 Au 4 6 1 0 1 F pz 6.893 2 1 2 49 + 3470 232 1 Au 5 6 1 1 1 F px 6.893 2 1 2 50 + 3471 232 1 Au 6 5 2 -2 1 F dxy 6.237 2 1 2 51 + 3472 232 1 Au 7 5 2 -1 1 F dyz 6.237 2 1 2 52 + 3473 232 1 Au 8 5 2 0 1 F dz2 6.237 2 1 2 53 + 3474 232 1 Au 9 5 2 1 1 F dxz 6.237 2 1 2 54 + 3475 232 1 Au 10 5 2 2 1 F dx2-y2 6.237 2 1 2 55 + 3476 232 1 Au 11 5 2 -2 2 F dxy 2.353 2 1 2 56 + 3477 232 1 Au 12 5 2 -1 2 F dyz 2.353 2 1 2 57 + 3478 232 1 Au 13 5 2 0 2 F dz2 2.353 2 1 2 58 + 3479 232 1 Au 14 5 2 1 2 F dxz 2.353 2 1 2 59 + 3480 232 1 Au 15 5 2 2 2 F dx2-y2 2.353 2 1 2 60 + 3481 233 1 Au 1 6 0 0 1 F s 6.557 -2 1 2 1 + 3482 233 1 Au 2 6 0 0 2 F s 4.181 -2 1 2 2 + 3483 233 1 Au 3 6 1 -1 1 F py 6.893 -2 1 2 3 + 3484 233 1 Au 4 6 1 0 1 F pz 6.893 -2 1 2 4 + 3485 233 1 Au 5 6 1 1 1 F px 6.893 -2 1 2 5 + 3486 233 1 Au 6 5 2 -2 1 F dxy 6.237 -2 1 2 6 + 3487 233 1 Au 7 5 2 -1 1 F dyz 6.237 -2 1 2 7 + 3488 233 1 Au 8 5 2 0 1 F dz2 6.237 -2 1 2 8 + 3489 233 1 Au 9 5 2 1 1 F dxz 6.237 -2 1 2 9 + 3490 233 1 Au 10 5 2 2 1 F dx2-y2 6.237 -2 1 2 10 + 3491 233 1 Au 11 5 2 -2 2 F dxy 2.353 -2 1 2 11 + 3492 233 1 Au 12 5 2 -1 2 F dyz 2.353 -2 1 2 12 + 3493 233 1 Au 13 5 2 0 2 F dz2 2.353 -2 1 2 13 + 3494 233 1 Au 14 5 2 1 2 F dxz 2.353 -2 1 2 14 + 3495 233 1 Au 15 5 2 2 2 F dx2-y2 2.353 -2 1 2 15 + 3496 234 1 Au 1 6 0 0 1 F s 6.557 -2 1 2 16 + 3497 234 1 Au 2 6 0 0 2 F s 4.181 -2 1 2 17 + 3498 234 1 Au 3 6 1 -1 1 F py 6.893 -2 1 2 18 + 3499 234 1 Au 4 6 1 0 1 F pz 6.893 -2 1 2 19 + 3500 234 1 Au 5 6 1 1 1 F px 6.893 -2 1 2 20 + 3501 234 1 Au 6 5 2 -2 1 F dxy 6.237 -2 1 2 21 + 3502 234 1 Au 7 5 2 -1 1 F dyz 6.237 -2 1 2 22 + 3503 234 1 Au 8 5 2 0 1 F dz2 6.237 -2 1 2 23 + 3504 234 1 Au 9 5 2 1 1 F dxz 6.237 -2 1 2 24 + 3505 234 1 Au 10 5 2 2 1 F dx2-y2 6.237 -2 1 2 25 + 3506 234 1 Au 11 5 2 -2 2 F dxy 2.353 -2 1 2 26 + 3507 234 1 Au 12 5 2 -1 2 F dyz 2.353 -2 1 2 27 + 3508 234 1 Au 13 5 2 0 2 F dz2 2.353 -2 1 2 28 + 3509 234 1 Au 14 5 2 1 2 F dxz 2.353 -2 1 2 29 + 3510 234 1 Au 15 5 2 2 2 F dx2-y2 2.353 -2 1 2 30 + 3511 235 1 Au 1 6 0 0 1 F s 6.557 -2 1 2 31 + 3512 235 1 Au 2 6 0 0 2 F s 4.181 -2 1 2 32 + 3513 235 1 Au 3 6 1 -1 1 F py 6.893 -2 1 2 33 + 3514 235 1 Au 4 6 1 0 1 F pz 6.893 -2 1 2 34 + 3515 235 1 Au 5 6 1 1 1 F px 6.893 -2 1 2 35 + 3516 235 1 Au 6 5 2 -2 1 F dxy 6.237 -2 1 2 36 + 3517 235 1 Au 7 5 2 -1 1 F dyz 6.237 -2 1 2 37 + 3518 235 1 Au 8 5 2 0 1 F dz2 6.237 -2 1 2 38 + 3519 235 1 Au 9 5 2 1 1 F dxz 6.237 -2 1 2 39 + 3520 235 1 Au 10 5 2 2 1 F dx2-y2 6.237 -2 1 2 40 + 3521 235 1 Au 11 5 2 -2 2 F dxy 2.353 -2 1 2 41 + 3522 235 1 Au 12 5 2 -1 2 F dyz 2.353 -2 1 2 42 + 3523 235 1 Au 13 5 2 0 2 F dz2 2.353 -2 1 2 43 + 3524 235 1 Au 14 5 2 1 2 F dxz 2.353 -2 1 2 44 + 3525 235 1 Au 15 5 2 2 2 F dx2-y2 2.353 -2 1 2 45 + 3526 236 1 Au 1 6 0 0 1 F s 6.557 -2 1 2 46 + 3527 236 1 Au 2 6 0 0 2 F s 4.181 -2 1 2 47 + 3528 236 1 Au 3 6 1 -1 1 F py 6.893 -2 1 2 48 + 3529 236 1 Au 4 6 1 0 1 F pz 6.893 -2 1 2 49 + 3530 236 1 Au 5 6 1 1 1 F px 6.893 -2 1 2 50 + 3531 236 1 Au 6 5 2 -2 1 F dxy 6.237 -2 1 2 51 + 3532 236 1 Au 7 5 2 -1 1 F dyz 6.237 -2 1 2 52 + 3533 236 1 Au 8 5 2 0 1 F dz2 6.237 -2 1 2 53 + 3534 236 1 Au 9 5 2 1 1 F dxz 6.237 -2 1 2 54 + 3535 236 1 Au 10 5 2 2 1 F dx2-y2 6.237 -2 1 2 55 + 3536 236 1 Au 11 5 2 -2 2 F dxy 2.353 -2 1 2 56 + 3537 236 1 Au 12 5 2 -1 2 F dyz 2.353 -2 1 2 57 + 3538 236 1 Au 13 5 2 0 2 F dz2 2.353 -2 1 2 58 + 3539 236 1 Au 14 5 2 1 2 F dxz 2.353 -2 1 2 59 + 3540 236 1 Au 15 5 2 2 2 F dx2-y2 2.353 -2 1 2 60 + 3541 237 1 Au 1 6 0 0 1 F s 6.557 -1 1 2 1 + 3542 237 1 Au 2 6 0 0 2 F s 4.181 -1 1 2 2 + 3543 237 1 Au 3 6 1 -1 1 F py 6.893 -1 1 2 3 + 3544 237 1 Au 4 6 1 0 1 F pz 6.893 -1 1 2 4 + 3545 237 1 Au 5 6 1 1 1 F px 6.893 -1 1 2 5 + 3546 237 1 Au 6 5 2 -2 1 F dxy 6.237 -1 1 2 6 + 3547 237 1 Au 7 5 2 -1 1 F dyz 6.237 -1 1 2 7 + 3548 237 1 Au 8 5 2 0 1 F dz2 6.237 -1 1 2 8 + 3549 237 1 Au 9 5 2 1 1 F dxz 6.237 -1 1 2 9 + 3550 237 1 Au 10 5 2 2 1 F dx2-y2 6.237 -1 1 2 10 + 3551 237 1 Au 11 5 2 -2 2 F dxy 2.353 -1 1 2 11 + 3552 237 1 Au 12 5 2 -1 2 F dyz 2.353 -1 1 2 12 + 3553 237 1 Au 13 5 2 0 2 F dz2 2.353 -1 1 2 13 + 3554 237 1 Au 14 5 2 1 2 F dxz 2.353 -1 1 2 14 + 3555 237 1 Au 15 5 2 2 2 F dx2-y2 2.353 -1 1 2 15 + 3556 238 1 Au 1 6 0 0 1 F s 6.557 -1 1 2 16 + 3557 238 1 Au 2 6 0 0 2 F s 4.181 -1 1 2 17 + 3558 238 1 Au 3 6 1 -1 1 F py 6.893 -1 1 2 18 + 3559 238 1 Au 4 6 1 0 1 F pz 6.893 -1 1 2 19 + 3560 238 1 Au 5 6 1 1 1 F px 6.893 -1 1 2 20 + 3561 238 1 Au 6 5 2 -2 1 F dxy 6.237 -1 1 2 21 + 3562 238 1 Au 7 5 2 -1 1 F dyz 6.237 -1 1 2 22 + 3563 238 1 Au 8 5 2 0 1 F dz2 6.237 -1 1 2 23 + 3564 238 1 Au 9 5 2 1 1 F dxz 6.237 -1 1 2 24 + 3565 238 1 Au 10 5 2 2 1 F dx2-y2 6.237 -1 1 2 25 + 3566 238 1 Au 11 5 2 -2 2 F dxy 2.353 -1 1 2 26 + 3567 238 1 Au 12 5 2 -1 2 F dyz 2.353 -1 1 2 27 + 3568 238 1 Au 13 5 2 0 2 F dz2 2.353 -1 1 2 28 + 3569 238 1 Au 14 5 2 1 2 F dxz 2.353 -1 1 2 29 + 3570 238 1 Au 15 5 2 2 2 F dx2-y2 2.353 -1 1 2 30 + 3571 239 1 Au 1 6 0 0 1 F s 6.557 -1 1 2 31 + 3572 239 1 Au 2 6 0 0 2 F s 4.181 -1 1 2 32 + 3573 239 1 Au 3 6 1 -1 1 F py 6.893 -1 1 2 33 + 3574 239 1 Au 4 6 1 0 1 F pz 6.893 -1 1 2 34 + 3575 239 1 Au 5 6 1 1 1 F px 6.893 -1 1 2 35 + 3576 239 1 Au 6 5 2 -2 1 F dxy 6.237 -1 1 2 36 + 3577 239 1 Au 7 5 2 -1 1 F dyz 6.237 -1 1 2 37 + 3578 239 1 Au 8 5 2 0 1 F dz2 6.237 -1 1 2 38 + 3579 239 1 Au 9 5 2 1 1 F dxz 6.237 -1 1 2 39 + 3580 239 1 Au 10 5 2 2 1 F dx2-y2 6.237 -1 1 2 40 + 3581 239 1 Au 11 5 2 -2 2 F dxy 2.353 -1 1 2 41 + 3582 239 1 Au 12 5 2 -1 2 F dyz 2.353 -1 1 2 42 + 3583 239 1 Au 13 5 2 0 2 F dz2 2.353 -1 1 2 43 + 3584 239 1 Au 14 5 2 1 2 F dxz 2.353 -1 1 2 44 + 3585 239 1 Au 15 5 2 2 2 F dx2-y2 2.353 -1 1 2 45 + 3586 240 1 Au 1 6 0 0 1 F s 6.557 -1 1 2 46 + 3587 240 1 Au 2 6 0 0 2 F s 4.181 -1 1 2 47 + 3588 240 1 Au 3 6 1 -1 1 F py 6.893 -1 1 2 48 + 3589 240 1 Au 4 6 1 0 1 F pz 6.893 -1 1 2 49 + 3590 240 1 Au 5 6 1 1 1 F px 6.893 -1 1 2 50 + 3591 240 1 Au 6 5 2 -2 1 F dxy 6.237 -1 1 2 51 + 3592 240 1 Au 7 5 2 -1 1 F dyz 6.237 -1 1 2 52 + 3593 240 1 Au 8 5 2 0 1 F dz2 6.237 -1 1 2 53 + 3594 240 1 Au 9 5 2 1 1 F dxz 6.237 -1 1 2 54 + 3595 240 1 Au 10 5 2 2 1 F dx2-y2 6.237 -1 1 2 55 + 3596 240 1 Au 11 5 2 -2 2 F dxy 2.353 -1 1 2 56 + 3597 240 1 Au 12 5 2 -1 2 F dyz 2.353 -1 1 2 57 + 3598 240 1 Au 13 5 2 0 2 F dz2 2.353 -1 1 2 58 + 3599 240 1 Au 14 5 2 1 2 F dxz 2.353 -1 1 2 59 + 3600 240 1 Au 15 5 2 2 2 F dx2-y2 2.353 -1 1 2 60 + 3601 241 1 Au 1 6 0 0 1 F s 6.557 0 2 2 1 + 3602 241 1 Au 2 6 0 0 2 F s 4.181 0 2 2 2 + 3603 241 1 Au 3 6 1 -1 1 F py 6.893 0 2 2 3 + 3604 241 1 Au 4 6 1 0 1 F pz 6.893 0 2 2 4 + 3605 241 1 Au 5 6 1 1 1 F px 6.893 0 2 2 5 + 3606 241 1 Au 6 5 2 -2 1 F dxy 6.237 0 2 2 6 + 3607 241 1 Au 7 5 2 -1 1 F dyz 6.237 0 2 2 7 + 3608 241 1 Au 8 5 2 0 1 F dz2 6.237 0 2 2 8 + 3609 241 1 Au 9 5 2 1 1 F dxz 6.237 0 2 2 9 + 3610 241 1 Au 10 5 2 2 1 F dx2-y2 6.237 0 2 2 10 + 3611 241 1 Au 11 5 2 -2 2 F dxy 2.353 0 2 2 11 + 3612 241 1 Au 12 5 2 -1 2 F dyz 2.353 0 2 2 12 + 3613 241 1 Au 13 5 2 0 2 F dz2 2.353 0 2 2 13 + 3614 241 1 Au 14 5 2 1 2 F dxz 2.353 0 2 2 14 + 3615 241 1 Au 15 5 2 2 2 F dx2-y2 2.353 0 2 2 15 + 3616 242 1 Au 1 6 0 0 1 F s 6.557 0 2 2 16 + 3617 242 1 Au 2 6 0 0 2 F s 4.181 0 2 2 17 + 3618 242 1 Au 3 6 1 -1 1 F py 6.893 0 2 2 18 + 3619 242 1 Au 4 6 1 0 1 F pz 6.893 0 2 2 19 + 3620 242 1 Au 5 6 1 1 1 F px 6.893 0 2 2 20 + 3621 242 1 Au 6 5 2 -2 1 F dxy 6.237 0 2 2 21 + 3622 242 1 Au 7 5 2 -1 1 F dyz 6.237 0 2 2 22 + 3623 242 1 Au 8 5 2 0 1 F dz2 6.237 0 2 2 23 + 3624 242 1 Au 9 5 2 1 1 F dxz 6.237 0 2 2 24 + 3625 242 1 Au 10 5 2 2 1 F dx2-y2 6.237 0 2 2 25 + 3626 242 1 Au 11 5 2 -2 2 F dxy 2.353 0 2 2 26 + 3627 242 1 Au 12 5 2 -1 2 F dyz 2.353 0 2 2 27 + 3628 242 1 Au 13 5 2 0 2 F dz2 2.353 0 2 2 28 + 3629 242 1 Au 14 5 2 1 2 F dxz 2.353 0 2 2 29 + 3630 242 1 Au 15 5 2 2 2 F dx2-y2 2.353 0 2 2 30 + 3631 243 1 Au 1 6 0 0 1 F s 6.557 0 2 2 31 + 3632 243 1 Au 2 6 0 0 2 F s 4.181 0 2 2 32 + 3633 243 1 Au 3 6 1 -1 1 F py 6.893 0 2 2 33 + 3634 243 1 Au 4 6 1 0 1 F pz 6.893 0 2 2 34 + 3635 243 1 Au 5 6 1 1 1 F px 6.893 0 2 2 35 + 3636 243 1 Au 6 5 2 -2 1 F dxy 6.237 0 2 2 36 + 3637 243 1 Au 7 5 2 -1 1 F dyz 6.237 0 2 2 37 + 3638 243 1 Au 8 5 2 0 1 F dz2 6.237 0 2 2 38 + 3639 243 1 Au 9 5 2 1 1 F dxz 6.237 0 2 2 39 + 3640 243 1 Au 10 5 2 2 1 F dx2-y2 6.237 0 2 2 40 + 3641 243 1 Au 11 5 2 -2 2 F dxy 2.353 0 2 2 41 + 3642 243 1 Au 12 5 2 -1 2 F dyz 2.353 0 2 2 42 + 3643 243 1 Au 13 5 2 0 2 F dz2 2.353 0 2 2 43 + 3644 243 1 Au 14 5 2 1 2 F dxz 2.353 0 2 2 44 + 3645 243 1 Au 15 5 2 2 2 F dx2-y2 2.353 0 2 2 45 + 3646 244 1 Au 1 6 0 0 1 F s 6.557 0 2 2 46 + 3647 244 1 Au 2 6 0 0 2 F s 4.181 0 2 2 47 + 3648 244 1 Au 3 6 1 -1 1 F py 6.893 0 2 2 48 + 3649 244 1 Au 4 6 1 0 1 F pz 6.893 0 2 2 49 + 3650 244 1 Au 5 6 1 1 1 F px 6.893 0 2 2 50 + 3651 244 1 Au 6 5 2 -2 1 F dxy 6.237 0 2 2 51 + 3652 244 1 Au 7 5 2 -1 1 F dyz 6.237 0 2 2 52 + 3653 244 1 Au 8 5 2 0 1 F dz2 6.237 0 2 2 53 + 3654 244 1 Au 9 5 2 1 1 F dxz 6.237 0 2 2 54 + 3655 244 1 Au 10 5 2 2 1 F dx2-y2 6.237 0 2 2 55 + 3656 244 1 Au 11 5 2 -2 2 F dxy 2.353 0 2 2 56 + 3657 244 1 Au 12 5 2 -1 2 F dyz 2.353 0 2 2 57 + 3658 244 1 Au 13 5 2 0 2 F dz2 2.353 0 2 2 58 + 3659 244 1 Au 14 5 2 1 2 F dxz 2.353 0 2 2 59 + 3660 244 1 Au 15 5 2 2 2 F dx2-y2 2.353 0 2 2 60 + 3661 245 1 Au 1 6 0 0 1 F s 6.557 1 2 2 1 + 3662 245 1 Au 2 6 0 0 2 F s 4.181 1 2 2 2 + 3663 245 1 Au 3 6 1 -1 1 F py 6.893 1 2 2 3 + 3664 245 1 Au 4 6 1 0 1 F pz 6.893 1 2 2 4 + 3665 245 1 Au 5 6 1 1 1 F px 6.893 1 2 2 5 + 3666 245 1 Au 6 5 2 -2 1 F dxy 6.237 1 2 2 6 + 3667 245 1 Au 7 5 2 -1 1 F dyz 6.237 1 2 2 7 + 3668 245 1 Au 8 5 2 0 1 F dz2 6.237 1 2 2 8 + 3669 245 1 Au 9 5 2 1 1 F dxz 6.237 1 2 2 9 + 3670 245 1 Au 10 5 2 2 1 F dx2-y2 6.237 1 2 2 10 + 3671 245 1 Au 11 5 2 -2 2 F dxy 2.353 1 2 2 11 + 3672 245 1 Au 12 5 2 -1 2 F dyz 2.353 1 2 2 12 + 3673 245 1 Au 13 5 2 0 2 F dz2 2.353 1 2 2 13 + 3674 245 1 Au 14 5 2 1 2 F dxz 2.353 1 2 2 14 + 3675 245 1 Au 15 5 2 2 2 F dx2-y2 2.353 1 2 2 15 + 3676 246 1 Au 1 6 0 0 1 F s 6.557 1 2 2 16 + 3677 246 1 Au 2 6 0 0 2 F s 4.181 1 2 2 17 + 3678 246 1 Au 3 6 1 -1 1 F py 6.893 1 2 2 18 + 3679 246 1 Au 4 6 1 0 1 F pz 6.893 1 2 2 19 + 3680 246 1 Au 5 6 1 1 1 F px 6.893 1 2 2 20 + 3681 246 1 Au 6 5 2 -2 1 F dxy 6.237 1 2 2 21 + 3682 246 1 Au 7 5 2 -1 1 F dyz 6.237 1 2 2 22 + 3683 246 1 Au 8 5 2 0 1 F dz2 6.237 1 2 2 23 + 3684 246 1 Au 9 5 2 1 1 F dxz 6.237 1 2 2 24 + 3685 246 1 Au 10 5 2 2 1 F dx2-y2 6.237 1 2 2 25 + 3686 246 1 Au 11 5 2 -2 2 F dxy 2.353 1 2 2 26 + 3687 246 1 Au 12 5 2 -1 2 F dyz 2.353 1 2 2 27 + 3688 246 1 Au 13 5 2 0 2 F dz2 2.353 1 2 2 28 + 3689 246 1 Au 14 5 2 1 2 F dxz 2.353 1 2 2 29 + 3690 246 1 Au 15 5 2 2 2 F dx2-y2 2.353 1 2 2 30 + 3691 247 1 Au 1 6 0 0 1 F s 6.557 1 2 2 31 + 3692 247 1 Au 2 6 0 0 2 F s 4.181 1 2 2 32 + 3693 247 1 Au 3 6 1 -1 1 F py 6.893 1 2 2 33 + 3694 247 1 Au 4 6 1 0 1 F pz 6.893 1 2 2 34 + 3695 247 1 Au 5 6 1 1 1 F px 6.893 1 2 2 35 + 3696 247 1 Au 6 5 2 -2 1 F dxy 6.237 1 2 2 36 + 3697 247 1 Au 7 5 2 -1 1 F dyz 6.237 1 2 2 37 + 3698 247 1 Au 8 5 2 0 1 F dz2 6.237 1 2 2 38 + 3699 247 1 Au 9 5 2 1 1 F dxz 6.237 1 2 2 39 + 3700 247 1 Au 10 5 2 2 1 F dx2-y2 6.237 1 2 2 40 + 3701 247 1 Au 11 5 2 -2 2 F dxy 2.353 1 2 2 41 + 3702 247 1 Au 12 5 2 -1 2 F dyz 2.353 1 2 2 42 + 3703 247 1 Au 13 5 2 0 2 F dz2 2.353 1 2 2 43 + 3704 247 1 Au 14 5 2 1 2 F dxz 2.353 1 2 2 44 + 3705 247 1 Au 15 5 2 2 2 F dx2-y2 2.353 1 2 2 45 + 3706 248 1 Au 1 6 0 0 1 F s 6.557 1 2 2 46 + 3707 248 1 Au 2 6 0 0 2 F s 4.181 1 2 2 47 + 3708 248 1 Au 3 6 1 -1 1 F py 6.893 1 2 2 48 + 3709 248 1 Au 4 6 1 0 1 F pz 6.893 1 2 2 49 + 3710 248 1 Au 5 6 1 1 1 F px 6.893 1 2 2 50 + 3711 248 1 Au 6 5 2 -2 1 F dxy 6.237 1 2 2 51 + 3712 248 1 Au 7 5 2 -1 1 F dyz 6.237 1 2 2 52 + 3713 248 1 Au 8 5 2 0 1 F dz2 6.237 1 2 2 53 + 3714 248 1 Au 9 5 2 1 1 F dxz 6.237 1 2 2 54 + 3715 248 1 Au 10 5 2 2 1 F dx2-y2 6.237 1 2 2 55 + 3716 248 1 Au 11 5 2 -2 2 F dxy 2.353 1 2 2 56 + 3717 248 1 Au 12 5 2 -1 2 F dyz 2.353 1 2 2 57 + 3718 248 1 Au 13 5 2 0 2 F dz2 2.353 1 2 2 58 + 3719 248 1 Au 14 5 2 1 2 F dxz 2.353 1 2 2 59 + 3720 248 1 Au 15 5 2 2 2 F dx2-y2 2.353 1 2 2 60 + 3721 249 1 Au 1 6 0 0 1 F s 6.557 2 2 2 1 + 3722 249 1 Au 2 6 0 0 2 F s 4.181 2 2 2 2 + 3723 249 1 Au 3 6 1 -1 1 F py 6.893 2 2 2 3 + 3724 249 1 Au 4 6 1 0 1 F pz 6.893 2 2 2 4 + 3725 249 1 Au 5 6 1 1 1 F px 6.893 2 2 2 5 + 3726 249 1 Au 6 5 2 -2 1 F dxy 6.237 2 2 2 6 + 3727 249 1 Au 7 5 2 -1 1 F dyz 6.237 2 2 2 7 + 3728 249 1 Au 8 5 2 0 1 F dz2 6.237 2 2 2 8 + 3729 249 1 Au 9 5 2 1 1 F dxz 6.237 2 2 2 9 + 3730 249 1 Au 10 5 2 2 1 F dx2-y2 6.237 2 2 2 10 + 3731 249 1 Au 11 5 2 -2 2 F dxy 2.353 2 2 2 11 + 3732 249 1 Au 12 5 2 -1 2 F dyz 2.353 2 2 2 12 + 3733 249 1 Au 13 5 2 0 2 F dz2 2.353 2 2 2 13 + 3734 249 1 Au 14 5 2 1 2 F dxz 2.353 2 2 2 14 + 3735 249 1 Au 15 5 2 2 2 F dx2-y2 2.353 2 2 2 15 + 3736 250 1 Au 1 6 0 0 1 F s 6.557 2 2 2 16 + 3737 250 1 Au 2 6 0 0 2 F s 4.181 2 2 2 17 + 3738 250 1 Au 3 6 1 -1 1 F py 6.893 2 2 2 18 + 3739 250 1 Au 4 6 1 0 1 F pz 6.893 2 2 2 19 + 3740 250 1 Au 5 6 1 1 1 F px 6.893 2 2 2 20 + 3741 250 1 Au 6 5 2 -2 1 F dxy 6.237 2 2 2 21 + 3742 250 1 Au 7 5 2 -1 1 F dyz 6.237 2 2 2 22 + 3743 250 1 Au 8 5 2 0 1 F dz2 6.237 2 2 2 23 + 3744 250 1 Au 9 5 2 1 1 F dxz 6.237 2 2 2 24 + 3745 250 1 Au 10 5 2 2 1 F dx2-y2 6.237 2 2 2 25 + 3746 250 1 Au 11 5 2 -2 2 F dxy 2.353 2 2 2 26 + 3747 250 1 Au 12 5 2 -1 2 F dyz 2.353 2 2 2 27 + 3748 250 1 Au 13 5 2 0 2 F dz2 2.353 2 2 2 28 + 3749 250 1 Au 14 5 2 1 2 F dxz 2.353 2 2 2 29 + 3750 250 1 Au 15 5 2 2 2 F dx2-y2 2.353 2 2 2 30 + 3751 251 1 Au 1 6 0 0 1 F s 6.557 2 2 2 31 + 3752 251 1 Au 2 6 0 0 2 F s 4.181 2 2 2 32 + 3753 251 1 Au 3 6 1 -1 1 F py 6.893 2 2 2 33 + 3754 251 1 Au 4 6 1 0 1 F pz 6.893 2 2 2 34 + 3755 251 1 Au 5 6 1 1 1 F px 6.893 2 2 2 35 + 3756 251 1 Au 6 5 2 -2 1 F dxy 6.237 2 2 2 36 + 3757 251 1 Au 7 5 2 -1 1 F dyz 6.237 2 2 2 37 + 3758 251 1 Au 8 5 2 0 1 F dz2 6.237 2 2 2 38 + 3759 251 1 Au 9 5 2 1 1 F dxz 6.237 2 2 2 39 + 3760 251 1 Au 10 5 2 2 1 F dx2-y2 6.237 2 2 2 40 + 3761 251 1 Au 11 5 2 -2 2 F dxy 2.353 2 2 2 41 + 3762 251 1 Au 12 5 2 -1 2 F dyz 2.353 2 2 2 42 + 3763 251 1 Au 13 5 2 0 2 F dz2 2.353 2 2 2 43 + 3764 251 1 Au 14 5 2 1 2 F dxz 2.353 2 2 2 44 + 3765 251 1 Au 15 5 2 2 2 F dx2-y2 2.353 2 2 2 45 + 3766 252 1 Au 1 6 0 0 1 F s 6.557 2 2 2 46 + 3767 252 1 Au 2 6 0 0 2 F s 4.181 2 2 2 47 + 3768 252 1 Au 3 6 1 -1 1 F py 6.893 2 2 2 48 + 3769 252 1 Au 4 6 1 0 1 F pz 6.893 2 2 2 49 + 3770 252 1 Au 5 6 1 1 1 F px 6.893 2 2 2 50 + 3771 252 1 Au 6 5 2 -2 1 F dxy 6.237 2 2 2 51 + 3772 252 1 Au 7 5 2 -1 1 F dyz 6.237 2 2 2 52 + 3773 252 1 Au 8 5 2 0 1 F dz2 6.237 2 2 2 53 + 3774 252 1 Au 9 5 2 1 1 F dxz 6.237 2 2 2 54 + 3775 252 1 Au 10 5 2 2 1 F dx2-y2 6.237 2 2 2 55 + 3776 252 1 Au 11 5 2 -2 2 F dxy 2.353 2 2 2 56 + 3777 252 1 Au 12 5 2 -1 2 F dyz 2.353 2 2 2 57 + 3778 252 1 Au 13 5 2 0 2 F dz2 2.353 2 2 2 58 + 3779 252 1 Au 14 5 2 1 2 F dxz 2.353 2 2 2 59 + 3780 252 1 Au 15 5 2 2 2 F dx2-y2 2.353 2 2 2 60 + 3781 253 1 Au 1 6 0 0 1 F s 6.557 -2 2 2 1 + 3782 253 1 Au 2 6 0 0 2 F s 4.181 -2 2 2 2 + 3783 253 1 Au 3 6 1 -1 1 F py 6.893 -2 2 2 3 + 3784 253 1 Au 4 6 1 0 1 F pz 6.893 -2 2 2 4 + 3785 253 1 Au 5 6 1 1 1 F px 6.893 -2 2 2 5 + 3786 253 1 Au 6 5 2 -2 1 F dxy 6.237 -2 2 2 6 + 3787 253 1 Au 7 5 2 -1 1 F dyz 6.237 -2 2 2 7 + 3788 253 1 Au 8 5 2 0 1 F dz2 6.237 -2 2 2 8 + 3789 253 1 Au 9 5 2 1 1 F dxz 6.237 -2 2 2 9 + 3790 253 1 Au 10 5 2 2 1 F dx2-y2 6.237 -2 2 2 10 + 3791 253 1 Au 11 5 2 -2 2 F dxy 2.353 -2 2 2 11 + 3792 253 1 Au 12 5 2 -1 2 F dyz 2.353 -2 2 2 12 + 3793 253 1 Au 13 5 2 0 2 F dz2 2.353 -2 2 2 13 + 3794 253 1 Au 14 5 2 1 2 F dxz 2.353 -2 2 2 14 + 3795 253 1 Au 15 5 2 2 2 F dx2-y2 2.353 -2 2 2 15 + 3796 254 1 Au 1 6 0 0 1 F s 6.557 -2 2 2 16 + 3797 254 1 Au 2 6 0 0 2 F s 4.181 -2 2 2 17 + 3798 254 1 Au 3 6 1 -1 1 F py 6.893 -2 2 2 18 + 3799 254 1 Au 4 6 1 0 1 F pz 6.893 -2 2 2 19 + 3800 254 1 Au 5 6 1 1 1 F px 6.893 -2 2 2 20 + 3801 254 1 Au 6 5 2 -2 1 F dxy 6.237 -2 2 2 21 + 3802 254 1 Au 7 5 2 -1 1 F dyz 6.237 -2 2 2 22 + 3803 254 1 Au 8 5 2 0 1 F dz2 6.237 -2 2 2 23 + 3804 254 1 Au 9 5 2 1 1 F dxz 6.237 -2 2 2 24 + 3805 254 1 Au 10 5 2 2 1 F dx2-y2 6.237 -2 2 2 25 + 3806 254 1 Au 11 5 2 -2 2 F dxy 2.353 -2 2 2 26 + 3807 254 1 Au 12 5 2 -1 2 F dyz 2.353 -2 2 2 27 + 3808 254 1 Au 13 5 2 0 2 F dz2 2.353 -2 2 2 28 + 3809 254 1 Au 14 5 2 1 2 F dxz 2.353 -2 2 2 29 + 3810 254 1 Au 15 5 2 2 2 F dx2-y2 2.353 -2 2 2 30 + 3811 255 1 Au 1 6 0 0 1 F s 6.557 -2 2 2 31 + 3812 255 1 Au 2 6 0 0 2 F s 4.181 -2 2 2 32 + 3813 255 1 Au 3 6 1 -1 1 F py 6.893 -2 2 2 33 + 3814 255 1 Au 4 6 1 0 1 F pz 6.893 -2 2 2 34 + 3815 255 1 Au 5 6 1 1 1 F px 6.893 -2 2 2 35 + 3816 255 1 Au 6 5 2 -2 1 F dxy 6.237 -2 2 2 36 + 3817 255 1 Au 7 5 2 -1 1 F dyz 6.237 -2 2 2 37 + 3818 255 1 Au 8 5 2 0 1 F dz2 6.237 -2 2 2 38 + 3819 255 1 Au 9 5 2 1 1 F dxz 6.237 -2 2 2 39 + 3820 255 1 Au 10 5 2 2 1 F dx2-y2 6.237 -2 2 2 40 + 3821 255 1 Au 11 5 2 -2 2 F dxy 2.353 -2 2 2 41 + 3822 255 1 Au 12 5 2 -1 2 F dyz 2.353 -2 2 2 42 + 3823 255 1 Au 13 5 2 0 2 F dz2 2.353 -2 2 2 43 + 3824 255 1 Au 14 5 2 1 2 F dxz 2.353 -2 2 2 44 + 3825 255 1 Au 15 5 2 2 2 F dx2-y2 2.353 -2 2 2 45 + 3826 256 1 Au 1 6 0 0 1 F s 6.557 -2 2 2 46 + 3827 256 1 Au 2 6 0 0 2 F s 4.181 -2 2 2 47 + 3828 256 1 Au 3 6 1 -1 1 F py 6.893 -2 2 2 48 + 3829 256 1 Au 4 6 1 0 1 F pz 6.893 -2 2 2 49 + 3830 256 1 Au 5 6 1 1 1 F px 6.893 -2 2 2 50 + 3831 256 1 Au 6 5 2 -2 1 F dxy 6.237 -2 2 2 51 + 3832 256 1 Au 7 5 2 -1 1 F dyz 6.237 -2 2 2 52 + 3833 256 1 Au 8 5 2 0 1 F dz2 6.237 -2 2 2 53 + 3834 256 1 Au 9 5 2 1 1 F dxz 6.237 -2 2 2 54 + 3835 256 1 Au 10 5 2 2 1 F dx2-y2 6.237 -2 2 2 55 + 3836 256 1 Au 11 5 2 -2 2 F dxy 2.353 -2 2 2 56 + 3837 256 1 Au 12 5 2 -1 2 F dyz 2.353 -2 2 2 57 + 3838 256 1 Au 13 5 2 0 2 F dz2 2.353 -2 2 2 58 + 3839 256 1 Au 14 5 2 1 2 F dxz 2.353 -2 2 2 59 + 3840 256 1 Au 15 5 2 2 2 F dx2-y2 2.353 -2 2 2 60 + 3841 257 1 Au 1 6 0 0 1 F s 6.557 -1 2 2 1 + 3842 257 1 Au 2 6 0 0 2 F s 4.181 -1 2 2 2 + 3843 257 1 Au 3 6 1 -1 1 F py 6.893 -1 2 2 3 + 3844 257 1 Au 4 6 1 0 1 F pz 6.893 -1 2 2 4 + 3845 257 1 Au 5 6 1 1 1 F px 6.893 -1 2 2 5 + 3846 257 1 Au 6 5 2 -2 1 F dxy 6.237 -1 2 2 6 + 3847 257 1 Au 7 5 2 -1 1 F dyz 6.237 -1 2 2 7 + 3848 257 1 Au 8 5 2 0 1 F dz2 6.237 -1 2 2 8 + 3849 257 1 Au 9 5 2 1 1 F dxz 6.237 -1 2 2 9 + 3850 257 1 Au 10 5 2 2 1 F dx2-y2 6.237 -1 2 2 10 + 3851 257 1 Au 11 5 2 -2 2 F dxy 2.353 -1 2 2 11 + 3852 257 1 Au 12 5 2 -1 2 F dyz 2.353 -1 2 2 12 + 3853 257 1 Au 13 5 2 0 2 F dz2 2.353 -1 2 2 13 + 3854 257 1 Au 14 5 2 1 2 F dxz 2.353 -1 2 2 14 + 3855 257 1 Au 15 5 2 2 2 F dx2-y2 2.353 -1 2 2 15 + 3856 258 1 Au 1 6 0 0 1 F s 6.557 -1 2 2 16 + 3857 258 1 Au 2 6 0 0 2 F s 4.181 -1 2 2 17 + 3858 258 1 Au 3 6 1 -1 1 F py 6.893 -1 2 2 18 + 3859 258 1 Au 4 6 1 0 1 F pz 6.893 -1 2 2 19 + 3860 258 1 Au 5 6 1 1 1 F px 6.893 -1 2 2 20 + 3861 258 1 Au 6 5 2 -2 1 F dxy 6.237 -1 2 2 21 + 3862 258 1 Au 7 5 2 -1 1 F dyz 6.237 -1 2 2 22 + 3863 258 1 Au 8 5 2 0 1 F dz2 6.237 -1 2 2 23 + 3864 258 1 Au 9 5 2 1 1 F dxz 6.237 -1 2 2 24 + 3865 258 1 Au 10 5 2 2 1 F dx2-y2 6.237 -1 2 2 25 + 3866 258 1 Au 11 5 2 -2 2 F dxy 2.353 -1 2 2 26 + 3867 258 1 Au 12 5 2 -1 2 F dyz 2.353 -1 2 2 27 + 3868 258 1 Au 13 5 2 0 2 F dz2 2.353 -1 2 2 28 + 3869 258 1 Au 14 5 2 1 2 F dxz 2.353 -1 2 2 29 + 3870 258 1 Au 15 5 2 2 2 F dx2-y2 2.353 -1 2 2 30 + 3871 259 1 Au 1 6 0 0 1 F s 6.557 -1 2 2 31 + 3872 259 1 Au 2 6 0 0 2 F s 4.181 -1 2 2 32 + 3873 259 1 Au 3 6 1 -1 1 F py 6.893 -1 2 2 33 + 3874 259 1 Au 4 6 1 0 1 F pz 6.893 -1 2 2 34 + 3875 259 1 Au 5 6 1 1 1 F px 6.893 -1 2 2 35 + 3876 259 1 Au 6 5 2 -2 1 F dxy 6.237 -1 2 2 36 + 3877 259 1 Au 7 5 2 -1 1 F dyz 6.237 -1 2 2 37 + 3878 259 1 Au 8 5 2 0 1 F dz2 6.237 -1 2 2 38 + 3879 259 1 Au 9 5 2 1 1 F dxz 6.237 -1 2 2 39 + 3880 259 1 Au 10 5 2 2 1 F dx2-y2 6.237 -1 2 2 40 + 3881 259 1 Au 11 5 2 -2 2 F dxy 2.353 -1 2 2 41 + 3882 259 1 Au 12 5 2 -1 2 F dyz 2.353 -1 2 2 42 + 3883 259 1 Au 13 5 2 0 2 F dz2 2.353 -1 2 2 43 + 3884 259 1 Au 14 5 2 1 2 F dxz 2.353 -1 2 2 44 + 3885 259 1 Au 15 5 2 2 2 F dx2-y2 2.353 -1 2 2 45 + 3886 260 1 Au 1 6 0 0 1 F s 6.557 -1 2 2 46 + 3887 260 1 Au 2 6 0 0 2 F s 4.181 -1 2 2 47 + 3888 260 1 Au 3 6 1 -1 1 F py 6.893 -1 2 2 48 + 3889 260 1 Au 4 6 1 0 1 F pz 6.893 -1 2 2 49 + 3890 260 1 Au 5 6 1 1 1 F px 6.893 -1 2 2 50 + 3891 260 1 Au 6 5 2 -2 1 F dxy 6.237 -1 2 2 51 + 3892 260 1 Au 7 5 2 -1 1 F dyz 6.237 -1 2 2 52 + 3893 260 1 Au 8 5 2 0 1 F dz2 6.237 -1 2 2 53 + 3894 260 1 Au 9 5 2 1 1 F dxz 6.237 -1 2 2 54 + 3895 260 1 Au 10 5 2 2 1 F dx2-y2 6.237 -1 2 2 55 + 3896 260 1 Au 11 5 2 -2 2 F dxy 2.353 -1 2 2 56 + 3897 260 1 Au 12 5 2 -1 2 F dyz 2.353 -1 2 2 57 + 3898 260 1 Au 13 5 2 0 2 F dz2 2.353 -1 2 2 58 + 3899 260 1 Au 14 5 2 1 2 F dxz 2.353 -1 2 2 59 + 3900 260 1 Au 15 5 2 2 2 F dx2-y2 2.353 -1 2 2 60 + 3901 261 1 Au 1 6 0 0 1 F s 6.557 0 -2 2 1 + 3902 261 1 Au 2 6 0 0 2 F s 4.181 0 -2 2 2 + 3903 261 1 Au 3 6 1 -1 1 F py 6.893 0 -2 2 3 + 3904 261 1 Au 4 6 1 0 1 F pz 6.893 0 -2 2 4 + 3905 261 1 Au 5 6 1 1 1 F px 6.893 0 -2 2 5 + 3906 261 1 Au 6 5 2 -2 1 F dxy 6.237 0 -2 2 6 + 3907 261 1 Au 7 5 2 -1 1 F dyz 6.237 0 -2 2 7 + 3908 261 1 Au 8 5 2 0 1 F dz2 6.237 0 -2 2 8 + 3909 261 1 Au 9 5 2 1 1 F dxz 6.237 0 -2 2 9 + 3910 261 1 Au 10 5 2 2 1 F dx2-y2 6.237 0 -2 2 10 + 3911 261 1 Au 11 5 2 -2 2 F dxy 2.353 0 -2 2 11 + 3912 261 1 Au 12 5 2 -1 2 F dyz 2.353 0 -2 2 12 + 3913 261 1 Au 13 5 2 0 2 F dz2 2.353 0 -2 2 13 + 3914 261 1 Au 14 5 2 1 2 F dxz 2.353 0 -2 2 14 + 3915 261 1 Au 15 5 2 2 2 F dx2-y2 2.353 0 -2 2 15 + 3916 262 1 Au 1 6 0 0 1 F s 6.557 0 -2 2 16 + 3917 262 1 Au 2 6 0 0 2 F s 4.181 0 -2 2 17 + 3918 262 1 Au 3 6 1 -1 1 F py 6.893 0 -2 2 18 + 3919 262 1 Au 4 6 1 0 1 F pz 6.893 0 -2 2 19 + 3920 262 1 Au 5 6 1 1 1 F px 6.893 0 -2 2 20 + 3921 262 1 Au 6 5 2 -2 1 F dxy 6.237 0 -2 2 21 + 3922 262 1 Au 7 5 2 -1 1 F dyz 6.237 0 -2 2 22 + 3923 262 1 Au 8 5 2 0 1 F dz2 6.237 0 -2 2 23 + 3924 262 1 Au 9 5 2 1 1 F dxz 6.237 0 -2 2 24 + 3925 262 1 Au 10 5 2 2 1 F dx2-y2 6.237 0 -2 2 25 + 3926 262 1 Au 11 5 2 -2 2 F dxy 2.353 0 -2 2 26 + 3927 262 1 Au 12 5 2 -1 2 F dyz 2.353 0 -2 2 27 + 3928 262 1 Au 13 5 2 0 2 F dz2 2.353 0 -2 2 28 + 3929 262 1 Au 14 5 2 1 2 F dxz 2.353 0 -2 2 29 + 3930 262 1 Au 15 5 2 2 2 F dx2-y2 2.353 0 -2 2 30 + 3931 263 1 Au 1 6 0 0 1 F s 6.557 0 -2 2 31 + 3932 263 1 Au 2 6 0 0 2 F s 4.181 0 -2 2 32 + 3933 263 1 Au 3 6 1 -1 1 F py 6.893 0 -2 2 33 + 3934 263 1 Au 4 6 1 0 1 F pz 6.893 0 -2 2 34 + 3935 263 1 Au 5 6 1 1 1 F px 6.893 0 -2 2 35 + 3936 263 1 Au 6 5 2 -2 1 F dxy 6.237 0 -2 2 36 + 3937 263 1 Au 7 5 2 -1 1 F dyz 6.237 0 -2 2 37 + 3938 263 1 Au 8 5 2 0 1 F dz2 6.237 0 -2 2 38 + 3939 263 1 Au 9 5 2 1 1 F dxz 6.237 0 -2 2 39 + 3940 263 1 Au 10 5 2 2 1 F dx2-y2 6.237 0 -2 2 40 + 3941 263 1 Au 11 5 2 -2 2 F dxy 2.353 0 -2 2 41 + 3942 263 1 Au 12 5 2 -1 2 F dyz 2.353 0 -2 2 42 + 3943 263 1 Au 13 5 2 0 2 F dz2 2.353 0 -2 2 43 + 3944 263 1 Au 14 5 2 1 2 F dxz 2.353 0 -2 2 44 + 3945 263 1 Au 15 5 2 2 2 F dx2-y2 2.353 0 -2 2 45 + 3946 264 1 Au 1 6 0 0 1 F s 6.557 0 -2 2 46 + 3947 264 1 Au 2 6 0 0 2 F s 4.181 0 -2 2 47 + 3948 264 1 Au 3 6 1 -1 1 F py 6.893 0 -2 2 48 + 3949 264 1 Au 4 6 1 0 1 F pz 6.893 0 -2 2 49 + 3950 264 1 Au 5 6 1 1 1 F px 6.893 0 -2 2 50 + 3951 264 1 Au 6 5 2 -2 1 F dxy 6.237 0 -2 2 51 + 3952 264 1 Au 7 5 2 -1 1 F dyz 6.237 0 -2 2 52 + 3953 264 1 Au 8 5 2 0 1 F dz2 6.237 0 -2 2 53 + 3954 264 1 Au 9 5 2 1 1 F dxz 6.237 0 -2 2 54 + 3955 264 1 Au 10 5 2 2 1 F dx2-y2 6.237 0 -2 2 55 + 3956 264 1 Au 11 5 2 -2 2 F dxy 2.353 0 -2 2 56 + 3957 264 1 Au 12 5 2 -1 2 F dyz 2.353 0 -2 2 57 + 3958 264 1 Au 13 5 2 0 2 F dz2 2.353 0 -2 2 58 + 3959 264 1 Au 14 5 2 1 2 F dxz 2.353 0 -2 2 59 + 3960 264 1 Au 15 5 2 2 2 F dx2-y2 2.353 0 -2 2 60 + 3961 265 1 Au 1 6 0 0 1 F s 6.557 1 -2 2 1 + 3962 265 1 Au 2 6 0 0 2 F s 4.181 1 -2 2 2 + 3963 265 1 Au 3 6 1 -1 1 F py 6.893 1 -2 2 3 + 3964 265 1 Au 4 6 1 0 1 F pz 6.893 1 -2 2 4 + 3965 265 1 Au 5 6 1 1 1 F px 6.893 1 -2 2 5 + 3966 265 1 Au 6 5 2 -2 1 F dxy 6.237 1 -2 2 6 + 3967 265 1 Au 7 5 2 -1 1 F dyz 6.237 1 -2 2 7 + 3968 265 1 Au 8 5 2 0 1 F dz2 6.237 1 -2 2 8 + 3969 265 1 Au 9 5 2 1 1 F dxz 6.237 1 -2 2 9 + 3970 265 1 Au 10 5 2 2 1 F dx2-y2 6.237 1 -2 2 10 + 3971 265 1 Au 11 5 2 -2 2 F dxy 2.353 1 -2 2 11 + 3972 265 1 Au 12 5 2 -1 2 F dyz 2.353 1 -2 2 12 + 3973 265 1 Au 13 5 2 0 2 F dz2 2.353 1 -2 2 13 + 3974 265 1 Au 14 5 2 1 2 F dxz 2.353 1 -2 2 14 + 3975 265 1 Au 15 5 2 2 2 F dx2-y2 2.353 1 -2 2 15 + 3976 266 1 Au 1 6 0 0 1 F s 6.557 1 -2 2 16 + 3977 266 1 Au 2 6 0 0 2 F s 4.181 1 -2 2 17 + 3978 266 1 Au 3 6 1 -1 1 F py 6.893 1 -2 2 18 + 3979 266 1 Au 4 6 1 0 1 F pz 6.893 1 -2 2 19 + 3980 266 1 Au 5 6 1 1 1 F px 6.893 1 -2 2 20 + 3981 266 1 Au 6 5 2 -2 1 F dxy 6.237 1 -2 2 21 + 3982 266 1 Au 7 5 2 -1 1 F dyz 6.237 1 -2 2 22 + 3983 266 1 Au 8 5 2 0 1 F dz2 6.237 1 -2 2 23 + 3984 266 1 Au 9 5 2 1 1 F dxz 6.237 1 -2 2 24 + 3985 266 1 Au 10 5 2 2 1 F dx2-y2 6.237 1 -2 2 25 + 3986 266 1 Au 11 5 2 -2 2 F dxy 2.353 1 -2 2 26 + 3987 266 1 Au 12 5 2 -1 2 F dyz 2.353 1 -2 2 27 + 3988 266 1 Au 13 5 2 0 2 F dz2 2.353 1 -2 2 28 + 3989 266 1 Au 14 5 2 1 2 F dxz 2.353 1 -2 2 29 + 3990 266 1 Au 15 5 2 2 2 F dx2-y2 2.353 1 -2 2 30 + 3991 267 1 Au 1 6 0 0 1 F s 6.557 1 -2 2 31 + 3992 267 1 Au 2 6 0 0 2 F s 4.181 1 -2 2 32 + 3993 267 1 Au 3 6 1 -1 1 F py 6.893 1 -2 2 33 + 3994 267 1 Au 4 6 1 0 1 F pz 6.893 1 -2 2 34 + 3995 267 1 Au 5 6 1 1 1 F px 6.893 1 -2 2 35 + 3996 267 1 Au 6 5 2 -2 1 F dxy 6.237 1 -2 2 36 + 3997 267 1 Au 7 5 2 -1 1 F dyz 6.237 1 -2 2 37 + 3998 267 1 Au 8 5 2 0 1 F dz2 6.237 1 -2 2 38 + 3999 267 1 Au 9 5 2 1 1 F dxz 6.237 1 -2 2 39 + 4000 267 1 Au 10 5 2 2 1 F dx2-y2 6.237 1 -2 2 40 + 4001 267 1 Au 11 5 2 -2 2 F dxy 2.353 1 -2 2 41 + 4002 267 1 Au 12 5 2 -1 2 F dyz 2.353 1 -2 2 42 + 4003 267 1 Au 13 5 2 0 2 F dz2 2.353 1 -2 2 43 + 4004 267 1 Au 14 5 2 1 2 F dxz 2.353 1 -2 2 44 + 4005 267 1 Au 15 5 2 2 2 F dx2-y2 2.353 1 -2 2 45 + 4006 268 1 Au 1 6 0 0 1 F s 6.557 1 -2 2 46 + 4007 268 1 Au 2 6 0 0 2 F s 4.181 1 -2 2 47 + 4008 268 1 Au 3 6 1 -1 1 F py 6.893 1 -2 2 48 + 4009 268 1 Au 4 6 1 0 1 F pz 6.893 1 -2 2 49 + 4010 268 1 Au 5 6 1 1 1 F px 6.893 1 -2 2 50 + 4011 268 1 Au 6 5 2 -2 1 F dxy 6.237 1 -2 2 51 + 4012 268 1 Au 7 5 2 -1 1 F dyz 6.237 1 -2 2 52 + 4013 268 1 Au 8 5 2 0 1 F dz2 6.237 1 -2 2 53 + 4014 268 1 Au 9 5 2 1 1 F dxz 6.237 1 -2 2 54 + 4015 268 1 Au 10 5 2 2 1 F dx2-y2 6.237 1 -2 2 55 + 4016 268 1 Au 11 5 2 -2 2 F dxy 2.353 1 -2 2 56 + 4017 268 1 Au 12 5 2 -1 2 F dyz 2.353 1 -2 2 57 + 4018 268 1 Au 13 5 2 0 2 F dz2 2.353 1 -2 2 58 + 4019 268 1 Au 14 5 2 1 2 F dxz 2.353 1 -2 2 59 + 4020 268 1 Au 15 5 2 2 2 F dx2-y2 2.353 1 -2 2 60 + 4021 269 1 Au 1 6 0 0 1 F s 6.557 2 -2 2 1 + 4022 269 1 Au 2 6 0 0 2 F s 4.181 2 -2 2 2 + 4023 269 1 Au 3 6 1 -1 1 F py 6.893 2 -2 2 3 + 4024 269 1 Au 4 6 1 0 1 F pz 6.893 2 -2 2 4 + 4025 269 1 Au 5 6 1 1 1 F px 6.893 2 -2 2 5 + 4026 269 1 Au 6 5 2 -2 1 F dxy 6.237 2 -2 2 6 + 4027 269 1 Au 7 5 2 -1 1 F dyz 6.237 2 -2 2 7 + 4028 269 1 Au 8 5 2 0 1 F dz2 6.237 2 -2 2 8 + 4029 269 1 Au 9 5 2 1 1 F dxz 6.237 2 -2 2 9 + 4030 269 1 Au 10 5 2 2 1 F dx2-y2 6.237 2 -2 2 10 + 4031 269 1 Au 11 5 2 -2 2 F dxy 2.353 2 -2 2 11 + 4032 269 1 Au 12 5 2 -1 2 F dyz 2.353 2 -2 2 12 + 4033 269 1 Au 13 5 2 0 2 F dz2 2.353 2 -2 2 13 + 4034 269 1 Au 14 5 2 1 2 F dxz 2.353 2 -2 2 14 + 4035 269 1 Au 15 5 2 2 2 F dx2-y2 2.353 2 -2 2 15 + 4036 270 1 Au 1 6 0 0 1 F s 6.557 2 -2 2 16 + 4037 270 1 Au 2 6 0 0 2 F s 4.181 2 -2 2 17 + 4038 270 1 Au 3 6 1 -1 1 F py 6.893 2 -2 2 18 + 4039 270 1 Au 4 6 1 0 1 F pz 6.893 2 -2 2 19 + 4040 270 1 Au 5 6 1 1 1 F px 6.893 2 -2 2 20 + 4041 270 1 Au 6 5 2 -2 1 F dxy 6.237 2 -2 2 21 + 4042 270 1 Au 7 5 2 -1 1 F dyz 6.237 2 -2 2 22 + 4043 270 1 Au 8 5 2 0 1 F dz2 6.237 2 -2 2 23 + 4044 270 1 Au 9 5 2 1 1 F dxz 6.237 2 -2 2 24 + 4045 270 1 Au 10 5 2 2 1 F dx2-y2 6.237 2 -2 2 25 + 4046 270 1 Au 11 5 2 -2 2 F dxy 2.353 2 -2 2 26 + 4047 270 1 Au 12 5 2 -1 2 F dyz 2.353 2 -2 2 27 + 4048 270 1 Au 13 5 2 0 2 F dz2 2.353 2 -2 2 28 + 4049 270 1 Au 14 5 2 1 2 F dxz 2.353 2 -2 2 29 + 4050 270 1 Au 15 5 2 2 2 F dx2-y2 2.353 2 -2 2 30 + 4051 271 1 Au 1 6 0 0 1 F s 6.557 2 -2 2 31 + 4052 271 1 Au 2 6 0 0 2 F s 4.181 2 -2 2 32 + 4053 271 1 Au 3 6 1 -1 1 F py 6.893 2 -2 2 33 + 4054 271 1 Au 4 6 1 0 1 F pz 6.893 2 -2 2 34 + 4055 271 1 Au 5 6 1 1 1 F px 6.893 2 -2 2 35 + 4056 271 1 Au 6 5 2 -2 1 F dxy 6.237 2 -2 2 36 + 4057 271 1 Au 7 5 2 -1 1 F dyz 6.237 2 -2 2 37 + 4058 271 1 Au 8 5 2 0 1 F dz2 6.237 2 -2 2 38 + 4059 271 1 Au 9 5 2 1 1 F dxz 6.237 2 -2 2 39 + 4060 271 1 Au 10 5 2 2 1 F dx2-y2 6.237 2 -2 2 40 + 4061 271 1 Au 11 5 2 -2 2 F dxy 2.353 2 -2 2 41 + 4062 271 1 Au 12 5 2 -1 2 F dyz 2.353 2 -2 2 42 + 4063 271 1 Au 13 5 2 0 2 F dz2 2.353 2 -2 2 43 + 4064 271 1 Au 14 5 2 1 2 F dxz 2.353 2 -2 2 44 + 4065 271 1 Au 15 5 2 2 2 F dx2-y2 2.353 2 -2 2 45 + 4066 272 1 Au 1 6 0 0 1 F s 6.557 2 -2 2 46 + 4067 272 1 Au 2 6 0 0 2 F s 4.181 2 -2 2 47 + 4068 272 1 Au 3 6 1 -1 1 F py 6.893 2 -2 2 48 + 4069 272 1 Au 4 6 1 0 1 F pz 6.893 2 -2 2 49 + 4070 272 1 Au 5 6 1 1 1 F px 6.893 2 -2 2 50 + 4071 272 1 Au 6 5 2 -2 1 F dxy 6.237 2 -2 2 51 + 4072 272 1 Au 7 5 2 -1 1 F dyz 6.237 2 -2 2 52 + 4073 272 1 Au 8 5 2 0 1 F dz2 6.237 2 -2 2 53 + 4074 272 1 Au 9 5 2 1 1 F dxz 6.237 2 -2 2 54 + 4075 272 1 Au 10 5 2 2 1 F dx2-y2 6.237 2 -2 2 55 + 4076 272 1 Au 11 5 2 -2 2 F dxy 2.353 2 -2 2 56 + 4077 272 1 Au 12 5 2 -1 2 F dyz 2.353 2 -2 2 57 + 4078 272 1 Au 13 5 2 0 2 F dz2 2.353 2 -2 2 58 + 4079 272 1 Au 14 5 2 1 2 F dxz 2.353 2 -2 2 59 + 4080 272 1 Au 15 5 2 2 2 F dx2-y2 2.353 2 -2 2 60 + 4081 273 1 Au 1 6 0 0 1 F s 6.557 -2 -2 2 1 + 4082 273 1 Au 2 6 0 0 2 F s 4.181 -2 -2 2 2 + 4083 273 1 Au 3 6 1 -1 1 F py 6.893 -2 -2 2 3 + 4084 273 1 Au 4 6 1 0 1 F pz 6.893 -2 -2 2 4 + 4085 273 1 Au 5 6 1 1 1 F px 6.893 -2 -2 2 5 + 4086 273 1 Au 6 5 2 -2 1 F dxy 6.237 -2 -2 2 6 + 4087 273 1 Au 7 5 2 -1 1 F dyz 6.237 -2 -2 2 7 + 4088 273 1 Au 8 5 2 0 1 F dz2 6.237 -2 -2 2 8 + 4089 273 1 Au 9 5 2 1 1 F dxz 6.237 -2 -2 2 9 + 4090 273 1 Au 10 5 2 2 1 F dx2-y2 6.237 -2 -2 2 10 + 4091 273 1 Au 11 5 2 -2 2 F dxy 2.353 -2 -2 2 11 + 4092 273 1 Au 12 5 2 -1 2 F dyz 2.353 -2 -2 2 12 + 4093 273 1 Au 13 5 2 0 2 F dz2 2.353 -2 -2 2 13 + 4094 273 1 Au 14 5 2 1 2 F dxz 2.353 -2 -2 2 14 + 4095 273 1 Au 15 5 2 2 2 F dx2-y2 2.353 -2 -2 2 15 + 4096 274 1 Au 1 6 0 0 1 F s 6.557 -2 -2 2 16 + 4097 274 1 Au 2 6 0 0 2 F s 4.181 -2 -2 2 17 + 4098 274 1 Au 3 6 1 -1 1 F py 6.893 -2 -2 2 18 + 4099 274 1 Au 4 6 1 0 1 F pz 6.893 -2 -2 2 19 + 4100 274 1 Au 5 6 1 1 1 F px 6.893 -2 -2 2 20 + 4101 274 1 Au 6 5 2 -2 1 F dxy 6.237 -2 -2 2 21 + 4102 274 1 Au 7 5 2 -1 1 F dyz 6.237 -2 -2 2 22 + 4103 274 1 Au 8 5 2 0 1 F dz2 6.237 -2 -2 2 23 + 4104 274 1 Au 9 5 2 1 1 F dxz 6.237 -2 -2 2 24 + 4105 274 1 Au 10 5 2 2 1 F dx2-y2 6.237 -2 -2 2 25 + 4106 274 1 Au 11 5 2 -2 2 F dxy 2.353 -2 -2 2 26 + 4107 274 1 Au 12 5 2 -1 2 F dyz 2.353 -2 -2 2 27 + 4108 274 1 Au 13 5 2 0 2 F dz2 2.353 -2 -2 2 28 + 4109 274 1 Au 14 5 2 1 2 F dxz 2.353 -2 -2 2 29 + 4110 274 1 Au 15 5 2 2 2 F dx2-y2 2.353 -2 -2 2 30 + 4111 275 1 Au 1 6 0 0 1 F s 6.557 -2 -2 2 31 + 4112 275 1 Au 2 6 0 0 2 F s 4.181 -2 -2 2 32 + 4113 275 1 Au 3 6 1 -1 1 F py 6.893 -2 -2 2 33 + 4114 275 1 Au 4 6 1 0 1 F pz 6.893 -2 -2 2 34 + 4115 275 1 Au 5 6 1 1 1 F px 6.893 -2 -2 2 35 + 4116 275 1 Au 6 5 2 -2 1 F dxy 6.237 -2 -2 2 36 + 4117 275 1 Au 7 5 2 -1 1 F dyz 6.237 -2 -2 2 37 + 4118 275 1 Au 8 5 2 0 1 F dz2 6.237 -2 -2 2 38 + 4119 275 1 Au 9 5 2 1 1 F dxz 6.237 -2 -2 2 39 + 4120 275 1 Au 10 5 2 2 1 F dx2-y2 6.237 -2 -2 2 40 + 4121 275 1 Au 11 5 2 -2 2 F dxy 2.353 -2 -2 2 41 + 4122 275 1 Au 12 5 2 -1 2 F dyz 2.353 -2 -2 2 42 + 4123 275 1 Au 13 5 2 0 2 F dz2 2.353 -2 -2 2 43 + 4124 275 1 Au 14 5 2 1 2 F dxz 2.353 -2 -2 2 44 + 4125 275 1 Au 15 5 2 2 2 F dx2-y2 2.353 -2 -2 2 45 + 4126 276 1 Au 1 6 0 0 1 F s 6.557 -2 -2 2 46 + 4127 276 1 Au 2 6 0 0 2 F s 4.181 -2 -2 2 47 + 4128 276 1 Au 3 6 1 -1 1 F py 6.893 -2 -2 2 48 + 4129 276 1 Au 4 6 1 0 1 F pz 6.893 -2 -2 2 49 + 4130 276 1 Au 5 6 1 1 1 F px 6.893 -2 -2 2 50 + 4131 276 1 Au 6 5 2 -2 1 F dxy 6.237 -2 -2 2 51 + 4132 276 1 Au 7 5 2 -1 1 F dyz 6.237 -2 -2 2 52 + 4133 276 1 Au 8 5 2 0 1 F dz2 6.237 -2 -2 2 53 + 4134 276 1 Au 9 5 2 1 1 F dxz 6.237 -2 -2 2 54 + 4135 276 1 Au 10 5 2 2 1 F dx2-y2 6.237 -2 -2 2 55 + 4136 276 1 Au 11 5 2 -2 2 F dxy 2.353 -2 -2 2 56 + 4137 276 1 Au 12 5 2 -1 2 F dyz 2.353 -2 -2 2 57 + 4138 276 1 Au 13 5 2 0 2 F dz2 2.353 -2 -2 2 58 + 4139 276 1 Au 14 5 2 1 2 F dxz 2.353 -2 -2 2 59 + 4140 276 1 Au 15 5 2 2 2 F dx2-y2 2.353 -2 -2 2 60 + 4141 277 1 Au 1 6 0 0 1 F s 6.557 -1 -2 2 1 + 4142 277 1 Au 2 6 0 0 2 F s 4.181 -1 -2 2 2 + 4143 277 1 Au 3 6 1 -1 1 F py 6.893 -1 -2 2 3 + 4144 277 1 Au 4 6 1 0 1 F pz 6.893 -1 -2 2 4 + 4145 277 1 Au 5 6 1 1 1 F px 6.893 -1 -2 2 5 + 4146 277 1 Au 6 5 2 -2 1 F dxy 6.237 -1 -2 2 6 + 4147 277 1 Au 7 5 2 -1 1 F dyz 6.237 -1 -2 2 7 + 4148 277 1 Au 8 5 2 0 1 F dz2 6.237 -1 -2 2 8 + 4149 277 1 Au 9 5 2 1 1 F dxz 6.237 -1 -2 2 9 + 4150 277 1 Au 10 5 2 2 1 F dx2-y2 6.237 -1 -2 2 10 + 4151 277 1 Au 11 5 2 -2 2 F dxy 2.353 -1 -2 2 11 + 4152 277 1 Au 12 5 2 -1 2 F dyz 2.353 -1 -2 2 12 + 4153 277 1 Au 13 5 2 0 2 F dz2 2.353 -1 -2 2 13 + 4154 277 1 Au 14 5 2 1 2 F dxz 2.353 -1 -2 2 14 + 4155 277 1 Au 15 5 2 2 2 F dx2-y2 2.353 -1 -2 2 15 + 4156 278 1 Au 1 6 0 0 1 F s 6.557 -1 -2 2 16 + 4157 278 1 Au 2 6 0 0 2 F s 4.181 -1 -2 2 17 + 4158 278 1 Au 3 6 1 -1 1 F py 6.893 -1 -2 2 18 + 4159 278 1 Au 4 6 1 0 1 F pz 6.893 -1 -2 2 19 + 4160 278 1 Au 5 6 1 1 1 F px 6.893 -1 -2 2 20 + 4161 278 1 Au 6 5 2 -2 1 F dxy 6.237 -1 -2 2 21 + 4162 278 1 Au 7 5 2 -1 1 F dyz 6.237 -1 -2 2 22 + 4163 278 1 Au 8 5 2 0 1 F dz2 6.237 -1 -2 2 23 + 4164 278 1 Au 9 5 2 1 1 F dxz 6.237 -1 -2 2 24 + 4165 278 1 Au 10 5 2 2 1 F dx2-y2 6.237 -1 -2 2 25 + 4166 278 1 Au 11 5 2 -2 2 F dxy 2.353 -1 -2 2 26 + 4167 278 1 Au 12 5 2 -1 2 F dyz 2.353 -1 -2 2 27 + 4168 278 1 Au 13 5 2 0 2 F dz2 2.353 -1 -2 2 28 + 4169 278 1 Au 14 5 2 1 2 F dxz 2.353 -1 -2 2 29 + 4170 278 1 Au 15 5 2 2 2 F dx2-y2 2.353 -1 -2 2 30 + 4171 279 1 Au 1 6 0 0 1 F s 6.557 -1 -2 2 31 + 4172 279 1 Au 2 6 0 0 2 F s 4.181 -1 -2 2 32 + 4173 279 1 Au 3 6 1 -1 1 F py 6.893 -1 -2 2 33 + 4174 279 1 Au 4 6 1 0 1 F pz 6.893 -1 -2 2 34 + 4175 279 1 Au 5 6 1 1 1 F px 6.893 -1 -2 2 35 + 4176 279 1 Au 6 5 2 -2 1 F dxy 6.237 -1 -2 2 36 + 4177 279 1 Au 7 5 2 -1 1 F dyz 6.237 -1 -2 2 37 + 4178 279 1 Au 8 5 2 0 1 F dz2 6.237 -1 -2 2 38 + 4179 279 1 Au 9 5 2 1 1 F dxz 6.237 -1 -2 2 39 + 4180 279 1 Au 10 5 2 2 1 F dx2-y2 6.237 -1 -2 2 40 + 4181 279 1 Au 11 5 2 -2 2 F dxy 2.353 -1 -2 2 41 + 4182 279 1 Au 12 5 2 -1 2 F dyz 2.353 -1 -2 2 42 + 4183 279 1 Au 13 5 2 0 2 F dz2 2.353 -1 -2 2 43 + 4184 279 1 Au 14 5 2 1 2 F dxz 2.353 -1 -2 2 44 + 4185 279 1 Au 15 5 2 2 2 F dx2-y2 2.353 -1 -2 2 45 + 4186 280 1 Au 1 6 0 0 1 F s 6.557 -1 -2 2 46 + 4187 280 1 Au 2 6 0 0 2 F s 4.181 -1 -2 2 47 + 4188 280 1 Au 3 6 1 -1 1 F py 6.893 -1 -2 2 48 + 4189 280 1 Au 4 6 1 0 1 F pz 6.893 -1 -2 2 49 + 4190 280 1 Au 5 6 1 1 1 F px 6.893 -1 -2 2 50 + 4191 280 1 Au 6 5 2 -2 1 F dxy 6.237 -1 -2 2 51 + 4192 280 1 Au 7 5 2 -1 1 F dyz 6.237 -1 -2 2 52 + 4193 280 1 Au 8 5 2 0 1 F dz2 6.237 -1 -2 2 53 + 4194 280 1 Au 9 5 2 1 1 F dxz 6.237 -1 -2 2 54 + 4195 280 1 Au 10 5 2 2 1 F dx2-y2 6.237 -1 -2 2 55 + 4196 280 1 Au 11 5 2 -2 2 F dxy 2.353 -1 -2 2 56 + 4197 280 1 Au 12 5 2 -1 2 F dyz 2.353 -1 -2 2 57 + 4198 280 1 Au 13 5 2 0 2 F dz2 2.353 -1 -2 2 58 + 4199 280 1 Au 14 5 2 1 2 F dxz 2.353 -1 -2 2 59 + 4200 280 1 Au 15 5 2 2 2 F dx2-y2 2.353 -1 -2 2 60 + 4201 281 1 Au 1 6 0 0 1 F s 6.557 0 -1 2 1 + 4202 281 1 Au 2 6 0 0 2 F s 4.181 0 -1 2 2 + 4203 281 1 Au 3 6 1 -1 1 F py 6.893 0 -1 2 3 + 4204 281 1 Au 4 6 1 0 1 F pz 6.893 0 -1 2 4 + 4205 281 1 Au 5 6 1 1 1 F px 6.893 0 -1 2 5 + 4206 281 1 Au 6 5 2 -2 1 F dxy 6.237 0 -1 2 6 + 4207 281 1 Au 7 5 2 -1 1 F dyz 6.237 0 -1 2 7 + 4208 281 1 Au 8 5 2 0 1 F dz2 6.237 0 -1 2 8 + 4209 281 1 Au 9 5 2 1 1 F dxz 6.237 0 -1 2 9 + 4210 281 1 Au 10 5 2 2 1 F dx2-y2 6.237 0 -1 2 10 + 4211 281 1 Au 11 5 2 -2 2 F dxy 2.353 0 -1 2 11 + 4212 281 1 Au 12 5 2 -1 2 F dyz 2.353 0 -1 2 12 + 4213 281 1 Au 13 5 2 0 2 F dz2 2.353 0 -1 2 13 + 4214 281 1 Au 14 5 2 1 2 F dxz 2.353 0 -1 2 14 + 4215 281 1 Au 15 5 2 2 2 F dx2-y2 2.353 0 -1 2 15 + 4216 282 1 Au 1 6 0 0 1 F s 6.557 0 -1 2 16 + 4217 282 1 Au 2 6 0 0 2 F s 4.181 0 -1 2 17 + 4218 282 1 Au 3 6 1 -1 1 F py 6.893 0 -1 2 18 + 4219 282 1 Au 4 6 1 0 1 F pz 6.893 0 -1 2 19 + 4220 282 1 Au 5 6 1 1 1 F px 6.893 0 -1 2 20 + 4221 282 1 Au 6 5 2 -2 1 F dxy 6.237 0 -1 2 21 + 4222 282 1 Au 7 5 2 -1 1 F dyz 6.237 0 -1 2 22 + 4223 282 1 Au 8 5 2 0 1 F dz2 6.237 0 -1 2 23 + 4224 282 1 Au 9 5 2 1 1 F dxz 6.237 0 -1 2 24 + 4225 282 1 Au 10 5 2 2 1 F dx2-y2 6.237 0 -1 2 25 + 4226 282 1 Au 11 5 2 -2 2 F dxy 2.353 0 -1 2 26 + 4227 282 1 Au 12 5 2 -1 2 F dyz 2.353 0 -1 2 27 + 4228 282 1 Au 13 5 2 0 2 F dz2 2.353 0 -1 2 28 + 4229 282 1 Au 14 5 2 1 2 F dxz 2.353 0 -1 2 29 + 4230 282 1 Au 15 5 2 2 2 F dx2-y2 2.353 0 -1 2 30 + 4231 283 1 Au 1 6 0 0 1 F s 6.557 0 -1 2 31 + 4232 283 1 Au 2 6 0 0 2 F s 4.181 0 -1 2 32 + 4233 283 1 Au 3 6 1 -1 1 F py 6.893 0 -1 2 33 + 4234 283 1 Au 4 6 1 0 1 F pz 6.893 0 -1 2 34 + 4235 283 1 Au 5 6 1 1 1 F px 6.893 0 -1 2 35 + 4236 283 1 Au 6 5 2 -2 1 F dxy 6.237 0 -1 2 36 + 4237 283 1 Au 7 5 2 -1 1 F dyz 6.237 0 -1 2 37 + 4238 283 1 Au 8 5 2 0 1 F dz2 6.237 0 -1 2 38 + 4239 283 1 Au 9 5 2 1 1 F dxz 6.237 0 -1 2 39 + 4240 283 1 Au 10 5 2 2 1 F dx2-y2 6.237 0 -1 2 40 + 4241 283 1 Au 11 5 2 -2 2 F dxy 2.353 0 -1 2 41 + 4242 283 1 Au 12 5 2 -1 2 F dyz 2.353 0 -1 2 42 + 4243 283 1 Au 13 5 2 0 2 F dz2 2.353 0 -1 2 43 + 4244 283 1 Au 14 5 2 1 2 F dxz 2.353 0 -1 2 44 + 4245 283 1 Au 15 5 2 2 2 F dx2-y2 2.353 0 -1 2 45 + 4246 284 1 Au 1 6 0 0 1 F s 6.557 0 -1 2 46 + 4247 284 1 Au 2 6 0 0 2 F s 4.181 0 -1 2 47 + 4248 284 1 Au 3 6 1 -1 1 F py 6.893 0 -1 2 48 + 4249 284 1 Au 4 6 1 0 1 F pz 6.893 0 -1 2 49 + 4250 284 1 Au 5 6 1 1 1 F px 6.893 0 -1 2 50 + 4251 284 1 Au 6 5 2 -2 1 F dxy 6.237 0 -1 2 51 + 4252 284 1 Au 7 5 2 -1 1 F dyz 6.237 0 -1 2 52 + 4253 284 1 Au 8 5 2 0 1 F dz2 6.237 0 -1 2 53 + 4254 284 1 Au 9 5 2 1 1 F dxz 6.237 0 -1 2 54 + 4255 284 1 Au 10 5 2 2 1 F dx2-y2 6.237 0 -1 2 55 + 4256 284 1 Au 11 5 2 -2 2 F dxy 2.353 0 -1 2 56 + 4257 284 1 Au 12 5 2 -1 2 F dyz 2.353 0 -1 2 57 + 4258 284 1 Au 13 5 2 0 2 F dz2 2.353 0 -1 2 58 + 4259 284 1 Au 14 5 2 1 2 F dxz 2.353 0 -1 2 59 + 4260 284 1 Au 15 5 2 2 2 F dx2-y2 2.353 0 -1 2 60 + 4261 285 1 Au 1 6 0 0 1 F s 6.557 1 -1 2 1 + 4262 285 1 Au 2 6 0 0 2 F s 4.181 1 -1 2 2 + 4263 285 1 Au 3 6 1 -1 1 F py 6.893 1 -1 2 3 + 4264 285 1 Au 4 6 1 0 1 F pz 6.893 1 -1 2 4 + 4265 285 1 Au 5 6 1 1 1 F px 6.893 1 -1 2 5 + 4266 285 1 Au 6 5 2 -2 1 F dxy 6.237 1 -1 2 6 + 4267 285 1 Au 7 5 2 -1 1 F dyz 6.237 1 -1 2 7 + 4268 285 1 Au 8 5 2 0 1 F dz2 6.237 1 -1 2 8 + 4269 285 1 Au 9 5 2 1 1 F dxz 6.237 1 -1 2 9 + 4270 285 1 Au 10 5 2 2 1 F dx2-y2 6.237 1 -1 2 10 + 4271 285 1 Au 11 5 2 -2 2 F dxy 2.353 1 -1 2 11 + 4272 285 1 Au 12 5 2 -1 2 F dyz 2.353 1 -1 2 12 + 4273 285 1 Au 13 5 2 0 2 F dz2 2.353 1 -1 2 13 + 4274 285 1 Au 14 5 2 1 2 F dxz 2.353 1 -1 2 14 + 4275 285 1 Au 15 5 2 2 2 F dx2-y2 2.353 1 -1 2 15 + 4276 286 1 Au 1 6 0 0 1 F s 6.557 1 -1 2 16 + 4277 286 1 Au 2 6 0 0 2 F s 4.181 1 -1 2 17 + 4278 286 1 Au 3 6 1 -1 1 F py 6.893 1 -1 2 18 + 4279 286 1 Au 4 6 1 0 1 F pz 6.893 1 -1 2 19 + 4280 286 1 Au 5 6 1 1 1 F px 6.893 1 -1 2 20 + 4281 286 1 Au 6 5 2 -2 1 F dxy 6.237 1 -1 2 21 + 4282 286 1 Au 7 5 2 -1 1 F dyz 6.237 1 -1 2 22 + 4283 286 1 Au 8 5 2 0 1 F dz2 6.237 1 -1 2 23 + 4284 286 1 Au 9 5 2 1 1 F dxz 6.237 1 -1 2 24 + 4285 286 1 Au 10 5 2 2 1 F dx2-y2 6.237 1 -1 2 25 + 4286 286 1 Au 11 5 2 -2 2 F dxy 2.353 1 -1 2 26 + 4287 286 1 Au 12 5 2 -1 2 F dyz 2.353 1 -1 2 27 + 4288 286 1 Au 13 5 2 0 2 F dz2 2.353 1 -1 2 28 + 4289 286 1 Au 14 5 2 1 2 F dxz 2.353 1 -1 2 29 + 4290 286 1 Au 15 5 2 2 2 F dx2-y2 2.353 1 -1 2 30 + 4291 287 1 Au 1 6 0 0 1 F s 6.557 1 -1 2 31 + 4292 287 1 Au 2 6 0 0 2 F s 4.181 1 -1 2 32 + 4293 287 1 Au 3 6 1 -1 1 F py 6.893 1 -1 2 33 + 4294 287 1 Au 4 6 1 0 1 F pz 6.893 1 -1 2 34 + 4295 287 1 Au 5 6 1 1 1 F px 6.893 1 -1 2 35 + 4296 287 1 Au 6 5 2 -2 1 F dxy 6.237 1 -1 2 36 + 4297 287 1 Au 7 5 2 -1 1 F dyz 6.237 1 -1 2 37 + 4298 287 1 Au 8 5 2 0 1 F dz2 6.237 1 -1 2 38 + 4299 287 1 Au 9 5 2 1 1 F dxz 6.237 1 -1 2 39 + 4300 287 1 Au 10 5 2 2 1 F dx2-y2 6.237 1 -1 2 40 + 4301 287 1 Au 11 5 2 -2 2 F dxy 2.353 1 -1 2 41 + 4302 287 1 Au 12 5 2 -1 2 F dyz 2.353 1 -1 2 42 + 4303 287 1 Au 13 5 2 0 2 F dz2 2.353 1 -1 2 43 + 4304 287 1 Au 14 5 2 1 2 F dxz 2.353 1 -1 2 44 + 4305 287 1 Au 15 5 2 2 2 F dx2-y2 2.353 1 -1 2 45 + 4306 288 1 Au 1 6 0 0 1 F s 6.557 1 -1 2 46 + 4307 288 1 Au 2 6 0 0 2 F s 4.181 1 -1 2 47 + 4308 288 1 Au 3 6 1 -1 1 F py 6.893 1 -1 2 48 + 4309 288 1 Au 4 6 1 0 1 F pz 6.893 1 -1 2 49 + 4310 288 1 Au 5 6 1 1 1 F px 6.893 1 -1 2 50 + 4311 288 1 Au 6 5 2 -2 1 F dxy 6.237 1 -1 2 51 + 4312 288 1 Au 7 5 2 -1 1 F dyz 6.237 1 -1 2 52 + 4313 288 1 Au 8 5 2 0 1 F dz2 6.237 1 -1 2 53 + 4314 288 1 Au 9 5 2 1 1 F dxz 6.237 1 -1 2 54 + 4315 288 1 Au 10 5 2 2 1 F dx2-y2 6.237 1 -1 2 55 + 4316 288 1 Au 11 5 2 -2 2 F dxy 2.353 1 -1 2 56 + 4317 288 1 Au 12 5 2 -1 2 F dyz 2.353 1 -1 2 57 + 4318 288 1 Au 13 5 2 0 2 F dz2 2.353 1 -1 2 58 + 4319 288 1 Au 14 5 2 1 2 F dxz 2.353 1 -1 2 59 + 4320 288 1 Au 15 5 2 2 2 F dx2-y2 2.353 1 -1 2 60 + 4321 289 1 Au 1 6 0 0 1 F s 6.557 2 -1 2 1 + 4322 289 1 Au 2 6 0 0 2 F s 4.181 2 -1 2 2 + 4323 289 1 Au 3 6 1 -1 1 F py 6.893 2 -1 2 3 + 4324 289 1 Au 4 6 1 0 1 F pz 6.893 2 -1 2 4 + 4325 289 1 Au 5 6 1 1 1 F px 6.893 2 -1 2 5 + 4326 289 1 Au 6 5 2 -2 1 F dxy 6.237 2 -1 2 6 + 4327 289 1 Au 7 5 2 -1 1 F dyz 6.237 2 -1 2 7 + 4328 289 1 Au 8 5 2 0 1 F dz2 6.237 2 -1 2 8 + 4329 289 1 Au 9 5 2 1 1 F dxz 6.237 2 -1 2 9 + 4330 289 1 Au 10 5 2 2 1 F dx2-y2 6.237 2 -1 2 10 + 4331 289 1 Au 11 5 2 -2 2 F dxy 2.353 2 -1 2 11 + 4332 289 1 Au 12 5 2 -1 2 F dyz 2.353 2 -1 2 12 + 4333 289 1 Au 13 5 2 0 2 F dz2 2.353 2 -1 2 13 + 4334 289 1 Au 14 5 2 1 2 F dxz 2.353 2 -1 2 14 + 4335 289 1 Au 15 5 2 2 2 F dx2-y2 2.353 2 -1 2 15 + 4336 290 1 Au 1 6 0 0 1 F s 6.557 2 -1 2 16 + 4337 290 1 Au 2 6 0 0 2 F s 4.181 2 -1 2 17 + 4338 290 1 Au 3 6 1 -1 1 F py 6.893 2 -1 2 18 + 4339 290 1 Au 4 6 1 0 1 F pz 6.893 2 -1 2 19 + 4340 290 1 Au 5 6 1 1 1 F px 6.893 2 -1 2 20 + 4341 290 1 Au 6 5 2 -2 1 F dxy 6.237 2 -1 2 21 + 4342 290 1 Au 7 5 2 -1 1 F dyz 6.237 2 -1 2 22 + 4343 290 1 Au 8 5 2 0 1 F dz2 6.237 2 -1 2 23 + 4344 290 1 Au 9 5 2 1 1 F dxz 6.237 2 -1 2 24 + 4345 290 1 Au 10 5 2 2 1 F dx2-y2 6.237 2 -1 2 25 + 4346 290 1 Au 11 5 2 -2 2 F dxy 2.353 2 -1 2 26 + 4347 290 1 Au 12 5 2 -1 2 F dyz 2.353 2 -1 2 27 + 4348 290 1 Au 13 5 2 0 2 F dz2 2.353 2 -1 2 28 + 4349 290 1 Au 14 5 2 1 2 F dxz 2.353 2 -1 2 29 + 4350 290 1 Au 15 5 2 2 2 F dx2-y2 2.353 2 -1 2 30 + 4351 291 1 Au 1 6 0 0 1 F s 6.557 2 -1 2 31 + 4352 291 1 Au 2 6 0 0 2 F s 4.181 2 -1 2 32 + 4353 291 1 Au 3 6 1 -1 1 F py 6.893 2 -1 2 33 + 4354 291 1 Au 4 6 1 0 1 F pz 6.893 2 -1 2 34 + 4355 291 1 Au 5 6 1 1 1 F px 6.893 2 -1 2 35 + 4356 291 1 Au 6 5 2 -2 1 F dxy 6.237 2 -1 2 36 + 4357 291 1 Au 7 5 2 -1 1 F dyz 6.237 2 -1 2 37 + 4358 291 1 Au 8 5 2 0 1 F dz2 6.237 2 -1 2 38 + 4359 291 1 Au 9 5 2 1 1 F dxz 6.237 2 -1 2 39 + 4360 291 1 Au 10 5 2 2 1 F dx2-y2 6.237 2 -1 2 40 + 4361 291 1 Au 11 5 2 -2 2 F dxy 2.353 2 -1 2 41 + 4362 291 1 Au 12 5 2 -1 2 F dyz 2.353 2 -1 2 42 + 4363 291 1 Au 13 5 2 0 2 F dz2 2.353 2 -1 2 43 + 4364 291 1 Au 14 5 2 1 2 F dxz 2.353 2 -1 2 44 + 4365 291 1 Au 15 5 2 2 2 F dx2-y2 2.353 2 -1 2 45 + 4366 292 1 Au 1 6 0 0 1 F s 6.557 2 -1 2 46 + 4367 292 1 Au 2 6 0 0 2 F s 4.181 2 -1 2 47 + 4368 292 1 Au 3 6 1 -1 1 F py 6.893 2 -1 2 48 + 4369 292 1 Au 4 6 1 0 1 F pz 6.893 2 -1 2 49 + 4370 292 1 Au 5 6 1 1 1 F px 6.893 2 -1 2 50 + 4371 292 1 Au 6 5 2 -2 1 F dxy 6.237 2 -1 2 51 + 4372 292 1 Au 7 5 2 -1 1 F dyz 6.237 2 -1 2 52 + 4373 292 1 Au 8 5 2 0 1 F dz2 6.237 2 -1 2 53 + 4374 292 1 Au 9 5 2 1 1 F dxz 6.237 2 -1 2 54 + 4375 292 1 Au 10 5 2 2 1 F dx2-y2 6.237 2 -1 2 55 + 4376 292 1 Au 11 5 2 -2 2 F dxy 2.353 2 -1 2 56 + 4377 292 1 Au 12 5 2 -1 2 F dyz 2.353 2 -1 2 57 + 4378 292 1 Au 13 5 2 0 2 F dz2 2.353 2 -1 2 58 + 4379 292 1 Au 14 5 2 1 2 F dxz 2.353 2 -1 2 59 + 4380 292 1 Au 15 5 2 2 2 F dx2-y2 2.353 2 -1 2 60 + 4381 293 1 Au 1 6 0 0 1 F s 6.557 -2 -1 2 1 + 4382 293 1 Au 2 6 0 0 2 F s 4.181 -2 -1 2 2 + 4383 293 1 Au 3 6 1 -1 1 F py 6.893 -2 -1 2 3 + 4384 293 1 Au 4 6 1 0 1 F pz 6.893 -2 -1 2 4 + 4385 293 1 Au 5 6 1 1 1 F px 6.893 -2 -1 2 5 + 4386 293 1 Au 6 5 2 -2 1 F dxy 6.237 -2 -1 2 6 + 4387 293 1 Au 7 5 2 -1 1 F dyz 6.237 -2 -1 2 7 + 4388 293 1 Au 8 5 2 0 1 F dz2 6.237 -2 -1 2 8 + 4389 293 1 Au 9 5 2 1 1 F dxz 6.237 -2 -1 2 9 + 4390 293 1 Au 10 5 2 2 1 F dx2-y2 6.237 -2 -1 2 10 + 4391 293 1 Au 11 5 2 -2 2 F dxy 2.353 -2 -1 2 11 + 4392 293 1 Au 12 5 2 -1 2 F dyz 2.353 -2 -1 2 12 + 4393 293 1 Au 13 5 2 0 2 F dz2 2.353 -2 -1 2 13 + 4394 293 1 Au 14 5 2 1 2 F dxz 2.353 -2 -1 2 14 + 4395 293 1 Au 15 5 2 2 2 F dx2-y2 2.353 -2 -1 2 15 + 4396 294 1 Au 1 6 0 0 1 F s 6.557 -2 -1 2 16 + 4397 294 1 Au 2 6 0 0 2 F s 4.181 -2 -1 2 17 + 4398 294 1 Au 3 6 1 -1 1 F py 6.893 -2 -1 2 18 + 4399 294 1 Au 4 6 1 0 1 F pz 6.893 -2 -1 2 19 + 4400 294 1 Au 5 6 1 1 1 F px 6.893 -2 -1 2 20 + 4401 294 1 Au 6 5 2 -2 1 F dxy 6.237 -2 -1 2 21 + 4402 294 1 Au 7 5 2 -1 1 F dyz 6.237 -2 -1 2 22 + 4403 294 1 Au 8 5 2 0 1 F dz2 6.237 -2 -1 2 23 + 4404 294 1 Au 9 5 2 1 1 F dxz 6.237 -2 -1 2 24 + 4405 294 1 Au 10 5 2 2 1 F dx2-y2 6.237 -2 -1 2 25 + 4406 294 1 Au 11 5 2 -2 2 F dxy 2.353 -2 -1 2 26 + 4407 294 1 Au 12 5 2 -1 2 F dyz 2.353 -2 -1 2 27 + 4408 294 1 Au 13 5 2 0 2 F dz2 2.353 -2 -1 2 28 + 4409 294 1 Au 14 5 2 1 2 F dxz 2.353 -2 -1 2 29 + 4410 294 1 Au 15 5 2 2 2 F dx2-y2 2.353 -2 -1 2 30 + 4411 295 1 Au 1 6 0 0 1 F s 6.557 -2 -1 2 31 + 4412 295 1 Au 2 6 0 0 2 F s 4.181 -2 -1 2 32 + 4413 295 1 Au 3 6 1 -1 1 F py 6.893 -2 -1 2 33 + 4414 295 1 Au 4 6 1 0 1 F pz 6.893 -2 -1 2 34 + 4415 295 1 Au 5 6 1 1 1 F px 6.893 -2 -1 2 35 + 4416 295 1 Au 6 5 2 -2 1 F dxy 6.237 -2 -1 2 36 + 4417 295 1 Au 7 5 2 -1 1 F dyz 6.237 -2 -1 2 37 + 4418 295 1 Au 8 5 2 0 1 F dz2 6.237 -2 -1 2 38 + 4419 295 1 Au 9 5 2 1 1 F dxz 6.237 -2 -1 2 39 + 4420 295 1 Au 10 5 2 2 1 F dx2-y2 6.237 -2 -1 2 40 + 4421 295 1 Au 11 5 2 -2 2 F dxy 2.353 -2 -1 2 41 + 4422 295 1 Au 12 5 2 -1 2 F dyz 2.353 -2 -1 2 42 + 4423 295 1 Au 13 5 2 0 2 F dz2 2.353 -2 -1 2 43 + 4424 295 1 Au 14 5 2 1 2 F dxz 2.353 -2 -1 2 44 + 4425 295 1 Au 15 5 2 2 2 F dx2-y2 2.353 -2 -1 2 45 + 4426 296 1 Au 1 6 0 0 1 F s 6.557 -2 -1 2 46 + 4427 296 1 Au 2 6 0 0 2 F s 4.181 -2 -1 2 47 + 4428 296 1 Au 3 6 1 -1 1 F py 6.893 -2 -1 2 48 + 4429 296 1 Au 4 6 1 0 1 F pz 6.893 -2 -1 2 49 + 4430 296 1 Au 5 6 1 1 1 F px 6.893 -2 -1 2 50 + 4431 296 1 Au 6 5 2 -2 1 F dxy 6.237 -2 -1 2 51 + 4432 296 1 Au 7 5 2 -1 1 F dyz 6.237 -2 -1 2 52 + 4433 296 1 Au 8 5 2 0 1 F dz2 6.237 -2 -1 2 53 + 4434 296 1 Au 9 5 2 1 1 F dxz 6.237 -2 -1 2 54 + 4435 296 1 Au 10 5 2 2 1 F dx2-y2 6.237 -2 -1 2 55 + 4436 296 1 Au 11 5 2 -2 2 F dxy 2.353 -2 -1 2 56 + 4437 296 1 Au 12 5 2 -1 2 F dyz 2.353 -2 -1 2 57 + 4438 296 1 Au 13 5 2 0 2 F dz2 2.353 -2 -1 2 58 + 4439 296 1 Au 14 5 2 1 2 F dxz 2.353 -2 -1 2 59 + 4440 296 1 Au 15 5 2 2 2 F dx2-y2 2.353 -2 -1 2 60 + 4441 297 1 Au 1 6 0 0 1 F s 6.557 -1 -1 2 1 + 4442 297 1 Au 2 6 0 0 2 F s 4.181 -1 -1 2 2 + 4443 297 1 Au 3 6 1 -1 1 F py 6.893 -1 -1 2 3 + 4444 297 1 Au 4 6 1 0 1 F pz 6.893 -1 -1 2 4 + 4445 297 1 Au 5 6 1 1 1 F px 6.893 -1 -1 2 5 + 4446 297 1 Au 6 5 2 -2 1 F dxy 6.237 -1 -1 2 6 + 4447 297 1 Au 7 5 2 -1 1 F dyz 6.237 -1 -1 2 7 + 4448 297 1 Au 8 5 2 0 1 F dz2 6.237 -1 -1 2 8 + 4449 297 1 Au 9 5 2 1 1 F dxz 6.237 -1 -1 2 9 + 4450 297 1 Au 10 5 2 2 1 F dx2-y2 6.237 -1 -1 2 10 + 4451 297 1 Au 11 5 2 -2 2 F dxy 2.353 -1 -1 2 11 + 4452 297 1 Au 12 5 2 -1 2 F dyz 2.353 -1 -1 2 12 + 4453 297 1 Au 13 5 2 0 2 F dz2 2.353 -1 -1 2 13 + 4454 297 1 Au 14 5 2 1 2 F dxz 2.353 -1 -1 2 14 + 4455 297 1 Au 15 5 2 2 2 F dx2-y2 2.353 -1 -1 2 15 + 4456 298 1 Au 1 6 0 0 1 F s 6.557 -1 -1 2 16 + 4457 298 1 Au 2 6 0 0 2 F s 4.181 -1 -1 2 17 + 4458 298 1 Au 3 6 1 -1 1 F py 6.893 -1 -1 2 18 + 4459 298 1 Au 4 6 1 0 1 F pz 6.893 -1 -1 2 19 + 4460 298 1 Au 5 6 1 1 1 F px 6.893 -1 -1 2 20 + 4461 298 1 Au 6 5 2 -2 1 F dxy 6.237 -1 -1 2 21 + 4462 298 1 Au 7 5 2 -1 1 F dyz 6.237 -1 -1 2 22 + 4463 298 1 Au 8 5 2 0 1 F dz2 6.237 -1 -1 2 23 + 4464 298 1 Au 9 5 2 1 1 F dxz 6.237 -1 -1 2 24 + 4465 298 1 Au 10 5 2 2 1 F dx2-y2 6.237 -1 -1 2 25 + 4466 298 1 Au 11 5 2 -2 2 F dxy 2.353 -1 -1 2 26 + 4467 298 1 Au 12 5 2 -1 2 F dyz 2.353 -1 -1 2 27 + 4468 298 1 Au 13 5 2 0 2 F dz2 2.353 -1 -1 2 28 + 4469 298 1 Au 14 5 2 1 2 F dxz 2.353 -1 -1 2 29 + 4470 298 1 Au 15 5 2 2 2 F dx2-y2 2.353 -1 -1 2 30 + 4471 299 1 Au 1 6 0 0 1 F s 6.557 -1 -1 2 31 + 4472 299 1 Au 2 6 0 0 2 F s 4.181 -1 -1 2 32 + 4473 299 1 Au 3 6 1 -1 1 F py 6.893 -1 -1 2 33 + 4474 299 1 Au 4 6 1 0 1 F pz 6.893 -1 -1 2 34 + 4475 299 1 Au 5 6 1 1 1 F px 6.893 -1 -1 2 35 + 4476 299 1 Au 6 5 2 -2 1 F dxy 6.237 -1 -1 2 36 + 4477 299 1 Au 7 5 2 -1 1 F dyz 6.237 -1 -1 2 37 + 4478 299 1 Au 8 5 2 0 1 F dz2 6.237 -1 -1 2 38 + 4479 299 1 Au 9 5 2 1 1 F dxz 6.237 -1 -1 2 39 + 4480 299 1 Au 10 5 2 2 1 F dx2-y2 6.237 -1 -1 2 40 + 4481 299 1 Au 11 5 2 -2 2 F dxy 2.353 -1 -1 2 41 + 4482 299 1 Au 12 5 2 -1 2 F dyz 2.353 -1 -1 2 42 + 4483 299 1 Au 13 5 2 0 2 F dz2 2.353 -1 -1 2 43 + 4484 299 1 Au 14 5 2 1 2 F dxz 2.353 -1 -1 2 44 + 4485 299 1 Au 15 5 2 2 2 F dx2-y2 2.353 -1 -1 2 45 + 4486 300 1 Au 1 6 0 0 1 F s 6.557 -1 -1 2 46 + 4487 300 1 Au 2 6 0 0 2 F s 4.181 -1 -1 2 47 + 4488 300 1 Au 3 6 1 -1 1 F py 6.893 -1 -1 2 48 + 4489 300 1 Au 4 6 1 0 1 F pz 6.893 -1 -1 2 49 + 4490 300 1 Au 5 6 1 1 1 F px 6.893 -1 -1 2 50 + 4491 300 1 Au 6 5 2 -2 1 F dxy 6.237 -1 -1 2 51 + 4492 300 1 Au 7 5 2 -1 1 F dyz 6.237 -1 -1 2 52 + 4493 300 1 Au 8 5 2 0 1 F dz2 6.237 -1 -1 2 53 + 4494 300 1 Au 9 5 2 1 1 F dxz 6.237 -1 -1 2 54 + 4495 300 1 Au 10 5 2 2 1 F dx2-y2 6.237 -1 -1 2 55 + 4496 300 1 Au 11 5 2 -2 2 F dxy 2.353 -1 -1 2 56 + 4497 300 1 Au 12 5 2 -1 2 F dyz 2.353 -1 -1 2 57 + 4498 300 1 Au 13 5 2 0 2 F dz2 2.353 -1 -1 2 58 + 4499 300 1 Au 14 5 2 1 2 F dxz 2.353 -1 -1 2 59 + 4500 300 1 Au 15 5 2 2 2 F dx2-y2 2.353 -1 -1 2 60 + 4501 301 1 Au 1 6 0 0 1 F s 6.557 0 0 -2 1 + 4502 301 1 Au 2 6 0 0 2 F s 4.181 0 0 -2 2 + 4503 301 1 Au 3 6 1 -1 1 F py 6.893 0 0 -2 3 + 4504 301 1 Au 4 6 1 0 1 F pz 6.893 0 0 -2 4 + 4505 301 1 Au 5 6 1 1 1 F px 6.893 0 0 -2 5 + 4506 301 1 Au 6 5 2 -2 1 F dxy 6.237 0 0 -2 6 + 4507 301 1 Au 7 5 2 -1 1 F dyz 6.237 0 0 -2 7 + 4508 301 1 Au 8 5 2 0 1 F dz2 6.237 0 0 -2 8 + 4509 301 1 Au 9 5 2 1 1 F dxz 6.237 0 0 -2 9 + 4510 301 1 Au 10 5 2 2 1 F dx2-y2 6.237 0 0 -2 10 + 4511 301 1 Au 11 5 2 -2 2 F dxy 2.353 0 0 -2 11 + 4512 301 1 Au 12 5 2 -1 2 F dyz 2.353 0 0 -2 12 + 4513 301 1 Au 13 5 2 0 2 F dz2 2.353 0 0 -2 13 + 4514 301 1 Au 14 5 2 1 2 F dxz 2.353 0 0 -2 14 + 4515 301 1 Au 15 5 2 2 2 F dx2-y2 2.353 0 0 -2 15 + 4516 302 1 Au 1 6 0 0 1 F s 6.557 0 0 -2 16 + 4517 302 1 Au 2 6 0 0 2 F s 4.181 0 0 -2 17 + 4518 302 1 Au 3 6 1 -1 1 F py 6.893 0 0 -2 18 + 4519 302 1 Au 4 6 1 0 1 F pz 6.893 0 0 -2 19 + 4520 302 1 Au 5 6 1 1 1 F px 6.893 0 0 -2 20 + 4521 302 1 Au 6 5 2 -2 1 F dxy 6.237 0 0 -2 21 + 4522 302 1 Au 7 5 2 -1 1 F dyz 6.237 0 0 -2 22 + 4523 302 1 Au 8 5 2 0 1 F dz2 6.237 0 0 -2 23 + 4524 302 1 Au 9 5 2 1 1 F dxz 6.237 0 0 -2 24 + 4525 302 1 Au 10 5 2 2 1 F dx2-y2 6.237 0 0 -2 25 + 4526 302 1 Au 11 5 2 -2 2 F dxy 2.353 0 0 -2 26 + 4527 302 1 Au 12 5 2 -1 2 F dyz 2.353 0 0 -2 27 + 4528 302 1 Au 13 5 2 0 2 F dz2 2.353 0 0 -2 28 + 4529 302 1 Au 14 5 2 1 2 F dxz 2.353 0 0 -2 29 + 4530 302 1 Au 15 5 2 2 2 F dx2-y2 2.353 0 0 -2 30 + 4531 303 1 Au 1 6 0 0 1 F s 6.557 0 0 -2 31 + 4532 303 1 Au 2 6 0 0 2 F s 4.181 0 0 -2 32 + 4533 303 1 Au 3 6 1 -1 1 F py 6.893 0 0 -2 33 + 4534 303 1 Au 4 6 1 0 1 F pz 6.893 0 0 -2 34 + 4535 303 1 Au 5 6 1 1 1 F px 6.893 0 0 -2 35 + 4536 303 1 Au 6 5 2 -2 1 F dxy 6.237 0 0 -2 36 + 4537 303 1 Au 7 5 2 -1 1 F dyz 6.237 0 0 -2 37 + 4538 303 1 Au 8 5 2 0 1 F dz2 6.237 0 0 -2 38 + 4539 303 1 Au 9 5 2 1 1 F dxz 6.237 0 0 -2 39 + 4540 303 1 Au 10 5 2 2 1 F dx2-y2 6.237 0 0 -2 40 + 4541 303 1 Au 11 5 2 -2 2 F dxy 2.353 0 0 -2 41 + 4542 303 1 Au 12 5 2 -1 2 F dyz 2.353 0 0 -2 42 + 4543 303 1 Au 13 5 2 0 2 F dz2 2.353 0 0 -2 43 + 4544 303 1 Au 14 5 2 1 2 F dxz 2.353 0 0 -2 44 + 4545 303 1 Au 15 5 2 2 2 F dx2-y2 2.353 0 0 -2 45 + 4546 304 1 Au 1 6 0 0 1 F s 6.557 0 0 -2 46 + 4547 304 1 Au 2 6 0 0 2 F s 4.181 0 0 -2 47 + 4548 304 1 Au 3 6 1 -1 1 F py 6.893 0 0 -2 48 + 4549 304 1 Au 4 6 1 0 1 F pz 6.893 0 0 -2 49 + 4550 304 1 Au 5 6 1 1 1 F px 6.893 0 0 -2 50 + 4551 304 1 Au 6 5 2 -2 1 F dxy 6.237 0 0 -2 51 + 4552 304 1 Au 7 5 2 -1 1 F dyz 6.237 0 0 -2 52 + 4553 304 1 Au 8 5 2 0 1 F dz2 6.237 0 0 -2 53 + 4554 304 1 Au 9 5 2 1 1 F dxz 6.237 0 0 -2 54 + 4555 304 1 Au 10 5 2 2 1 F dx2-y2 6.237 0 0 -2 55 + 4556 304 1 Au 11 5 2 -2 2 F dxy 2.353 0 0 -2 56 + 4557 304 1 Au 12 5 2 -1 2 F dyz 2.353 0 0 -2 57 + 4558 304 1 Au 13 5 2 0 2 F dz2 2.353 0 0 -2 58 + 4559 304 1 Au 14 5 2 1 2 F dxz 2.353 0 0 -2 59 + 4560 304 1 Au 15 5 2 2 2 F dx2-y2 2.353 0 0 -2 60 + 4561 305 1 Au 1 6 0 0 1 F s 6.557 1 0 -2 1 + 4562 305 1 Au 2 6 0 0 2 F s 4.181 1 0 -2 2 + 4563 305 1 Au 3 6 1 -1 1 F py 6.893 1 0 -2 3 + 4564 305 1 Au 4 6 1 0 1 F pz 6.893 1 0 -2 4 + 4565 305 1 Au 5 6 1 1 1 F px 6.893 1 0 -2 5 + 4566 305 1 Au 6 5 2 -2 1 F dxy 6.237 1 0 -2 6 + 4567 305 1 Au 7 5 2 -1 1 F dyz 6.237 1 0 -2 7 + 4568 305 1 Au 8 5 2 0 1 F dz2 6.237 1 0 -2 8 + 4569 305 1 Au 9 5 2 1 1 F dxz 6.237 1 0 -2 9 + 4570 305 1 Au 10 5 2 2 1 F dx2-y2 6.237 1 0 -2 10 + 4571 305 1 Au 11 5 2 -2 2 F dxy 2.353 1 0 -2 11 + 4572 305 1 Au 12 5 2 -1 2 F dyz 2.353 1 0 -2 12 + 4573 305 1 Au 13 5 2 0 2 F dz2 2.353 1 0 -2 13 + 4574 305 1 Au 14 5 2 1 2 F dxz 2.353 1 0 -2 14 + 4575 305 1 Au 15 5 2 2 2 F dx2-y2 2.353 1 0 -2 15 + 4576 306 1 Au 1 6 0 0 1 F s 6.557 1 0 -2 16 + 4577 306 1 Au 2 6 0 0 2 F s 4.181 1 0 -2 17 + 4578 306 1 Au 3 6 1 -1 1 F py 6.893 1 0 -2 18 + 4579 306 1 Au 4 6 1 0 1 F pz 6.893 1 0 -2 19 + 4580 306 1 Au 5 6 1 1 1 F px 6.893 1 0 -2 20 + 4581 306 1 Au 6 5 2 -2 1 F dxy 6.237 1 0 -2 21 + 4582 306 1 Au 7 5 2 -1 1 F dyz 6.237 1 0 -2 22 + 4583 306 1 Au 8 5 2 0 1 F dz2 6.237 1 0 -2 23 + 4584 306 1 Au 9 5 2 1 1 F dxz 6.237 1 0 -2 24 + 4585 306 1 Au 10 5 2 2 1 F dx2-y2 6.237 1 0 -2 25 + 4586 306 1 Au 11 5 2 -2 2 F dxy 2.353 1 0 -2 26 + 4587 306 1 Au 12 5 2 -1 2 F dyz 2.353 1 0 -2 27 + 4588 306 1 Au 13 5 2 0 2 F dz2 2.353 1 0 -2 28 + 4589 306 1 Au 14 5 2 1 2 F dxz 2.353 1 0 -2 29 + 4590 306 1 Au 15 5 2 2 2 F dx2-y2 2.353 1 0 -2 30 + 4591 307 1 Au 1 6 0 0 1 F s 6.557 1 0 -2 31 + 4592 307 1 Au 2 6 0 0 2 F s 4.181 1 0 -2 32 + 4593 307 1 Au 3 6 1 -1 1 F py 6.893 1 0 -2 33 + 4594 307 1 Au 4 6 1 0 1 F pz 6.893 1 0 -2 34 + 4595 307 1 Au 5 6 1 1 1 F px 6.893 1 0 -2 35 + 4596 307 1 Au 6 5 2 -2 1 F dxy 6.237 1 0 -2 36 + 4597 307 1 Au 7 5 2 -1 1 F dyz 6.237 1 0 -2 37 + 4598 307 1 Au 8 5 2 0 1 F dz2 6.237 1 0 -2 38 + 4599 307 1 Au 9 5 2 1 1 F dxz 6.237 1 0 -2 39 + 4600 307 1 Au 10 5 2 2 1 F dx2-y2 6.237 1 0 -2 40 + 4601 307 1 Au 11 5 2 -2 2 F dxy 2.353 1 0 -2 41 + 4602 307 1 Au 12 5 2 -1 2 F dyz 2.353 1 0 -2 42 + 4603 307 1 Au 13 5 2 0 2 F dz2 2.353 1 0 -2 43 + 4604 307 1 Au 14 5 2 1 2 F dxz 2.353 1 0 -2 44 + 4605 307 1 Au 15 5 2 2 2 F dx2-y2 2.353 1 0 -2 45 + 4606 308 1 Au 1 6 0 0 1 F s 6.557 1 0 -2 46 + 4607 308 1 Au 2 6 0 0 2 F s 4.181 1 0 -2 47 + 4608 308 1 Au 3 6 1 -1 1 F py 6.893 1 0 -2 48 + 4609 308 1 Au 4 6 1 0 1 F pz 6.893 1 0 -2 49 + 4610 308 1 Au 5 6 1 1 1 F px 6.893 1 0 -2 50 + 4611 308 1 Au 6 5 2 -2 1 F dxy 6.237 1 0 -2 51 + 4612 308 1 Au 7 5 2 -1 1 F dyz 6.237 1 0 -2 52 + 4613 308 1 Au 8 5 2 0 1 F dz2 6.237 1 0 -2 53 + 4614 308 1 Au 9 5 2 1 1 F dxz 6.237 1 0 -2 54 + 4615 308 1 Au 10 5 2 2 1 F dx2-y2 6.237 1 0 -2 55 + 4616 308 1 Au 11 5 2 -2 2 F dxy 2.353 1 0 -2 56 + 4617 308 1 Au 12 5 2 -1 2 F dyz 2.353 1 0 -2 57 + 4618 308 1 Au 13 5 2 0 2 F dz2 2.353 1 0 -2 58 + 4619 308 1 Au 14 5 2 1 2 F dxz 2.353 1 0 -2 59 + 4620 308 1 Au 15 5 2 2 2 F dx2-y2 2.353 1 0 -2 60 + 4621 309 1 Au 1 6 0 0 1 F s 6.557 2 0 -2 1 + 4622 309 1 Au 2 6 0 0 2 F s 4.181 2 0 -2 2 + 4623 309 1 Au 3 6 1 -1 1 F py 6.893 2 0 -2 3 + 4624 309 1 Au 4 6 1 0 1 F pz 6.893 2 0 -2 4 + 4625 309 1 Au 5 6 1 1 1 F px 6.893 2 0 -2 5 + 4626 309 1 Au 6 5 2 -2 1 F dxy 6.237 2 0 -2 6 + 4627 309 1 Au 7 5 2 -1 1 F dyz 6.237 2 0 -2 7 + 4628 309 1 Au 8 5 2 0 1 F dz2 6.237 2 0 -2 8 + 4629 309 1 Au 9 5 2 1 1 F dxz 6.237 2 0 -2 9 + 4630 309 1 Au 10 5 2 2 1 F dx2-y2 6.237 2 0 -2 10 + 4631 309 1 Au 11 5 2 -2 2 F dxy 2.353 2 0 -2 11 + 4632 309 1 Au 12 5 2 -1 2 F dyz 2.353 2 0 -2 12 + 4633 309 1 Au 13 5 2 0 2 F dz2 2.353 2 0 -2 13 + 4634 309 1 Au 14 5 2 1 2 F dxz 2.353 2 0 -2 14 + 4635 309 1 Au 15 5 2 2 2 F dx2-y2 2.353 2 0 -2 15 + 4636 310 1 Au 1 6 0 0 1 F s 6.557 2 0 -2 16 + 4637 310 1 Au 2 6 0 0 2 F s 4.181 2 0 -2 17 + 4638 310 1 Au 3 6 1 -1 1 F py 6.893 2 0 -2 18 + 4639 310 1 Au 4 6 1 0 1 F pz 6.893 2 0 -2 19 + 4640 310 1 Au 5 6 1 1 1 F px 6.893 2 0 -2 20 + 4641 310 1 Au 6 5 2 -2 1 F dxy 6.237 2 0 -2 21 + 4642 310 1 Au 7 5 2 -1 1 F dyz 6.237 2 0 -2 22 + 4643 310 1 Au 8 5 2 0 1 F dz2 6.237 2 0 -2 23 + 4644 310 1 Au 9 5 2 1 1 F dxz 6.237 2 0 -2 24 + 4645 310 1 Au 10 5 2 2 1 F dx2-y2 6.237 2 0 -2 25 + 4646 310 1 Au 11 5 2 -2 2 F dxy 2.353 2 0 -2 26 + 4647 310 1 Au 12 5 2 -1 2 F dyz 2.353 2 0 -2 27 + 4648 310 1 Au 13 5 2 0 2 F dz2 2.353 2 0 -2 28 + 4649 310 1 Au 14 5 2 1 2 F dxz 2.353 2 0 -2 29 + 4650 310 1 Au 15 5 2 2 2 F dx2-y2 2.353 2 0 -2 30 + 4651 311 1 Au 1 6 0 0 1 F s 6.557 2 0 -2 31 + 4652 311 1 Au 2 6 0 0 2 F s 4.181 2 0 -2 32 + 4653 311 1 Au 3 6 1 -1 1 F py 6.893 2 0 -2 33 + 4654 311 1 Au 4 6 1 0 1 F pz 6.893 2 0 -2 34 + 4655 311 1 Au 5 6 1 1 1 F px 6.893 2 0 -2 35 + 4656 311 1 Au 6 5 2 -2 1 F dxy 6.237 2 0 -2 36 + 4657 311 1 Au 7 5 2 -1 1 F dyz 6.237 2 0 -2 37 + 4658 311 1 Au 8 5 2 0 1 F dz2 6.237 2 0 -2 38 + 4659 311 1 Au 9 5 2 1 1 F dxz 6.237 2 0 -2 39 + 4660 311 1 Au 10 5 2 2 1 F dx2-y2 6.237 2 0 -2 40 + 4661 311 1 Au 11 5 2 -2 2 F dxy 2.353 2 0 -2 41 + 4662 311 1 Au 12 5 2 -1 2 F dyz 2.353 2 0 -2 42 + 4663 311 1 Au 13 5 2 0 2 F dz2 2.353 2 0 -2 43 + 4664 311 1 Au 14 5 2 1 2 F dxz 2.353 2 0 -2 44 + 4665 311 1 Au 15 5 2 2 2 F dx2-y2 2.353 2 0 -2 45 + 4666 312 1 Au 1 6 0 0 1 F s 6.557 2 0 -2 46 + 4667 312 1 Au 2 6 0 0 2 F s 4.181 2 0 -2 47 + 4668 312 1 Au 3 6 1 -1 1 F py 6.893 2 0 -2 48 + 4669 312 1 Au 4 6 1 0 1 F pz 6.893 2 0 -2 49 + 4670 312 1 Au 5 6 1 1 1 F px 6.893 2 0 -2 50 + 4671 312 1 Au 6 5 2 -2 1 F dxy 6.237 2 0 -2 51 + 4672 312 1 Au 7 5 2 -1 1 F dyz 6.237 2 0 -2 52 + 4673 312 1 Au 8 5 2 0 1 F dz2 6.237 2 0 -2 53 + 4674 312 1 Au 9 5 2 1 1 F dxz 6.237 2 0 -2 54 + 4675 312 1 Au 10 5 2 2 1 F dx2-y2 6.237 2 0 -2 55 + 4676 312 1 Au 11 5 2 -2 2 F dxy 2.353 2 0 -2 56 + 4677 312 1 Au 12 5 2 -1 2 F dyz 2.353 2 0 -2 57 + 4678 312 1 Au 13 5 2 0 2 F dz2 2.353 2 0 -2 58 + 4679 312 1 Au 14 5 2 1 2 F dxz 2.353 2 0 -2 59 + 4680 312 1 Au 15 5 2 2 2 F dx2-y2 2.353 2 0 -2 60 + 4681 313 1 Au 1 6 0 0 1 F s 6.557 -2 0 -2 1 + 4682 313 1 Au 2 6 0 0 2 F s 4.181 -2 0 -2 2 + 4683 313 1 Au 3 6 1 -1 1 F py 6.893 -2 0 -2 3 + 4684 313 1 Au 4 6 1 0 1 F pz 6.893 -2 0 -2 4 + 4685 313 1 Au 5 6 1 1 1 F px 6.893 -2 0 -2 5 + 4686 313 1 Au 6 5 2 -2 1 F dxy 6.237 -2 0 -2 6 + 4687 313 1 Au 7 5 2 -1 1 F dyz 6.237 -2 0 -2 7 + 4688 313 1 Au 8 5 2 0 1 F dz2 6.237 -2 0 -2 8 + 4689 313 1 Au 9 5 2 1 1 F dxz 6.237 -2 0 -2 9 + 4690 313 1 Au 10 5 2 2 1 F dx2-y2 6.237 -2 0 -2 10 + 4691 313 1 Au 11 5 2 -2 2 F dxy 2.353 -2 0 -2 11 + 4692 313 1 Au 12 5 2 -1 2 F dyz 2.353 -2 0 -2 12 + 4693 313 1 Au 13 5 2 0 2 F dz2 2.353 -2 0 -2 13 + 4694 313 1 Au 14 5 2 1 2 F dxz 2.353 -2 0 -2 14 + 4695 313 1 Au 15 5 2 2 2 F dx2-y2 2.353 -2 0 -2 15 + 4696 314 1 Au 1 6 0 0 1 F s 6.557 -2 0 -2 16 + 4697 314 1 Au 2 6 0 0 2 F s 4.181 -2 0 -2 17 + 4698 314 1 Au 3 6 1 -1 1 F py 6.893 -2 0 -2 18 + 4699 314 1 Au 4 6 1 0 1 F pz 6.893 -2 0 -2 19 + 4700 314 1 Au 5 6 1 1 1 F px 6.893 -2 0 -2 20 + 4701 314 1 Au 6 5 2 -2 1 F dxy 6.237 -2 0 -2 21 + 4702 314 1 Au 7 5 2 -1 1 F dyz 6.237 -2 0 -2 22 + 4703 314 1 Au 8 5 2 0 1 F dz2 6.237 -2 0 -2 23 + 4704 314 1 Au 9 5 2 1 1 F dxz 6.237 -2 0 -2 24 + 4705 314 1 Au 10 5 2 2 1 F dx2-y2 6.237 -2 0 -2 25 + 4706 314 1 Au 11 5 2 -2 2 F dxy 2.353 -2 0 -2 26 + 4707 314 1 Au 12 5 2 -1 2 F dyz 2.353 -2 0 -2 27 + 4708 314 1 Au 13 5 2 0 2 F dz2 2.353 -2 0 -2 28 + 4709 314 1 Au 14 5 2 1 2 F dxz 2.353 -2 0 -2 29 + 4710 314 1 Au 15 5 2 2 2 F dx2-y2 2.353 -2 0 -2 30 + 4711 315 1 Au 1 6 0 0 1 F s 6.557 -2 0 -2 31 + 4712 315 1 Au 2 6 0 0 2 F s 4.181 -2 0 -2 32 + 4713 315 1 Au 3 6 1 -1 1 F py 6.893 -2 0 -2 33 + 4714 315 1 Au 4 6 1 0 1 F pz 6.893 -2 0 -2 34 + 4715 315 1 Au 5 6 1 1 1 F px 6.893 -2 0 -2 35 + 4716 315 1 Au 6 5 2 -2 1 F dxy 6.237 -2 0 -2 36 + 4717 315 1 Au 7 5 2 -1 1 F dyz 6.237 -2 0 -2 37 + 4718 315 1 Au 8 5 2 0 1 F dz2 6.237 -2 0 -2 38 + 4719 315 1 Au 9 5 2 1 1 F dxz 6.237 -2 0 -2 39 + 4720 315 1 Au 10 5 2 2 1 F dx2-y2 6.237 -2 0 -2 40 + 4721 315 1 Au 11 5 2 -2 2 F dxy 2.353 -2 0 -2 41 + 4722 315 1 Au 12 5 2 -1 2 F dyz 2.353 -2 0 -2 42 + 4723 315 1 Au 13 5 2 0 2 F dz2 2.353 -2 0 -2 43 + 4724 315 1 Au 14 5 2 1 2 F dxz 2.353 -2 0 -2 44 + 4725 315 1 Au 15 5 2 2 2 F dx2-y2 2.353 -2 0 -2 45 + 4726 316 1 Au 1 6 0 0 1 F s 6.557 -2 0 -2 46 + 4727 316 1 Au 2 6 0 0 2 F s 4.181 -2 0 -2 47 + 4728 316 1 Au 3 6 1 -1 1 F py 6.893 -2 0 -2 48 + 4729 316 1 Au 4 6 1 0 1 F pz 6.893 -2 0 -2 49 + 4730 316 1 Au 5 6 1 1 1 F px 6.893 -2 0 -2 50 + 4731 316 1 Au 6 5 2 -2 1 F dxy 6.237 -2 0 -2 51 + 4732 316 1 Au 7 5 2 -1 1 F dyz 6.237 -2 0 -2 52 + 4733 316 1 Au 8 5 2 0 1 F dz2 6.237 -2 0 -2 53 + 4734 316 1 Au 9 5 2 1 1 F dxz 6.237 -2 0 -2 54 + 4735 316 1 Au 10 5 2 2 1 F dx2-y2 6.237 -2 0 -2 55 + 4736 316 1 Au 11 5 2 -2 2 F dxy 2.353 -2 0 -2 56 + 4737 316 1 Au 12 5 2 -1 2 F dyz 2.353 -2 0 -2 57 + 4738 316 1 Au 13 5 2 0 2 F dz2 2.353 -2 0 -2 58 + 4739 316 1 Au 14 5 2 1 2 F dxz 2.353 -2 0 -2 59 + 4740 316 1 Au 15 5 2 2 2 F dx2-y2 2.353 -2 0 -2 60 + 4741 317 1 Au 1 6 0 0 1 F s 6.557 -1 0 -2 1 + 4742 317 1 Au 2 6 0 0 2 F s 4.181 -1 0 -2 2 + 4743 317 1 Au 3 6 1 -1 1 F py 6.893 -1 0 -2 3 + 4744 317 1 Au 4 6 1 0 1 F pz 6.893 -1 0 -2 4 + 4745 317 1 Au 5 6 1 1 1 F px 6.893 -1 0 -2 5 + 4746 317 1 Au 6 5 2 -2 1 F dxy 6.237 -1 0 -2 6 + 4747 317 1 Au 7 5 2 -1 1 F dyz 6.237 -1 0 -2 7 + 4748 317 1 Au 8 5 2 0 1 F dz2 6.237 -1 0 -2 8 + 4749 317 1 Au 9 5 2 1 1 F dxz 6.237 -1 0 -2 9 + 4750 317 1 Au 10 5 2 2 1 F dx2-y2 6.237 -1 0 -2 10 + 4751 317 1 Au 11 5 2 -2 2 F dxy 2.353 -1 0 -2 11 + 4752 317 1 Au 12 5 2 -1 2 F dyz 2.353 -1 0 -2 12 + 4753 317 1 Au 13 5 2 0 2 F dz2 2.353 -1 0 -2 13 + 4754 317 1 Au 14 5 2 1 2 F dxz 2.353 -1 0 -2 14 + 4755 317 1 Au 15 5 2 2 2 F dx2-y2 2.353 -1 0 -2 15 + 4756 318 1 Au 1 6 0 0 1 F s 6.557 -1 0 -2 16 + 4757 318 1 Au 2 6 0 0 2 F s 4.181 -1 0 -2 17 + 4758 318 1 Au 3 6 1 -1 1 F py 6.893 -1 0 -2 18 + 4759 318 1 Au 4 6 1 0 1 F pz 6.893 -1 0 -2 19 + 4760 318 1 Au 5 6 1 1 1 F px 6.893 -1 0 -2 20 + 4761 318 1 Au 6 5 2 -2 1 F dxy 6.237 -1 0 -2 21 + 4762 318 1 Au 7 5 2 -1 1 F dyz 6.237 -1 0 -2 22 + 4763 318 1 Au 8 5 2 0 1 F dz2 6.237 -1 0 -2 23 + 4764 318 1 Au 9 5 2 1 1 F dxz 6.237 -1 0 -2 24 + 4765 318 1 Au 10 5 2 2 1 F dx2-y2 6.237 -1 0 -2 25 + 4766 318 1 Au 11 5 2 -2 2 F dxy 2.353 -1 0 -2 26 + 4767 318 1 Au 12 5 2 -1 2 F dyz 2.353 -1 0 -2 27 + 4768 318 1 Au 13 5 2 0 2 F dz2 2.353 -1 0 -2 28 + 4769 318 1 Au 14 5 2 1 2 F dxz 2.353 -1 0 -2 29 + 4770 318 1 Au 15 5 2 2 2 F dx2-y2 2.353 -1 0 -2 30 + 4771 319 1 Au 1 6 0 0 1 F s 6.557 -1 0 -2 31 + 4772 319 1 Au 2 6 0 0 2 F s 4.181 -1 0 -2 32 + 4773 319 1 Au 3 6 1 -1 1 F py 6.893 -1 0 -2 33 + 4774 319 1 Au 4 6 1 0 1 F pz 6.893 -1 0 -2 34 + 4775 319 1 Au 5 6 1 1 1 F px 6.893 -1 0 -2 35 + 4776 319 1 Au 6 5 2 -2 1 F dxy 6.237 -1 0 -2 36 + 4777 319 1 Au 7 5 2 -1 1 F dyz 6.237 -1 0 -2 37 + 4778 319 1 Au 8 5 2 0 1 F dz2 6.237 -1 0 -2 38 + 4779 319 1 Au 9 5 2 1 1 F dxz 6.237 -1 0 -2 39 + 4780 319 1 Au 10 5 2 2 1 F dx2-y2 6.237 -1 0 -2 40 + 4781 319 1 Au 11 5 2 -2 2 F dxy 2.353 -1 0 -2 41 + 4782 319 1 Au 12 5 2 -1 2 F dyz 2.353 -1 0 -2 42 + 4783 319 1 Au 13 5 2 0 2 F dz2 2.353 -1 0 -2 43 + 4784 319 1 Au 14 5 2 1 2 F dxz 2.353 -1 0 -2 44 + 4785 319 1 Au 15 5 2 2 2 F dx2-y2 2.353 -1 0 -2 45 + 4786 320 1 Au 1 6 0 0 1 F s 6.557 -1 0 -2 46 + 4787 320 1 Au 2 6 0 0 2 F s 4.181 -1 0 -2 47 + 4788 320 1 Au 3 6 1 -1 1 F py 6.893 -1 0 -2 48 + 4789 320 1 Au 4 6 1 0 1 F pz 6.893 -1 0 -2 49 + 4790 320 1 Au 5 6 1 1 1 F px 6.893 -1 0 -2 50 + 4791 320 1 Au 6 5 2 -2 1 F dxy 6.237 -1 0 -2 51 + 4792 320 1 Au 7 5 2 -1 1 F dyz 6.237 -1 0 -2 52 + 4793 320 1 Au 8 5 2 0 1 F dz2 6.237 -1 0 -2 53 + 4794 320 1 Au 9 5 2 1 1 F dxz 6.237 -1 0 -2 54 + 4795 320 1 Au 10 5 2 2 1 F dx2-y2 6.237 -1 0 -2 55 + 4796 320 1 Au 11 5 2 -2 2 F dxy 2.353 -1 0 -2 56 + 4797 320 1 Au 12 5 2 -1 2 F dyz 2.353 -1 0 -2 57 + 4798 320 1 Au 13 5 2 0 2 F dz2 2.353 -1 0 -2 58 + 4799 320 1 Au 14 5 2 1 2 F dxz 2.353 -1 0 -2 59 + 4800 320 1 Au 15 5 2 2 2 F dx2-y2 2.353 -1 0 -2 60 + 4801 321 1 Au 1 6 0 0 1 F s 6.557 0 1 -2 1 + 4802 321 1 Au 2 6 0 0 2 F s 4.181 0 1 -2 2 + 4803 321 1 Au 3 6 1 -1 1 F py 6.893 0 1 -2 3 + 4804 321 1 Au 4 6 1 0 1 F pz 6.893 0 1 -2 4 + 4805 321 1 Au 5 6 1 1 1 F px 6.893 0 1 -2 5 + 4806 321 1 Au 6 5 2 -2 1 F dxy 6.237 0 1 -2 6 + 4807 321 1 Au 7 5 2 -1 1 F dyz 6.237 0 1 -2 7 + 4808 321 1 Au 8 5 2 0 1 F dz2 6.237 0 1 -2 8 + 4809 321 1 Au 9 5 2 1 1 F dxz 6.237 0 1 -2 9 + 4810 321 1 Au 10 5 2 2 1 F dx2-y2 6.237 0 1 -2 10 + 4811 321 1 Au 11 5 2 -2 2 F dxy 2.353 0 1 -2 11 + 4812 321 1 Au 12 5 2 -1 2 F dyz 2.353 0 1 -2 12 + 4813 321 1 Au 13 5 2 0 2 F dz2 2.353 0 1 -2 13 + 4814 321 1 Au 14 5 2 1 2 F dxz 2.353 0 1 -2 14 + 4815 321 1 Au 15 5 2 2 2 F dx2-y2 2.353 0 1 -2 15 + 4816 322 1 Au 1 6 0 0 1 F s 6.557 0 1 -2 16 + 4817 322 1 Au 2 6 0 0 2 F s 4.181 0 1 -2 17 + 4818 322 1 Au 3 6 1 -1 1 F py 6.893 0 1 -2 18 + 4819 322 1 Au 4 6 1 0 1 F pz 6.893 0 1 -2 19 + 4820 322 1 Au 5 6 1 1 1 F px 6.893 0 1 -2 20 + 4821 322 1 Au 6 5 2 -2 1 F dxy 6.237 0 1 -2 21 + 4822 322 1 Au 7 5 2 -1 1 F dyz 6.237 0 1 -2 22 + 4823 322 1 Au 8 5 2 0 1 F dz2 6.237 0 1 -2 23 + 4824 322 1 Au 9 5 2 1 1 F dxz 6.237 0 1 -2 24 + 4825 322 1 Au 10 5 2 2 1 F dx2-y2 6.237 0 1 -2 25 + 4826 322 1 Au 11 5 2 -2 2 F dxy 2.353 0 1 -2 26 + 4827 322 1 Au 12 5 2 -1 2 F dyz 2.353 0 1 -2 27 + 4828 322 1 Au 13 5 2 0 2 F dz2 2.353 0 1 -2 28 + 4829 322 1 Au 14 5 2 1 2 F dxz 2.353 0 1 -2 29 + 4830 322 1 Au 15 5 2 2 2 F dx2-y2 2.353 0 1 -2 30 + 4831 323 1 Au 1 6 0 0 1 F s 6.557 0 1 -2 31 + 4832 323 1 Au 2 6 0 0 2 F s 4.181 0 1 -2 32 + 4833 323 1 Au 3 6 1 -1 1 F py 6.893 0 1 -2 33 + 4834 323 1 Au 4 6 1 0 1 F pz 6.893 0 1 -2 34 + 4835 323 1 Au 5 6 1 1 1 F px 6.893 0 1 -2 35 + 4836 323 1 Au 6 5 2 -2 1 F dxy 6.237 0 1 -2 36 + 4837 323 1 Au 7 5 2 -1 1 F dyz 6.237 0 1 -2 37 + 4838 323 1 Au 8 5 2 0 1 F dz2 6.237 0 1 -2 38 + 4839 323 1 Au 9 5 2 1 1 F dxz 6.237 0 1 -2 39 + 4840 323 1 Au 10 5 2 2 1 F dx2-y2 6.237 0 1 -2 40 + 4841 323 1 Au 11 5 2 -2 2 F dxy 2.353 0 1 -2 41 + 4842 323 1 Au 12 5 2 -1 2 F dyz 2.353 0 1 -2 42 + 4843 323 1 Au 13 5 2 0 2 F dz2 2.353 0 1 -2 43 + 4844 323 1 Au 14 5 2 1 2 F dxz 2.353 0 1 -2 44 + 4845 323 1 Au 15 5 2 2 2 F dx2-y2 2.353 0 1 -2 45 + 4846 324 1 Au 1 6 0 0 1 F s 6.557 0 1 -2 46 + 4847 324 1 Au 2 6 0 0 2 F s 4.181 0 1 -2 47 + 4848 324 1 Au 3 6 1 -1 1 F py 6.893 0 1 -2 48 + 4849 324 1 Au 4 6 1 0 1 F pz 6.893 0 1 -2 49 + 4850 324 1 Au 5 6 1 1 1 F px 6.893 0 1 -2 50 + 4851 324 1 Au 6 5 2 -2 1 F dxy 6.237 0 1 -2 51 + 4852 324 1 Au 7 5 2 -1 1 F dyz 6.237 0 1 -2 52 + 4853 324 1 Au 8 5 2 0 1 F dz2 6.237 0 1 -2 53 + 4854 324 1 Au 9 5 2 1 1 F dxz 6.237 0 1 -2 54 + 4855 324 1 Au 10 5 2 2 1 F dx2-y2 6.237 0 1 -2 55 + 4856 324 1 Au 11 5 2 -2 2 F dxy 2.353 0 1 -2 56 + 4857 324 1 Au 12 5 2 -1 2 F dyz 2.353 0 1 -2 57 + 4858 324 1 Au 13 5 2 0 2 F dz2 2.353 0 1 -2 58 + 4859 324 1 Au 14 5 2 1 2 F dxz 2.353 0 1 -2 59 + 4860 324 1 Au 15 5 2 2 2 F dx2-y2 2.353 0 1 -2 60 + 4861 325 1 Au 1 6 0 0 1 F s 6.557 1 1 -2 1 + 4862 325 1 Au 2 6 0 0 2 F s 4.181 1 1 -2 2 + 4863 325 1 Au 3 6 1 -1 1 F py 6.893 1 1 -2 3 + 4864 325 1 Au 4 6 1 0 1 F pz 6.893 1 1 -2 4 + 4865 325 1 Au 5 6 1 1 1 F px 6.893 1 1 -2 5 + 4866 325 1 Au 6 5 2 -2 1 F dxy 6.237 1 1 -2 6 + 4867 325 1 Au 7 5 2 -1 1 F dyz 6.237 1 1 -2 7 + 4868 325 1 Au 8 5 2 0 1 F dz2 6.237 1 1 -2 8 + 4869 325 1 Au 9 5 2 1 1 F dxz 6.237 1 1 -2 9 + 4870 325 1 Au 10 5 2 2 1 F dx2-y2 6.237 1 1 -2 10 + 4871 325 1 Au 11 5 2 -2 2 F dxy 2.353 1 1 -2 11 + 4872 325 1 Au 12 5 2 -1 2 F dyz 2.353 1 1 -2 12 + 4873 325 1 Au 13 5 2 0 2 F dz2 2.353 1 1 -2 13 + 4874 325 1 Au 14 5 2 1 2 F dxz 2.353 1 1 -2 14 + 4875 325 1 Au 15 5 2 2 2 F dx2-y2 2.353 1 1 -2 15 + 4876 326 1 Au 1 6 0 0 1 F s 6.557 1 1 -2 16 + 4877 326 1 Au 2 6 0 0 2 F s 4.181 1 1 -2 17 + 4878 326 1 Au 3 6 1 -1 1 F py 6.893 1 1 -2 18 + 4879 326 1 Au 4 6 1 0 1 F pz 6.893 1 1 -2 19 + 4880 326 1 Au 5 6 1 1 1 F px 6.893 1 1 -2 20 + 4881 326 1 Au 6 5 2 -2 1 F dxy 6.237 1 1 -2 21 + 4882 326 1 Au 7 5 2 -1 1 F dyz 6.237 1 1 -2 22 + 4883 326 1 Au 8 5 2 0 1 F dz2 6.237 1 1 -2 23 + 4884 326 1 Au 9 5 2 1 1 F dxz 6.237 1 1 -2 24 + 4885 326 1 Au 10 5 2 2 1 F dx2-y2 6.237 1 1 -2 25 + 4886 326 1 Au 11 5 2 -2 2 F dxy 2.353 1 1 -2 26 + 4887 326 1 Au 12 5 2 -1 2 F dyz 2.353 1 1 -2 27 + 4888 326 1 Au 13 5 2 0 2 F dz2 2.353 1 1 -2 28 + 4889 326 1 Au 14 5 2 1 2 F dxz 2.353 1 1 -2 29 + 4890 326 1 Au 15 5 2 2 2 F dx2-y2 2.353 1 1 -2 30 + 4891 327 1 Au 1 6 0 0 1 F s 6.557 1 1 -2 31 + 4892 327 1 Au 2 6 0 0 2 F s 4.181 1 1 -2 32 + 4893 327 1 Au 3 6 1 -1 1 F py 6.893 1 1 -2 33 + 4894 327 1 Au 4 6 1 0 1 F pz 6.893 1 1 -2 34 + 4895 327 1 Au 5 6 1 1 1 F px 6.893 1 1 -2 35 + 4896 327 1 Au 6 5 2 -2 1 F dxy 6.237 1 1 -2 36 + 4897 327 1 Au 7 5 2 -1 1 F dyz 6.237 1 1 -2 37 + 4898 327 1 Au 8 5 2 0 1 F dz2 6.237 1 1 -2 38 + 4899 327 1 Au 9 5 2 1 1 F dxz 6.237 1 1 -2 39 + 4900 327 1 Au 10 5 2 2 1 F dx2-y2 6.237 1 1 -2 40 + 4901 327 1 Au 11 5 2 -2 2 F dxy 2.353 1 1 -2 41 + 4902 327 1 Au 12 5 2 -1 2 F dyz 2.353 1 1 -2 42 + 4903 327 1 Au 13 5 2 0 2 F dz2 2.353 1 1 -2 43 + 4904 327 1 Au 14 5 2 1 2 F dxz 2.353 1 1 -2 44 + 4905 327 1 Au 15 5 2 2 2 F dx2-y2 2.353 1 1 -2 45 + 4906 328 1 Au 1 6 0 0 1 F s 6.557 1 1 -2 46 + 4907 328 1 Au 2 6 0 0 2 F s 4.181 1 1 -2 47 + 4908 328 1 Au 3 6 1 -1 1 F py 6.893 1 1 -2 48 + 4909 328 1 Au 4 6 1 0 1 F pz 6.893 1 1 -2 49 + 4910 328 1 Au 5 6 1 1 1 F px 6.893 1 1 -2 50 + 4911 328 1 Au 6 5 2 -2 1 F dxy 6.237 1 1 -2 51 + 4912 328 1 Au 7 5 2 -1 1 F dyz 6.237 1 1 -2 52 + 4913 328 1 Au 8 5 2 0 1 F dz2 6.237 1 1 -2 53 + 4914 328 1 Au 9 5 2 1 1 F dxz 6.237 1 1 -2 54 + 4915 328 1 Au 10 5 2 2 1 F dx2-y2 6.237 1 1 -2 55 + 4916 328 1 Au 11 5 2 -2 2 F dxy 2.353 1 1 -2 56 + 4917 328 1 Au 12 5 2 -1 2 F dyz 2.353 1 1 -2 57 + 4918 328 1 Au 13 5 2 0 2 F dz2 2.353 1 1 -2 58 + 4919 328 1 Au 14 5 2 1 2 F dxz 2.353 1 1 -2 59 + 4920 328 1 Au 15 5 2 2 2 F dx2-y2 2.353 1 1 -2 60 + 4921 329 1 Au 1 6 0 0 1 F s 6.557 2 1 -2 1 + 4922 329 1 Au 2 6 0 0 2 F s 4.181 2 1 -2 2 + 4923 329 1 Au 3 6 1 -1 1 F py 6.893 2 1 -2 3 + 4924 329 1 Au 4 6 1 0 1 F pz 6.893 2 1 -2 4 + 4925 329 1 Au 5 6 1 1 1 F px 6.893 2 1 -2 5 + 4926 329 1 Au 6 5 2 -2 1 F dxy 6.237 2 1 -2 6 + 4927 329 1 Au 7 5 2 -1 1 F dyz 6.237 2 1 -2 7 + 4928 329 1 Au 8 5 2 0 1 F dz2 6.237 2 1 -2 8 + 4929 329 1 Au 9 5 2 1 1 F dxz 6.237 2 1 -2 9 + 4930 329 1 Au 10 5 2 2 1 F dx2-y2 6.237 2 1 -2 10 + 4931 329 1 Au 11 5 2 -2 2 F dxy 2.353 2 1 -2 11 + 4932 329 1 Au 12 5 2 -1 2 F dyz 2.353 2 1 -2 12 + 4933 329 1 Au 13 5 2 0 2 F dz2 2.353 2 1 -2 13 + 4934 329 1 Au 14 5 2 1 2 F dxz 2.353 2 1 -2 14 + 4935 329 1 Au 15 5 2 2 2 F dx2-y2 2.353 2 1 -2 15 + 4936 330 1 Au 1 6 0 0 1 F s 6.557 2 1 -2 16 + 4937 330 1 Au 2 6 0 0 2 F s 4.181 2 1 -2 17 + 4938 330 1 Au 3 6 1 -1 1 F py 6.893 2 1 -2 18 + 4939 330 1 Au 4 6 1 0 1 F pz 6.893 2 1 -2 19 + 4940 330 1 Au 5 6 1 1 1 F px 6.893 2 1 -2 20 + 4941 330 1 Au 6 5 2 -2 1 F dxy 6.237 2 1 -2 21 + 4942 330 1 Au 7 5 2 -1 1 F dyz 6.237 2 1 -2 22 + 4943 330 1 Au 8 5 2 0 1 F dz2 6.237 2 1 -2 23 + 4944 330 1 Au 9 5 2 1 1 F dxz 6.237 2 1 -2 24 + 4945 330 1 Au 10 5 2 2 1 F dx2-y2 6.237 2 1 -2 25 + 4946 330 1 Au 11 5 2 -2 2 F dxy 2.353 2 1 -2 26 + 4947 330 1 Au 12 5 2 -1 2 F dyz 2.353 2 1 -2 27 + 4948 330 1 Au 13 5 2 0 2 F dz2 2.353 2 1 -2 28 + 4949 330 1 Au 14 5 2 1 2 F dxz 2.353 2 1 -2 29 + 4950 330 1 Au 15 5 2 2 2 F dx2-y2 2.353 2 1 -2 30 + 4951 331 1 Au 1 6 0 0 1 F s 6.557 2 1 -2 31 + 4952 331 1 Au 2 6 0 0 2 F s 4.181 2 1 -2 32 + 4953 331 1 Au 3 6 1 -1 1 F py 6.893 2 1 -2 33 + 4954 331 1 Au 4 6 1 0 1 F pz 6.893 2 1 -2 34 + 4955 331 1 Au 5 6 1 1 1 F px 6.893 2 1 -2 35 + 4956 331 1 Au 6 5 2 -2 1 F dxy 6.237 2 1 -2 36 + 4957 331 1 Au 7 5 2 -1 1 F dyz 6.237 2 1 -2 37 + 4958 331 1 Au 8 5 2 0 1 F dz2 6.237 2 1 -2 38 + 4959 331 1 Au 9 5 2 1 1 F dxz 6.237 2 1 -2 39 + 4960 331 1 Au 10 5 2 2 1 F dx2-y2 6.237 2 1 -2 40 + 4961 331 1 Au 11 5 2 -2 2 F dxy 2.353 2 1 -2 41 + 4962 331 1 Au 12 5 2 -1 2 F dyz 2.353 2 1 -2 42 + 4963 331 1 Au 13 5 2 0 2 F dz2 2.353 2 1 -2 43 + 4964 331 1 Au 14 5 2 1 2 F dxz 2.353 2 1 -2 44 + 4965 331 1 Au 15 5 2 2 2 F dx2-y2 2.353 2 1 -2 45 + 4966 332 1 Au 1 6 0 0 1 F s 6.557 2 1 -2 46 + 4967 332 1 Au 2 6 0 0 2 F s 4.181 2 1 -2 47 + 4968 332 1 Au 3 6 1 -1 1 F py 6.893 2 1 -2 48 + 4969 332 1 Au 4 6 1 0 1 F pz 6.893 2 1 -2 49 + 4970 332 1 Au 5 6 1 1 1 F px 6.893 2 1 -2 50 + 4971 332 1 Au 6 5 2 -2 1 F dxy 6.237 2 1 -2 51 + 4972 332 1 Au 7 5 2 -1 1 F dyz 6.237 2 1 -2 52 + 4973 332 1 Au 8 5 2 0 1 F dz2 6.237 2 1 -2 53 + 4974 332 1 Au 9 5 2 1 1 F dxz 6.237 2 1 -2 54 + 4975 332 1 Au 10 5 2 2 1 F dx2-y2 6.237 2 1 -2 55 + 4976 332 1 Au 11 5 2 -2 2 F dxy 2.353 2 1 -2 56 + 4977 332 1 Au 12 5 2 -1 2 F dyz 2.353 2 1 -2 57 + 4978 332 1 Au 13 5 2 0 2 F dz2 2.353 2 1 -2 58 + 4979 332 1 Au 14 5 2 1 2 F dxz 2.353 2 1 -2 59 + 4980 332 1 Au 15 5 2 2 2 F dx2-y2 2.353 2 1 -2 60 + 4981 333 1 Au 1 6 0 0 1 F s 6.557 -2 1 -2 1 + 4982 333 1 Au 2 6 0 0 2 F s 4.181 -2 1 -2 2 + 4983 333 1 Au 3 6 1 -1 1 F py 6.893 -2 1 -2 3 + 4984 333 1 Au 4 6 1 0 1 F pz 6.893 -2 1 -2 4 + 4985 333 1 Au 5 6 1 1 1 F px 6.893 -2 1 -2 5 + 4986 333 1 Au 6 5 2 -2 1 F dxy 6.237 -2 1 -2 6 + 4987 333 1 Au 7 5 2 -1 1 F dyz 6.237 -2 1 -2 7 + 4988 333 1 Au 8 5 2 0 1 F dz2 6.237 -2 1 -2 8 + 4989 333 1 Au 9 5 2 1 1 F dxz 6.237 -2 1 -2 9 + 4990 333 1 Au 10 5 2 2 1 F dx2-y2 6.237 -2 1 -2 10 + 4991 333 1 Au 11 5 2 -2 2 F dxy 2.353 -2 1 -2 11 + 4992 333 1 Au 12 5 2 -1 2 F dyz 2.353 -2 1 -2 12 + 4993 333 1 Au 13 5 2 0 2 F dz2 2.353 -2 1 -2 13 + 4994 333 1 Au 14 5 2 1 2 F dxz 2.353 -2 1 -2 14 + 4995 333 1 Au 15 5 2 2 2 F dx2-y2 2.353 -2 1 -2 15 + 4996 334 1 Au 1 6 0 0 1 F s 6.557 -2 1 -2 16 + 4997 334 1 Au 2 6 0 0 2 F s 4.181 -2 1 -2 17 + 4998 334 1 Au 3 6 1 -1 1 F py 6.893 -2 1 -2 18 + 4999 334 1 Au 4 6 1 0 1 F pz 6.893 -2 1 -2 19 + 5000 334 1 Au 5 6 1 1 1 F px 6.893 -2 1 -2 20 + 5001 334 1 Au 6 5 2 -2 1 F dxy 6.237 -2 1 -2 21 + 5002 334 1 Au 7 5 2 -1 1 F dyz 6.237 -2 1 -2 22 + 5003 334 1 Au 8 5 2 0 1 F dz2 6.237 -2 1 -2 23 + 5004 334 1 Au 9 5 2 1 1 F dxz 6.237 -2 1 -2 24 + 5005 334 1 Au 10 5 2 2 1 F dx2-y2 6.237 -2 1 -2 25 + 5006 334 1 Au 11 5 2 -2 2 F dxy 2.353 -2 1 -2 26 + 5007 334 1 Au 12 5 2 -1 2 F dyz 2.353 -2 1 -2 27 + 5008 334 1 Au 13 5 2 0 2 F dz2 2.353 -2 1 -2 28 + 5009 334 1 Au 14 5 2 1 2 F dxz 2.353 -2 1 -2 29 + 5010 334 1 Au 15 5 2 2 2 F dx2-y2 2.353 -2 1 -2 30 + 5011 335 1 Au 1 6 0 0 1 F s 6.557 -2 1 -2 31 + 5012 335 1 Au 2 6 0 0 2 F s 4.181 -2 1 -2 32 + 5013 335 1 Au 3 6 1 -1 1 F py 6.893 -2 1 -2 33 + 5014 335 1 Au 4 6 1 0 1 F pz 6.893 -2 1 -2 34 + 5015 335 1 Au 5 6 1 1 1 F px 6.893 -2 1 -2 35 + 5016 335 1 Au 6 5 2 -2 1 F dxy 6.237 -2 1 -2 36 + 5017 335 1 Au 7 5 2 -1 1 F dyz 6.237 -2 1 -2 37 + 5018 335 1 Au 8 5 2 0 1 F dz2 6.237 -2 1 -2 38 + 5019 335 1 Au 9 5 2 1 1 F dxz 6.237 -2 1 -2 39 + 5020 335 1 Au 10 5 2 2 1 F dx2-y2 6.237 -2 1 -2 40 + 5021 335 1 Au 11 5 2 -2 2 F dxy 2.353 -2 1 -2 41 + 5022 335 1 Au 12 5 2 -1 2 F dyz 2.353 -2 1 -2 42 + 5023 335 1 Au 13 5 2 0 2 F dz2 2.353 -2 1 -2 43 + 5024 335 1 Au 14 5 2 1 2 F dxz 2.353 -2 1 -2 44 + 5025 335 1 Au 15 5 2 2 2 F dx2-y2 2.353 -2 1 -2 45 + 5026 336 1 Au 1 6 0 0 1 F s 6.557 -2 1 -2 46 + 5027 336 1 Au 2 6 0 0 2 F s 4.181 -2 1 -2 47 + 5028 336 1 Au 3 6 1 -1 1 F py 6.893 -2 1 -2 48 + 5029 336 1 Au 4 6 1 0 1 F pz 6.893 -2 1 -2 49 + 5030 336 1 Au 5 6 1 1 1 F px 6.893 -2 1 -2 50 + 5031 336 1 Au 6 5 2 -2 1 F dxy 6.237 -2 1 -2 51 + 5032 336 1 Au 7 5 2 -1 1 F dyz 6.237 -2 1 -2 52 + 5033 336 1 Au 8 5 2 0 1 F dz2 6.237 -2 1 -2 53 + 5034 336 1 Au 9 5 2 1 1 F dxz 6.237 -2 1 -2 54 + 5035 336 1 Au 10 5 2 2 1 F dx2-y2 6.237 -2 1 -2 55 + 5036 336 1 Au 11 5 2 -2 2 F dxy 2.353 -2 1 -2 56 + 5037 336 1 Au 12 5 2 -1 2 F dyz 2.353 -2 1 -2 57 + 5038 336 1 Au 13 5 2 0 2 F dz2 2.353 -2 1 -2 58 + 5039 336 1 Au 14 5 2 1 2 F dxz 2.353 -2 1 -2 59 + 5040 336 1 Au 15 5 2 2 2 F dx2-y2 2.353 -2 1 -2 60 + 5041 337 1 Au 1 6 0 0 1 F s 6.557 -1 1 -2 1 + 5042 337 1 Au 2 6 0 0 2 F s 4.181 -1 1 -2 2 + 5043 337 1 Au 3 6 1 -1 1 F py 6.893 -1 1 -2 3 + 5044 337 1 Au 4 6 1 0 1 F pz 6.893 -1 1 -2 4 + 5045 337 1 Au 5 6 1 1 1 F px 6.893 -1 1 -2 5 + 5046 337 1 Au 6 5 2 -2 1 F dxy 6.237 -1 1 -2 6 + 5047 337 1 Au 7 5 2 -1 1 F dyz 6.237 -1 1 -2 7 + 5048 337 1 Au 8 5 2 0 1 F dz2 6.237 -1 1 -2 8 + 5049 337 1 Au 9 5 2 1 1 F dxz 6.237 -1 1 -2 9 + 5050 337 1 Au 10 5 2 2 1 F dx2-y2 6.237 -1 1 -2 10 + 5051 337 1 Au 11 5 2 -2 2 F dxy 2.353 -1 1 -2 11 + 5052 337 1 Au 12 5 2 -1 2 F dyz 2.353 -1 1 -2 12 + 5053 337 1 Au 13 5 2 0 2 F dz2 2.353 -1 1 -2 13 + 5054 337 1 Au 14 5 2 1 2 F dxz 2.353 -1 1 -2 14 + 5055 337 1 Au 15 5 2 2 2 F dx2-y2 2.353 -1 1 -2 15 + 5056 338 1 Au 1 6 0 0 1 F s 6.557 -1 1 -2 16 + 5057 338 1 Au 2 6 0 0 2 F s 4.181 -1 1 -2 17 + 5058 338 1 Au 3 6 1 -1 1 F py 6.893 -1 1 -2 18 + 5059 338 1 Au 4 6 1 0 1 F pz 6.893 -1 1 -2 19 + 5060 338 1 Au 5 6 1 1 1 F px 6.893 -1 1 -2 20 + 5061 338 1 Au 6 5 2 -2 1 F dxy 6.237 -1 1 -2 21 + 5062 338 1 Au 7 5 2 -1 1 F dyz 6.237 -1 1 -2 22 + 5063 338 1 Au 8 5 2 0 1 F dz2 6.237 -1 1 -2 23 + 5064 338 1 Au 9 5 2 1 1 F dxz 6.237 -1 1 -2 24 + 5065 338 1 Au 10 5 2 2 1 F dx2-y2 6.237 -1 1 -2 25 + 5066 338 1 Au 11 5 2 -2 2 F dxy 2.353 -1 1 -2 26 + 5067 338 1 Au 12 5 2 -1 2 F dyz 2.353 -1 1 -2 27 + 5068 338 1 Au 13 5 2 0 2 F dz2 2.353 -1 1 -2 28 + 5069 338 1 Au 14 5 2 1 2 F dxz 2.353 -1 1 -2 29 + 5070 338 1 Au 15 5 2 2 2 F dx2-y2 2.353 -1 1 -2 30 + 5071 339 1 Au 1 6 0 0 1 F s 6.557 -1 1 -2 31 + 5072 339 1 Au 2 6 0 0 2 F s 4.181 -1 1 -2 32 + 5073 339 1 Au 3 6 1 -1 1 F py 6.893 -1 1 -2 33 + 5074 339 1 Au 4 6 1 0 1 F pz 6.893 -1 1 -2 34 + 5075 339 1 Au 5 6 1 1 1 F px 6.893 -1 1 -2 35 + 5076 339 1 Au 6 5 2 -2 1 F dxy 6.237 -1 1 -2 36 + 5077 339 1 Au 7 5 2 -1 1 F dyz 6.237 -1 1 -2 37 + 5078 339 1 Au 8 5 2 0 1 F dz2 6.237 -1 1 -2 38 + 5079 339 1 Au 9 5 2 1 1 F dxz 6.237 -1 1 -2 39 + 5080 339 1 Au 10 5 2 2 1 F dx2-y2 6.237 -1 1 -2 40 + 5081 339 1 Au 11 5 2 -2 2 F dxy 2.353 -1 1 -2 41 + 5082 339 1 Au 12 5 2 -1 2 F dyz 2.353 -1 1 -2 42 + 5083 339 1 Au 13 5 2 0 2 F dz2 2.353 -1 1 -2 43 + 5084 339 1 Au 14 5 2 1 2 F dxz 2.353 -1 1 -2 44 + 5085 339 1 Au 15 5 2 2 2 F dx2-y2 2.353 -1 1 -2 45 + 5086 340 1 Au 1 6 0 0 1 F s 6.557 -1 1 -2 46 + 5087 340 1 Au 2 6 0 0 2 F s 4.181 -1 1 -2 47 + 5088 340 1 Au 3 6 1 -1 1 F py 6.893 -1 1 -2 48 + 5089 340 1 Au 4 6 1 0 1 F pz 6.893 -1 1 -2 49 + 5090 340 1 Au 5 6 1 1 1 F px 6.893 -1 1 -2 50 + 5091 340 1 Au 6 5 2 -2 1 F dxy 6.237 -1 1 -2 51 + 5092 340 1 Au 7 5 2 -1 1 F dyz 6.237 -1 1 -2 52 + 5093 340 1 Au 8 5 2 0 1 F dz2 6.237 -1 1 -2 53 + 5094 340 1 Au 9 5 2 1 1 F dxz 6.237 -1 1 -2 54 + 5095 340 1 Au 10 5 2 2 1 F dx2-y2 6.237 -1 1 -2 55 + 5096 340 1 Au 11 5 2 -2 2 F dxy 2.353 -1 1 -2 56 + 5097 340 1 Au 12 5 2 -1 2 F dyz 2.353 -1 1 -2 57 + 5098 340 1 Au 13 5 2 0 2 F dz2 2.353 -1 1 -2 58 + 5099 340 1 Au 14 5 2 1 2 F dxz 2.353 -1 1 -2 59 + 5100 340 1 Au 15 5 2 2 2 F dx2-y2 2.353 -1 1 -2 60 + 5101 341 1 Au 1 6 0 0 1 F s 6.557 0 2 -2 1 + 5102 341 1 Au 2 6 0 0 2 F s 4.181 0 2 -2 2 + 5103 341 1 Au 3 6 1 -1 1 F py 6.893 0 2 -2 3 + 5104 341 1 Au 4 6 1 0 1 F pz 6.893 0 2 -2 4 + 5105 341 1 Au 5 6 1 1 1 F px 6.893 0 2 -2 5 + 5106 341 1 Au 6 5 2 -2 1 F dxy 6.237 0 2 -2 6 + 5107 341 1 Au 7 5 2 -1 1 F dyz 6.237 0 2 -2 7 + 5108 341 1 Au 8 5 2 0 1 F dz2 6.237 0 2 -2 8 + 5109 341 1 Au 9 5 2 1 1 F dxz 6.237 0 2 -2 9 + 5110 341 1 Au 10 5 2 2 1 F dx2-y2 6.237 0 2 -2 10 + 5111 341 1 Au 11 5 2 -2 2 F dxy 2.353 0 2 -2 11 + 5112 341 1 Au 12 5 2 -1 2 F dyz 2.353 0 2 -2 12 + 5113 341 1 Au 13 5 2 0 2 F dz2 2.353 0 2 -2 13 + 5114 341 1 Au 14 5 2 1 2 F dxz 2.353 0 2 -2 14 + 5115 341 1 Au 15 5 2 2 2 F dx2-y2 2.353 0 2 -2 15 + 5116 342 1 Au 1 6 0 0 1 F s 6.557 0 2 -2 16 + 5117 342 1 Au 2 6 0 0 2 F s 4.181 0 2 -2 17 + 5118 342 1 Au 3 6 1 -1 1 F py 6.893 0 2 -2 18 + 5119 342 1 Au 4 6 1 0 1 F pz 6.893 0 2 -2 19 + 5120 342 1 Au 5 6 1 1 1 F px 6.893 0 2 -2 20 + 5121 342 1 Au 6 5 2 -2 1 F dxy 6.237 0 2 -2 21 + 5122 342 1 Au 7 5 2 -1 1 F dyz 6.237 0 2 -2 22 + 5123 342 1 Au 8 5 2 0 1 F dz2 6.237 0 2 -2 23 + 5124 342 1 Au 9 5 2 1 1 F dxz 6.237 0 2 -2 24 + 5125 342 1 Au 10 5 2 2 1 F dx2-y2 6.237 0 2 -2 25 + 5126 342 1 Au 11 5 2 -2 2 F dxy 2.353 0 2 -2 26 + 5127 342 1 Au 12 5 2 -1 2 F dyz 2.353 0 2 -2 27 + 5128 342 1 Au 13 5 2 0 2 F dz2 2.353 0 2 -2 28 + 5129 342 1 Au 14 5 2 1 2 F dxz 2.353 0 2 -2 29 + 5130 342 1 Au 15 5 2 2 2 F dx2-y2 2.353 0 2 -2 30 + 5131 343 1 Au 1 6 0 0 1 F s 6.557 0 2 -2 31 + 5132 343 1 Au 2 6 0 0 2 F s 4.181 0 2 -2 32 + 5133 343 1 Au 3 6 1 -1 1 F py 6.893 0 2 -2 33 + 5134 343 1 Au 4 6 1 0 1 F pz 6.893 0 2 -2 34 + 5135 343 1 Au 5 6 1 1 1 F px 6.893 0 2 -2 35 + 5136 343 1 Au 6 5 2 -2 1 F dxy 6.237 0 2 -2 36 + 5137 343 1 Au 7 5 2 -1 1 F dyz 6.237 0 2 -2 37 + 5138 343 1 Au 8 5 2 0 1 F dz2 6.237 0 2 -2 38 + 5139 343 1 Au 9 5 2 1 1 F dxz 6.237 0 2 -2 39 + 5140 343 1 Au 10 5 2 2 1 F dx2-y2 6.237 0 2 -2 40 + 5141 343 1 Au 11 5 2 -2 2 F dxy 2.353 0 2 -2 41 + 5142 343 1 Au 12 5 2 -1 2 F dyz 2.353 0 2 -2 42 + 5143 343 1 Au 13 5 2 0 2 F dz2 2.353 0 2 -2 43 + 5144 343 1 Au 14 5 2 1 2 F dxz 2.353 0 2 -2 44 + 5145 343 1 Au 15 5 2 2 2 F dx2-y2 2.353 0 2 -2 45 + 5146 344 1 Au 1 6 0 0 1 F s 6.557 0 2 -2 46 + 5147 344 1 Au 2 6 0 0 2 F s 4.181 0 2 -2 47 + 5148 344 1 Au 3 6 1 -1 1 F py 6.893 0 2 -2 48 + 5149 344 1 Au 4 6 1 0 1 F pz 6.893 0 2 -2 49 + 5150 344 1 Au 5 6 1 1 1 F px 6.893 0 2 -2 50 + 5151 344 1 Au 6 5 2 -2 1 F dxy 6.237 0 2 -2 51 + 5152 344 1 Au 7 5 2 -1 1 F dyz 6.237 0 2 -2 52 + 5153 344 1 Au 8 5 2 0 1 F dz2 6.237 0 2 -2 53 + 5154 344 1 Au 9 5 2 1 1 F dxz 6.237 0 2 -2 54 + 5155 344 1 Au 10 5 2 2 1 F dx2-y2 6.237 0 2 -2 55 + 5156 344 1 Au 11 5 2 -2 2 F dxy 2.353 0 2 -2 56 + 5157 344 1 Au 12 5 2 -1 2 F dyz 2.353 0 2 -2 57 + 5158 344 1 Au 13 5 2 0 2 F dz2 2.353 0 2 -2 58 + 5159 344 1 Au 14 5 2 1 2 F dxz 2.353 0 2 -2 59 + 5160 344 1 Au 15 5 2 2 2 F dx2-y2 2.353 0 2 -2 60 + 5161 345 1 Au 1 6 0 0 1 F s 6.557 1 2 -2 1 + 5162 345 1 Au 2 6 0 0 2 F s 4.181 1 2 -2 2 + 5163 345 1 Au 3 6 1 -1 1 F py 6.893 1 2 -2 3 + 5164 345 1 Au 4 6 1 0 1 F pz 6.893 1 2 -2 4 + 5165 345 1 Au 5 6 1 1 1 F px 6.893 1 2 -2 5 + 5166 345 1 Au 6 5 2 -2 1 F dxy 6.237 1 2 -2 6 + 5167 345 1 Au 7 5 2 -1 1 F dyz 6.237 1 2 -2 7 + 5168 345 1 Au 8 5 2 0 1 F dz2 6.237 1 2 -2 8 + 5169 345 1 Au 9 5 2 1 1 F dxz 6.237 1 2 -2 9 + 5170 345 1 Au 10 5 2 2 1 F dx2-y2 6.237 1 2 -2 10 + 5171 345 1 Au 11 5 2 -2 2 F dxy 2.353 1 2 -2 11 + 5172 345 1 Au 12 5 2 -1 2 F dyz 2.353 1 2 -2 12 + 5173 345 1 Au 13 5 2 0 2 F dz2 2.353 1 2 -2 13 + 5174 345 1 Au 14 5 2 1 2 F dxz 2.353 1 2 -2 14 + 5175 345 1 Au 15 5 2 2 2 F dx2-y2 2.353 1 2 -2 15 + 5176 346 1 Au 1 6 0 0 1 F s 6.557 1 2 -2 16 + 5177 346 1 Au 2 6 0 0 2 F s 4.181 1 2 -2 17 + 5178 346 1 Au 3 6 1 -1 1 F py 6.893 1 2 -2 18 + 5179 346 1 Au 4 6 1 0 1 F pz 6.893 1 2 -2 19 + 5180 346 1 Au 5 6 1 1 1 F px 6.893 1 2 -2 20 + 5181 346 1 Au 6 5 2 -2 1 F dxy 6.237 1 2 -2 21 + 5182 346 1 Au 7 5 2 -1 1 F dyz 6.237 1 2 -2 22 + 5183 346 1 Au 8 5 2 0 1 F dz2 6.237 1 2 -2 23 + 5184 346 1 Au 9 5 2 1 1 F dxz 6.237 1 2 -2 24 + 5185 346 1 Au 10 5 2 2 1 F dx2-y2 6.237 1 2 -2 25 + 5186 346 1 Au 11 5 2 -2 2 F dxy 2.353 1 2 -2 26 + 5187 346 1 Au 12 5 2 -1 2 F dyz 2.353 1 2 -2 27 + 5188 346 1 Au 13 5 2 0 2 F dz2 2.353 1 2 -2 28 + 5189 346 1 Au 14 5 2 1 2 F dxz 2.353 1 2 -2 29 + 5190 346 1 Au 15 5 2 2 2 F dx2-y2 2.353 1 2 -2 30 + 5191 347 1 Au 1 6 0 0 1 F s 6.557 1 2 -2 31 + 5192 347 1 Au 2 6 0 0 2 F s 4.181 1 2 -2 32 + 5193 347 1 Au 3 6 1 -1 1 F py 6.893 1 2 -2 33 + 5194 347 1 Au 4 6 1 0 1 F pz 6.893 1 2 -2 34 + 5195 347 1 Au 5 6 1 1 1 F px 6.893 1 2 -2 35 + 5196 347 1 Au 6 5 2 -2 1 F dxy 6.237 1 2 -2 36 + 5197 347 1 Au 7 5 2 -1 1 F dyz 6.237 1 2 -2 37 + 5198 347 1 Au 8 5 2 0 1 F dz2 6.237 1 2 -2 38 + 5199 347 1 Au 9 5 2 1 1 F dxz 6.237 1 2 -2 39 + 5200 347 1 Au 10 5 2 2 1 F dx2-y2 6.237 1 2 -2 40 + 5201 347 1 Au 11 5 2 -2 2 F dxy 2.353 1 2 -2 41 + 5202 347 1 Au 12 5 2 -1 2 F dyz 2.353 1 2 -2 42 + 5203 347 1 Au 13 5 2 0 2 F dz2 2.353 1 2 -2 43 + 5204 347 1 Au 14 5 2 1 2 F dxz 2.353 1 2 -2 44 + 5205 347 1 Au 15 5 2 2 2 F dx2-y2 2.353 1 2 -2 45 + 5206 348 1 Au 1 6 0 0 1 F s 6.557 1 2 -2 46 + 5207 348 1 Au 2 6 0 0 2 F s 4.181 1 2 -2 47 + 5208 348 1 Au 3 6 1 -1 1 F py 6.893 1 2 -2 48 + 5209 348 1 Au 4 6 1 0 1 F pz 6.893 1 2 -2 49 + 5210 348 1 Au 5 6 1 1 1 F px 6.893 1 2 -2 50 + 5211 348 1 Au 6 5 2 -2 1 F dxy 6.237 1 2 -2 51 + 5212 348 1 Au 7 5 2 -1 1 F dyz 6.237 1 2 -2 52 + 5213 348 1 Au 8 5 2 0 1 F dz2 6.237 1 2 -2 53 + 5214 348 1 Au 9 5 2 1 1 F dxz 6.237 1 2 -2 54 + 5215 348 1 Au 10 5 2 2 1 F dx2-y2 6.237 1 2 -2 55 + 5216 348 1 Au 11 5 2 -2 2 F dxy 2.353 1 2 -2 56 + 5217 348 1 Au 12 5 2 -1 2 F dyz 2.353 1 2 -2 57 + 5218 348 1 Au 13 5 2 0 2 F dz2 2.353 1 2 -2 58 + 5219 348 1 Au 14 5 2 1 2 F dxz 2.353 1 2 -2 59 + 5220 348 1 Au 15 5 2 2 2 F dx2-y2 2.353 1 2 -2 60 + 5221 349 1 Au 1 6 0 0 1 F s 6.557 2 2 -2 1 + 5222 349 1 Au 2 6 0 0 2 F s 4.181 2 2 -2 2 + 5223 349 1 Au 3 6 1 -1 1 F py 6.893 2 2 -2 3 + 5224 349 1 Au 4 6 1 0 1 F pz 6.893 2 2 -2 4 + 5225 349 1 Au 5 6 1 1 1 F px 6.893 2 2 -2 5 + 5226 349 1 Au 6 5 2 -2 1 F dxy 6.237 2 2 -2 6 + 5227 349 1 Au 7 5 2 -1 1 F dyz 6.237 2 2 -2 7 + 5228 349 1 Au 8 5 2 0 1 F dz2 6.237 2 2 -2 8 + 5229 349 1 Au 9 5 2 1 1 F dxz 6.237 2 2 -2 9 + 5230 349 1 Au 10 5 2 2 1 F dx2-y2 6.237 2 2 -2 10 + 5231 349 1 Au 11 5 2 -2 2 F dxy 2.353 2 2 -2 11 + 5232 349 1 Au 12 5 2 -1 2 F dyz 2.353 2 2 -2 12 + 5233 349 1 Au 13 5 2 0 2 F dz2 2.353 2 2 -2 13 + 5234 349 1 Au 14 5 2 1 2 F dxz 2.353 2 2 -2 14 + 5235 349 1 Au 15 5 2 2 2 F dx2-y2 2.353 2 2 -2 15 + 5236 350 1 Au 1 6 0 0 1 F s 6.557 2 2 -2 16 + 5237 350 1 Au 2 6 0 0 2 F s 4.181 2 2 -2 17 + 5238 350 1 Au 3 6 1 -1 1 F py 6.893 2 2 -2 18 + 5239 350 1 Au 4 6 1 0 1 F pz 6.893 2 2 -2 19 + 5240 350 1 Au 5 6 1 1 1 F px 6.893 2 2 -2 20 + 5241 350 1 Au 6 5 2 -2 1 F dxy 6.237 2 2 -2 21 + 5242 350 1 Au 7 5 2 -1 1 F dyz 6.237 2 2 -2 22 + 5243 350 1 Au 8 5 2 0 1 F dz2 6.237 2 2 -2 23 + 5244 350 1 Au 9 5 2 1 1 F dxz 6.237 2 2 -2 24 + 5245 350 1 Au 10 5 2 2 1 F dx2-y2 6.237 2 2 -2 25 + 5246 350 1 Au 11 5 2 -2 2 F dxy 2.353 2 2 -2 26 + 5247 350 1 Au 12 5 2 -1 2 F dyz 2.353 2 2 -2 27 + 5248 350 1 Au 13 5 2 0 2 F dz2 2.353 2 2 -2 28 + 5249 350 1 Au 14 5 2 1 2 F dxz 2.353 2 2 -2 29 + 5250 350 1 Au 15 5 2 2 2 F dx2-y2 2.353 2 2 -2 30 + 5251 351 1 Au 1 6 0 0 1 F s 6.557 2 2 -2 31 + 5252 351 1 Au 2 6 0 0 2 F s 4.181 2 2 -2 32 + 5253 351 1 Au 3 6 1 -1 1 F py 6.893 2 2 -2 33 + 5254 351 1 Au 4 6 1 0 1 F pz 6.893 2 2 -2 34 + 5255 351 1 Au 5 6 1 1 1 F px 6.893 2 2 -2 35 + 5256 351 1 Au 6 5 2 -2 1 F dxy 6.237 2 2 -2 36 + 5257 351 1 Au 7 5 2 -1 1 F dyz 6.237 2 2 -2 37 + 5258 351 1 Au 8 5 2 0 1 F dz2 6.237 2 2 -2 38 + 5259 351 1 Au 9 5 2 1 1 F dxz 6.237 2 2 -2 39 + 5260 351 1 Au 10 5 2 2 1 F dx2-y2 6.237 2 2 -2 40 + 5261 351 1 Au 11 5 2 -2 2 F dxy 2.353 2 2 -2 41 + 5262 351 1 Au 12 5 2 -1 2 F dyz 2.353 2 2 -2 42 + 5263 351 1 Au 13 5 2 0 2 F dz2 2.353 2 2 -2 43 + 5264 351 1 Au 14 5 2 1 2 F dxz 2.353 2 2 -2 44 + 5265 351 1 Au 15 5 2 2 2 F dx2-y2 2.353 2 2 -2 45 + 5266 352 1 Au 1 6 0 0 1 F s 6.557 2 2 -2 46 + 5267 352 1 Au 2 6 0 0 2 F s 4.181 2 2 -2 47 + 5268 352 1 Au 3 6 1 -1 1 F py 6.893 2 2 -2 48 + 5269 352 1 Au 4 6 1 0 1 F pz 6.893 2 2 -2 49 + 5270 352 1 Au 5 6 1 1 1 F px 6.893 2 2 -2 50 + 5271 352 1 Au 6 5 2 -2 1 F dxy 6.237 2 2 -2 51 + 5272 352 1 Au 7 5 2 -1 1 F dyz 6.237 2 2 -2 52 + 5273 352 1 Au 8 5 2 0 1 F dz2 6.237 2 2 -2 53 + 5274 352 1 Au 9 5 2 1 1 F dxz 6.237 2 2 -2 54 + 5275 352 1 Au 10 5 2 2 1 F dx2-y2 6.237 2 2 -2 55 + 5276 352 1 Au 11 5 2 -2 2 F dxy 2.353 2 2 -2 56 + 5277 352 1 Au 12 5 2 -1 2 F dyz 2.353 2 2 -2 57 + 5278 352 1 Au 13 5 2 0 2 F dz2 2.353 2 2 -2 58 + 5279 352 1 Au 14 5 2 1 2 F dxz 2.353 2 2 -2 59 + 5280 352 1 Au 15 5 2 2 2 F dx2-y2 2.353 2 2 -2 60 + 5281 353 1 Au 1 6 0 0 1 F s 6.557 -2 2 -2 1 + 5282 353 1 Au 2 6 0 0 2 F s 4.181 -2 2 -2 2 + 5283 353 1 Au 3 6 1 -1 1 F py 6.893 -2 2 -2 3 + 5284 353 1 Au 4 6 1 0 1 F pz 6.893 -2 2 -2 4 + 5285 353 1 Au 5 6 1 1 1 F px 6.893 -2 2 -2 5 + 5286 353 1 Au 6 5 2 -2 1 F dxy 6.237 -2 2 -2 6 + 5287 353 1 Au 7 5 2 -1 1 F dyz 6.237 -2 2 -2 7 + 5288 353 1 Au 8 5 2 0 1 F dz2 6.237 -2 2 -2 8 + 5289 353 1 Au 9 5 2 1 1 F dxz 6.237 -2 2 -2 9 + 5290 353 1 Au 10 5 2 2 1 F dx2-y2 6.237 -2 2 -2 10 + 5291 353 1 Au 11 5 2 -2 2 F dxy 2.353 -2 2 -2 11 + 5292 353 1 Au 12 5 2 -1 2 F dyz 2.353 -2 2 -2 12 + 5293 353 1 Au 13 5 2 0 2 F dz2 2.353 -2 2 -2 13 + 5294 353 1 Au 14 5 2 1 2 F dxz 2.353 -2 2 -2 14 + 5295 353 1 Au 15 5 2 2 2 F dx2-y2 2.353 -2 2 -2 15 + 5296 354 1 Au 1 6 0 0 1 F s 6.557 -2 2 -2 16 + 5297 354 1 Au 2 6 0 0 2 F s 4.181 -2 2 -2 17 + 5298 354 1 Au 3 6 1 -1 1 F py 6.893 -2 2 -2 18 + 5299 354 1 Au 4 6 1 0 1 F pz 6.893 -2 2 -2 19 + 5300 354 1 Au 5 6 1 1 1 F px 6.893 -2 2 -2 20 + 5301 354 1 Au 6 5 2 -2 1 F dxy 6.237 -2 2 -2 21 + 5302 354 1 Au 7 5 2 -1 1 F dyz 6.237 -2 2 -2 22 + 5303 354 1 Au 8 5 2 0 1 F dz2 6.237 -2 2 -2 23 + 5304 354 1 Au 9 5 2 1 1 F dxz 6.237 -2 2 -2 24 + 5305 354 1 Au 10 5 2 2 1 F dx2-y2 6.237 -2 2 -2 25 + 5306 354 1 Au 11 5 2 -2 2 F dxy 2.353 -2 2 -2 26 + 5307 354 1 Au 12 5 2 -1 2 F dyz 2.353 -2 2 -2 27 + 5308 354 1 Au 13 5 2 0 2 F dz2 2.353 -2 2 -2 28 + 5309 354 1 Au 14 5 2 1 2 F dxz 2.353 -2 2 -2 29 + 5310 354 1 Au 15 5 2 2 2 F dx2-y2 2.353 -2 2 -2 30 + 5311 355 1 Au 1 6 0 0 1 F s 6.557 -2 2 -2 31 + 5312 355 1 Au 2 6 0 0 2 F s 4.181 -2 2 -2 32 + 5313 355 1 Au 3 6 1 -1 1 F py 6.893 -2 2 -2 33 + 5314 355 1 Au 4 6 1 0 1 F pz 6.893 -2 2 -2 34 + 5315 355 1 Au 5 6 1 1 1 F px 6.893 -2 2 -2 35 + 5316 355 1 Au 6 5 2 -2 1 F dxy 6.237 -2 2 -2 36 + 5317 355 1 Au 7 5 2 -1 1 F dyz 6.237 -2 2 -2 37 + 5318 355 1 Au 8 5 2 0 1 F dz2 6.237 -2 2 -2 38 + 5319 355 1 Au 9 5 2 1 1 F dxz 6.237 -2 2 -2 39 + 5320 355 1 Au 10 5 2 2 1 F dx2-y2 6.237 -2 2 -2 40 + 5321 355 1 Au 11 5 2 -2 2 F dxy 2.353 -2 2 -2 41 + 5322 355 1 Au 12 5 2 -1 2 F dyz 2.353 -2 2 -2 42 + 5323 355 1 Au 13 5 2 0 2 F dz2 2.353 -2 2 -2 43 + 5324 355 1 Au 14 5 2 1 2 F dxz 2.353 -2 2 -2 44 + 5325 355 1 Au 15 5 2 2 2 F dx2-y2 2.353 -2 2 -2 45 + 5326 356 1 Au 1 6 0 0 1 F s 6.557 -2 2 -2 46 + 5327 356 1 Au 2 6 0 0 2 F s 4.181 -2 2 -2 47 + 5328 356 1 Au 3 6 1 -1 1 F py 6.893 -2 2 -2 48 + 5329 356 1 Au 4 6 1 0 1 F pz 6.893 -2 2 -2 49 + 5330 356 1 Au 5 6 1 1 1 F px 6.893 -2 2 -2 50 + 5331 356 1 Au 6 5 2 -2 1 F dxy 6.237 -2 2 -2 51 + 5332 356 1 Au 7 5 2 -1 1 F dyz 6.237 -2 2 -2 52 + 5333 356 1 Au 8 5 2 0 1 F dz2 6.237 -2 2 -2 53 + 5334 356 1 Au 9 5 2 1 1 F dxz 6.237 -2 2 -2 54 + 5335 356 1 Au 10 5 2 2 1 F dx2-y2 6.237 -2 2 -2 55 + 5336 356 1 Au 11 5 2 -2 2 F dxy 2.353 -2 2 -2 56 + 5337 356 1 Au 12 5 2 -1 2 F dyz 2.353 -2 2 -2 57 + 5338 356 1 Au 13 5 2 0 2 F dz2 2.353 -2 2 -2 58 + 5339 356 1 Au 14 5 2 1 2 F dxz 2.353 -2 2 -2 59 + 5340 356 1 Au 15 5 2 2 2 F dx2-y2 2.353 -2 2 -2 60 + 5341 357 1 Au 1 6 0 0 1 F s 6.557 -1 2 -2 1 + 5342 357 1 Au 2 6 0 0 2 F s 4.181 -1 2 -2 2 + 5343 357 1 Au 3 6 1 -1 1 F py 6.893 -1 2 -2 3 + 5344 357 1 Au 4 6 1 0 1 F pz 6.893 -1 2 -2 4 + 5345 357 1 Au 5 6 1 1 1 F px 6.893 -1 2 -2 5 + 5346 357 1 Au 6 5 2 -2 1 F dxy 6.237 -1 2 -2 6 + 5347 357 1 Au 7 5 2 -1 1 F dyz 6.237 -1 2 -2 7 + 5348 357 1 Au 8 5 2 0 1 F dz2 6.237 -1 2 -2 8 + 5349 357 1 Au 9 5 2 1 1 F dxz 6.237 -1 2 -2 9 + 5350 357 1 Au 10 5 2 2 1 F dx2-y2 6.237 -1 2 -2 10 + 5351 357 1 Au 11 5 2 -2 2 F dxy 2.353 -1 2 -2 11 + 5352 357 1 Au 12 5 2 -1 2 F dyz 2.353 -1 2 -2 12 + 5353 357 1 Au 13 5 2 0 2 F dz2 2.353 -1 2 -2 13 + 5354 357 1 Au 14 5 2 1 2 F dxz 2.353 -1 2 -2 14 + 5355 357 1 Au 15 5 2 2 2 F dx2-y2 2.353 -1 2 -2 15 + 5356 358 1 Au 1 6 0 0 1 F s 6.557 -1 2 -2 16 + 5357 358 1 Au 2 6 0 0 2 F s 4.181 -1 2 -2 17 + 5358 358 1 Au 3 6 1 -1 1 F py 6.893 -1 2 -2 18 + 5359 358 1 Au 4 6 1 0 1 F pz 6.893 -1 2 -2 19 + 5360 358 1 Au 5 6 1 1 1 F px 6.893 -1 2 -2 20 + 5361 358 1 Au 6 5 2 -2 1 F dxy 6.237 -1 2 -2 21 + 5362 358 1 Au 7 5 2 -1 1 F dyz 6.237 -1 2 -2 22 + 5363 358 1 Au 8 5 2 0 1 F dz2 6.237 -1 2 -2 23 + 5364 358 1 Au 9 5 2 1 1 F dxz 6.237 -1 2 -2 24 + 5365 358 1 Au 10 5 2 2 1 F dx2-y2 6.237 -1 2 -2 25 + 5366 358 1 Au 11 5 2 -2 2 F dxy 2.353 -1 2 -2 26 + 5367 358 1 Au 12 5 2 -1 2 F dyz 2.353 -1 2 -2 27 + 5368 358 1 Au 13 5 2 0 2 F dz2 2.353 -1 2 -2 28 + 5369 358 1 Au 14 5 2 1 2 F dxz 2.353 -1 2 -2 29 + 5370 358 1 Au 15 5 2 2 2 F dx2-y2 2.353 -1 2 -2 30 + 5371 359 1 Au 1 6 0 0 1 F s 6.557 -1 2 -2 31 + 5372 359 1 Au 2 6 0 0 2 F s 4.181 -1 2 -2 32 + 5373 359 1 Au 3 6 1 -1 1 F py 6.893 -1 2 -2 33 + 5374 359 1 Au 4 6 1 0 1 F pz 6.893 -1 2 -2 34 + 5375 359 1 Au 5 6 1 1 1 F px 6.893 -1 2 -2 35 + 5376 359 1 Au 6 5 2 -2 1 F dxy 6.237 -1 2 -2 36 + 5377 359 1 Au 7 5 2 -1 1 F dyz 6.237 -1 2 -2 37 + 5378 359 1 Au 8 5 2 0 1 F dz2 6.237 -1 2 -2 38 + 5379 359 1 Au 9 5 2 1 1 F dxz 6.237 -1 2 -2 39 + 5380 359 1 Au 10 5 2 2 1 F dx2-y2 6.237 -1 2 -2 40 + 5381 359 1 Au 11 5 2 -2 2 F dxy 2.353 -1 2 -2 41 + 5382 359 1 Au 12 5 2 -1 2 F dyz 2.353 -1 2 -2 42 + 5383 359 1 Au 13 5 2 0 2 F dz2 2.353 -1 2 -2 43 + 5384 359 1 Au 14 5 2 1 2 F dxz 2.353 -1 2 -2 44 + 5385 359 1 Au 15 5 2 2 2 F dx2-y2 2.353 -1 2 -2 45 + 5386 360 1 Au 1 6 0 0 1 F s 6.557 -1 2 -2 46 + 5387 360 1 Au 2 6 0 0 2 F s 4.181 -1 2 -2 47 + 5388 360 1 Au 3 6 1 -1 1 F py 6.893 -1 2 -2 48 + 5389 360 1 Au 4 6 1 0 1 F pz 6.893 -1 2 -2 49 + 5390 360 1 Au 5 6 1 1 1 F px 6.893 -1 2 -2 50 + 5391 360 1 Au 6 5 2 -2 1 F dxy 6.237 -1 2 -2 51 + 5392 360 1 Au 7 5 2 -1 1 F dyz 6.237 -1 2 -2 52 + 5393 360 1 Au 8 5 2 0 1 F dz2 6.237 -1 2 -2 53 + 5394 360 1 Au 9 5 2 1 1 F dxz 6.237 -1 2 -2 54 + 5395 360 1 Au 10 5 2 2 1 F dx2-y2 6.237 -1 2 -2 55 + 5396 360 1 Au 11 5 2 -2 2 F dxy 2.353 -1 2 -2 56 + 5397 360 1 Au 12 5 2 -1 2 F dyz 2.353 -1 2 -2 57 + 5398 360 1 Au 13 5 2 0 2 F dz2 2.353 -1 2 -2 58 + 5399 360 1 Au 14 5 2 1 2 F dxz 2.353 -1 2 -2 59 + 5400 360 1 Au 15 5 2 2 2 F dx2-y2 2.353 -1 2 -2 60 + 5401 361 1 Au 1 6 0 0 1 F s 6.557 0 -2 -2 1 + 5402 361 1 Au 2 6 0 0 2 F s 4.181 0 -2 -2 2 + 5403 361 1 Au 3 6 1 -1 1 F py 6.893 0 -2 -2 3 + 5404 361 1 Au 4 6 1 0 1 F pz 6.893 0 -2 -2 4 + 5405 361 1 Au 5 6 1 1 1 F px 6.893 0 -2 -2 5 + 5406 361 1 Au 6 5 2 -2 1 F dxy 6.237 0 -2 -2 6 + 5407 361 1 Au 7 5 2 -1 1 F dyz 6.237 0 -2 -2 7 + 5408 361 1 Au 8 5 2 0 1 F dz2 6.237 0 -2 -2 8 + 5409 361 1 Au 9 5 2 1 1 F dxz 6.237 0 -2 -2 9 + 5410 361 1 Au 10 5 2 2 1 F dx2-y2 6.237 0 -2 -2 10 + 5411 361 1 Au 11 5 2 -2 2 F dxy 2.353 0 -2 -2 11 + 5412 361 1 Au 12 5 2 -1 2 F dyz 2.353 0 -2 -2 12 + 5413 361 1 Au 13 5 2 0 2 F dz2 2.353 0 -2 -2 13 + 5414 361 1 Au 14 5 2 1 2 F dxz 2.353 0 -2 -2 14 + 5415 361 1 Au 15 5 2 2 2 F dx2-y2 2.353 0 -2 -2 15 + 5416 362 1 Au 1 6 0 0 1 F s 6.557 0 -2 -2 16 + 5417 362 1 Au 2 6 0 0 2 F s 4.181 0 -2 -2 17 + 5418 362 1 Au 3 6 1 -1 1 F py 6.893 0 -2 -2 18 + 5419 362 1 Au 4 6 1 0 1 F pz 6.893 0 -2 -2 19 + 5420 362 1 Au 5 6 1 1 1 F px 6.893 0 -2 -2 20 + 5421 362 1 Au 6 5 2 -2 1 F dxy 6.237 0 -2 -2 21 + 5422 362 1 Au 7 5 2 -1 1 F dyz 6.237 0 -2 -2 22 + 5423 362 1 Au 8 5 2 0 1 F dz2 6.237 0 -2 -2 23 + 5424 362 1 Au 9 5 2 1 1 F dxz 6.237 0 -2 -2 24 + 5425 362 1 Au 10 5 2 2 1 F dx2-y2 6.237 0 -2 -2 25 + 5426 362 1 Au 11 5 2 -2 2 F dxy 2.353 0 -2 -2 26 + 5427 362 1 Au 12 5 2 -1 2 F dyz 2.353 0 -2 -2 27 + 5428 362 1 Au 13 5 2 0 2 F dz2 2.353 0 -2 -2 28 + 5429 362 1 Au 14 5 2 1 2 F dxz 2.353 0 -2 -2 29 + 5430 362 1 Au 15 5 2 2 2 F dx2-y2 2.353 0 -2 -2 30 + 5431 363 1 Au 1 6 0 0 1 F s 6.557 0 -2 -2 31 + 5432 363 1 Au 2 6 0 0 2 F s 4.181 0 -2 -2 32 + 5433 363 1 Au 3 6 1 -1 1 F py 6.893 0 -2 -2 33 + 5434 363 1 Au 4 6 1 0 1 F pz 6.893 0 -2 -2 34 + 5435 363 1 Au 5 6 1 1 1 F px 6.893 0 -2 -2 35 + 5436 363 1 Au 6 5 2 -2 1 F dxy 6.237 0 -2 -2 36 + 5437 363 1 Au 7 5 2 -1 1 F dyz 6.237 0 -2 -2 37 + 5438 363 1 Au 8 5 2 0 1 F dz2 6.237 0 -2 -2 38 + 5439 363 1 Au 9 5 2 1 1 F dxz 6.237 0 -2 -2 39 + 5440 363 1 Au 10 5 2 2 1 F dx2-y2 6.237 0 -2 -2 40 + 5441 363 1 Au 11 5 2 -2 2 F dxy 2.353 0 -2 -2 41 + 5442 363 1 Au 12 5 2 -1 2 F dyz 2.353 0 -2 -2 42 + 5443 363 1 Au 13 5 2 0 2 F dz2 2.353 0 -2 -2 43 + 5444 363 1 Au 14 5 2 1 2 F dxz 2.353 0 -2 -2 44 + 5445 363 1 Au 15 5 2 2 2 F dx2-y2 2.353 0 -2 -2 45 + 5446 364 1 Au 1 6 0 0 1 F s 6.557 0 -2 -2 46 + 5447 364 1 Au 2 6 0 0 2 F s 4.181 0 -2 -2 47 + 5448 364 1 Au 3 6 1 -1 1 F py 6.893 0 -2 -2 48 + 5449 364 1 Au 4 6 1 0 1 F pz 6.893 0 -2 -2 49 + 5450 364 1 Au 5 6 1 1 1 F px 6.893 0 -2 -2 50 + 5451 364 1 Au 6 5 2 -2 1 F dxy 6.237 0 -2 -2 51 + 5452 364 1 Au 7 5 2 -1 1 F dyz 6.237 0 -2 -2 52 + 5453 364 1 Au 8 5 2 0 1 F dz2 6.237 0 -2 -2 53 + 5454 364 1 Au 9 5 2 1 1 F dxz 6.237 0 -2 -2 54 + 5455 364 1 Au 10 5 2 2 1 F dx2-y2 6.237 0 -2 -2 55 + 5456 364 1 Au 11 5 2 -2 2 F dxy 2.353 0 -2 -2 56 + 5457 364 1 Au 12 5 2 -1 2 F dyz 2.353 0 -2 -2 57 + 5458 364 1 Au 13 5 2 0 2 F dz2 2.353 0 -2 -2 58 + 5459 364 1 Au 14 5 2 1 2 F dxz 2.353 0 -2 -2 59 + 5460 364 1 Au 15 5 2 2 2 F dx2-y2 2.353 0 -2 -2 60 + 5461 365 1 Au 1 6 0 0 1 F s 6.557 1 -2 -2 1 + 5462 365 1 Au 2 6 0 0 2 F s 4.181 1 -2 -2 2 + 5463 365 1 Au 3 6 1 -1 1 F py 6.893 1 -2 -2 3 + 5464 365 1 Au 4 6 1 0 1 F pz 6.893 1 -2 -2 4 + 5465 365 1 Au 5 6 1 1 1 F px 6.893 1 -2 -2 5 + 5466 365 1 Au 6 5 2 -2 1 F dxy 6.237 1 -2 -2 6 + 5467 365 1 Au 7 5 2 -1 1 F dyz 6.237 1 -2 -2 7 + 5468 365 1 Au 8 5 2 0 1 F dz2 6.237 1 -2 -2 8 + 5469 365 1 Au 9 5 2 1 1 F dxz 6.237 1 -2 -2 9 + 5470 365 1 Au 10 5 2 2 1 F dx2-y2 6.237 1 -2 -2 10 + 5471 365 1 Au 11 5 2 -2 2 F dxy 2.353 1 -2 -2 11 + 5472 365 1 Au 12 5 2 -1 2 F dyz 2.353 1 -2 -2 12 + 5473 365 1 Au 13 5 2 0 2 F dz2 2.353 1 -2 -2 13 + 5474 365 1 Au 14 5 2 1 2 F dxz 2.353 1 -2 -2 14 + 5475 365 1 Au 15 5 2 2 2 F dx2-y2 2.353 1 -2 -2 15 + 5476 366 1 Au 1 6 0 0 1 F s 6.557 1 -2 -2 16 + 5477 366 1 Au 2 6 0 0 2 F s 4.181 1 -2 -2 17 + 5478 366 1 Au 3 6 1 -1 1 F py 6.893 1 -2 -2 18 + 5479 366 1 Au 4 6 1 0 1 F pz 6.893 1 -2 -2 19 + 5480 366 1 Au 5 6 1 1 1 F px 6.893 1 -2 -2 20 + 5481 366 1 Au 6 5 2 -2 1 F dxy 6.237 1 -2 -2 21 + 5482 366 1 Au 7 5 2 -1 1 F dyz 6.237 1 -2 -2 22 + 5483 366 1 Au 8 5 2 0 1 F dz2 6.237 1 -2 -2 23 + 5484 366 1 Au 9 5 2 1 1 F dxz 6.237 1 -2 -2 24 + 5485 366 1 Au 10 5 2 2 1 F dx2-y2 6.237 1 -2 -2 25 + 5486 366 1 Au 11 5 2 -2 2 F dxy 2.353 1 -2 -2 26 + 5487 366 1 Au 12 5 2 -1 2 F dyz 2.353 1 -2 -2 27 + 5488 366 1 Au 13 5 2 0 2 F dz2 2.353 1 -2 -2 28 + 5489 366 1 Au 14 5 2 1 2 F dxz 2.353 1 -2 -2 29 + 5490 366 1 Au 15 5 2 2 2 F dx2-y2 2.353 1 -2 -2 30 + 5491 367 1 Au 1 6 0 0 1 F s 6.557 1 -2 -2 31 + 5492 367 1 Au 2 6 0 0 2 F s 4.181 1 -2 -2 32 + 5493 367 1 Au 3 6 1 -1 1 F py 6.893 1 -2 -2 33 + 5494 367 1 Au 4 6 1 0 1 F pz 6.893 1 -2 -2 34 + 5495 367 1 Au 5 6 1 1 1 F px 6.893 1 -2 -2 35 + 5496 367 1 Au 6 5 2 -2 1 F dxy 6.237 1 -2 -2 36 + 5497 367 1 Au 7 5 2 -1 1 F dyz 6.237 1 -2 -2 37 + 5498 367 1 Au 8 5 2 0 1 F dz2 6.237 1 -2 -2 38 + 5499 367 1 Au 9 5 2 1 1 F dxz 6.237 1 -2 -2 39 + 5500 367 1 Au 10 5 2 2 1 F dx2-y2 6.237 1 -2 -2 40 + 5501 367 1 Au 11 5 2 -2 2 F dxy 2.353 1 -2 -2 41 + 5502 367 1 Au 12 5 2 -1 2 F dyz 2.353 1 -2 -2 42 + 5503 367 1 Au 13 5 2 0 2 F dz2 2.353 1 -2 -2 43 + 5504 367 1 Au 14 5 2 1 2 F dxz 2.353 1 -2 -2 44 + 5505 367 1 Au 15 5 2 2 2 F dx2-y2 2.353 1 -2 -2 45 + 5506 368 1 Au 1 6 0 0 1 F s 6.557 1 -2 -2 46 + 5507 368 1 Au 2 6 0 0 2 F s 4.181 1 -2 -2 47 + 5508 368 1 Au 3 6 1 -1 1 F py 6.893 1 -2 -2 48 + 5509 368 1 Au 4 6 1 0 1 F pz 6.893 1 -2 -2 49 + 5510 368 1 Au 5 6 1 1 1 F px 6.893 1 -2 -2 50 + 5511 368 1 Au 6 5 2 -2 1 F dxy 6.237 1 -2 -2 51 + 5512 368 1 Au 7 5 2 -1 1 F dyz 6.237 1 -2 -2 52 + 5513 368 1 Au 8 5 2 0 1 F dz2 6.237 1 -2 -2 53 + 5514 368 1 Au 9 5 2 1 1 F dxz 6.237 1 -2 -2 54 + 5515 368 1 Au 10 5 2 2 1 F dx2-y2 6.237 1 -2 -2 55 + 5516 368 1 Au 11 5 2 -2 2 F dxy 2.353 1 -2 -2 56 + 5517 368 1 Au 12 5 2 -1 2 F dyz 2.353 1 -2 -2 57 + 5518 368 1 Au 13 5 2 0 2 F dz2 2.353 1 -2 -2 58 + 5519 368 1 Au 14 5 2 1 2 F dxz 2.353 1 -2 -2 59 + 5520 368 1 Au 15 5 2 2 2 F dx2-y2 2.353 1 -2 -2 60 + 5521 369 1 Au 1 6 0 0 1 F s 6.557 2 -2 -2 1 + 5522 369 1 Au 2 6 0 0 2 F s 4.181 2 -2 -2 2 + 5523 369 1 Au 3 6 1 -1 1 F py 6.893 2 -2 -2 3 + 5524 369 1 Au 4 6 1 0 1 F pz 6.893 2 -2 -2 4 + 5525 369 1 Au 5 6 1 1 1 F px 6.893 2 -2 -2 5 + 5526 369 1 Au 6 5 2 -2 1 F dxy 6.237 2 -2 -2 6 + 5527 369 1 Au 7 5 2 -1 1 F dyz 6.237 2 -2 -2 7 + 5528 369 1 Au 8 5 2 0 1 F dz2 6.237 2 -2 -2 8 + 5529 369 1 Au 9 5 2 1 1 F dxz 6.237 2 -2 -2 9 + 5530 369 1 Au 10 5 2 2 1 F dx2-y2 6.237 2 -2 -2 10 + 5531 369 1 Au 11 5 2 -2 2 F dxy 2.353 2 -2 -2 11 + 5532 369 1 Au 12 5 2 -1 2 F dyz 2.353 2 -2 -2 12 + 5533 369 1 Au 13 5 2 0 2 F dz2 2.353 2 -2 -2 13 + 5534 369 1 Au 14 5 2 1 2 F dxz 2.353 2 -2 -2 14 + 5535 369 1 Au 15 5 2 2 2 F dx2-y2 2.353 2 -2 -2 15 + 5536 370 1 Au 1 6 0 0 1 F s 6.557 2 -2 -2 16 + 5537 370 1 Au 2 6 0 0 2 F s 4.181 2 -2 -2 17 + 5538 370 1 Au 3 6 1 -1 1 F py 6.893 2 -2 -2 18 + 5539 370 1 Au 4 6 1 0 1 F pz 6.893 2 -2 -2 19 + 5540 370 1 Au 5 6 1 1 1 F px 6.893 2 -2 -2 20 + 5541 370 1 Au 6 5 2 -2 1 F dxy 6.237 2 -2 -2 21 + 5542 370 1 Au 7 5 2 -1 1 F dyz 6.237 2 -2 -2 22 + 5543 370 1 Au 8 5 2 0 1 F dz2 6.237 2 -2 -2 23 + 5544 370 1 Au 9 5 2 1 1 F dxz 6.237 2 -2 -2 24 + 5545 370 1 Au 10 5 2 2 1 F dx2-y2 6.237 2 -2 -2 25 + 5546 370 1 Au 11 5 2 -2 2 F dxy 2.353 2 -2 -2 26 + 5547 370 1 Au 12 5 2 -1 2 F dyz 2.353 2 -2 -2 27 + 5548 370 1 Au 13 5 2 0 2 F dz2 2.353 2 -2 -2 28 + 5549 370 1 Au 14 5 2 1 2 F dxz 2.353 2 -2 -2 29 + 5550 370 1 Au 15 5 2 2 2 F dx2-y2 2.353 2 -2 -2 30 + 5551 371 1 Au 1 6 0 0 1 F s 6.557 2 -2 -2 31 + 5552 371 1 Au 2 6 0 0 2 F s 4.181 2 -2 -2 32 + 5553 371 1 Au 3 6 1 -1 1 F py 6.893 2 -2 -2 33 + 5554 371 1 Au 4 6 1 0 1 F pz 6.893 2 -2 -2 34 + 5555 371 1 Au 5 6 1 1 1 F px 6.893 2 -2 -2 35 + 5556 371 1 Au 6 5 2 -2 1 F dxy 6.237 2 -2 -2 36 + 5557 371 1 Au 7 5 2 -1 1 F dyz 6.237 2 -2 -2 37 + 5558 371 1 Au 8 5 2 0 1 F dz2 6.237 2 -2 -2 38 + 5559 371 1 Au 9 5 2 1 1 F dxz 6.237 2 -2 -2 39 + 5560 371 1 Au 10 5 2 2 1 F dx2-y2 6.237 2 -2 -2 40 + 5561 371 1 Au 11 5 2 -2 2 F dxy 2.353 2 -2 -2 41 + 5562 371 1 Au 12 5 2 -1 2 F dyz 2.353 2 -2 -2 42 + 5563 371 1 Au 13 5 2 0 2 F dz2 2.353 2 -2 -2 43 + 5564 371 1 Au 14 5 2 1 2 F dxz 2.353 2 -2 -2 44 + 5565 371 1 Au 15 5 2 2 2 F dx2-y2 2.353 2 -2 -2 45 + 5566 372 1 Au 1 6 0 0 1 F s 6.557 2 -2 -2 46 + 5567 372 1 Au 2 6 0 0 2 F s 4.181 2 -2 -2 47 + 5568 372 1 Au 3 6 1 -1 1 F py 6.893 2 -2 -2 48 + 5569 372 1 Au 4 6 1 0 1 F pz 6.893 2 -2 -2 49 + 5570 372 1 Au 5 6 1 1 1 F px 6.893 2 -2 -2 50 + 5571 372 1 Au 6 5 2 -2 1 F dxy 6.237 2 -2 -2 51 + 5572 372 1 Au 7 5 2 -1 1 F dyz 6.237 2 -2 -2 52 + 5573 372 1 Au 8 5 2 0 1 F dz2 6.237 2 -2 -2 53 + 5574 372 1 Au 9 5 2 1 1 F dxz 6.237 2 -2 -2 54 + 5575 372 1 Au 10 5 2 2 1 F dx2-y2 6.237 2 -2 -2 55 + 5576 372 1 Au 11 5 2 -2 2 F dxy 2.353 2 -2 -2 56 + 5577 372 1 Au 12 5 2 -1 2 F dyz 2.353 2 -2 -2 57 + 5578 372 1 Au 13 5 2 0 2 F dz2 2.353 2 -2 -2 58 + 5579 372 1 Au 14 5 2 1 2 F dxz 2.353 2 -2 -2 59 + 5580 372 1 Au 15 5 2 2 2 F dx2-y2 2.353 2 -2 -2 60 + 5581 373 1 Au 1 6 0 0 1 F s 6.557 -2 -2 -2 1 + 5582 373 1 Au 2 6 0 0 2 F s 4.181 -2 -2 -2 2 + 5583 373 1 Au 3 6 1 -1 1 F py 6.893 -2 -2 -2 3 + 5584 373 1 Au 4 6 1 0 1 F pz 6.893 -2 -2 -2 4 + 5585 373 1 Au 5 6 1 1 1 F px 6.893 -2 -2 -2 5 + 5586 373 1 Au 6 5 2 -2 1 F dxy 6.237 -2 -2 -2 6 + 5587 373 1 Au 7 5 2 -1 1 F dyz 6.237 -2 -2 -2 7 + 5588 373 1 Au 8 5 2 0 1 F dz2 6.237 -2 -2 -2 8 + 5589 373 1 Au 9 5 2 1 1 F dxz 6.237 -2 -2 -2 9 + 5590 373 1 Au 10 5 2 2 1 F dx2-y2 6.237 -2 -2 -2 10 + 5591 373 1 Au 11 5 2 -2 2 F dxy 2.353 -2 -2 -2 11 + 5592 373 1 Au 12 5 2 -1 2 F dyz 2.353 -2 -2 -2 12 + 5593 373 1 Au 13 5 2 0 2 F dz2 2.353 -2 -2 -2 13 + 5594 373 1 Au 14 5 2 1 2 F dxz 2.353 -2 -2 -2 14 + 5595 373 1 Au 15 5 2 2 2 F dx2-y2 2.353 -2 -2 -2 15 + 5596 374 1 Au 1 6 0 0 1 F s 6.557 -2 -2 -2 16 + 5597 374 1 Au 2 6 0 0 2 F s 4.181 -2 -2 -2 17 + 5598 374 1 Au 3 6 1 -1 1 F py 6.893 -2 -2 -2 18 + 5599 374 1 Au 4 6 1 0 1 F pz 6.893 -2 -2 -2 19 + 5600 374 1 Au 5 6 1 1 1 F px 6.893 -2 -2 -2 20 + 5601 374 1 Au 6 5 2 -2 1 F dxy 6.237 -2 -2 -2 21 + 5602 374 1 Au 7 5 2 -1 1 F dyz 6.237 -2 -2 -2 22 + 5603 374 1 Au 8 5 2 0 1 F dz2 6.237 -2 -2 -2 23 + 5604 374 1 Au 9 5 2 1 1 F dxz 6.237 -2 -2 -2 24 + 5605 374 1 Au 10 5 2 2 1 F dx2-y2 6.237 -2 -2 -2 25 + 5606 374 1 Au 11 5 2 -2 2 F dxy 2.353 -2 -2 -2 26 + 5607 374 1 Au 12 5 2 -1 2 F dyz 2.353 -2 -2 -2 27 + 5608 374 1 Au 13 5 2 0 2 F dz2 2.353 -2 -2 -2 28 + 5609 374 1 Au 14 5 2 1 2 F dxz 2.353 -2 -2 -2 29 + 5610 374 1 Au 15 5 2 2 2 F dx2-y2 2.353 -2 -2 -2 30 + 5611 375 1 Au 1 6 0 0 1 F s 6.557 -2 -2 -2 31 + 5612 375 1 Au 2 6 0 0 2 F s 4.181 -2 -2 -2 32 + 5613 375 1 Au 3 6 1 -1 1 F py 6.893 -2 -2 -2 33 + 5614 375 1 Au 4 6 1 0 1 F pz 6.893 -2 -2 -2 34 + 5615 375 1 Au 5 6 1 1 1 F px 6.893 -2 -2 -2 35 + 5616 375 1 Au 6 5 2 -2 1 F dxy 6.237 -2 -2 -2 36 + 5617 375 1 Au 7 5 2 -1 1 F dyz 6.237 -2 -2 -2 37 + 5618 375 1 Au 8 5 2 0 1 F dz2 6.237 -2 -2 -2 38 + 5619 375 1 Au 9 5 2 1 1 F dxz 6.237 -2 -2 -2 39 + 5620 375 1 Au 10 5 2 2 1 F dx2-y2 6.237 -2 -2 -2 40 + 5621 375 1 Au 11 5 2 -2 2 F dxy 2.353 -2 -2 -2 41 + 5622 375 1 Au 12 5 2 -1 2 F dyz 2.353 -2 -2 -2 42 + 5623 375 1 Au 13 5 2 0 2 F dz2 2.353 -2 -2 -2 43 + 5624 375 1 Au 14 5 2 1 2 F dxz 2.353 -2 -2 -2 44 + 5625 375 1 Au 15 5 2 2 2 F dx2-y2 2.353 -2 -2 -2 45 + 5626 376 1 Au 1 6 0 0 1 F s 6.557 -2 -2 -2 46 + 5627 376 1 Au 2 6 0 0 2 F s 4.181 -2 -2 -2 47 + 5628 376 1 Au 3 6 1 -1 1 F py 6.893 -2 -2 -2 48 + 5629 376 1 Au 4 6 1 0 1 F pz 6.893 -2 -2 -2 49 + 5630 376 1 Au 5 6 1 1 1 F px 6.893 -2 -2 -2 50 + 5631 376 1 Au 6 5 2 -2 1 F dxy 6.237 -2 -2 -2 51 + 5632 376 1 Au 7 5 2 -1 1 F dyz 6.237 -2 -2 -2 52 + 5633 376 1 Au 8 5 2 0 1 F dz2 6.237 -2 -2 -2 53 + 5634 376 1 Au 9 5 2 1 1 F dxz 6.237 -2 -2 -2 54 + 5635 376 1 Au 10 5 2 2 1 F dx2-y2 6.237 -2 -2 -2 55 + 5636 376 1 Au 11 5 2 -2 2 F dxy 2.353 -2 -2 -2 56 + 5637 376 1 Au 12 5 2 -1 2 F dyz 2.353 -2 -2 -2 57 + 5638 376 1 Au 13 5 2 0 2 F dz2 2.353 -2 -2 -2 58 + 5639 376 1 Au 14 5 2 1 2 F dxz 2.353 -2 -2 -2 59 + 5640 376 1 Au 15 5 2 2 2 F dx2-y2 2.353 -2 -2 -2 60 + 5641 377 1 Au 1 6 0 0 1 F s 6.557 -1 -2 -2 1 + 5642 377 1 Au 2 6 0 0 2 F s 4.181 -1 -2 -2 2 + 5643 377 1 Au 3 6 1 -1 1 F py 6.893 -1 -2 -2 3 + 5644 377 1 Au 4 6 1 0 1 F pz 6.893 -1 -2 -2 4 + 5645 377 1 Au 5 6 1 1 1 F px 6.893 -1 -2 -2 5 + 5646 377 1 Au 6 5 2 -2 1 F dxy 6.237 -1 -2 -2 6 + 5647 377 1 Au 7 5 2 -1 1 F dyz 6.237 -1 -2 -2 7 + 5648 377 1 Au 8 5 2 0 1 F dz2 6.237 -1 -2 -2 8 + 5649 377 1 Au 9 5 2 1 1 F dxz 6.237 -1 -2 -2 9 + 5650 377 1 Au 10 5 2 2 1 F dx2-y2 6.237 -1 -2 -2 10 + 5651 377 1 Au 11 5 2 -2 2 F dxy 2.353 -1 -2 -2 11 + 5652 377 1 Au 12 5 2 -1 2 F dyz 2.353 -1 -2 -2 12 + 5653 377 1 Au 13 5 2 0 2 F dz2 2.353 -1 -2 -2 13 + 5654 377 1 Au 14 5 2 1 2 F dxz 2.353 -1 -2 -2 14 + 5655 377 1 Au 15 5 2 2 2 F dx2-y2 2.353 -1 -2 -2 15 + 5656 378 1 Au 1 6 0 0 1 F s 6.557 -1 -2 -2 16 + 5657 378 1 Au 2 6 0 0 2 F s 4.181 -1 -2 -2 17 + 5658 378 1 Au 3 6 1 -1 1 F py 6.893 -1 -2 -2 18 + 5659 378 1 Au 4 6 1 0 1 F pz 6.893 -1 -2 -2 19 + 5660 378 1 Au 5 6 1 1 1 F px 6.893 -1 -2 -2 20 + 5661 378 1 Au 6 5 2 -2 1 F dxy 6.237 -1 -2 -2 21 + 5662 378 1 Au 7 5 2 -1 1 F dyz 6.237 -1 -2 -2 22 + 5663 378 1 Au 8 5 2 0 1 F dz2 6.237 -1 -2 -2 23 + 5664 378 1 Au 9 5 2 1 1 F dxz 6.237 -1 -2 -2 24 + 5665 378 1 Au 10 5 2 2 1 F dx2-y2 6.237 -1 -2 -2 25 + 5666 378 1 Au 11 5 2 -2 2 F dxy 2.353 -1 -2 -2 26 + 5667 378 1 Au 12 5 2 -1 2 F dyz 2.353 -1 -2 -2 27 + 5668 378 1 Au 13 5 2 0 2 F dz2 2.353 -1 -2 -2 28 + 5669 378 1 Au 14 5 2 1 2 F dxz 2.353 -1 -2 -2 29 + 5670 378 1 Au 15 5 2 2 2 F dx2-y2 2.353 -1 -2 -2 30 + 5671 379 1 Au 1 6 0 0 1 F s 6.557 -1 -2 -2 31 + 5672 379 1 Au 2 6 0 0 2 F s 4.181 -1 -2 -2 32 + 5673 379 1 Au 3 6 1 -1 1 F py 6.893 -1 -2 -2 33 + 5674 379 1 Au 4 6 1 0 1 F pz 6.893 -1 -2 -2 34 + 5675 379 1 Au 5 6 1 1 1 F px 6.893 -1 -2 -2 35 + 5676 379 1 Au 6 5 2 -2 1 F dxy 6.237 -1 -2 -2 36 + 5677 379 1 Au 7 5 2 -1 1 F dyz 6.237 -1 -2 -2 37 + 5678 379 1 Au 8 5 2 0 1 F dz2 6.237 -1 -2 -2 38 + 5679 379 1 Au 9 5 2 1 1 F dxz 6.237 -1 -2 -2 39 + 5680 379 1 Au 10 5 2 2 1 F dx2-y2 6.237 -1 -2 -2 40 + 5681 379 1 Au 11 5 2 -2 2 F dxy 2.353 -1 -2 -2 41 + 5682 379 1 Au 12 5 2 -1 2 F dyz 2.353 -1 -2 -2 42 + 5683 379 1 Au 13 5 2 0 2 F dz2 2.353 -1 -2 -2 43 + 5684 379 1 Au 14 5 2 1 2 F dxz 2.353 -1 -2 -2 44 + 5685 379 1 Au 15 5 2 2 2 F dx2-y2 2.353 -1 -2 -2 45 + 5686 380 1 Au 1 6 0 0 1 F s 6.557 -1 -2 -2 46 + 5687 380 1 Au 2 6 0 0 2 F s 4.181 -1 -2 -2 47 + 5688 380 1 Au 3 6 1 -1 1 F py 6.893 -1 -2 -2 48 + 5689 380 1 Au 4 6 1 0 1 F pz 6.893 -1 -2 -2 49 + 5690 380 1 Au 5 6 1 1 1 F px 6.893 -1 -2 -2 50 + 5691 380 1 Au 6 5 2 -2 1 F dxy 6.237 -1 -2 -2 51 + 5692 380 1 Au 7 5 2 -1 1 F dyz 6.237 -1 -2 -2 52 + 5693 380 1 Au 8 5 2 0 1 F dz2 6.237 -1 -2 -2 53 + 5694 380 1 Au 9 5 2 1 1 F dxz 6.237 -1 -2 -2 54 + 5695 380 1 Au 10 5 2 2 1 F dx2-y2 6.237 -1 -2 -2 55 + 5696 380 1 Au 11 5 2 -2 2 F dxy 2.353 -1 -2 -2 56 + 5697 380 1 Au 12 5 2 -1 2 F dyz 2.353 -1 -2 -2 57 + 5698 380 1 Au 13 5 2 0 2 F dz2 2.353 -1 -2 -2 58 + 5699 380 1 Au 14 5 2 1 2 F dxz 2.353 -1 -2 -2 59 + 5700 380 1 Au 15 5 2 2 2 F dx2-y2 2.353 -1 -2 -2 60 + 5701 381 1 Au 1 6 0 0 1 F s 6.557 0 -1 -2 1 + 5702 381 1 Au 2 6 0 0 2 F s 4.181 0 -1 -2 2 + 5703 381 1 Au 3 6 1 -1 1 F py 6.893 0 -1 -2 3 + 5704 381 1 Au 4 6 1 0 1 F pz 6.893 0 -1 -2 4 + 5705 381 1 Au 5 6 1 1 1 F px 6.893 0 -1 -2 5 + 5706 381 1 Au 6 5 2 -2 1 F dxy 6.237 0 -1 -2 6 + 5707 381 1 Au 7 5 2 -1 1 F dyz 6.237 0 -1 -2 7 + 5708 381 1 Au 8 5 2 0 1 F dz2 6.237 0 -1 -2 8 + 5709 381 1 Au 9 5 2 1 1 F dxz 6.237 0 -1 -2 9 + 5710 381 1 Au 10 5 2 2 1 F dx2-y2 6.237 0 -1 -2 10 + 5711 381 1 Au 11 5 2 -2 2 F dxy 2.353 0 -1 -2 11 + 5712 381 1 Au 12 5 2 -1 2 F dyz 2.353 0 -1 -2 12 + 5713 381 1 Au 13 5 2 0 2 F dz2 2.353 0 -1 -2 13 + 5714 381 1 Au 14 5 2 1 2 F dxz 2.353 0 -1 -2 14 + 5715 381 1 Au 15 5 2 2 2 F dx2-y2 2.353 0 -1 -2 15 + 5716 382 1 Au 1 6 0 0 1 F s 6.557 0 -1 -2 16 + 5717 382 1 Au 2 6 0 0 2 F s 4.181 0 -1 -2 17 + 5718 382 1 Au 3 6 1 -1 1 F py 6.893 0 -1 -2 18 + 5719 382 1 Au 4 6 1 0 1 F pz 6.893 0 -1 -2 19 + 5720 382 1 Au 5 6 1 1 1 F px 6.893 0 -1 -2 20 + 5721 382 1 Au 6 5 2 -2 1 F dxy 6.237 0 -1 -2 21 + 5722 382 1 Au 7 5 2 -1 1 F dyz 6.237 0 -1 -2 22 + 5723 382 1 Au 8 5 2 0 1 F dz2 6.237 0 -1 -2 23 + 5724 382 1 Au 9 5 2 1 1 F dxz 6.237 0 -1 -2 24 + 5725 382 1 Au 10 5 2 2 1 F dx2-y2 6.237 0 -1 -2 25 + 5726 382 1 Au 11 5 2 -2 2 F dxy 2.353 0 -1 -2 26 + 5727 382 1 Au 12 5 2 -1 2 F dyz 2.353 0 -1 -2 27 + 5728 382 1 Au 13 5 2 0 2 F dz2 2.353 0 -1 -2 28 + 5729 382 1 Au 14 5 2 1 2 F dxz 2.353 0 -1 -2 29 + 5730 382 1 Au 15 5 2 2 2 F dx2-y2 2.353 0 -1 -2 30 + 5731 383 1 Au 1 6 0 0 1 F s 6.557 0 -1 -2 31 + 5732 383 1 Au 2 6 0 0 2 F s 4.181 0 -1 -2 32 + 5733 383 1 Au 3 6 1 -1 1 F py 6.893 0 -1 -2 33 + 5734 383 1 Au 4 6 1 0 1 F pz 6.893 0 -1 -2 34 + 5735 383 1 Au 5 6 1 1 1 F px 6.893 0 -1 -2 35 + 5736 383 1 Au 6 5 2 -2 1 F dxy 6.237 0 -1 -2 36 + 5737 383 1 Au 7 5 2 -1 1 F dyz 6.237 0 -1 -2 37 + 5738 383 1 Au 8 5 2 0 1 F dz2 6.237 0 -1 -2 38 + 5739 383 1 Au 9 5 2 1 1 F dxz 6.237 0 -1 -2 39 + 5740 383 1 Au 10 5 2 2 1 F dx2-y2 6.237 0 -1 -2 40 + 5741 383 1 Au 11 5 2 -2 2 F dxy 2.353 0 -1 -2 41 + 5742 383 1 Au 12 5 2 -1 2 F dyz 2.353 0 -1 -2 42 + 5743 383 1 Au 13 5 2 0 2 F dz2 2.353 0 -1 -2 43 + 5744 383 1 Au 14 5 2 1 2 F dxz 2.353 0 -1 -2 44 + 5745 383 1 Au 15 5 2 2 2 F dx2-y2 2.353 0 -1 -2 45 + 5746 384 1 Au 1 6 0 0 1 F s 6.557 0 -1 -2 46 + 5747 384 1 Au 2 6 0 0 2 F s 4.181 0 -1 -2 47 + 5748 384 1 Au 3 6 1 -1 1 F py 6.893 0 -1 -2 48 + 5749 384 1 Au 4 6 1 0 1 F pz 6.893 0 -1 -2 49 + 5750 384 1 Au 5 6 1 1 1 F px 6.893 0 -1 -2 50 + 5751 384 1 Au 6 5 2 -2 1 F dxy 6.237 0 -1 -2 51 + 5752 384 1 Au 7 5 2 -1 1 F dyz 6.237 0 -1 -2 52 + 5753 384 1 Au 8 5 2 0 1 F dz2 6.237 0 -1 -2 53 + 5754 384 1 Au 9 5 2 1 1 F dxz 6.237 0 -1 -2 54 + 5755 384 1 Au 10 5 2 2 1 F dx2-y2 6.237 0 -1 -2 55 + 5756 384 1 Au 11 5 2 -2 2 F dxy 2.353 0 -1 -2 56 + 5757 384 1 Au 12 5 2 -1 2 F dyz 2.353 0 -1 -2 57 + 5758 384 1 Au 13 5 2 0 2 F dz2 2.353 0 -1 -2 58 + 5759 384 1 Au 14 5 2 1 2 F dxz 2.353 0 -1 -2 59 + 5760 384 1 Au 15 5 2 2 2 F dx2-y2 2.353 0 -1 -2 60 + 5761 385 1 Au 1 6 0 0 1 F s 6.557 1 -1 -2 1 + 5762 385 1 Au 2 6 0 0 2 F s 4.181 1 -1 -2 2 + 5763 385 1 Au 3 6 1 -1 1 F py 6.893 1 -1 -2 3 + 5764 385 1 Au 4 6 1 0 1 F pz 6.893 1 -1 -2 4 + 5765 385 1 Au 5 6 1 1 1 F px 6.893 1 -1 -2 5 + 5766 385 1 Au 6 5 2 -2 1 F dxy 6.237 1 -1 -2 6 + 5767 385 1 Au 7 5 2 -1 1 F dyz 6.237 1 -1 -2 7 + 5768 385 1 Au 8 5 2 0 1 F dz2 6.237 1 -1 -2 8 + 5769 385 1 Au 9 5 2 1 1 F dxz 6.237 1 -1 -2 9 + 5770 385 1 Au 10 5 2 2 1 F dx2-y2 6.237 1 -1 -2 10 + 5771 385 1 Au 11 5 2 -2 2 F dxy 2.353 1 -1 -2 11 + 5772 385 1 Au 12 5 2 -1 2 F dyz 2.353 1 -1 -2 12 + 5773 385 1 Au 13 5 2 0 2 F dz2 2.353 1 -1 -2 13 + 5774 385 1 Au 14 5 2 1 2 F dxz 2.353 1 -1 -2 14 + 5775 385 1 Au 15 5 2 2 2 F dx2-y2 2.353 1 -1 -2 15 + 5776 386 1 Au 1 6 0 0 1 F s 6.557 1 -1 -2 16 + 5777 386 1 Au 2 6 0 0 2 F s 4.181 1 -1 -2 17 + 5778 386 1 Au 3 6 1 -1 1 F py 6.893 1 -1 -2 18 + 5779 386 1 Au 4 6 1 0 1 F pz 6.893 1 -1 -2 19 + 5780 386 1 Au 5 6 1 1 1 F px 6.893 1 -1 -2 20 + 5781 386 1 Au 6 5 2 -2 1 F dxy 6.237 1 -1 -2 21 + 5782 386 1 Au 7 5 2 -1 1 F dyz 6.237 1 -1 -2 22 + 5783 386 1 Au 8 5 2 0 1 F dz2 6.237 1 -1 -2 23 + 5784 386 1 Au 9 5 2 1 1 F dxz 6.237 1 -1 -2 24 + 5785 386 1 Au 10 5 2 2 1 F dx2-y2 6.237 1 -1 -2 25 + 5786 386 1 Au 11 5 2 -2 2 F dxy 2.353 1 -1 -2 26 + 5787 386 1 Au 12 5 2 -1 2 F dyz 2.353 1 -1 -2 27 + 5788 386 1 Au 13 5 2 0 2 F dz2 2.353 1 -1 -2 28 + 5789 386 1 Au 14 5 2 1 2 F dxz 2.353 1 -1 -2 29 + 5790 386 1 Au 15 5 2 2 2 F dx2-y2 2.353 1 -1 -2 30 + 5791 387 1 Au 1 6 0 0 1 F s 6.557 1 -1 -2 31 + 5792 387 1 Au 2 6 0 0 2 F s 4.181 1 -1 -2 32 + 5793 387 1 Au 3 6 1 -1 1 F py 6.893 1 -1 -2 33 + 5794 387 1 Au 4 6 1 0 1 F pz 6.893 1 -1 -2 34 + 5795 387 1 Au 5 6 1 1 1 F px 6.893 1 -1 -2 35 + 5796 387 1 Au 6 5 2 -2 1 F dxy 6.237 1 -1 -2 36 + 5797 387 1 Au 7 5 2 -1 1 F dyz 6.237 1 -1 -2 37 + 5798 387 1 Au 8 5 2 0 1 F dz2 6.237 1 -1 -2 38 + 5799 387 1 Au 9 5 2 1 1 F dxz 6.237 1 -1 -2 39 + 5800 387 1 Au 10 5 2 2 1 F dx2-y2 6.237 1 -1 -2 40 + 5801 387 1 Au 11 5 2 -2 2 F dxy 2.353 1 -1 -2 41 + 5802 387 1 Au 12 5 2 -1 2 F dyz 2.353 1 -1 -2 42 + 5803 387 1 Au 13 5 2 0 2 F dz2 2.353 1 -1 -2 43 + 5804 387 1 Au 14 5 2 1 2 F dxz 2.353 1 -1 -2 44 + 5805 387 1 Au 15 5 2 2 2 F dx2-y2 2.353 1 -1 -2 45 + 5806 388 1 Au 1 6 0 0 1 F s 6.557 1 -1 -2 46 + 5807 388 1 Au 2 6 0 0 2 F s 4.181 1 -1 -2 47 + 5808 388 1 Au 3 6 1 -1 1 F py 6.893 1 -1 -2 48 + 5809 388 1 Au 4 6 1 0 1 F pz 6.893 1 -1 -2 49 + 5810 388 1 Au 5 6 1 1 1 F px 6.893 1 -1 -2 50 + 5811 388 1 Au 6 5 2 -2 1 F dxy 6.237 1 -1 -2 51 + 5812 388 1 Au 7 5 2 -1 1 F dyz 6.237 1 -1 -2 52 + 5813 388 1 Au 8 5 2 0 1 F dz2 6.237 1 -1 -2 53 + 5814 388 1 Au 9 5 2 1 1 F dxz 6.237 1 -1 -2 54 + 5815 388 1 Au 10 5 2 2 1 F dx2-y2 6.237 1 -1 -2 55 + 5816 388 1 Au 11 5 2 -2 2 F dxy 2.353 1 -1 -2 56 + 5817 388 1 Au 12 5 2 -1 2 F dyz 2.353 1 -1 -2 57 + 5818 388 1 Au 13 5 2 0 2 F dz2 2.353 1 -1 -2 58 + 5819 388 1 Au 14 5 2 1 2 F dxz 2.353 1 -1 -2 59 + 5820 388 1 Au 15 5 2 2 2 F dx2-y2 2.353 1 -1 -2 60 + 5821 389 1 Au 1 6 0 0 1 F s 6.557 2 -1 -2 1 + 5822 389 1 Au 2 6 0 0 2 F s 4.181 2 -1 -2 2 + 5823 389 1 Au 3 6 1 -1 1 F py 6.893 2 -1 -2 3 + 5824 389 1 Au 4 6 1 0 1 F pz 6.893 2 -1 -2 4 + 5825 389 1 Au 5 6 1 1 1 F px 6.893 2 -1 -2 5 + 5826 389 1 Au 6 5 2 -2 1 F dxy 6.237 2 -1 -2 6 + 5827 389 1 Au 7 5 2 -1 1 F dyz 6.237 2 -1 -2 7 + 5828 389 1 Au 8 5 2 0 1 F dz2 6.237 2 -1 -2 8 + 5829 389 1 Au 9 5 2 1 1 F dxz 6.237 2 -1 -2 9 + 5830 389 1 Au 10 5 2 2 1 F dx2-y2 6.237 2 -1 -2 10 + 5831 389 1 Au 11 5 2 -2 2 F dxy 2.353 2 -1 -2 11 + 5832 389 1 Au 12 5 2 -1 2 F dyz 2.353 2 -1 -2 12 + 5833 389 1 Au 13 5 2 0 2 F dz2 2.353 2 -1 -2 13 + 5834 389 1 Au 14 5 2 1 2 F dxz 2.353 2 -1 -2 14 + 5835 389 1 Au 15 5 2 2 2 F dx2-y2 2.353 2 -1 -2 15 + 5836 390 1 Au 1 6 0 0 1 F s 6.557 2 -1 -2 16 + 5837 390 1 Au 2 6 0 0 2 F s 4.181 2 -1 -2 17 + 5838 390 1 Au 3 6 1 -1 1 F py 6.893 2 -1 -2 18 + 5839 390 1 Au 4 6 1 0 1 F pz 6.893 2 -1 -2 19 + 5840 390 1 Au 5 6 1 1 1 F px 6.893 2 -1 -2 20 + 5841 390 1 Au 6 5 2 -2 1 F dxy 6.237 2 -1 -2 21 + 5842 390 1 Au 7 5 2 -1 1 F dyz 6.237 2 -1 -2 22 + 5843 390 1 Au 8 5 2 0 1 F dz2 6.237 2 -1 -2 23 + 5844 390 1 Au 9 5 2 1 1 F dxz 6.237 2 -1 -2 24 + 5845 390 1 Au 10 5 2 2 1 F dx2-y2 6.237 2 -1 -2 25 + 5846 390 1 Au 11 5 2 -2 2 F dxy 2.353 2 -1 -2 26 + 5847 390 1 Au 12 5 2 -1 2 F dyz 2.353 2 -1 -2 27 + 5848 390 1 Au 13 5 2 0 2 F dz2 2.353 2 -1 -2 28 + 5849 390 1 Au 14 5 2 1 2 F dxz 2.353 2 -1 -2 29 + 5850 390 1 Au 15 5 2 2 2 F dx2-y2 2.353 2 -1 -2 30 + 5851 391 1 Au 1 6 0 0 1 F s 6.557 2 -1 -2 31 + 5852 391 1 Au 2 6 0 0 2 F s 4.181 2 -1 -2 32 + 5853 391 1 Au 3 6 1 -1 1 F py 6.893 2 -1 -2 33 + 5854 391 1 Au 4 6 1 0 1 F pz 6.893 2 -1 -2 34 + 5855 391 1 Au 5 6 1 1 1 F px 6.893 2 -1 -2 35 + 5856 391 1 Au 6 5 2 -2 1 F dxy 6.237 2 -1 -2 36 + 5857 391 1 Au 7 5 2 -1 1 F dyz 6.237 2 -1 -2 37 + 5858 391 1 Au 8 5 2 0 1 F dz2 6.237 2 -1 -2 38 + 5859 391 1 Au 9 5 2 1 1 F dxz 6.237 2 -1 -2 39 + 5860 391 1 Au 10 5 2 2 1 F dx2-y2 6.237 2 -1 -2 40 + 5861 391 1 Au 11 5 2 -2 2 F dxy 2.353 2 -1 -2 41 + 5862 391 1 Au 12 5 2 -1 2 F dyz 2.353 2 -1 -2 42 + 5863 391 1 Au 13 5 2 0 2 F dz2 2.353 2 -1 -2 43 + 5864 391 1 Au 14 5 2 1 2 F dxz 2.353 2 -1 -2 44 + 5865 391 1 Au 15 5 2 2 2 F dx2-y2 2.353 2 -1 -2 45 + 5866 392 1 Au 1 6 0 0 1 F s 6.557 2 -1 -2 46 + 5867 392 1 Au 2 6 0 0 2 F s 4.181 2 -1 -2 47 + 5868 392 1 Au 3 6 1 -1 1 F py 6.893 2 -1 -2 48 + 5869 392 1 Au 4 6 1 0 1 F pz 6.893 2 -1 -2 49 + 5870 392 1 Au 5 6 1 1 1 F px 6.893 2 -1 -2 50 + 5871 392 1 Au 6 5 2 -2 1 F dxy 6.237 2 -1 -2 51 + 5872 392 1 Au 7 5 2 -1 1 F dyz 6.237 2 -1 -2 52 + 5873 392 1 Au 8 5 2 0 1 F dz2 6.237 2 -1 -2 53 + 5874 392 1 Au 9 5 2 1 1 F dxz 6.237 2 -1 -2 54 + 5875 392 1 Au 10 5 2 2 1 F dx2-y2 6.237 2 -1 -2 55 + 5876 392 1 Au 11 5 2 -2 2 F dxy 2.353 2 -1 -2 56 + 5877 392 1 Au 12 5 2 -1 2 F dyz 2.353 2 -1 -2 57 + 5878 392 1 Au 13 5 2 0 2 F dz2 2.353 2 -1 -2 58 + 5879 392 1 Au 14 5 2 1 2 F dxz 2.353 2 -1 -2 59 + 5880 392 1 Au 15 5 2 2 2 F dx2-y2 2.353 2 -1 -2 60 + 5881 393 1 Au 1 6 0 0 1 F s 6.557 -2 -1 -2 1 + 5882 393 1 Au 2 6 0 0 2 F s 4.181 -2 -1 -2 2 + 5883 393 1 Au 3 6 1 -1 1 F py 6.893 -2 -1 -2 3 + 5884 393 1 Au 4 6 1 0 1 F pz 6.893 -2 -1 -2 4 + 5885 393 1 Au 5 6 1 1 1 F px 6.893 -2 -1 -2 5 + 5886 393 1 Au 6 5 2 -2 1 F dxy 6.237 -2 -1 -2 6 + 5887 393 1 Au 7 5 2 -1 1 F dyz 6.237 -2 -1 -2 7 + 5888 393 1 Au 8 5 2 0 1 F dz2 6.237 -2 -1 -2 8 + 5889 393 1 Au 9 5 2 1 1 F dxz 6.237 -2 -1 -2 9 + 5890 393 1 Au 10 5 2 2 1 F dx2-y2 6.237 -2 -1 -2 10 + 5891 393 1 Au 11 5 2 -2 2 F dxy 2.353 -2 -1 -2 11 + 5892 393 1 Au 12 5 2 -1 2 F dyz 2.353 -2 -1 -2 12 + 5893 393 1 Au 13 5 2 0 2 F dz2 2.353 -2 -1 -2 13 + 5894 393 1 Au 14 5 2 1 2 F dxz 2.353 -2 -1 -2 14 + 5895 393 1 Au 15 5 2 2 2 F dx2-y2 2.353 -2 -1 -2 15 + 5896 394 1 Au 1 6 0 0 1 F s 6.557 -2 -1 -2 16 + 5897 394 1 Au 2 6 0 0 2 F s 4.181 -2 -1 -2 17 + 5898 394 1 Au 3 6 1 -1 1 F py 6.893 -2 -1 -2 18 + 5899 394 1 Au 4 6 1 0 1 F pz 6.893 -2 -1 -2 19 + 5900 394 1 Au 5 6 1 1 1 F px 6.893 -2 -1 -2 20 + 5901 394 1 Au 6 5 2 -2 1 F dxy 6.237 -2 -1 -2 21 + 5902 394 1 Au 7 5 2 -1 1 F dyz 6.237 -2 -1 -2 22 + 5903 394 1 Au 8 5 2 0 1 F dz2 6.237 -2 -1 -2 23 + 5904 394 1 Au 9 5 2 1 1 F dxz 6.237 -2 -1 -2 24 + 5905 394 1 Au 10 5 2 2 1 F dx2-y2 6.237 -2 -1 -2 25 + 5906 394 1 Au 11 5 2 -2 2 F dxy 2.353 -2 -1 -2 26 + 5907 394 1 Au 12 5 2 -1 2 F dyz 2.353 -2 -1 -2 27 + 5908 394 1 Au 13 5 2 0 2 F dz2 2.353 -2 -1 -2 28 + 5909 394 1 Au 14 5 2 1 2 F dxz 2.353 -2 -1 -2 29 + 5910 394 1 Au 15 5 2 2 2 F dx2-y2 2.353 -2 -1 -2 30 + 5911 395 1 Au 1 6 0 0 1 F s 6.557 -2 -1 -2 31 + 5912 395 1 Au 2 6 0 0 2 F s 4.181 -2 -1 -2 32 + 5913 395 1 Au 3 6 1 -1 1 F py 6.893 -2 -1 -2 33 + 5914 395 1 Au 4 6 1 0 1 F pz 6.893 -2 -1 -2 34 + 5915 395 1 Au 5 6 1 1 1 F px 6.893 -2 -1 -2 35 + 5916 395 1 Au 6 5 2 -2 1 F dxy 6.237 -2 -1 -2 36 + 5917 395 1 Au 7 5 2 -1 1 F dyz 6.237 -2 -1 -2 37 + 5918 395 1 Au 8 5 2 0 1 F dz2 6.237 -2 -1 -2 38 + 5919 395 1 Au 9 5 2 1 1 F dxz 6.237 -2 -1 -2 39 + 5920 395 1 Au 10 5 2 2 1 F dx2-y2 6.237 -2 -1 -2 40 + 5921 395 1 Au 11 5 2 -2 2 F dxy 2.353 -2 -1 -2 41 + 5922 395 1 Au 12 5 2 -1 2 F dyz 2.353 -2 -1 -2 42 + 5923 395 1 Au 13 5 2 0 2 F dz2 2.353 -2 -1 -2 43 + 5924 395 1 Au 14 5 2 1 2 F dxz 2.353 -2 -1 -2 44 + 5925 395 1 Au 15 5 2 2 2 F dx2-y2 2.353 -2 -1 -2 45 + 5926 396 1 Au 1 6 0 0 1 F s 6.557 -2 -1 -2 46 + 5927 396 1 Au 2 6 0 0 2 F s 4.181 -2 -1 -2 47 + 5928 396 1 Au 3 6 1 -1 1 F py 6.893 -2 -1 -2 48 + 5929 396 1 Au 4 6 1 0 1 F pz 6.893 -2 -1 -2 49 + 5930 396 1 Au 5 6 1 1 1 F px 6.893 -2 -1 -2 50 + 5931 396 1 Au 6 5 2 -2 1 F dxy 6.237 -2 -1 -2 51 + 5932 396 1 Au 7 5 2 -1 1 F dyz 6.237 -2 -1 -2 52 + 5933 396 1 Au 8 5 2 0 1 F dz2 6.237 -2 -1 -2 53 + 5934 396 1 Au 9 5 2 1 1 F dxz 6.237 -2 -1 -2 54 + 5935 396 1 Au 10 5 2 2 1 F dx2-y2 6.237 -2 -1 -2 55 + 5936 396 1 Au 11 5 2 -2 2 F dxy 2.353 -2 -1 -2 56 + 5937 396 1 Au 12 5 2 -1 2 F dyz 2.353 -2 -1 -2 57 + 5938 396 1 Au 13 5 2 0 2 F dz2 2.353 -2 -1 -2 58 + 5939 396 1 Au 14 5 2 1 2 F dxz 2.353 -2 -1 -2 59 + 5940 396 1 Au 15 5 2 2 2 F dx2-y2 2.353 -2 -1 -2 60 + 5941 397 1 Au 1 6 0 0 1 F s 6.557 -1 -1 -2 1 + 5942 397 1 Au 2 6 0 0 2 F s 4.181 -1 -1 -2 2 + 5943 397 1 Au 3 6 1 -1 1 F py 6.893 -1 -1 -2 3 + 5944 397 1 Au 4 6 1 0 1 F pz 6.893 -1 -1 -2 4 + 5945 397 1 Au 5 6 1 1 1 F px 6.893 -1 -1 -2 5 + 5946 397 1 Au 6 5 2 -2 1 F dxy 6.237 -1 -1 -2 6 + 5947 397 1 Au 7 5 2 -1 1 F dyz 6.237 -1 -1 -2 7 + 5948 397 1 Au 8 5 2 0 1 F dz2 6.237 -1 -1 -2 8 + 5949 397 1 Au 9 5 2 1 1 F dxz 6.237 -1 -1 -2 9 + 5950 397 1 Au 10 5 2 2 1 F dx2-y2 6.237 -1 -1 -2 10 + 5951 397 1 Au 11 5 2 -2 2 F dxy 2.353 -1 -1 -2 11 + 5952 397 1 Au 12 5 2 -1 2 F dyz 2.353 -1 -1 -2 12 + 5953 397 1 Au 13 5 2 0 2 F dz2 2.353 -1 -1 -2 13 + 5954 397 1 Au 14 5 2 1 2 F dxz 2.353 -1 -1 -2 14 + 5955 397 1 Au 15 5 2 2 2 F dx2-y2 2.353 -1 -1 -2 15 + 5956 398 1 Au 1 6 0 0 1 F s 6.557 -1 -1 -2 16 + 5957 398 1 Au 2 6 0 0 2 F s 4.181 -1 -1 -2 17 + 5958 398 1 Au 3 6 1 -1 1 F py 6.893 -1 -1 -2 18 + 5959 398 1 Au 4 6 1 0 1 F pz 6.893 -1 -1 -2 19 + 5960 398 1 Au 5 6 1 1 1 F px 6.893 -1 -1 -2 20 + 5961 398 1 Au 6 5 2 -2 1 F dxy 6.237 -1 -1 -2 21 + 5962 398 1 Au 7 5 2 -1 1 F dyz 6.237 -1 -1 -2 22 + 5963 398 1 Au 8 5 2 0 1 F dz2 6.237 -1 -1 -2 23 + 5964 398 1 Au 9 5 2 1 1 F dxz 6.237 -1 -1 -2 24 + 5965 398 1 Au 10 5 2 2 1 F dx2-y2 6.237 -1 -1 -2 25 + 5966 398 1 Au 11 5 2 -2 2 F dxy 2.353 -1 -1 -2 26 + 5967 398 1 Au 12 5 2 -1 2 F dyz 2.353 -1 -1 -2 27 + 5968 398 1 Au 13 5 2 0 2 F dz2 2.353 -1 -1 -2 28 + 5969 398 1 Au 14 5 2 1 2 F dxz 2.353 -1 -1 -2 29 + 5970 398 1 Au 15 5 2 2 2 F dx2-y2 2.353 -1 -1 -2 30 + 5971 399 1 Au 1 6 0 0 1 F s 6.557 -1 -1 -2 31 + 5972 399 1 Au 2 6 0 0 2 F s 4.181 -1 -1 -2 32 + 5973 399 1 Au 3 6 1 -1 1 F py 6.893 -1 -1 -2 33 + 5974 399 1 Au 4 6 1 0 1 F pz 6.893 -1 -1 -2 34 + 5975 399 1 Au 5 6 1 1 1 F px 6.893 -1 -1 -2 35 + 5976 399 1 Au 6 5 2 -2 1 F dxy 6.237 -1 -1 -2 36 + 5977 399 1 Au 7 5 2 -1 1 F dyz 6.237 -1 -1 -2 37 + 5978 399 1 Au 8 5 2 0 1 F dz2 6.237 -1 -1 -2 38 + 5979 399 1 Au 9 5 2 1 1 F dxz 6.237 -1 -1 -2 39 + 5980 399 1 Au 10 5 2 2 1 F dx2-y2 6.237 -1 -1 -2 40 + 5981 399 1 Au 11 5 2 -2 2 F dxy 2.353 -1 -1 -2 41 + 5982 399 1 Au 12 5 2 -1 2 F dyz 2.353 -1 -1 -2 42 + 5983 399 1 Au 13 5 2 0 2 F dz2 2.353 -1 -1 -2 43 + 5984 399 1 Au 14 5 2 1 2 F dxz 2.353 -1 -1 -2 44 + 5985 399 1 Au 15 5 2 2 2 F dx2-y2 2.353 -1 -1 -2 45 + 5986 400 1 Au 1 6 0 0 1 F s 6.557 -1 -1 -2 46 + 5987 400 1 Au 2 6 0 0 2 F s 4.181 -1 -1 -2 47 + 5988 400 1 Au 3 6 1 -1 1 F py 6.893 -1 -1 -2 48 + 5989 400 1 Au 4 6 1 0 1 F pz 6.893 -1 -1 -2 49 + 5990 400 1 Au 5 6 1 1 1 F px 6.893 -1 -1 -2 50 + 5991 400 1 Au 6 5 2 -2 1 F dxy 6.237 -1 -1 -2 51 + 5992 400 1 Au 7 5 2 -1 1 F dyz 6.237 -1 -1 -2 52 + 5993 400 1 Au 8 5 2 0 1 F dz2 6.237 -1 -1 -2 53 + 5994 400 1 Au 9 5 2 1 1 F dxz 6.237 -1 -1 -2 54 + 5995 400 1 Au 10 5 2 2 1 F dx2-y2 6.237 -1 -1 -2 55 + 5996 400 1 Au 11 5 2 -2 2 F dxy 2.353 -1 -1 -2 56 + 5997 400 1 Au 12 5 2 -1 2 F dyz 2.353 -1 -1 -2 57 + 5998 400 1 Au 13 5 2 0 2 F dz2 2.353 -1 -1 -2 58 + 5999 400 1 Au 14 5 2 1 2 F dxz 2.353 -1 -1 -2 59 + 6000 400 1 Au 15 5 2 2 2 F dx2-y2 2.353 -1 -1 -2 60 + 6001 401 1 Au 1 6 0 0 1 F s 6.557 0 0 -1 1 + 6002 401 1 Au 2 6 0 0 2 F s 4.181 0 0 -1 2 + 6003 401 1 Au 3 6 1 -1 1 F py 6.893 0 0 -1 3 + 6004 401 1 Au 4 6 1 0 1 F pz 6.893 0 0 -1 4 + 6005 401 1 Au 5 6 1 1 1 F px 6.893 0 0 -1 5 + 6006 401 1 Au 6 5 2 -2 1 F dxy 6.237 0 0 -1 6 + 6007 401 1 Au 7 5 2 -1 1 F dyz 6.237 0 0 -1 7 + 6008 401 1 Au 8 5 2 0 1 F dz2 6.237 0 0 -1 8 + 6009 401 1 Au 9 5 2 1 1 F dxz 6.237 0 0 -1 9 + 6010 401 1 Au 10 5 2 2 1 F dx2-y2 6.237 0 0 -1 10 + 6011 401 1 Au 11 5 2 -2 2 F dxy 2.353 0 0 -1 11 + 6012 401 1 Au 12 5 2 -1 2 F dyz 2.353 0 0 -1 12 + 6013 401 1 Au 13 5 2 0 2 F dz2 2.353 0 0 -1 13 + 6014 401 1 Au 14 5 2 1 2 F dxz 2.353 0 0 -1 14 + 6015 401 1 Au 15 5 2 2 2 F dx2-y2 2.353 0 0 -1 15 + 6016 402 1 Au 1 6 0 0 1 F s 6.557 0 0 -1 16 + 6017 402 1 Au 2 6 0 0 2 F s 4.181 0 0 -1 17 + 6018 402 1 Au 3 6 1 -1 1 F py 6.893 0 0 -1 18 + 6019 402 1 Au 4 6 1 0 1 F pz 6.893 0 0 -1 19 + 6020 402 1 Au 5 6 1 1 1 F px 6.893 0 0 -1 20 + 6021 402 1 Au 6 5 2 -2 1 F dxy 6.237 0 0 -1 21 + 6022 402 1 Au 7 5 2 -1 1 F dyz 6.237 0 0 -1 22 + 6023 402 1 Au 8 5 2 0 1 F dz2 6.237 0 0 -1 23 + 6024 402 1 Au 9 5 2 1 1 F dxz 6.237 0 0 -1 24 + 6025 402 1 Au 10 5 2 2 1 F dx2-y2 6.237 0 0 -1 25 + 6026 402 1 Au 11 5 2 -2 2 F dxy 2.353 0 0 -1 26 + 6027 402 1 Au 12 5 2 -1 2 F dyz 2.353 0 0 -1 27 + 6028 402 1 Au 13 5 2 0 2 F dz2 2.353 0 0 -1 28 + 6029 402 1 Au 14 5 2 1 2 F dxz 2.353 0 0 -1 29 + 6030 402 1 Au 15 5 2 2 2 F dx2-y2 2.353 0 0 -1 30 + 6031 403 1 Au 1 6 0 0 1 F s 6.557 0 0 -1 31 + 6032 403 1 Au 2 6 0 0 2 F s 4.181 0 0 -1 32 + 6033 403 1 Au 3 6 1 -1 1 F py 6.893 0 0 -1 33 + 6034 403 1 Au 4 6 1 0 1 F pz 6.893 0 0 -1 34 + 6035 403 1 Au 5 6 1 1 1 F px 6.893 0 0 -1 35 + 6036 403 1 Au 6 5 2 -2 1 F dxy 6.237 0 0 -1 36 + 6037 403 1 Au 7 5 2 -1 1 F dyz 6.237 0 0 -1 37 + 6038 403 1 Au 8 5 2 0 1 F dz2 6.237 0 0 -1 38 + 6039 403 1 Au 9 5 2 1 1 F dxz 6.237 0 0 -1 39 + 6040 403 1 Au 10 5 2 2 1 F dx2-y2 6.237 0 0 -1 40 + 6041 403 1 Au 11 5 2 -2 2 F dxy 2.353 0 0 -1 41 + 6042 403 1 Au 12 5 2 -1 2 F dyz 2.353 0 0 -1 42 + 6043 403 1 Au 13 5 2 0 2 F dz2 2.353 0 0 -1 43 + 6044 403 1 Au 14 5 2 1 2 F dxz 2.353 0 0 -1 44 + 6045 403 1 Au 15 5 2 2 2 F dx2-y2 2.353 0 0 -1 45 + 6046 404 1 Au 1 6 0 0 1 F s 6.557 0 0 -1 46 + 6047 404 1 Au 2 6 0 0 2 F s 4.181 0 0 -1 47 + 6048 404 1 Au 3 6 1 -1 1 F py 6.893 0 0 -1 48 + 6049 404 1 Au 4 6 1 0 1 F pz 6.893 0 0 -1 49 + 6050 404 1 Au 5 6 1 1 1 F px 6.893 0 0 -1 50 + 6051 404 1 Au 6 5 2 -2 1 F dxy 6.237 0 0 -1 51 + 6052 404 1 Au 7 5 2 -1 1 F dyz 6.237 0 0 -1 52 + 6053 404 1 Au 8 5 2 0 1 F dz2 6.237 0 0 -1 53 + 6054 404 1 Au 9 5 2 1 1 F dxz 6.237 0 0 -1 54 + 6055 404 1 Au 10 5 2 2 1 F dx2-y2 6.237 0 0 -1 55 + 6056 404 1 Au 11 5 2 -2 2 F dxy 2.353 0 0 -1 56 + 6057 404 1 Au 12 5 2 -1 2 F dyz 2.353 0 0 -1 57 + 6058 404 1 Au 13 5 2 0 2 F dz2 2.353 0 0 -1 58 + 6059 404 1 Au 14 5 2 1 2 F dxz 2.353 0 0 -1 59 + 6060 404 1 Au 15 5 2 2 2 F dx2-y2 2.353 0 0 -1 60 + 6061 405 1 Au 1 6 0 0 1 F s 6.557 1 0 -1 1 + 6062 405 1 Au 2 6 0 0 2 F s 4.181 1 0 -1 2 + 6063 405 1 Au 3 6 1 -1 1 F py 6.893 1 0 -1 3 + 6064 405 1 Au 4 6 1 0 1 F pz 6.893 1 0 -1 4 + 6065 405 1 Au 5 6 1 1 1 F px 6.893 1 0 -1 5 + 6066 405 1 Au 6 5 2 -2 1 F dxy 6.237 1 0 -1 6 + 6067 405 1 Au 7 5 2 -1 1 F dyz 6.237 1 0 -1 7 + 6068 405 1 Au 8 5 2 0 1 F dz2 6.237 1 0 -1 8 + 6069 405 1 Au 9 5 2 1 1 F dxz 6.237 1 0 -1 9 + 6070 405 1 Au 10 5 2 2 1 F dx2-y2 6.237 1 0 -1 10 + 6071 405 1 Au 11 5 2 -2 2 F dxy 2.353 1 0 -1 11 + 6072 405 1 Au 12 5 2 -1 2 F dyz 2.353 1 0 -1 12 + 6073 405 1 Au 13 5 2 0 2 F dz2 2.353 1 0 -1 13 + 6074 405 1 Au 14 5 2 1 2 F dxz 2.353 1 0 -1 14 + 6075 405 1 Au 15 5 2 2 2 F dx2-y2 2.353 1 0 -1 15 + 6076 406 1 Au 1 6 0 0 1 F s 6.557 1 0 -1 16 + 6077 406 1 Au 2 6 0 0 2 F s 4.181 1 0 -1 17 + 6078 406 1 Au 3 6 1 -1 1 F py 6.893 1 0 -1 18 + 6079 406 1 Au 4 6 1 0 1 F pz 6.893 1 0 -1 19 + 6080 406 1 Au 5 6 1 1 1 F px 6.893 1 0 -1 20 + 6081 406 1 Au 6 5 2 -2 1 F dxy 6.237 1 0 -1 21 + 6082 406 1 Au 7 5 2 -1 1 F dyz 6.237 1 0 -1 22 + 6083 406 1 Au 8 5 2 0 1 F dz2 6.237 1 0 -1 23 + 6084 406 1 Au 9 5 2 1 1 F dxz 6.237 1 0 -1 24 + 6085 406 1 Au 10 5 2 2 1 F dx2-y2 6.237 1 0 -1 25 + 6086 406 1 Au 11 5 2 -2 2 F dxy 2.353 1 0 -1 26 + 6087 406 1 Au 12 5 2 -1 2 F dyz 2.353 1 0 -1 27 + 6088 406 1 Au 13 5 2 0 2 F dz2 2.353 1 0 -1 28 + 6089 406 1 Au 14 5 2 1 2 F dxz 2.353 1 0 -1 29 + 6090 406 1 Au 15 5 2 2 2 F dx2-y2 2.353 1 0 -1 30 + 6091 407 1 Au 1 6 0 0 1 F s 6.557 1 0 -1 31 + 6092 407 1 Au 2 6 0 0 2 F s 4.181 1 0 -1 32 + 6093 407 1 Au 3 6 1 -1 1 F py 6.893 1 0 -1 33 + 6094 407 1 Au 4 6 1 0 1 F pz 6.893 1 0 -1 34 + 6095 407 1 Au 5 6 1 1 1 F px 6.893 1 0 -1 35 + 6096 407 1 Au 6 5 2 -2 1 F dxy 6.237 1 0 -1 36 + 6097 407 1 Au 7 5 2 -1 1 F dyz 6.237 1 0 -1 37 + 6098 407 1 Au 8 5 2 0 1 F dz2 6.237 1 0 -1 38 + 6099 407 1 Au 9 5 2 1 1 F dxz 6.237 1 0 -1 39 + 6100 407 1 Au 10 5 2 2 1 F dx2-y2 6.237 1 0 -1 40 + 6101 407 1 Au 11 5 2 -2 2 F dxy 2.353 1 0 -1 41 + 6102 407 1 Au 12 5 2 -1 2 F dyz 2.353 1 0 -1 42 + 6103 407 1 Au 13 5 2 0 2 F dz2 2.353 1 0 -1 43 + 6104 407 1 Au 14 5 2 1 2 F dxz 2.353 1 0 -1 44 + 6105 407 1 Au 15 5 2 2 2 F dx2-y2 2.353 1 0 -1 45 + 6106 408 1 Au 1 6 0 0 1 F s 6.557 1 0 -1 46 + 6107 408 1 Au 2 6 0 0 2 F s 4.181 1 0 -1 47 + 6108 408 1 Au 3 6 1 -1 1 F py 6.893 1 0 -1 48 + 6109 408 1 Au 4 6 1 0 1 F pz 6.893 1 0 -1 49 + 6110 408 1 Au 5 6 1 1 1 F px 6.893 1 0 -1 50 + 6111 408 1 Au 6 5 2 -2 1 F dxy 6.237 1 0 -1 51 + 6112 408 1 Au 7 5 2 -1 1 F dyz 6.237 1 0 -1 52 + 6113 408 1 Au 8 5 2 0 1 F dz2 6.237 1 0 -1 53 + 6114 408 1 Au 9 5 2 1 1 F dxz 6.237 1 0 -1 54 + 6115 408 1 Au 10 5 2 2 1 F dx2-y2 6.237 1 0 -1 55 + 6116 408 1 Au 11 5 2 -2 2 F dxy 2.353 1 0 -1 56 + 6117 408 1 Au 12 5 2 -1 2 F dyz 2.353 1 0 -1 57 + 6118 408 1 Au 13 5 2 0 2 F dz2 2.353 1 0 -1 58 + 6119 408 1 Au 14 5 2 1 2 F dxz 2.353 1 0 -1 59 + 6120 408 1 Au 15 5 2 2 2 F dx2-y2 2.353 1 0 -1 60 + 6121 409 1 Au 1 6 0 0 1 F s 6.557 2 0 -1 1 + 6122 409 1 Au 2 6 0 0 2 F s 4.181 2 0 -1 2 + 6123 409 1 Au 3 6 1 -1 1 F py 6.893 2 0 -1 3 + 6124 409 1 Au 4 6 1 0 1 F pz 6.893 2 0 -1 4 + 6125 409 1 Au 5 6 1 1 1 F px 6.893 2 0 -1 5 + 6126 409 1 Au 6 5 2 -2 1 F dxy 6.237 2 0 -1 6 + 6127 409 1 Au 7 5 2 -1 1 F dyz 6.237 2 0 -1 7 + 6128 409 1 Au 8 5 2 0 1 F dz2 6.237 2 0 -1 8 + 6129 409 1 Au 9 5 2 1 1 F dxz 6.237 2 0 -1 9 + 6130 409 1 Au 10 5 2 2 1 F dx2-y2 6.237 2 0 -1 10 + 6131 409 1 Au 11 5 2 -2 2 F dxy 2.353 2 0 -1 11 + 6132 409 1 Au 12 5 2 -1 2 F dyz 2.353 2 0 -1 12 + 6133 409 1 Au 13 5 2 0 2 F dz2 2.353 2 0 -1 13 + 6134 409 1 Au 14 5 2 1 2 F dxz 2.353 2 0 -1 14 + 6135 409 1 Au 15 5 2 2 2 F dx2-y2 2.353 2 0 -1 15 + 6136 410 1 Au 1 6 0 0 1 F s 6.557 2 0 -1 16 + 6137 410 1 Au 2 6 0 0 2 F s 4.181 2 0 -1 17 + 6138 410 1 Au 3 6 1 -1 1 F py 6.893 2 0 -1 18 + 6139 410 1 Au 4 6 1 0 1 F pz 6.893 2 0 -1 19 + 6140 410 1 Au 5 6 1 1 1 F px 6.893 2 0 -1 20 + 6141 410 1 Au 6 5 2 -2 1 F dxy 6.237 2 0 -1 21 + 6142 410 1 Au 7 5 2 -1 1 F dyz 6.237 2 0 -1 22 + 6143 410 1 Au 8 5 2 0 1 F dz2 6.237 2 0 -1 23 + 6144 410 1 Au 9 5 2 1 1 F dxz 6.237 2 0 -1 24 + 6145 410 1 Au 10 5 2 2 1 F dx2-y2 6.237 2 0 -1 25 + 6146 410 1 Au 11 5 2 -2 2 F dxy 2.353 2 0 -1 26 + 6147 410 1 Au 12 5 2 -1 2 F dyz 2.353 2 0 -1 27 + 6148 410 1 Au 13 5 2 0 2 F dz2 2.353 2 0 -1 28 + 6149 410 1 Au 14 5 2 1 2 F dxz 2.353 2 0 -1 29 + 6150 410 1 Au 15 5 2 2 2 F dx2-y2 2.353 2 0 -1 30 + 6151 411 1 Au 1 6 0 0 1 F s 6.557 2 0 -1 31 + 6152 411 1 Au 2 6 0 0 2 F s 4.181 2 0 -1 32 + 6153 411 1 Au 3 6 1 -1 1 F py 6.893 2 0 -1 33 + 6154 411 1 Au 4 6 1 0 1 F pz 6.893 2 0 -1 34 + 6155 411 1 Au 5 6 1 1 1 F px 6.893 2 0 -1 35 + 6156 411 1 Au 6 5 2 -2 1 F dxy 6.237 2 0 -1 36 + 6157 411 1 Au 7 5 2 -1 1 F dyz 6.237 2 0 -1 37 + 6158 411 1 Au 8 5 2 0 1 F dz2 6.237 2 0 -1 38 + 6159 411 1 Au 9 5 2 1 1 F dxz 6.237 2 0 -1 39 + 6160 411 1 Au 10 5 2 2 1 F dx2-y2 6.237 2 0 -1 40 + 6161 411 1 Au 11 5 2 -2 2 F dxy 2.353 2 0 -1 41 + 6162 411 1 Au 12 5 2 -1 2 F dyz 2.353 2 0 -1 42 + 6163 411 1 Au 13 5 2 0 2 F dz2 2.353 2 0 -1 43 + 6164 411 1 Au 14 5 2 1 2 F dxz 2.353 2 0 -1 44 + 6165 411 1 Au 15 5 2 2 2 F dx2-y2 2.353 2 0 -1 45 + 6166 412 1 Au 1 6 0 0 1 F s 6.557 2 0 -1 46 + 6167 412 1 Au 2 6 0 0 2 F s 4.181 2 0 -1 47 + 6168 412 1 Au 3 6 1 -1 1 F py 6.893 2 0 -1 48 + 6169 412 1 Au 4 6 1 0 1 F pz 6.893 2 0 -1 49 + 6170 412 1 Au 5 6 1 1 1 F px 6.893 2 0 -1 50 + 6171 412 1 Au 6 5 2 -2 1 F dxy 6.237 2 0 -1 51 + 6172 412 1 Au 7 5 2 -1 1 F dyz 6.237 2 0 -1 52 + 6173 412 1 Au 8 5 2 0 1 F dz2 6.237 2 0 -1 53 + 6174 412 1 Au 9 5 2 1 1 F dxz 6.237 2 0 -1 54 + 6175 412 1 Au 10 5 2 2 1 F dx2-y2 6.237 2 0 -1 55 + 6176 412 1 Au 11 5 2 -2 2 F dxy 2.353 2 0 -1 56 + 6177 412 1 Au 12 5 2 -1 2 F dyz 2.353 2 0 -1 57 + 6178 412 1 Au 13 5 2 0 2 F dz2 2.353 2 0 -1 58 + 6179 412 1 Au 14 5 2 1 2 F dxz 2.353 2 0 -1 59 + 6180 412 1 Au 15 5 2 2 2 F dx2-y2 2.353 2 0 -1 60 + 6181 413 1 Au 1 6 0 0 1 F s 6.557 -2 0 -1 1 + 6182 413 1 Au 2 6 0 0 2 F s 4.181 -2 0 -1 2 + 6183 413 1 Au 3 6 1 -1 1 F py 6.893 -2 0 -1 3 + 6184 413 1 Au 4 6 1 0 1 F pz 6.893 -2 0 -1 4 + 6185 413 1 Au 5 6 1 1 1 F px 6.893 -2 0 -1 5 + 6186 413 1 Au 6 5 2 -2 1 F dxy 6.237 -2 0 -1 6 + 6187 413 1 Au 7 5 2 -1 1 F dyz 6.237 -2 0 -1 7 + 6188 413 1 Au 8 5 2 0 1 F dz2 6.237 -2 0 -1 8 + 6189 413 1 Au 9 5 2 1 1 F dxz 6.237 -2 0 -1 9 + 6190 413 1 Au 10 5 2 2 1 F dx2-y2 6.237 -2 0 -1 10 + 6191 413 1 Au 11 5 2 -2 2 F dxy 2.353 -2 0 -1 11 + 6192 413 1 Au 12 5 2 -1 2 F dyz 2.353 -2 0 -1 12 + 6193 413 1 Au 13 5 2 0 2 F dz2 2.353 -2 0 -1 13 + 6194 413 1 Au 14 5 2 1 2 F dxz 2.353 -2 0 -1 14 + 6195 413 1 Au 15 5 2 2 2 F dx2-y2 2.353 -2 0 -1 15 + 6196 414 1 Au 1 6 0 0 1 F s 6.557 -2 0 -1 16 + 6197 414 1 Au 2 6 0 0 2 F s 4.181 -2 0 -1 17 + 6198 414 1 Au 3 6 1 -1 1 F py 6.893 -2 0 -1 18 + 6199 414 1 Au 4 6 1 0 1 F pz 6.893 -2 0 -1 19 + 6200 414 1 Au 5 6 1 1 1 F px 6.893 -2 0 -1 20 + 6201 414 1 Au 6 5 2 -2 1 F dxy 6.237 -2 0 -1 21 + 6202 414 1 Au 7 5 2 -1 1 F dyz 6.237 -2 0 -1 22 + 6203 414 1 Au 8 5 2 0 1 F dz2 6.237 -2 0 -1 23 + 6204 414 1 Au 9 5 2 1 1 F dxz 6.237 -2 0 -1 24 + 6205 414 1 Au 10 5 2 2 1 F dx2-y2 6.237 -2 0 -1 25 + 6206 414 1 Au 11 5 2 -2 2 F dxy 2.353 -2 0 -1 26 + 6207 414 1 Au 12 5 2 -1 2 F dyz 2.353 -2 0 -1 27 + 6208 414 1 Au 13 5 2 0 2 F dz2 2.353 -2 0 -1 28 + 6209 414 1 Au 14 5 2 1 2 F dxz 2.353 -2 0 -1 29 + 6210 414 1 Au 15 5 2 2 2 F dx2-y2 2.353 -2 0 -1 30 + 6211 415 1 Au 1 6 0 0 1 F s 6.557 -2 0 -1 31 + 6212 415 1 Au 2 6 0 0 2 F s 4.181 -2 0 -1 32 + 6213 415 1 Au 3 6 1 -1 1 F py 6.893 -2 0 -1 33 + 6214 415 1 Au 4 6 1 0 1 F pz 6.893 -2 0 -1 34 + 6215 415 1 Au 5 6 1 1 1 F px 6.893 -2 0 -1 35 + 6216 415 1 Au 6 5 2 -2 1 F dxy 6.237 -2 0 -1 36 + 6217 415 1 Au 7 5 2 -1 1 F dyz 6.237 -2 0 -1 37 + 6218 415 1 Au 8 5 2 0 1 F dz2 6.237 -2 0 -1 38 + 6219 415 1 Au 9 5 2 1 1 F dxz 6.237 -2 0 -1 39 + 6220 415 1 Au 10 5 2 2 1 F dx2-y2 6.237 -2 0 -1 40 + 6221 415 1 Au 11 5 2 -2 2 F dxy 2.353 -2 0 -1 41 + 6222 415 1 Au 12 5 2 -1 2 F dyz 2.353 -2 0 -1 42 + 6223 415 1 Au 13 5 2 0 2 F dz2 2.353 -2 0 -1 43 + 6224 415 1 Au 14 5 2 1 2 F dxz 2.353 -2 0 -1 44 + 6225 415 1 Au 15 5 2 2 2 F dx2-y2 2.353 -2 0 -1 45 + 6226 416 1 Au 1 6 0 0 1 F s 6.557 -2 0 -1 46 + 6227 416 1 Au 2 6 0 0 2 F s 4.181 -2 0 -1 47 + 6228 416 1 Au 3 6 1 -1 1 F py 6.893 -2 0 -1 48 + 6229 416 1 Au 4 6 1 0 1 F pz 6.893 -2 0 -1 49 + 6230 416 1 Au 5 6 1 1 1 F px 6.893 -2 0 -1 50 + 6231 416 1 Au 6 5 2 -2 1 F dxy 6.237 -2 0 -1 51 + 6232 416 1 Au 7 5 2 -1 1 F dyz 6.237 -2 0 -1 52 + 6233 416 1 Au 8 5 2 0 1 F dz2 6.237 -2 0 -1 53 + 6234 416 1 Au 9 5 2 1 1 F dxz 6.237 -2 0 -1 54 + 6235 416 1 Au 10 5 2 2 1 F dx2-y2 6.237 -2 0 -1 55 + 6236 416 1 Au 11 5 2 -2 2 F dxy 2.353 -2 0 -1 56 + 6237 416 1 Au 12 5 2 -1 2 F dyz 2.353 -2 0 -1 57 + 6238 416 1 Au 13 5 2 0 2 F dz2 2.353 -2 0 -1 58 + 6239 416 1 Au 14 5 2 1 2 F dxz 2.353 -2 0 -1 59 + 6240 416 1 Au 15 5 2 2 2 F dx2-y2 2.353 -2 0 -1 60 + 6241 417 1 Au 1 6 0 0 1 F s 6.557 -1 0 -1 1 + 6242 417 1 Au 2 6 0 0 2 F s 4.181 -1 0 -1 2 + 6243 417 1 Au 3 6 1 -1 1 F py 6.893 -1 0 -1 3 + 6244 417 1 Au 4 6 1 0 1 F pz 6.893 -1 0 -1 4 + 6245 417 1 Au 5 6 1 1 1 F px 6.893 -1 0 -1 5 + 6246 417 1 Au 6 5 2 -2 1 F dxy 6.237 -1 0 -1 6 + 6247 417 1 Au 7 5 2 -1 1 F dyz 6.237 -1 0 -1 7 + 6248 417 1 Au 8 5 2 0 1 F dz2 6.237 -1 0 -1 8 + 6249 417 1 Au 9 5 2 1 1 F dxz 6.237 -1 0 -1 9 + 6250 417 1 Au 10 5 2 2 1 F dx2-y2 6.237 -1 0 -1 10 + 6251 417 1 Au 11 5 2 -2 2 F dxy 2.353 -1 0 -1 11 + 6252 417 1 Au 12 5 2 -1 2 F dyz 2.353 -1 0 -1 12 + 6253 417 1 Au 13 5 2 0 2 F dz2 2.353 -1 0 -1 13 + 6254 417 1 Au 14 5 2 1 2 F dxz 2.353 -1 0 -1 14 + 6255 417 1 Au 15 5 2 2 2 F dx2-y2 2.353 -1 0 -1 15 + 6256 418 1 Au 1 6 0 0 1 F s 6.557 -1 0 -1 16 + 6257 418 1 Au 2 6 0 0 2 F s 4.181 -1 0 -1 17 + 6258 418 1 Au 3 6 1 -1 1 F py 6.893 -1 0 -1 18 + 6259 418 1 Au 4 6 1 0 1 F pz 6.893 -1 0 -1 19 + 6260 418 1 Au 5 6 1 1 1 F px 6.893 -1 0 -1 20 + 6261 418 1 Au 6 5 2 -2 1 F dxy 6.237 -1 0 -1 21 + 6262 418 1 Au 7 5 2 -1 1 F dyz 6.237 -1 0 -1 22 + 6263 418 1 Au 8 5 2 0 1 F dz2 6.237 -1 0 -1 23 + 6264 418 1 Au 9 5 2 1 1 F dxz 6.237 -1 0 -1 24 + 6265 418 1 Au 10 5 2 2 1 F dx2-y2 6.237 -1 0 -1 25 + 6266 418 1 Au 11 5 2 -2 2 F dxy 2.353 -1 0 -1 26 + 6267 418 1 Au 12 5 2 -1 2 F dyz 2.353 -1 0 -1 27 + 6268 418 1 Au 13 5 2 0 2 F dz2 2.353 -1 0 -1 28 + 6269 418 1 Au 14 5 2 1 2 F dxz 2.353 -1 0 -1 29 + 6270 418 1 Au 15 5 2 2 2 F dx2-y2 2.353 -1 0 -1 30 + 6271 419 1 Au 1 6 0 0 1 F s 6.557 -1 0 -1 31 + 6272 419 1 Au 2 6 0 0 2 F s 4.181 -1 0 -1 32 + 6273 419 1 Au 3 6 1 -1 1 F py 6.893 -1 0 -1 33 + 6274 419 1 Au 4 6 1 0 1 F pz 6.893 -1 0 -1 34 + 6275 419 1 Au 5 6 1 1 1 F px 6.893 -1 0 -1 35 + 6276 419 1 Au 6 5 2 -2 1 F dxy 6.237 -1 0 -1 36 + 6277 419 1 Au 7 5 2 -1 1 F dyz 6.237 -1 0 -1 37 + 6278 419 1 Au 8 5 2 0 1 F dz2 6.237 -1 0 -1 38 + 6279 419 1 Au 9 5 2 1 1 F dxz 6.237 -1 0 -1 39 + 6280 419 1 Au 10 5 2 2 1 F dx2-y2 6.237 -1 0 -1 40 + 6281 419 1 Au 11 5 2 -2 2 F dxy 2.353 -1 0 -1 41 + 6282 419 1 Au 12 5 2 -1 2 F dyz 2.353 -1 0 -1 42 + 6283 419 1 Au 13 5 2 0 2 F dz2 2.353 -1 0 -1 43 + 6284 419 1 Au 14 5 2 1 2 F dxz 2.353 -1 0 -1 44 + 6285 419 1 Au 15 5 2 2 2 F dx2-y2 2.353 -1 0 -1 45 + 6286 420 1 Au 1 6 0 0 1 F s 6.557 -1 0 -1 46 + 6287 420 1 Au 2 6 0 0 2 F s 4.181 -1 0 -1 47 + 6288 420 1 Au 3 6 1 -1 1 F py 6.893 -1 0 -1 48 + 6289 420 1 Au 4 6 1 0 1 F pz 6.893 -1 0 -1 49 + 6290 420 1 Au 5 6 1 1 1 F px 6.893 -1 0 -1 50 + 6291 420 1 Au 6 5 2 -2 1 F dxy 6.237 -1 0 -1 51 + 6292 420 1 Au 7 5 2 -1 1 F dyz 6.237 -1 0 -1 52 + 6293 420 1 Au 8 5 2 0 1 F dz2 6.237 -1 0 -1 53 + 6294 420 1 Au 9 5 2 1 1 F dxz 6.237 -1 0 -1 54 + 6295 420 1 Au 10 5 2 2 1 F dx2-y2 6.237 -1 0 -1 55 + 6296 420 1 Au 11 5 2 -2 2 F dxy 2.353 -1 0 -1 56 + 6297 420 1 Au 12 5 2 -1 2 F dyz 2.353 -1 0 -1 57 + 6298 420 1 Au 13 5 2 0 2 F dz2 2.353 -1 0 -1 58 + 6299 420 1 Au 14 5 2 1 2 F dxz 2.353 -1 0 -1 59 + 6300 420 1 Au 15 5 2 2 2 F dx2-y2 2.353 -1 0 -1 60 + 6301 421 1 Au 1 6 0 0 1 F s 6.557 0 1 -1 1 + 6302 421 1 Au 2 6 0 0 2 F s 4.181 0 1 -1 2 + 6303 421 1 Au 3 6 1 -1 1 F py 6.893 0 1 -1 3 + 6304 421 1 Au 4 6 1 0 1 F pz 6.893 0 1 -1 4 + 6305 421 1 Au 5 6 1 1 1 F px 6.893 0 1 -1 5 + 6306 421 1 Au 6 5 2 -2 1 F dxy 6.237 0 1 -1 6 + 6307 421 1 Au 7 5 2 -1 1 F dyz 6.237 0 1 -1 7 + 6308 421 1 Au 8 5 2 0 1 F dz2 6.237 0 1 -1 8 + 6309 421 1 Au 9 5 2 1 1 F dxz 6.237 0 1 -1 9 + 6310 421 1 Au 10 5 2 2 1 F dx2-y2 6.237 0 1 -1 10 + 6311 421 1 Au 11 5 2 -2 2 F dxy 2.353 0 1 -1 11 + 6312 421 1 Au 12 5 2 -1 2 F dyz 2.353 0 1 -1 12 + 6313 421 1 Au 13 5 2 0 2 F dz2 2.353 0 1 -1 13 + 6314 421 1 Au 14 5 2 1 2 F dxz 2.353 0 1 -1 14 + 6315 421 1 Au 15 5 2 2 2 F dx2-y2 2.353 0 1 -1 15 + 6316 422 1 Au 1 6 0 0 1 F s 6.557 0 1 -1 16 + 6317 422 1 Au 2 6 0 0 2 F s 4.181 0 1 -1 17 + 6318 422 1 Au 3 6 1 -1 1 F py 6.893 0 1 -1 18 + 6319 422 1 Au 4 6 1 0 1 F pz 6.893 0 1 -1 19 + 6320 422 1 Au 5 6 1 1 1 F px 6.893 0 1 -1 20 + 6321 422 1 Au 6 5 2 -2 1 F dxy 6.237 0 1 -1 21 + 6322 422 1 Au 7 5 2 -1 1 F dyz 6.237 0 1 -1 22 + 6323 422 1 Au 8 5 2 0 1 F dz2 6.237 0 1 -1 23 + 6324 422 1 Au 9 5 2 1 1 F dxz 6.237 0 1 -1 24 + 6325 422 1 Au 10 5 2 2 1 F dx2-y2 6.237 0 1 -1 25 + 6326 422 1 Au 11 5 2 -2 2 F dxy 2.353 0 1 -1 26 + 6327 422 1 Au 12 5 2 -1 2 F dyz 2.353 0 1 -1 27 + 6328 422 1 Au 13 5 2 0 2 F dz2 2.353 0 1 -1 28 + 6329 422 1 Au 14 5 2 1 2 F dxz 2.353 0 1 -1 29 + 6330 422 1 Au 15 5 2 2 2 F dx2-y2 2.353 0 1 -1 30 + 6331 423 1 Au 1 6 0 0 1 F s 6.557 0 1 -1 31 + 6332 423 1 Au 2 6 0 0 2 F s 4.181 0 1 -1 32 + 6333 423 1 Au 3 6 1 -1 1 F py 6.893 0 1 -1 33 + 6334 423 1 Au 4 6 1 0 1 F pz 6.893 0 1 -1 34 + 6335 423 1 Au 5 6 1 1 1 F px 6.893 0 1 -1 35 + 6336 423 1 Au 6 5 2 -2 1 F dxy 6.237 0 1 -1 36 + 6337 423 1 Au 7 5 2 -1 1 F dyz 6.237 0 1 -1 37 + 6338 423 1 Au 8 5 2 0 1 F dz2 6.237 0 1 -1 38 + 6339 423 1 Au 9 5 2 1 1 F dxz 6.237 0 1 -1 39 + 6340 423 1 Au 10 5 2 2 1 F dx2-y2 6.237 0 1 -1 40 + 6341 423 1 Au 11 5 2 -2 2 F dxy 2.353 0 1 -1 41 + 6342 423 1 Au 12 5 2 -1 2 F dyz 2.353 0 1 -1 42 + 6343 423 1 Au 13 5 2 0 2 F dz2 2.353 0 1 -1 43 + 6344 423 1 Au 14 5 2 1 2 F dxz 2.353 0 1 -1 44 + 6345 423 1 Au 15 5 2 2 2 F dx2-y2 2.353 0 1 -1 45 + 6346 424 1 Au 1 6 0 0 1 F s 6.557 0 1 -1 46 + 6347 424 1 Au 2 6 0 0 2 F s 4.181 0 1 -1 47 + 6348 424 1 Au 3 6 1 -1 1 F py 6.893 0 1 -1 48 + 6349 424 1 Au 4 6 1 0 1 F pz 6.893 0 1 -1 49 + 6350 424 1 Au 5 6 1 1 1 F px 6.893 0 1 -1 50 + 6351 424 1 Au 6 5 2 -2 1 F dxy 6.237 0 1 -1 51 + 6352 424 1 Au 7 5 2 -1 1 F dyz 6.237 0 1 -1 52 + 6353 424 1 Au 8 5 2 0 1 F dz2 6.237 0 1 -1 53 + 6354 424 1 Au 9 5 2 1 1 F dxz 6.237 0 1 -1 54 + 6355 424 1 Au 10 5 2 2 1 F dx2-y2 6.237 0 1 -1 55 + 6356 424 1 Au 11 5 2 -2 2 F dxy 2.353 0 1 -1 56 + 6357 424 1 Au 12 5 2 -1 2 F dyz 2.353 0 1 -1 57 + 6358 424 1 Au 13 5 2 0 2 F dz2 2.353 0 1 -1 58 + 6359 424 1 Au 14 5 2 1 2 F dxz 2.353 0 1 -1 59 + 6360 424 1 Au 15 5 2 2 2 F dx2-y2 2.353 0 1 -1 60 + 6361 425 1 Au 1 6 0 0 1 F s 6.557 1 1 -1 1 + 6362 425 1 Au 2 6 0 0 2 F s 4.181 1 1 -1 2 + 6363 425 1 Au 3 6 1 -1 1 F py 6.893 1 1 -1 3 + 6364 425 1 Au 4 6 1 0 1 F pz 6.893 1 1 -1 4 + 6365 425 1 Au 5 6 1 1 1 F px 6.893 1 1 -1 5 + 6366 425 1 Au 6 5 2 -2 1 F dxy 6.237 1 1 -1 6 + 6367 425 1 Au 7 5 2 -1 1 F dyz 6.237 1 1 -1 7 + 6368 425 1 Au 8 5 2 0 1 F dz2 6.237 1 1 -1 8 + 6369 425 1 Au 9 5 2 1 1 F dxz 6.237 1 1 -1 9 + 6370 425 1 Au 10 5 2 2 1 F dx2-y2 6.237 1 1 -1 10 + 6371 425 1 Au 11 5 2 -2 2 F dxy 2.353 1 1 -1 11 + 6372 425 1 Au 12 5 2 -1 2 F dyz 2.353 1 1 -1 12 + 6373 425 1 Au 13 5 2 0 2 F dz2 2.353 1 1 -1 13 + 6374 425 1 Au 14 5 2 1 2 F dxz 2.353 1 1 -1 14 + 6375 425 1 Au 15 5 2 2 2 F dx2-y2 2.353 1 1 -1 15 + 6376 426 1 Au 1 6 0 0 1 F s 6.557 1 1 -1 16 + 6377 426 1 Au 2 6 0 0 2 F s 4.181 1 1 -1 17 + 6378 426 1 Au 3 6 1 -1 1 F py 6.893 1 1 -1 18 + 6379 426 1 Au 4 6 1 0 1 F pz 6.893 1 1 -1 19 + 6380 426 1 Au 5 6 1 1 1 F px 6.893 1 1 -1 20 + 6381 426 1 Au 6 5 2 -2 1 F dxy 6.237 1 1 -1 21 + 6382 426 1 Au 7 5 2 -1 1 F dyz 6.237 1 1 -1 22 + 6383 426 1 Au 8 5 2 0 1 F dz2 6.237 1 1 -1 23 + 6384 426 1 Au 9 5 2 1 1 F dxz 6.237 1 1 -1 24 + 6385 426 1 Au 10 5 2 2 1 F dx2-y2 6.237 1 1 -1 25 + 6386 426 1 Au 11 5 2 -2 2 F dxy 2.353 1 1 -1 26 + 6387 426 1 Au 12 5 2 -1 2 F dyz 2.353 1 1 -1 27 + 6388 426 1 Au 13 5 2 0 2 F dz2 2.353 1 1 -1 28 + 6389 426 1 Au 14 5 2 1 2 F dxz 2.353 1 1 -1 29 + 6390 426 1 Au 15 5 2 2 2 F dx2-y2 2.353 1 1 -1 30 + 6391 427 1 Au 1 6 0 0 1 F s 6.557 1 1 -1 31 + 6392 427 1 Au 2 6 0 0 2 F s 4.181 1 1 -1 32 + 6393 427 1 Au 3 6 1 -1 1 F py 6.893 1 1 -1 33 + 6394 427 1 Au 4 6 1 0 1 F pz 6.893 1 1 -1 34 + 6395 427 1 Au 5 6 1 1 1 F px 6.893 1 1 -1 35 + 6396 427 1 Au 6 5 2 -2 1 F dxy 6.237 1 1 -1 36 + 6397 427 1 Au 7 5 2 -1 1 F dyz 6.237 1 1 -1 37 + 6398 427 1 Au 8 5 2 0 1 F dz2 6.237 1 1 -1 38 + 6399 427 1 Au 9 5 2 1 1 F dxz 6.237 1 1 -1 39 + 6400 427 1 Au 10 5 2 2 1 F dx2-y2 6.237 1 1 -1 40 + 6401 427 1 Au 11 5 2 -2 2 F dxy 2.353 1 1 -1 41 + 6402 427 1 Au 12 5 2 -1 2 F dyz 2.353 1 1 -1 42 + 6403 427 1 Au 13 5 2 0 2 F dz2 2.353 1 1 -1 43 + 6404 427 1 Au 14 5 2 1 2 F dxz 2.353 1 1 -1 44 + 6405 427 1 Au 15 5 2 2 2 F dx2-y2 2.353 1 1 -1 45 + 6406 428 1 Au 1 6 0 0 1 F s 6.557 1 1 -1 46 + 6407 428 1 Au 2 6 0 0 2 F s 4.181 1 1 -1 47 + 6408 428 1 Au 3 6 1 -1 1 F py 6.893 1 1 -1 48 + 6409 428 1 Au 4 6 1 0 1 F pz 6.893 1 1 -1 49 + 6410 428 1 Au 5 6 1 1 1 F px 6.893 1 1 -1 50 + 6411 428 1 Au 6 5 2 -2 1 F dxy 6.237 1 1 -1 51 + 6412 428 1 Au 7 5 2 -1 1 F dyz 6.237 1 1 -1 52 + 6413 428 1 Au 8 5 2 0 1 F dz2 6.237 1 1 -1 53 + 6414 428 1 Au 9 5 2 1 1 F dxz 6.237 1 1 -1 54 + 6415 428 1 Au 10 5 2 2 1 F dx2-y2 6.237 1 1 -1 55 + 6416 428 1 Au 11 5 2 -2 2 F dxy 2.353 1 1 -1 56 + 6417 428 1 Au 12 5 2 -1 2 F dyz 2.353 1 1 -1 57 + 6418 428 1 Au 13 5 2 0 2 F dz2 2.353 1 1 -1 58 + 6419 428 1 Au 14 5 2 1 2 F dxz 2.353 1 1 -1 59 + 6420 428 1 Au 15 5 2 2 2 F dx2-y2 2.353 1 1 -1 60 + 6421 429 1 Au 1 6 0 0 1 F s 6.557 2 1 -1 1 + 6422 429 1 Au 2 6 0 0 2 F s 4.181 2 1 -1 2 + 6423 429 1 Au 3 6 1 -1 1 F py 6.893 2 1 -1 3 + 6424 429 1 Au 4 6 1 0 1 F pz 6.893 2 1 -1 4 + 6425 429 1 Au 5 6 1 1 1 F px 6.893 2 1 -1 5 + 6426 429 1 Au 6 5 2 -2 1 F dxy 6.237 2 1 -1 6 + 6427 429 1 Au 7 5 2 -1 1 F dyz 6.237 2 1 -1 7 + 6428 429 1 Au 8 5 2 0 1 F dz2 6.237 2 1 -1 8 + 6429 429 1 Au 9 5 2 1 1 F dxz 6.237 2 1 -1 9 + 6430 429 1 Au 10 5 2 2 1 F dx2-y2 6.237 2 1 -1 10 + 6431 429 1 Au 11 5 2 -2 2 F dxy 2.353 2 1 -1 11 + 6432 429 1 Au 12 5 2 -1 2 F dyz 2.353 2 1 -1 12 + 6433 429 1 Au 13 5 2 0 2 F dz2 2.353 2 1 -1 13 + 6434 429 1 Au 14 5 2 1 2 F dxz 2.353 2 1 -1 14 + 6435 429 1 Au 15 5 2 2 2 F dx2-y2 2.353 2 1 -1 15 + 6436 430 1 Au 1 6 0 0 1 F s 6.557 2 1 -1 16 + 6437 430 1 Au 2 6 0 0 2 F s 4.181 2 1 -1 17 + 6438 430 1 Au 3 6 1 -1 1 F py 6.893 2 1 -1 18 + 6439 430 1 Au 4 6 1 0 1 F pz 6.893 2 1 -1 19 + 6440 430 1 Au 5 6 1 1 1 F px 6.893 2 1 -1 20 + 6441 430 1 Au 6 5 2 -2 1 F dxy 6.237 2 1 -1 21 + 6442 430 1 Au 7 5 2 -1 1 F dyz 6.237 2 1 -1 22 + 6443 430 1 Au 8 5 2 0 1 F dz2 6.237 2 1 -1 23 + 6444 430 1 Au 9 5 2 1 1 F dxz 6.237 2 1 -1 24 + 6445 430 1 Au 10 5 2 2 1 F dx2-y2 6.237 2 1 -1 25 + 6446 430 1 Au 11 5 2 -2 2 F dxy 2.353 2 1 -1 26 + 6447 430 1 Au 12 5 2 -1 2 F dyz 2.353 2 1 -1 27 + 6448 430 1 Au 13 5 2 0 2 F dz2 2.353 2 1 -1 28 + 6449 430 1 Au 14 5 2 1 2 F dxz 2.353 2 1 -1 29 + 6450 430 1 Au 15 5 2 2 2 F dx2-y2 2.353 2 1 -1 30 + 6451 431 1 Au 1 6 0 0 1 F s 6.557 2 1 -1 31 + 6452 431 1 Au 2 6 0 0 2 F s 4.181 2 1 -1 32 + 6453 431 1 Au 3 6 1 -1 1 F py 6.893 2 1 -1 33 + 6454 431 1 Au 4 6 1 0 1 F pz 6.893 2 1 -1 34 + 6455 431 1 Au 5 6 1 1 1 F px 6.893 2 1 -1 35 + 6456 431 1 Au 6 5 2 -2 1 F dxy 6.237 2 1 -1 36 + 6457 431 1 Au 7 5 2 -1 1 F dyz 6.237 2 1 -1 37 + 6458 431 1 Au 8 5 2 0 1 F dz2 6.237 2 1 -1 38 + 6459 431 1 Au 9 5 2 1 1 F dxz 6.237 2 1 -1 39 + 6460 431 1 Au 10 5 2 2 1 F dx2-y2 6.237 2 1 -1 40 + 6461 431 1 Au 11 5 2 -2 2 F dxy 2.353 2 1 -1 41 + 6462 431 1 Au 12 5 2 -1 2 F dyz 2.353 2 1 -1 42 + 6463 431 1 Au 13 5 2 0 2 F dz2 2.353 2 1 -1 43 + 6464 431 1 Au 14 5 2 1 2 F dxz 2.353 2 1 -1 44 + 6465 431 1 Au 15 5 2 2 2 F dx2-y2 2.353 2 1 -1 45 + 6466 432 1 Au 1 6 0 0 1 F s 6.557 2 1 -1 46 + 6467 432 1 Au 2 6 0 0 2 F s 4.181 2 1 -1 47 + 6468 432 1 Au 3 6 1 -1 1 F py 6.893 2 1 -1 48 + 6469 432 1 Au 4 6 1 0 1 F pz 6.893 2 1 -1 49 + 6470 432 1 Au 5 6 1 1 1 F px 6.893 2 1 -1 50 + 6471 432 1 Au 6 5 2 -2 1 F dxy 6.237 2 1 -1 51 + 6472 432 1 Au 7 5 2 -1 1 F dyz 6.237 2 1 -1 52 + 6473 432 1 Au 8 5 2 0 1 F dz2 6.237 2 1 -1 53 + 6474 432 1 Au 9 5 2 1 1 F dxz 6.237 2 1 -1 54 + 6475 432 1 Au 10 5 2 2 1 F dx2-y2 6.237 2 1 -1 55 + 6476 432 1 Au 11 5 2 -2 2 F dxy 2.353 2 1 -1 56 + 6477 432 1 Au 12 5 2 -1 2 F dyz 2.353 2 1 -1 57 + 6478 432 1 Au 13 5 2 0 2 F dz2 2.353 2 1 -1 58 + 6479 432 1 Au 14 5 2 1 2 F dxz 2.353 2 1 -1 59 + 6480 432 1 Au 15 5 2 2 2 F dx2-y2 2.353 2 1 -1 60 + 6481 433 1 Au 1 6 0 0 1 F s 6.557 -2 1 -1 1 + 6482 433 1 Au 2 6 0 0 2 F s 4.181 -2 1 -1 2 + 6483 433 1 Au 3 6 1 -1 1 F py 6.893 -2 1 -1 3 + 6484 433 1 Au 4 6 1 0 1 F pz 6.893 -2 1 -1 4 + 6485 433 1 Au 5 6 1 1 1 F px 6.893 -2 1 -1 5 + 6486 433 1 Au 6 5 2 -2 1 F dxy 6.237 -2 1 -1 6 + 6487 433 1 Au 7 5 2 -1 1 F dyz 6.237 -2 1 -1 7 + 6488 433 1 Au 8 5 2 0 1 F dz2 6.237 -2 1 -1 8 + 6489 433 1 Au 9 5 2 1 1 F dxz 6.237 -2 1 -1 9 + 6490 433 1 Au 10 5 2 2 1 F dx2-y2 6.237 -2 1 -1 10 + 6491 433 1 Au 11 5 2 -2 2 F dxy 2.353 -2 1 -1 11 + 6492 433 1 Au 12 5 2 -1 2 F dyz 2.353 -2 1 -1 12 + 6493 433 1 Au 13 5 2 0 2 F dz2 2.353 -2 1 -1 13 + 6494 433 1 Au 14 5 2 1 2 F dxz 2.353 -2 1 -1 14 + 6495 433 1 Au 15 5 2 2 2 F dx2-y2 2.353 -2 1 -1 15 + 6496 434 1 Au 1 6 0 0 1 F s 6.557 -2 1 -1 16 + 6497 434 1 Au 2 6 0 0 2 F s 4.181 -2 1 -1 17 + 6498 434 1 Au 3 6 1 -1 1 F py 6.893 -2 1 -1 18 + 6499 434 1 Au 4 6 1 0 1 F pz 6.893 -2 1 -1 19 + 6500 434 1 Au 5 6 1 1 1 F px 6.893 -2 1 -1 20 + 6501 434 1 Au 6 5 2 -2 1 F dxy 6.237 -2 1 -1 21 + 6502 434 1 Au 7 5 2 -1 1 F dyz 6.237 -2 1 -1 22 + 6503 434 1 Au 8 5 2 0 1 F dz2 6.237 -2 1 -1 23 + 6504 434 1 Au 9 5 2 1 1 F dxz 6.237 -2 1 -1 24 + 6505 434 1 Au 10 5 2 2 1 F dx2-y2 6.237 -2 1 -1 25 + 6506 434 1 Au 11 5 2 -2 2 F dxy 2.353 -2 1 -1 26 + 6507 434 1 Au 12 5 2 -1 2 F dyz 2.353 -2 1 -1 27 + 6508 434 1 Au 13 5 2 0 2 F dz2 2.353 -2 1 -1 28 + 6509 434 1 Au 14 5 2 1 2 F dxz 2.353 -2 1 -1 29 + 6510 434 1 Au 15 5 2 2 2 F dx2-y2 2.353 -2 1 -1 30 + 6511 435 1 Au 1 6 0 0 1 F s 6.557 -2 1 -1 31 + 6512 435 1 Au 2 6 0 0 2 F s 4.181 -2 1 -1 32 + 6513 435 1 Au 3 6 1 -1 1 F py 6.893 -2 1 -1 33 + 6514 435 1 Au 4 6 1 0 1 F pz 6.893 -2 1 -1 34 + 6515 435 1 Au 5 6 1 1 1 F px 6.893 -2 1 -1 35 + 6516 435 1 Au 6 5 2 -2 1 F dxy 6.237 -2 1 -1 36 + 6517 435 1 Au 7 5 2 -1 1 F dyz 6.237 -2 1 -1 37 + 6518 435 1 Au 8 5 2 0 1 F dz2 6.237 -2 1 -1 38 + 6519 435 1 Au 9 5 2 1 1 F dxz 6.237 -2 1 -1 39 + 6520 435 1 Au 10 5 2 2 1 F dx2-y2 6.237 -2 1 -1 40 + 6521 435 1 Au 11 5 2 -2 2 F dxy 2.353 -2 1 -1 41 + 6522 435 1 Au 12 5 2 -1 2 F dyz 2.353 -2 1 -1 42 + 6523 435 1 Au 13 5 2 0 2 F dz2 2.353 -2 1 -1 43 + 6524 435 1 Au 14 5 2 1 2 F dxz 2.353 -2 1 -1 44 + 6525 435 1 Au 15 5 2 2 2 F dx2-y2 2.353 -2 1 -1 45 + 6526 436 1 Au 1 6 0 0 1 F s 6.557 -2 1 -1 46 + 6527 436 1 Au 2 6 0 0 2 F s 4.181 -2 1 -1 47 + 6528 436 1 Au 3 6 1 -1 1 F py 6.893 -2 1 -1 48 + 6529 436 1 Au 4 6 1 0 1 F pz 6.893 -2 1 -1 49 + 6530 436 1 Au 5 6 1 1 1 F px 6.893 -2 1 -1 50 + 6531 436 1 Au 6 5 2 -2 1 F dxy 6.237 -2 1 -1 51 + 6532 436 1 Au 7 5 2 -1 1 F dyz 6.237 -2 1 -1 52 + 6533 436 1 Au 8 5 2 0 1 F dz2 6.237 -2 1 -1 53 + 6534 436 1 Au 9 5 2 1 1 F dxz 6.237 -2 1 -1 54 + 6535 436 1 Au 10 5 2 2 1 F dx2-y2 6.237 -2 1 -1 55 + 6536 436 1 Au 11 5 2 -2 2 F dxy 2.353 -2 1 -1 56 + 6537 436 1 Au 12 5 2 -1 2 F dyz 2.353 -2 1 -1 57 + 6538 436 1 Au 13 5 2 0 2 F dz2 2.353 -2 1 -1 58 + 6539 436 1 Au 14 5 2 1 2 F dxz 2.353 -2 1 -1 59 + 6540 436 1 Au 15 5 2 2 2 F dx2-y2 2.353 -2 1 -1 60 + 6541 437 1 Au 1 6 0 0 1 F s 6.557 -1 1 -1 1 + 6542 437 1 Au 2 6 0 0 2 F s 4.181 -1 1 -1 2 + 6543 437 1 Au 3 6 1 -1 1 F py 6.893 -1 1 -1 3 + 6544 437 1 Au 4 6 1 0 1 F pz 6.893 -1 1 -1 4 + 6545 437 1 Au 5 6 1 1 1 F px 6.893 -1 1 -1 5 + 6546 437 1 Au 6 5 2 -2 1 F dxy 6.237 -1 1 -1 6 + 6547 437 1 Au 7 5 2 -1 1 F dyz 6.237 -1 1 -1 7 + 6548 437 1 Au 8 5 2 0 1 F dz2 6.237 -1 1 -1 8 + 6549 437 1 Au 9 5 2 1 1 F dxz 6.237 -1 1 -1 9 + 6550 437 1 Au 10 5 2 2 1 F dx2-y2 6.237 -1 1 -1 10 + 6551 437 1 Au 11 5 2 -2 2 F dxy 2.353 -1 1 -1 11 + 6552 437 1 Au 12 5 2 -1 2 F dyz 2.353 -1 1 -1 12 + 6553 437 1 Au 13 5 2 0 2 F dz2 2.353 -1 1 -1 13 + 6554 437 1 Au 14 5 2 1 2 F dxz 2.353 -1 1 -1 14 + 6555 437 1 Au 15 5 2 2 2 F dx2-y2 2.353 -1 1 -1 15 + 6556 438 1 Au 1 6 0 0 1 F s 6.557 -1 1 -1 16 + 6557 438 1 Au 2 6 0 0 2 F s 4.181 -1 1 -1 17 + 6558 438 1 Au 3 6 1 -1 1 F py 6.893 -1 1 -1 18 + 6559 438 1 Au 4 6 1 0 1 F pz 6.893 -1 1 -1 19 + 6560 438 1 Au 5 6 1 1 1 F px 6.893 -1 1 -1 20 + 6561 438 1 Au 6 5 2 -2 1 F dxy 6.237 -1 1 -1 21 + 6562 438 1 Au 7 5 2 -1 1 F dyz 6.237 -1 1 -1 22 + 6563 438 1 Au 8 5 2 0 1 F dz2 6.237 -1 1 -1 23 + 6564 438 1 Au 9 5 2 1 1 F dxz 6.237 -1 1 -1 24 + 6565 438 1 Au 10 5 2 2 1 F dx2-y2 6.237 -1 1 -1 25 + 6566 438 1 Au 11 5 2 -2 2 F dxy 2.353 -1 1 -1 26 + 6567 438 1 Au 12 5 2 -1 2 F dyz 2.353 -1 1 -1 27 + 6568 438 1 Au 13 5 2 0 2 F dz2 2.353 -1 1 -1 28 + 6569 438 1 Au 14 5 2 1 2 F dxz 2.353 -1 1 -1 29 + 6570 438 1 Au 15 5 2 2 2 F dx2-y2 2.353 -1 1 -1 30 + 6571 439 1 Au 1 6 0 0 1 F s 6.557 -1 1 -1 31 + 6572 439 1 Au 2 6 0 0 2 F s 4.181 -1 1 -1 32 + 6573 439 1 Au 3 6 1 -1 1 F py 6.893 -1 1 -1 33 + 6574 439 1 Au 4 6 1 0 1 F pz 6.893 -1 1 -1 34 + 6575 439 1 Au 5 6 1 1 1 F px 6.893 -1 1 -1 35 + 6576 439 1 Au 6 5 2 -2 1 F dxy 6.237 -1 1 -1 36 + 6577 439 1 Au 7 5 2 -1 1 F dyz 6.237 -1 1 -1 37 + 6578 439 1 Au 8 5 2 0 1 F dz2 6.237 -1 1 -1 38 + 6579 439 1 Au 9 5 2 1 1 F dxz 6.237 -1 1 -1 39 + 6580 439 1 Au 10 5 2 2 1 F dx2-y2 6.237 -1 1 -1 40 + 6581 439 1 Au 11 5 2 -2 2 F dxy 2.353 -1 1 -1 41 + 6582 439 1 Au 12 5 2 -1 2 F dyz 2.353 -1 1 -1 42 + 6583 439 1 Au 13 5 2 0 2 F dz2 2.353 -1 1 -1 43 + 6584 439 1 Au 14 5 2 1 2 F dxz 2.353 -1 1 -1 44 + 6585 439 1 Au 15 5 2 2 2 F dx2-y2 2.353 -1 1 -1 45 + 6586 440 1 Au 1 6 0 0 1 F s 6.557 -1 1 -1 46 + 6587 440 1 Au 2 6 0 0 2 F s 4.181 -1 1 -1 47 + 6588 440 1 Au 3 6 1 -1 1 F py 6.893 -1 1 -1 48 + 6589 440 1 Au 4 6 1 0 1 F pz 6.893 -1 1 -1 49 + 6590 440 1 Au 5 6 1 1 1 F px 6.893 -1 1 -1 50 + 6591 440 1 Au 6 5 2 -2 1 F dxy 6.237 -1 1 -1 51 + 6592 440 1 Au 7 5 2 -1 1 F dyz 6.237 -1 1 -1 52 + 6593 440 1 Au 8 5 2 0 1 F dz2 6.237 -1 1 -1 53 + 6594 440 1 Au 9 5 2 1 1 F dxz 6.237 -1 1 -1 54 + 6595 440 1 Au 10 5 2 2 1 F dx2-y2 6.237 -1 1 -1 55 + 6596 440 1 Au 11 5 2 -2 2 F dxy 2.353 -1 1 -1 56 + 6597 440 1 Au 12 5 2 -1 2 F dyz 2.353 -1 1 -1 57 + 6598 440 1 Au 13 5 2 0 2 F dz2 2.353 -1 1 -1 58 + 6599 440 1 Au 14 5 2 1 2 F dxz 2.353 -1 1 -1 59 + 6600 440 1 Au 15 5 2 2 2 F dx2-y2 2.353 -1 1 -1 60 + 6601 441 1 Au 1 6 0 0 1 F s 6.557 0 2 -1 1 + 6602 441 1 Au 2 6 0 0 2 F s 4.181 0 2 -1 2 + 6603 441 1 Au 3 6 1 -1 1 F py 6.893 0 2 -1 3 + 6604 441 1 Au 4 6 1 0 1 F pz 6.893 0 2 -1 4 + 6605 441 1 Au 5 6 1 1 1 F px 6.893 0 2 -1 5 + 6606 441 1 Au 6 5 2 -2 1 F dxy 6.237 0 2 -1 6 + 6607 441 1 Au 7 5 2 -1 1 F dyz 6.237 0 2 -1 7 + 6608 441 1 Au 8 5 2 0 1 F dz2 6.237 0 2 -1 8 + 6609 441 1 Au 9 5 2 1 1 F dxz 6.237 0 2 -1 9 + 6610 441 1 Au 10 5 2 2 1 F dx2-y2 6.237 0 2 -1 10 + 6611 441 1 Au 11 5 2 -2 2 F dxy 2.353 0 2 -1 11 + 6612 441 1 Au 12 5 2 -1 2 F dyz 2.353 0 2 -1 12 + 6613 441 1 Au 13 5 2 0 2 F dz2 2.353 0 2 -1 13 + 6614 441 1 Au 14 5 2 1 2 F dxz 2.353 0 2 -1 14 + 6615 441 1 Au 15 5 2 2 2 F dx2-y2 2.353 0 2 -1 15 + 6616 442 1 Au 1 6 0 0 1 F s 6.557 0 2 -1 16 + 6617 442 1 Au 2 6 0 0 2 F s 4.181 0 2 -1 17 + 6618 442 1 Au 3 6 1 -1 1 F py 6.893 0 2 -1 18 + 6619 442 1 Au 4 6 1 0 1 F pz 6.893 0 2 -1 19 + 6620 442 1 Au 5 6 1 1 1 F px 6.893 0 2 -1 20 + 6621 442 1 Au 6 5 2 -2 1 F dxy 6.237 0 2 -1 21 + 6622 442 1 Au 7 5 2 -1 1 F dyz 6.237 0 2 -1 22 + 6623 442 1 Au 8 5 2 0 1 F dz2 6.237 0 2 -1 23 + 6624 442 1 Au 9 5 2 1 1 F dxz 6.237 0 2 -1 24 + 6625 442 1 Au 10 5 2 2 1 F dx2-y2 6.237 0 2 -1 25 + 6626 442 1 Au 11 5 2 -2 2 F dxy 2.353 0 2 -1 26 + 6627 442 1 Au 12 5 2 -1 2 F dyz 2.353 0 2 -1 27 + 6628 442 1 Au 13 5 2 0 2 F dz2 2.353 0 2 -1 28 + 6629 442 1 Au 14 5 2 1 2 F dxz 2.353 0 2 -1 29 + 6630 442 1 Au 15 5 2 2 2 F dx2-y2 2.353 0 2 -1 30 + 6631 443 1 Au 1 6 0 0 1 F s 6.557 0 2 -1 31 + 6632 443 1 Au 2 6 0 0 2 F s 4.181 0 2 -1 32 + 6633 443 1 Au 3 6 1 -1 1 F py 6.893 0 2 -1 33 + 6634 443 1 Au 4 6 1 0 1 F pz 6.893 0 2 -1 34 + 6635 443 1 Au 5 6 1 1 1 F px 6.893 0 2 -1 35 + 6636 443 1 Au 6 5 2 -2 1 F dxy 6.237 0 2 -1 36 + 6637 443 1 Au 7 5 2 -1 1 F dyz 6.237 0 2 -1 37 + 6638 443 1 Au 8 5 2 0 1 F dz2 6.237 0 2 -1 38 + 6639 443 1 Au 9 5 2 1 1 F dxz 6.237 0 2 -1 39 + 6640 443 1 Au 10 5 2 2 1 F dx2-y2 6.237 0 2 -1 40 + 6641 443 1 Au 11 5 2 -2 2 F dxy 2.353 0 2 -1 41 + 6642 443 1 Au 12 5 2 -1 2 F dyz 2.353 0 2 -1 42 + 6643 443 1 Au 13 5 2 0 2 F dz2 2.353 0 2 -1 43 + 6644 443 1 Au 14 5 2 1 2 F dxz 2.353 0 2 -1 44 + 6645 443 1 Au 15 5 2 2 2 F dx2-y2 2.353 0 2 -1 45 + 6646 444 1 Au 1 6 0 0 1 F s 6.557 0 2 -1 46 + 6647 444 1 Au 2 6 0 0 2 F s 4.181 0 2 -1 47 + 6648 444 1 Au 3 6 1 -1 1 F py 6.893 0 2 -1 48 + 6649 444 1 Au 4 6 1 0 1 F pz 6.893 0 2 -1 49 + 6650 444 1 Au 5 6 1 1 1 F px 6.893 0 2 -1 50 + 6651 444 1 Au 6 5 2 -2 1 F dxy 6.237 0 2 -1 51 + 6652 444 1 Au 7 5 2 -1 1 F dyz 6.237 0 2 -1 52 + 6653 444 1 Au 8 5 2 0 1 F dz2 6.237 0 2 -1 53 + 6654 444 1 Au 9 5 2 1 1 F dxz 6.237 0 2 -1 54 + 6655 444 1 Au 10 5 2 2 1 F dx2-y2 6.237 0 2 -1 55 + 6656 444 1 Au 11 5 2 -2 2 F dxy 2.353 0 2 -1 56 + 6657 444 1 Au 12 5 2 -1 2 F dyz 2.353 0 2 -1 57 + 6658 444 1 Au 13 5 2 0 2 F dz2 2.353 0 2 -1 58 + 6659 444 1 Au 14 5 2 1 2 F dxz 2.353 0 2 -1 59 + 6660 444 1 Au 15 5 2 2 2 F dx2-y2 2.353 0 2 -1 60 + 6661 445 1 Au 1 6 0 0 1 F s 6.557 1 2 -1 1 + 6662 445 1 Au 2 6 0 0 2 F s 4.181 1 2 -1 2 + 6663 445 1 Au 3 6 1 -1 1 F py 6.893 1 2 -1 3 + 6664 445 1 Au 4 6 1 0 1 F pz 6.893 1 2 -1 4 + 6665 445 1 Au 5 6 1 1 1 F px 6.893 1 2 -1 5 + 6666 445 1 Au 6 5 2 -2 1 F dxy 6.237 1 2 -1 6 + 6667 445 1 Au 7 5 2 -1 1 F dyz 6.237 1 2 -1 7 + 6668 445 1 Au 8 5 2 0 1 F dz2 6.237 1 2 -1 8 + 6669 445 1 Au 9 5 2 1 1 F dxz 6.237 1 2 -1 9 + 6670 445 1 Au 10 5 2 2 1 F dx2-y2 6.237 1 2 -1 10 + 6671 445 1 Au 11 5 2 -2 2 F dxy 2.353 1 2 -1 11 + 6672 445 1 Au 12 5 2 -1 2 F dyz 2.353 1 2 -1 12 + 6673 445 1 Au 13 5 2 0 2 F dz2 2.353 1 2 -1 13 + 6674 445 1 Au 14 5 2 1 2 F dxz 2.353 1 2 -1 14 + 6675 445 1 Au 15 5 2 2 2 F dx2-y2 2.353 1 2 -1 15 + 6676 446 1 Au 1 6 0 0 1 F s 6.557 1 2 -1 16 + 6677 446 1 Au 2 6 0 0 2 F s 4.181 1 2 -1 17 + 6678 446 1 Au 3 6 1 -1 1 F py 6.893 1 2 -1 18 + 6679 446 1 Au 4 6 1 0 1 F pz 6.893 1 2 -1 19 + 6680 446 1 Au 5 6 1 1 1 F px 6.893 1 2 -1 20 + 6681 446 1 Au 6 5 2 -2 1 F dxy 6.237 1 2 -1 21 + 6682 446 1 Au 7 5 2 -1 1 F dyz 6.237 1 2 -1 22 + 6683 446 1 Au 8 5 2 0 1 F dz2 6.237 1 2 -1 23 + 6684 446 1 Au 9 5 2 1 1 F dxz 6.237 1 2 -1 24 + 6685 446 1 Au 10 5 2 2 1 F dx2-y2 6.237 1 2 -1 25 + 6686 446 1 Au 11 5 2 -2 2 F dxy 2.353 1 2 -1 26 + 6687 446 1 Au 12 5 2 -1 2 F dyz 2.353 1 2 -1 27 + 6688 446 1 Au 13 5 2 0 2 F dz2 2.353 1 2 -1 28 + 6689 446 1 Au 14 5 2 1 2 F dxz 2.353 1 2 -1 29 + 6690 446 1 Au 15 5 2 2 2 F dx2-y2 2.353 1 2 -1 30 + 6691 447 1 Au 1 6 0 0 1 F s 6.557 1 2 -1 31 + 6692 447 1 Au 2 6 0 0 2 F s 4.181 1 2 -1 32 + 6693 447 1 Au 3 6 1 -1 1 F py 6.893 1 2 -1 33 + 6694 447 1 Au 4 6 1 0 1 F pz 6.893 1 2 -1 34 + 6695 447 1 Au 5 6 1 1 1 F px 6.893 1 2 -1 35 + 6696 447 1 Au 6 5 2 -2 1 F dxy 6.237 1 2 -1 36 + 6697 447 1 Au 7 5 2 -1 1 F dyz 6.237 1 2 -1 37 + 6698 447 1 Au 8 5 2 0 1 F dz2 6.237 1 2 -1 38 + 6699 447 1 Au 9 5 2 1 1 F dxz 6.237 1 2 -1 39 + 6700 447 1 Au 10 5 2 2 1 F dx2-y2 6.237 1 2 -1 40 + 6701 447 1 Au 11 5 2 -2 2 F dxy 2.353 1 2 -1 41 + 6702 447 1 Au 12 5 2 -1 2 F dyz 2.353 1 2 -1 42 + 6703 447 1 Au 13 5 2 0 2 F dz2 2.353 1 2 -1 43 + 6704 447 1 Au 14 5 2 1 2 F dxz 2.353 1 2 -1 44 + 6705 447 1 Au 15 5 2 2 2 F dx2-y2 2.353 1 2 -1 45 + 6706 448 1 Au 1 6 0 0 1 F s 6.557 1 2 -1 46 + 6707 448 1 Au 2 6 0 0 2 F s 4.181 1 2 -1 47 + 6708 448 1 Au 3 6 1 -1 1 F py 6.893 1 2 -1 48 + 6709 448 1 Au 4 6 1 0 1 F pz 6.893 1 2 -1 49 + 6710 448 1 Au 5 6 1 1 1 F px 6.893 1 2 -1 50 + 6711 448 1 Au 6 5 2 -2 1 F dxy 6.237 1 2 -1 51 + 6712 448 1 Au 7 5 2 -1 1 F dyz 6.237 1 2 -1 52 + 6713 448 1 Au 8 5 2 0 1 F dz2 6.237 1 2 -1 53 + 6714 448 1 Au 9 5 2 1 1 F dxz 6.237 1 2 -1 54 + 6715 448 1 Au 10 5 2 2 1 F dx2-y2 6.237 1 2 -1 55 + 6716 448 1 Au 11 5 2 -2 2 F dxy 2.353 1 2 -1 56 + 6717 448 1 Au 12 5 2 -1 2 F dyz 2.353 1 2 -1 57 + 6718 448 1 Au 13 5 2 0 2 F dz2 2.353 1 2 -1 58 + 6719 448 1 Au 14 5 2 1 2 F dxz 2.353 1 2 -1 59 + 6720 448 1 Au 15 5 2 2 2 F dx2-y2 2.353 1 2 -1 60 + 6721 449 1 Au 1 6 0 0 1 F s 6.557 2 2 -1 1 + 6722 449 1 Au 2 6 0 0 2 F s 4.181 2 2 -1 2 + 6723 449 1 Au 3 6 1 -1 1 F py 6.893 2 2 -1 3 + 6724 449 1 Au 4 6 1 0 1 F pz 6.893 2 2 -1 4 + 6725 449 1 Au 5 6 1 1 1 F px 6.893 2 2 -1 5 + 6726 449 1 Au 6 5 2 -2 1 F dxy 6.237 2 2 -1 6 + 6727 449 1 Au 7 5 2 -1 1 F dyz 6.237 2 2 -1 7 + 6728 449 1 Au 8 5 2 0 1 F dz2 6.237 2 2 -1 8 + 6729 449 1 Au 9 5 2 1 1 F dxz 6.237 2 2 -1 9 + 6730 449 1 Au 10 5 2 2 1 F dx2-y2 6.237 2 2 -1 10 + 6731 449 1 Au 11 5 2 -2 2 F dxy 2.353 2 2 -1 11 + 6732 449 1 Au 12 5 2 -1 2 F dyz 2.353 2 2 -1 12 + 6733 449 1 Au 13 5 2 0 2 F dz2 2.353 2 2 -1 13 + 6734 449 1 Au 14 5 2 1 2 F dxz 2.353 2 2 -1 14 + 6735 449 1 Au 15 5 2 2 2 F dx2-y2 2.353 2 2 -1 15 + 6736 450 1 Au 1 6 0 0 1 F s 6.557 2 2 -1 16 + 6737 450 1 Au 2 6 0 0 2 F s 4.181 2 2 -1 17 + 6738 450 1 Au 3 6 1 -1 1 F py 6.893 2 2 -1 18 + 6739 450 1 Au 4 6 1 0 1 F pz 6.893 2 2 -1 19 + 6740 450 1 Au 5 6 1 1 1 F px 6.893 2 2 -1 20 + 6741 450 1 Au 6 5 2 -2 1 F dxy 6.237 2 2 -1 21 + 6742 450 1 Au 7 5 2 -1 1 F dyz 6.237 2 2 -1 22 + 6743 450 1 Au 8 5 2 0 1 F dz2 6.237 2 2 -1 23 + 6744 450 1 Au 9 5 2 1 1 F dxz 6.237 2 2 -1 24 + 6745 450 1 Au 10 5 2 2 1 F dx2-y2 6.237 2 2 -1 25 + 6746 450 1 Au 11 5 2 -2 2 F dxy 2.353 2 2 -1 26 + 6747 450 1 Au 12 5 2 -1 2 F dyz 2.353 2 2 -1 27 + 6748 450 1 Au 13 5 2 0 2 F dz2 2.353 2 2 -1 28 + 6749 450 1 Au 14 5 2 1 2 F dxz 2.353 2 2 -1 29 + 6750 450 1 Au 15 5 2 2 2 F dx2-y2 2.353 2 2 -1 30 + 6751 451 1 Au 1 6 0 0 1 F s 6.557 2 2 -1 31 + 6752 451 1 Au 2 6 0 0 2 F s 4.181 2 2 -1 32 + 6753 451 1 Au 3 6 1 -1 1 F py 6.893 2 2 -1 33 + 6754 451 1 Au 4 6 1 0 1 F pz 6.893 2 2 -1 34 + 6755 451 1 Au 5 6 1 1 1 F px 6.893 2 2 -1 35 + 6756 451 1 Au 6 5 2 -2 1 F dxy 6.237 2 2 -1 36 + 6757 451 1 Au 7 5 2 -1 1 F dyz 6.237 2 2 -1 37 + 6758 451 1 Au 8 5 2 0 1 F dz2 6.237 2 2 -1 38 + 6759 451 1 Au 9 5 2 1 1 F dxz 6.237 2 2 -1 39 + 6760 451 1 Au 10 5 2 2 1 F dx2-y2 6.237 2 2 -1 40 + 6761 451 1 Au 11 5 2 -2 2 F dxy 2.353 2 2 -1 41 + 6762 451 1 Au 12 5 2 -1 2 F dyz 2.353 2 2 -1 42 + 6763 451 1 Au 13 5 2 0 2 F dz2 2.353 2 2 -1 43 + 6764 451 1 Au 14 5 2 1 2 F dxz 2.353 2 2 -1 44 + 6765 451 1 Au 15 5 2 2 2 F dx2-y2 2.353 2 2 -1 45 + 6766 452 1 Au 1 6 0 0 1 F s 6.557 2 2 -1 46 + 6767 452 1 Au 2 6 0 0 2 F s 4.181 2 2 -1 47 + 6768 452 1 Au 3 6 1 -1 1 F py 6.893 2 2 -1 48 + 6769 452 1 Au 4 6 1 0 1 F pz 6.893 2 2 -1 49 + 6770 452 1 Au 5 6 1 1 1 F px 6.893 2 2 -1 50 + 6771 452 1 Au 6 5 2 -2 1 F dxy 6.237 2 2 -1 51 + 6772 452 1 Au 7 5 2 -1 1 F dyz 6.237 2 2 -1 52 + 6773 452 1 Au 8 5 2 0 1 F dz2 6.237 2 2 -1 53 + 6774 452 1 Au 9 5 2 1 1 F dxz 6.237 2 2 -1 54 + 6775 452 1 Au 10 5 2 2 1 F dx2-y2 6.237 2 2 -1 55 + 6776 452 1 Au 11 5 2 -2 2 F dxy 2.353 2 2 -1 56 + 6777 452 1 Au 12 5 2 -1 2 F dyz 2.353 2 2 -1 57 + 6778 452 1 Au 13 5 2 0 2 F dz2 2.353 2 2 -1 58 + 6779 452 1 Au 14 5 2 1 2 F dxz 2.353 2 2 -1 59 + 6780 452 1 Au 15 5 2 2 2 F dx2-y2 2.353 2 2 -1 60 + 6781 453 1 Au 1 6 0 0 1 F s 6.557 -2 2 -1 1 + 6782 453 1 Au 2 6 0 0 2 F s 4.181 -2 2 -1 2 + 6783 453 1 Au 3 6 1 -1 1 F py 6.893 -2 2 -1 3 + 6784 453 1 Au 4 6 1 0 1 F pz 6.893 -2 2 -1 4 + 6785 453 1 Au 5 6 1 1 1 F px 6.893 -2 2 -1 5 + 6786 453 1 Au 6 5 2 -2 1 F dxy 6.237 -2 2 -1 6 + 6787 453 1 Au 7 5 2 -1 1 F dyz 6.237 -2 2 -1 7 + 6788 453 1 Au 8 5 2 0 1 F dz2 6.237 -2 2 -1 8 + 6789 453 1 Au 9 5 2 1 1 F dxz 6.237 -2 2 -1 9 + 6790 453 1 Au 10 5 2 2 1 F dx2-y2 6.237 -2 2 -1 10 + 6791 453 1 Au 11 5 2 -2 2 F dxy 2.353 -2 2 -1 11 + 6792 453 1 Au 12 5 2 -1 2 F dyz 2.353 -2 2 -1 12 + 6793 453 1 Au 13 5 2 0 2 F dz2 2.353 -2 2 -1 13 + 6794 453 1 Au 14 5 2 1 2 F dxz 2.353 -2 2 -1 14 + 6795 453 1 Au 15 5 2 2 2 F dx2-y2 2.353 -2 2 -1 15 + 6796 454 1 Au 1 6 0 0 1 F s 6.557 -2 2 -1 16 + 6797 454 1 Au 2 6 0 0 2 F s 4.181 -2 2 -1 17 + 6798 454 1 Au 3 6 1 -1 1 F py 6.893 -2 2 -1 18 + 6799 454 1 Au 4 6 1 0 1 F pz 6.893 -2 2 -1 19 + 6800 454 1 Au 5 6 1 1 1 F px 6.893 -2 2 -1 20 + 6801 454 1 Au 6 5 2 -2 1 F dxy 6.237 -2 2 -1 21 + 6802 454 1 Au 7 5 2 -1 1 F dyz 6.237 -2 2 -1 22 + 6803 454 1 Au 8 5 2 0 1 F dz2 6.237 -2 2 -1 23 + 6804 454 1 Au 9 5 2 1 1 F dxz 6.237 -2 2 -1 24 + 6805 454 1 Au 10 5 2 2 1 F dx2-y2 6.237 -2 2 -1 25 + 6806 454 1 Au 11 5 2 -2 2 F dxy 2.353 -2 2 -1 26 + 6807 454 1 Au 12 5 2 -1 2 F dyz 2.353 -2 2 -1 27 + 6808 454 1 Au 13 5 2 0 2 F dz2 2.353 -2 2 -1 28 + 6809 454 1 Au 14 5 2 1 2 F dxz 2.353 -2 2 -1 29 + 6810 454 1 Au 15 5 2 2 2 F dx2-y2 2.353 -2 2 -1 30 + 6811 455 1 Au 1 6 0 0 1 F s 6.557 -2 2 -1 31 + 6812 455 1 Au 2 6 0 0 2 F s 4.181 -2 2 -1 32 + 6813 455 1 Au 3 6 1 -1 1 F py 6.893 -2 2 -1 33 + 6814 455 1 Au 4 6 1 0 1 F pz 6.893 -2 2 -1 34 + 6815 455 1 Au 5 6 1 1 1 F px 6.893 -2 2 -1 35 + 6816 455 1 Au 6 5 2 -2 1 F dxy 6.237 -2 2 -1 36 + 6817 455 1 Au 7 5 2 -1 1 F dyz 6.237 -2 2 -1 37 + 6818 455 1 Au 8 5 2 0 1 F dz2 6.237 -2 2 -1 38 + 6819 455 1 Au 9 5 2 1 1 F dxz 6.237 -2 2 -1 39 + 6820 455 1 Au 10 5 2 2 1 F dx2-y2 6.237 -2 2 -1 40 + 6821 455 1 Au 11 5 2 -2 2 F dxy 2.353 -2 2 -1 41 + 6822 455 1 Au 12 5 2 -1 2 F dyz 2.353 -2 2 -1 42 + 6823 455 1 Au 13 5 2 0 2 F dz2 2.353 -2 2 -1 43 + 6824 455 1 Au 14 5 2 1 2 F dxz 2.353 -2 2 -1 44 + 6825 455 1 Au 15 5 2 2 2 F dx2-y2 2.353 -2 2 -1 45 + 6826 456 1 Au 1 6 0 0 1 F s 6.557 -2 2 -1 46 + 6827 456 1 Au 2 6 0 0 2 F s 4.181 -2 2 -1 47 + 6828 456 1 Au 3 6 1 -1 1 F py 6.893 -2 2 -1 48 + 6829 456 1 Au 4 6 1 0 1 F pz 6.893 -2 2 -1 49 + 6830 456 1 Au 5 6 1 1 1 F px 6.893 -2 2 -1 50 + 6831 456 1 Au 6 5 2 -2 1 F dxy 6.237 -2 2 -1 51 + 6832 456 1 Au 7 5 2 -1 1 F dyz 6.237 -2 2 -1 52 + 6833 456 1 Au 8 5 2 0 1 F dz2 6.237 -2 2 -1 53 + 6834 456 1 Au 9 5 2 1 1 F dxz 6.237 -2 2 -1 54 + 6835 456 1 Au 10 5 2 2 1 F dx2-y2 6.237 -2 2 -1 55 + 6836 456 1 Au 11 5 2 -2 2 F dxy 2.353 -2 2 -1 56 + 6837 456 1 Au 12 5 2 -1 2 F dyz 2.353 -2 2 -1 57 + 6838 456 1 Au 13 5 2 0 2 F dz2 2.353 -2 2 -1 58 + 6839 456 1 Au 14 5 2 1 2 F dxz 2.353 -2 2 -1 59 + 6840 456 1 Au 15 5 2 2 2 F dx2-y2 2.353 -2 2 -1 60 + 6841 457 1 Au 1 6 0 0 1 F s 6.557 -1 2 -1 1 + 6842 457 1 Au 2 6 0 0 2 F s 4.181 -1 2 -1 2 + 6843 457 1 Au 3 6 1 -1 1 F py 6.893 -1 2 -1 3 + 6844 457 1 Au 4 6 1 0 1 F pz 6.893 -1 2 -1 4 + 6845 457 1 Au 5 6 1 1 1 F px 6.893 -1 2 -1 5 + 6846 457 1 Au 6 5 2 -2 1 F dxy 6.237 -1 2 -1 6 + 6847 457 1 Au 7 5 2 -1 1 F dyz 6.237 -1 2 -1 7 + 6848 457 1 Au 8 5 2 0 1 F dz2 6.237 -1 2 -1 8 + 6849 457 1 Au 9 5 2 1 1 F dxz 6.237 -1 2 -1 9 + 6850 457 1 Au 10 5 2 2 1 F dx2-y2 6.237 -1 2 -1 10 + 6851 457 1 Au 11 5 2 -2 2 F dxy 2.353 -1 2 -1 11 + 6852 457 1 Au 12 5 2 -1 2 F dyz 2.353 -1 2 -1 12 + 6853 457 1 Au 13 5 2 0 2 F dz2 2.353 -1 2 -1 13 + 6854 457 1 Au 14 5 2 1 2 F dxz 2.353 -1 2 -1 14 + 6855 457 1 Au 15 5 2 2 2 F dx2-y2 2.353 -1 2 -1 15 + 6856 458 1 Au 1 6 0 0 1 F s 6.557 -1 2 -1 16 + 6857 458 1 Au 2 6 0 0 2 F s 4.181 -1 2 -1 17 + 6858 458 1 Au 3 6 1 -1 1 F py 6.893 -1 2 -1 18 + 6859 458 1 Au 4 6 1 0 1 F pz 6.893 -1 2 -1 19 + 6860 458 1 Au 5 6 1 1 1 F px 6.893 -1 2 -1 20 + 6861 458 1 Au 6 5 2 -2 1 F dxy 6.237 -1 2 -1 21 + 6862 458 1 Au 7 5 2 -1 1 F dyz 6.237 -1 2 -1 22 + 6863 458 1 Au 8 5 2 0 1 F dz2 6.237 -1 2 -1 23 + 6864 458 1 Au 9 5 2 1 1 F dxz 6.237 -1 2 -1 24 + 6865 458 1 Au 10 5 2 2 1 F dx2-y2 6.237 -1 2 -1 25 + 6866 458 1 Au 11 5 2 -2 2 F dxy 2.353 -1 2 -1 26 + 6867 458 1 Au 12 5 2 -1 2 F dyz 2.353 -1 2 -1 27 + 6868 458 1 Au 13 5 2 0 2 F dz2 2.353 -1 2 -1 28 + 6869 458 1 Au 14 5 2 1 2 F dxz 2.353 -1 2 -1 29 + 6870 458 1 Au 15 5 2 2 2 F dx2-y2 2.353 -1 2 -1 30 + 6871 459 1 Au 1 6 0 0 1 F s 6.557 -1 2 -1 31 + 6872 459 1 Au 2 6 0 0 2 F s 4.181 -1 2 -1 32 + 6873 459 1 Au 3 6 1 -1 1 F py 6.893 -1 2 -1 33 + 6874 459 1 Au 4 6 1 0 1 F pz 6.893 -1 2 -1 34 + 6875 459 1 Au 5 6 1 1 1 F px 6.893 -1 2 -1 35 + 6876 459 1 Au 6 5 2 -2 1 F dxy 6.237 -1 2 -1 36 + 6877 459 1 Au 7 5 2 -1 1 F dyz 6.237 -1 2 -1 37 + 6878 459 1 Au 8 5 2 0 1 F dz2 6.237 -1 2 -1 38 + 6879 459 1 Au 9 5 2 1 1 F dxz 6.237 -1 2 -1 39 + 6880 459 1 Au 10 5 2 2 1 F dx2-y2 6.237 -1 2 -1 40 + 6881 459 1 Au 11 5 2 -2 2 F dxy 2.353 -1 2 -1 41 + 6882 459 1 Au 12 5 2 -1 2 F dyz 2.353 -1 2 -1 42 + 6883 459 1 Au 13 5 2 0 2 F dz2 2.353 -1 2 -1 43 + 6884 459 1 Au 14 5 2 1 2 F dxz 2.353 -1 2 -1 44 + 6885 459 1 Au 15 5 2 2 2 F dx2-y2 2.353 -1 2 -1 45 + 6886 460 1 Au 1 6 0 0 1 F s 6.557 -1 2 -1 46 + 6887 460 1 Au 2 6 0 0 2 F s 4.181 -1 2 -1 47 + 6888 460 1 Au 3 6 1 -1 1 F py 6.893 -1 2 -1 48 + 6889 460 1 Au 4 6 1 0 1 F pz 6.893 -1 2 -1 49 + 6890 460 1 Au 5 6 1 1 1 F px 6.893 -1 2 -1 50 + 6891 460 1 Au 6 5 2 -2 1 F dxy 6.237 -1 2 -1 51 + 6892 460 1 Au 7 5 2 -1 1 F dyz 6.237 -1 2 -1 52 + 6893 460 1 Au 8 5 2 0 1 F dz2 6.237 -1 2 -1 53 + 6894 460 1 Au 9 5 2 1 1 F dxz 6.237 -1 2 -1 54 + 6895 460 1 Au 10 5 2 2 1 F dx2-y2 6.237 -1 2 -1 55 + 6896 460 1 Au 11 5 2 -2 2 F dxy 2.353 -1 2 -1 56 + 6897 460 1 Au 12 5 2 -1 2 F dyz 2.353 -1 2 -1 57 + 6898 460 1 Au 13 5 2 0 2 F dz2 2.353 -1 2 -1 58 + 6899 460 1 Au 14 5 2 1 2 F dxz 2.353 -1 2 -1 59 + 6900 460 1 Au 15 5 2 2 2 F dx2-y2 2.353 -1 2 -1 60 + 6901 461 1 Au 1 6 0 0 1 F s 6.557 0 -2 -1 1 + 6902 461 1 Au 2 6 0 0 2 F s 4.181 0 -2 -1 2 + 6903 461 1 Au 3 6 1 -1 1 F py 6.893 0 -2 -1 3 + 6904 461 1 Au 4 6 1 0 1 F pz 6.893 0 -2 -1 4 + 6905 461 1 Au 5 6 1 1 1 F px 6.893 0 -2 -1 5 + 6906 461 1 Au 6 5 2 -2 1 F dxy 6.237 0 -2 -1 6 + 6907 461 1 Au 7 5 2 -1 1 F dyz 6.237 0 -2 -1 7 + 6908 461 1 Au 8 5 2 0 1 F dz2 6.237 0 -2 -1 8 + 6909 461 1 Au 9 5 2 1 1 F dxz 6.237 0 -2 -1 9 + 6910 461 1 Au 10 5 2 2 1 F dx2-y2 6.237 0 -2 -1 10 + 6911 461 1 Au 11 5 2 -2 2 F dxy 2.353 0 -2 -1 11 + 6912 461 1 Au 12 5 2 -1 2 F dyz 2.353 0 -2 -1 12 + 6913 461 1 Au 13 5 2 0 2 F dz2 2.353 0 -2 -1 13 + 6914 461 1 Au 14 5 2 1 2 F dxz 2.353 0 -2 -1 14 + 6915 461 1 Au 15 5 2 2 2 F dx2-y2 2.353 0 -2 -1 15 + 6916 462 1 Au 1 6 0 0 1 F s 6.557 0 -2 -1 16 + 6917 462 1 Au 2 6 0 0 2 F s 4.181 0 -2 -1 17 + 6918 462 1 Au 3 6 1 -1 1 F py 6.893 0 -2 -1 18 + 6919 462 1 Au 4 6 1 0 1 F pz 6.893 0 -2 -1 19 + 6920 462 1 Au 5 6 1 1 1 F px 6.893 0 -2 -1 20 + 6921 462 1 Au 6 5 2 -2 1 F dxy 6.237 0 -2 -1 21 + 6922 462 1 Au 7 5 2 -1 1 F dyz 6.237 0 -2 -1 22 + 6923 462 1 Au 8 5 2 0 1 F dz2 6.237 0 -2 -1 23 + 6924 462 1 Au 9 5 2 1 1 F dxz 6.237 0 -2 -1 24 + 6925 462 1 Au 10 5 2 2 1 F dx2-y2 6.237 0 -2 -1 25 + 6926 462 1 Au 11 5 2 -2 2 F dxy 2.353 0 -2 -1 26 + 6927 462 1 Au 12 5 2 -1 2 F dyz 2.353 0 -2 -1 27 + 6928 462 1 Au 13 5 2 0 2 F dz2 2.353 0 -2 -1 28 + 6929 462 1 Au 14 5 2 1 2 F dxz 2.353 0 -2 -1 29 + 6930 462 1 Au 15 5 2 2 2 F dx2-y2 2.353 0 -2 -1 30 + 6931 463 1 Au 1 6 0 0 1 F s 6.557 0 -2 -1 31 + 6932 463 1 Au 2 6 0 0 2 F s 4.181 0 -2 -1 32 + 6933 463 1 Au 3 6 1 -1 1 F py 6.893 0 -2 -1 33 + 6934 463 1 Au 4 6 1 0 1 F pz 6.893 0 -2 -1 34 + 6935 463 1 Au 5 6 1 1 1 F px 6.893 0 -2 -1 35 + 6936 463 1 Au 6 5 2 -2 1 F dxy 6.237 0 -2 -1 36 + 6937 463 1 Au 7 5 2 -1 1 F dyz 6.237 0 -2 -1 37 + 6938 463 1 Au 8 5 2 0 1 F dz2 6.237 0 -2 -1 38 + 6939 463 1 Au 9 5 2 1 1 F dxz 6.237 0 -2 -1 39 + 6940 463 1 Au 10 5 2 2 1 F dx2-y2 6.237 0 -2 -1 40 + 6941 463 1 Au 11 5 2 -2 2 F dxy 2.353 0 -2 -1 41 + 6942 463 1 Au 12 5 2 -1 2 F dyz 2.353 0 -2 -1 42 + 6943 463 1 Au 13 5 2 0 2 F dz2 2.353 0 -2 -1 43 + 6944 463 1 Au 14 5 2 1 2 F dxz 2.353 0 -2 -1 44 + 6945 463 1 Au 15 5 2 2 2 F dx2-y2 2.353 0 -2 -1 45 + 6946 464 1 Au 1 6 0 0 1 F s 6.557 0 -2 -1 46 + 6947 464 1 Au 2 6 0 0 2 F s 4.181 0 -2 -1 47 + 6948 464 1 Au 3 6 1 -1 1 F py 6.893 0 -2 -1 48 + 6949 464 1 Au 4 6 1 0 1 F pz 6.893 0 -2 -1 49 + 6950 464 1 Au 5 6 1 1 1 F px 6.893 0 -2 -1 50 + 6951 464 1 Au 6 5 2 -2 1 F dxy 6.237 0 -2 -1 51 + 6952 464 1 Au 7 5 2 -1 1 F dyz 6.237 0 -2 -1 52 + 6953 464 1 Au 8 5 2 0 1 F dz2 6.237 0 -2 -1 53 + 6954 464 1 Au 9 5 2 1 1 F dxz 6.237 0 -2 -1 54 + 6955 464 1 Au 10 5 2 2 1 F dx2-y2 6.237 0 -2 -1 55 + 6956 464 1 Au 11 5 2 -2 2 F dxy 2.353 0 -2 -1 56 + 6957 464 1 Au 12 5 2 -1 2 F dyz 2.353 0 -2 -1 57 + 6958 464 1 Au 13 5 2 0 2 F dz2 2.353 0 -2 -1 58 + 6959 464 1 Au 14 5 2 1 2 F dxz 2.353 0 -2 -1 59 + 6960 464 1 Au 15 5 2 2 2 F dx2-y2 2.353 0 -2 -1 60 + 6961 465 1 Au 1 6 0 0 1 F s 6.557 1 -2 -1 1 + 6962 465 1 Au 2 6 0 0 2 F s 4.181 1 -2 -1 2 + 6963 465 1 Au 3 6 1 -1 1 F py 6.893 1 -2 -1 3 + 6964 465 1 Au 4 6 1 0 1 F pz 6.893 1 -2 -1 4 + 6965 465 1 Au 5 6 1 1 1 F px 6.893 1 -2 -1 5 + 6966 465 1 Au 6 5 2 -2 1 F dxy 6.237 1 -2 -1 6 + 6967 465 1 Au 7 5 2 -1 1 F dyz 6.237 1 -2 -1 7 + 6968 465 1 Au 8 5 2 0 1 F dz2 6.237 1 -2 -1 8 + 6969 465 1 Au 9 5 2 1 1 F dxz 6.237 1 -2 -1 9 + 6970 465 1 Au 10 5 2 2 1 F dx2-y2 6.237 1 -2 -1 10 + 6971 465 1 Au 11 5 2 -2 2 F dxy 2.353 1 -2 -1 11 + 6972 465 1 Au 12 5 2 -1 2 F dyz 2.353 1 -2 -1 12 + 6973 465 1 Au 13 5 2 0 2 F dz2 2.353 1 -2 -1 13 + 6974 465 1 Au 14 5 2 1 2 F dxz 2.353 1 -2 -1 14 + 6975 465 1 Au 15 5 2 2 2 F dx2-y2 2.353 1 -2 -1 15 + 6976 466 1 Au 1 6 0 0 1 F s 6.557 1 -2 -1 16 + 6977 466 1 Au 2 6 0 0 2 F s 4.181 1 -2 -1 17 + 6978 466 1 Au 3 6 1 -1 1 F py 6.893 1 -2 -1 18 + 6979 466 1 Au 4 6 1 0 1 F pz 6.893 1 -2 -1 19 + 6980 466 1 Au 5 6 1 1 1 F px 6.893 1 -2 -1 20 + 6981 466 1 Au 6 5 2 -2 1 F dxy 6.237 1 -2 -1 21 + 6982 466 1 Au 7 5 2 -1 1 F dyz 6.237 1 -2 -1 22 + 6983 466 1 Au 8 5 2 0 1 F dz2 6.237 1 -2 -1 23 + 6984 466 1 Au 9 5 2 1 1 F dxz 6.237 1 -2 -1 24 + 6985 466 1 Au 10 5 2 2 1 F dx2-y2 6.237 1 -2 -1 25 + 6986 466 1 Au 11 5 2 -2 2 F dxy 2.353 1 -2 -1 26 + 6987 466 1 Au 12 5 2 -1 2 F dyz 2.353 1 -2 -1 27 + 6988 466 1 Au 13 5 2 0 2 F dz2 2.353 1 -2 -1 28 + 6989 466 1 Au 14 5 2 1 2 F dxz 2.353 1 -2 -1 29 + 6990 466 1 Au 15 5 2 2 2 F dx2-y2 2.353 1 -2 -1 30 + 6991 467 1 Au 1 6 0 0 1 F s 6.557 1 -2 -1 31 + 6992 467 1 Au 2 6 0 0 2 F s 4.181 1 -2 -1 32 + 6993 467 1 Au 3 6 1 -1 1 F py 6.893 1 -2 -1 33 + 6994 467 1 Au 4 6 1 0 1 F pz 6.893 1 -2 -1 34 + 6995 467 1 Au 5 6 1 1 1 F px 6.893 1 -2 -1 35 + 6996 467 1 Au 6 5 2 -2 1 F dxy 6.237 1 -2 -1 36 + 6997 467 1 Au 7 5 2 -1 1 F dyz 6.237 1 -2 -1 37 + 6998 467 1 Au 8 5 2 0 1 F dz2 6.237 1 -2 -1 38 + 6999 467 1 Au 9 5 2 1 1 F dxz 6.237 1 -2 -1 39 + 7000 467 1 Au 10 5 2 2 1 F dx2-y2 6.237 1 -2 -1 40 + 7001 467 1 Au 11 5 2 -2 2 F dxy 2.353 1 -2 -1 41 + 7002 467 1 Au 12 5 2 -1 2 F dyz 2.353 1 -2 -1 42 + 7003 467 1 Au 13 5 2 0 2 F dz2 2.353 1 -2 -1 43 + 7004 467 1 Au 14 5 2 1 2 F dxz 2.353 1 -2 -1 44 + 7005 467 1 Au 15 5 2 2 2 F dx2-y2 2.353 1 -2 -1 45 + 7006 468 1 Au 1 6 0 0 1 F s 6.557 1 -2 -1 46 + 7007 468 1 Au 2 6 0 0 2 F s 4.181 1 -2 -1 47 + 7008 468 1 Au 3 6 1 -1 1 F py 6.893 1 -2 -1 48 + 7009 468 1 Au 4 6 1 0 1 F pz 6.893 1 -2 -1 49 + 7010 468 1 Au 5 6 1 1 1 F px 6.893 1 -2 -1 50 + 7011 468 1 Au 6 5 2 -2 1 F dxy 6.237 1 -2 -1 51 + 7012 468 1 Au 7 5 2 -1 1 F dyz 6.237 1 -2 -1 52 + 7013 468 1 Au 8 5 2 0 1 F dz2 6.237 1 -2 -1 53 + 7014 468 1 Au 9 5 2 1 1 F dxz 6.237 1 -2 -1 54 + 7015 468 1 Au 10 5 2 2 1 F dx2-y2 6.237 1 -2 -1 55 + 7016 468 1 Au 11 5 2 -2 2 F dxy 2.353 1 -2 -1 56 + 7017 468 1 Au 12 5 2 -1 2 F dyz 2.353 1 -2 -1 57 + 7018 468 1 Au 13 5 2 0 2 F dz2 2.353 1 -2 -1 58 + 7019 468 1 Au 14 5 2 1 2 F dxz 2.353 1 -2 -1 59 + 7020 468 1 Au 15 5 2 2 2 F dx2-y2 2.353 1 -2 -1 60 + 7021 469 1 Au 1 6 0 0 1 F s 6.557 2 -2 -1 1 + 7022 469 1 Au 2 6 0 0 2 F s 4.181 2 -2 -1 2 + 7023 469 1 Au 3 6 1 -1 1 F py 6.893 2 -2 -1 3 + 7024 469 1 Au 4 6 1 0 1 F pz 6.893 2 -2 -1 4 + 7025 469 1 Au 5 6 1 1 1 F px 6.893 2 -2 -1 5 + 7026 469 1 Au 6 5 2 -2 1 F dxy 6.237 2 -2 -1 6 + 7027 469 1 Au 7 5 2 -1 1 F dyz 6.237 2 -2 -1 7 + 7028 469 1 Au 8 5 2 0 1 F dz2 6.237 2 -2 -1 8 + 7029 469 1 Au 9 5 2 1 1 F dxz 6.237 2 -2 -1 9 + 7030 469 1 Au 10 5 2 2 1 F dx2-y2 6.237 2 -2 -1 10 + 7031 469 1 Au 11 5 2 -2 2 F dxy 2.353 2 -2 -1 11 + 7032 469 1 Au 12 5 2 -1 2 F dyz 2.353 2 -2 -1 12 + 7033 469 1 Au 13 5 2 0 2 F dz2 2.353 2 -2 -1 13 + 7034 469 1 Au 14 5 2 1 2 F dxz 2.353 2 -2 -1 14 + 7035 469 1 Au 15 5 2 2 2 F dx2-y2 2.353 2 -2 -1 15 + 7036 470 1 Au 1 6 0 0 1 F s 6.557 2 -2 -1 16 + 7037 470 1 Au 2 6 0 0 2 F s 4.181 2 -2 -1 17 + 7038 470 1 Au 3 6 1 -1 1 F py 6.893 2 -2 -1 18 + 7039 470 1 Au 4 6 1 0 1 F pz 6.893 2 -2 -1 19 + 7040 470 1 Au 5 6 1 1 1 F px 6.893 2 -2 -1 20 + 7041 470 1 Au 6 5 2 -2 1 F dxy 6.237 2 -2 -1 21 + 7042 470 1 Au 7 5 2 -1 1 F dyz 6.237 2 -2 -1 22 + 7043 470 1 Au 8 5 2 0 1 F dz2 6.237 2 -2 -1 23 + 7044 470 1 Au 9 5 2 1 1 F dxz 6.237 2 -2 -1 24 + 7045 470 1 Au 10 5 2 2 1 F dx2-y2 6.237 2 -2 -1 25 + 7046 470 1 Au 11 5 2 -2 2 F dxy 2.353 2 -2 -1 26 + 7047 470 1 Au 12 5 2 -1 2 F dyz 2.353 2 -2 -1 27 + 7048 470 1 Au 13 5 2 0 2 F dz2 2.353 2 -2 -1 28 + 7049 470 1 Au 14 5 2 1 2 F dxz 2.353 2 -2 -1 29 + 7050 470 1 Au 15 5 2 2 2 F dx2-y2 2.353 2 -2 -1 30 + 7051 471 1 Au 1 6 0 0 1 F s 6.557 2 -2 -1 31 + 7052 471 1 Au 2 6 0 0 2 F s 4.181 2 -2 -1 32 + 7053 471 1 Au 3 6 1 -1 1 F py 6.893 2 -2 -1 33 + 7054 471 1 Au 4 6 1 0 1 F pz 6.893 2 -2 -1 34 + 7055 471 1 Au 5 6 1 1 1 F px 6.893 2 -2 -1 35 + 7056 471 1 Au 6 5 2 -2 1 F dxy 6.237 2 -2 -1 36 + 7057 471 1 Au 7 5 2 -1 1 F dyz 6.237 2 -2 -1 37 + 7058 471 1 Au 8 5 2 0 1 F dz2 6.237 2 -2 -1 38 + 7059 471 1 Au 9 5 2 1 1 F dxz 6.237 2 -2 -1 39 + 7060 471 1 Au 10 5 2 2 1 F dx2-y2 6.237 2 -2 -1 40 + 7061 471 1 Au 11 5 2 -2 2 F dxy 2.353 2 -2 -1 41 + 7062 471 1 Au 12 5 2 -1 2 F dyz 2.353 2 -2 -1 42 + 7063 471 1 Au 13 5 2 0 2 F dz2 2.353 2 -2 -1 43 + 7064 471 1 Au 14 5 2 1 2 F dxz 2.353 2 -2 -1 44 + 7065 471 1 Au 15 5 2 2 2 F dx2-y2 2.353 2 -2 -1 45 + 7066 472 1 Au 1 6 0 0 1 F s 6.557 2 -2 -1 46 + 7067 472 1 Au 2 6 0 0 2 F s 4.181 2 -2 -1 47 + 7068 472 1 Au 3 6 1 -1 1 F py 6.893 2 -2 -1 48 + 7069 472 1 Au 4 6 1 0 1 F pz 6.893 2 -2 -1 49 + 7070 472 1 Au 5 6 1 1 1 F px 6.893 2 -2 -1 50 + 7071 472 1 Au 6 5 2 -2 1 F dxy 6.237 2 -2 -1 51 + 7072 472 1 Au 7 5 2 -1 1 F dyz 6.237 2 -2 -1 52 + 7073 472 1 Au 8 5 2 0 1 F dz2 6.237 2 -2 -1 53 + 7074 472 1 Au 9 5 2 1 1 F dxz 6.237 2 -2 -1 54 + 7075 472 1 Au 10 5 2 2 1 F dx2-y2 6.237 2 -2 -1 55 + 7076 472 1 Au 11 5 2 -2 2 F dxy 2.353 2 -2 -1 56 + 7077 472 1 Au 12 5 2 -1 2 F dyz 2.353 2 -2 -1 57 + 7078 472 1 Au 13 5 2 0 2 F dz2 2.353 2 -2 -1 58 + 7079 472 1 Au 14 5 2 1 2 F dxz 2.353 2 -2 -1 59 + 7080 472 1 Au 15 5 2 2 2 F dx2-y2 2.353 2 -2 -1 60 + 7081 473 1 Au 1 6 0 0 1 F s 6.557 -2 -2 -1 1 + 7082 473 1 Au 2 6 0 0 2 F s 4.181 -2 -2 -1 2 + 7083 473 1 Au 3 6 1 -1 1 F py 6.893 -2 -2 -1 3 + 7084 473 1 Au 4 6 1 0 1 F pz 6.893 -2 -2 -1 4 + 7085 473 1 Au 5 6 1 1 1 F px 6.893 -2 -2 -1 5 + 7086 473 1 Au 6 5 2 -2 1 F dxy 6.237 -2 -2 -1 6 + 7087 473 1 Au 7 5 2 -1 1 F dyz 6.237 -2 -2 -1 7 + 7088 473 1 Au 8 5 2 0 1 F dz2 6.237 -2 -2 -1 8 + 7089 473 1 Au 9 5 2 1 1 F dxz 6.237 -2 -2 -1 9 + 7090 473 1 Au 10 5 2 2 1 F dx2-y2 6.237 -2 -2 -1 10 + 7091 473 1 Au 11 5 2 -2 2 F dxy 2.353 -2 -2 -1 11 + 7092 473 1 Au 12 5 2 -1 2 F dyz 2.353 -2 -2 -1 12 + 7093 473 1 Au 13 5 2 0 2 F dz2 2.353 -2 -2 -1 13 + 7094 473 1 Au 14 5 2 1 2 F dxz 2.353 -2 -2 -1 14 + 7095 473 1 Au 15 5 2 2 2 F dx2-y2 2.353 -2 -2 -1 15 + 7096 474 1 Au 1 6 0 0 1 F s 6.557 -2 -2 -1 16 + 7097 474 1 Au 2 6 0 0 2 F s 4.181 -2 -2 -1 17 + 7098 474 1 Au 3 6 1 -1 1 F py 6.893 -2 -2 -1 18 + 7099 474 1 Au 4 6 1 0 1 F pz 6.893 -2 -2 -1 19 + 7100 474 1 Au 5 6 1 1 1 F px 6.893 -2 -2 -1 20 + 7101 474 1 Au 6 5 2 -2 1 F dxy 6.237 -2 -2 -1 21 + 7102 474 1 Au 7 5 2 -1 1 F dyz 6.237 -2 -2 -1 22 + 7103 474 1 Au 8 5 2 0 1 F dz2 6.237 -2 -2 -1 23 + 7104 474 1 Au 9 5 2 1 1 F dxz 6.237 -2 -2 -1 24 + 7105 474 1 Au 10 5 2 2 1 F dx2-y2 6.237 -2 -2 -1 25 + 7106 474 1 Au 11 5 2 -2 2 F dxy 2.353 -2 -2 -1 26 + 7107 474 1 Au 12 5 2 -1 2 F dyz 2.353 -2 -2 -1 27 + 7108 474 1 Au 13 5 2 0 2 F dz2 2.353 -2 -2 -1 28 + 7109 474 1 Au 14 5 2 1 2 F dxz 2.353 -2 -2 -1 29 + 7110 474 1 Au 15 5 2 2 2 F dx2-y2 2.353 -2 -2 -1 30 + 7111 475 1 Au 1 6 0 0 1 F s 6.557 -2 -2 -1 31 + 7112 475 1 Au 2 6 0 0 2 F s 4.181 -2 -2 -1 32 + 7113 475 1 Au 3 6 1 -1 1 F py 6.893 -2 -2 -1 33 + 7114 475 1 Au 4 6 1 0 1 F pz 6.893 -2 -2 -1 34 + 7115 475 1 Au 5 6 1 1 1 F px 6.893 -2 -2 -1 35 + 7116 475 1 Au 6 5 2 -2 1 F dxy 6.237 -2 -2 -1 36 + 7117 475 1 Au 7 5 2 -1 1 F dyz 6.237 -2 -2 -1 37 + 7118 475 1 Au 8 5 2 0 1 F dz2 6.237 -2 -2 -1 38 + 7119 475 1 Au 9 5 2 1 1 F dxz 6.237 -2 -2 -1 39 + 7120 475 1 Au 10 5 2 2 1 F dx2-y2 6.237 -2 -2 -1 40 + 7121 475 1 Au 11 5 2 -2 2 F dxy 2.353 -2 -2 -1 41 + 7122 475 1 Au 12 5 2 -1 2 F dyz 2.353 -2 -2 -1 42 + 7123 475 1 Au 13 5 2 0 2 F dz2 2.353 -2 -2 -1 43 + 7124 475 1 Au 14 5 2 1 2 F dxz 2.353 -2 -2 -1 44 + 7125 475 1 Au 15 5 2 2 2 F dx2-y2 2.353 -2 -2 -1 45 + 7126 476 1 Au 1 6 0 0 1 F s 6.557 -2 -2 -1 46 + 7127 476 1 Au 2 6 0 0 2 F s 4.181 -2 -2 -1 47 + 7128 476 1 Au 3 6 1 -1 1 F py 6.893 -2 -2 -1 48 + 7129 476 1 Au 4 6 1 0 1 F pz 6.893 -2 -2 -1 49 + 7130 476 1 Au 5 6 1 1 1 F px 6.893 -2 -2 -1 50 + 7131 476 1 Au 6 5 2 -2 1 F dxy 6.237 -2 -2 -1 51 + 7132 476 1 Au 7 5 2 -1 1 F dyz 6.237 -2 -2 -1 52 + 7133 476 1 Au 8 5 2 0 1 F dz2 6.237 -2 -2 -1 53 + 7134 476 1 Au 9 5 2 1 1 F dxz 6.237 -2 -2 -1 54 + 7135 476 1 Au 10 5 2 2 1 F dx2-y2 6.237 -2 -2 -1 55 + 7136 476 1 Au 11 5 2 -2 2 F dxy 2.353 -2 -2 -1 56 + 7137 476 1 Au 12 5 2 -1 2 F dyz 2.353 -2 -2 -1 57 + 7138 476 1 Au 13 5 2 0 2 F dz2 2.353 -2 -2 -1 58 + 7139 476 1 Au 14 5 2 1 2 F dxz 2.353 -2 -2 -1 59 + 7140 476 1 Au 15 5 2 2 2 F dx2-y2 2.353 -2 -2 -1 60 + 7141 477 1 Au 1 6 0 0 1 F s 6.557 -1 -2 -1 1 + 7142 477 1 Au 2 6 0 0 2 F s 4.181 -1 -2 -1 2 + 7143 477 1 Au 3 6 1 -1 1 F py 6.893 -1 -2 -1 3 + 7144 477 1 Au 4 6 1 0 1 F pz 6.893 -1 -2 -1 4 + 7145 477 1 Au 5 6 1 1 1 F px 6.893 -1 -2 -1 5 + 7146 477 1 Au 6 5 2 -2 1 F dxy 6.237 -1 -2 -1 6 + 7147 477 1 Au 7 5 2 -1 1 F dyz 6.237 -1 -2 -1 7 + 7148 477 1 Au 8 5 2 0 1 F dz2 6.237 -1 -2 -1 8 + 7149 477 1 Au 9 5 2 1 1 F dxz 6.237 -1 -2 -1 9 + 7150 477 1 Au 10 5 2 2 1 F dx2-y2 6.237 -1 -2 -1 10 + 7151 477 1 Au 11 5 2 -2 2 F dxy 2.353 -1 -2 -1 11 + 7152 477 1 Au 12 5 2 -1 2 F dyz 2.353 -1 -2 -1 12 + 7153 477 1 Au 13 5 2 0 2 F dz2 2.353 -1 -2 -1 13 + 7154 477 1 Au 14 5 2 1 2 F dxz 2.353 -1 -2 -1 14 + 7155 477 1 Au 15 5 2 2 2 F dx2-y2 2.353 -1 -2 -1 15 + 7156 478 1 Au 1 6 0 0 1 F s 6.557 -1 -2 -1 16 + 7157 478 1 Au 2 6 0 0 2 F s 4.181 -1 -2 -1 17 + 7158 478 1 Au 3 6 1 -1 1 F py 6.893 -1 -2 -1 18 + 7159 478 1 Au 4 6 1 0 1 F pz 6.893 -1 -2 -1 19 + 7160 478 1 Au 5 6 1 1 1 F px 6.893 -1 -2 -1 20 + 7161 478 1 Au 6 5 2 -2 1 F dxy 6.237 -1 -2 -1 21 + 7162 478 1 Au 7 5 2 -1 1 F dyz 6.237 -1 -2 -1 22 + 7163 478 1 Au 8 5 2 0 1 F dz2 6.237 -1 -2 -1 23 + 7164 478 1 Au 9 5 2 1 1 F dxz 6.237 -1 -2 -1 24 + 7165 478 1 Au 10 5 2 2 1 F dx2-y2 6.237 -1 -2 -1 25 + 7166 478 1 Au 11 5 2 -2 2 F dxy 2.353 -1 -2 -1 26 + 7167 478 1 Au 12 5 2 -1 2 F dyz 2.353 -1 -2 -1 27 + 7168 478 1 Au 13 5 2 0 2 F dz2 2.353 -1 -2 -1 28 + 7169 478 1 Au 14 5 2 1 2 F dxz 2.353 -1 -2 -1 29 + 7170 478 1 Au 15 5 2 2 2 F dx2-y2 2.353 -1 -2 -1 30 + 7171 479 1 Au 1 6 0 0 1 F s 6.557 -1 -2 -1 31 + 7172 479 1 Au 2 6 0 0 2 F s 4.181 -1 -2 -1 32 + 7173 479 1 Au 3 6 1 -1 1 F py 6.893 -1 -2 -1 33 + 7174 479 1 Au 4 6 1 0 1 F pz 6.893 -1 -2 -1 34 + 7175 479 1 Au 5 6 1 1 1 F px 6.893 -1 -2 -1 35 + 7176 479 1 Au 6 5 2 -2 1 F dxy 6.237 -1 -2 -1 36 + 7177 479 1 Au 7 5 2 -1 1 F dyz 6.237 -1 -2 -1 37 + 7178 479 1 Au 8 5 2 0 1 F dz2 6.237 -1 -2 -1 38 + 7179 479 1 Au 9 5 2 1 1 F dxz 6.237 -1 -2 -1 39 + 7180 479 1 Au 10 5 2 2 1 F dx2-y2 6.237 -1 -2 -1 40 + 7181 479 1 Au 11 5 2 -2 2 F dxy 2.353 -1 -2 -1 41 + 7182 479 1 Au 12 5 2 -1 2 F dyz 2.353 -1 -2 -1 42 + 7183 479 1 Au 13 5 2 0 2 F dz2 2.353 -1 -2 -1 43 + 7184 479 1 Au 14 5 2 1 2 F dxz 2.353 -1 -2 -1 44 + 7185 479 1 Au 15 5 2 2 2 F dx2-y2 2.353 -1 -2 -1 45 + 7186 480 1 Au 1 6 0 0 1 F s 6.557 -1 -2 -1 46 + 7187 480 1 Au 2 6 0 0 2 F s 4.181 -1 -2 -1 47 + 7188 480 1 Au 3 6 1 -1 1 F py 6.893 -1 -2 -1 48 + 7189 480 1 Au 4 6 1 0 1 F pz 6.893 -1 -2 -1 49 + 7190 480 1 Au 5 6 1 1 1 F px 6.893 -1 -2 -1 50 + 7191 480 1 Au 6 5 2 -2 1 F dxy 6.237 -1 -2 -1 51 + 7192 480 1 Au 7 5 2 -1 1 F dyz 6.237 -1 -2 -1 52 + 7193 480 1 Au 8 5 2 0 1 F dz2 6.237 -1 -2 -1 53 + 7194 480 1 Au 9 5 2 1 1 F dxz 6.237 -1 -2 -1 54 + 7195 480 1 Au 10 5 2 2 1 F dx2-y2 6.237 -1 -2 -1 55 + 7196 480 1 Au 11 5 2 -2 2 F dxy 2.353 -1 -2 -1 56 + 7197 480 1 Au 12 5 2 -1 2 F dyz 2.353 -1 -2 -1 57 + 7198 480 1 Au 13 5 2 0 2 F dz2 2.353 -1 -2 -1 58 + 7199 480 1 Au 14 5 2 1 2 F dxz 2.353 -1 -2 -1 59 + 7200 480 1 Au 15 5 2 2 2 F dx2-y2 2.353 -1 -2 -1 60 + 7201 481 1 Au 1 6 0 0 1 F s 6.557 0 -1 -1 1 + 7202 481 1 Au 2 6 0 0 2 F s 4.181 0 -1 -1 2 + 7203 481 1 Au 3 6 1 -1 1 F py 6.893 0 -1 -1 3 + 7204 481 1 Au 4 6 1 0 1 F pz 6.893 0 -1 -1 4 + 7205 481 1 Au 5 6 1 1 1 F px 6.893 0 -1 -1 5 + 7206 481 1 Au 6 5 2 -2 1 F dxy 6.237 0 -1 -1 6 + 7207 481 1 Au 7 5 2 -1 1 F dyz 6.237 0 -1 -1 7 + 7208 481 1 Au 8 5 2 0 1 F dz2 6.237 0 -1 -1 8 + 7209 481 1 Au 9 5 2 1 1 F dxz 6.237 0 -1 -1 9 + 7210 481 1 Au 10 5 2 2 1 F dx2-y2 6.237 0 -1 -1 10 + 7211 481 1 Au 11 5 2 -2 2 F dxy 2.353 0 -1 -1 11 + 7212 481 1 Au 12 5 2 -1 2 F dyz 2.353 0 -1 -1 12 + 7213 481 1 Au 13 5 2 0 2 F dz2 2.353 0 -1 -1 13 + 7214 481 1 Au 14 5 2 1 2 F dxz 2.353 0 -1 -1 14 + 7215 481 1 Au 15 5 2 2 2 F dx2-y2 2.353 0 -1 -1 15 + 7216 482 1 Au 1 6 0 0 1 F s 6.557 0 -1 -1 16 + 7217 482 1 Au 2 6 0 0 2 F s 4.181 0 -1 -1 17 + 7218 482 1 Au 3 6 1 -1 1 F py 6.893 0 -1 -1 18 + 7219 482 1 Au 4 6 1 0 1 F pz 6.893 0 -1 -1 19 + 7220 482 1 Au 5 6 1 1 1 F px 6.893 0 -1 -1 20 + 7221 482 1 Au 6 5 2 -2 1 F dxy 6.237 0 -1 -1 21 + 7222 482 1 Au 7 5 2 -1 1 F dyz 6.237 0 -1 -1 22 + 7223 482 1 Au 8 5 2 0 1 F dz2 6.237 0 -1 -1 23 + 7224 482 1 Au 9 5 2 1 1 F dxz 6.237 0 -1 -1 24 + 7225 482 1 Au 10 5 2 2 1 F dx2-y2 6.237 0 -1 -1 25 + 7226 482 1 Au 11 5 2 -2 2 F dxy 2.353 0 -1 -1 26 + 7227 482 1 Au 12 5 2 -1 2 F dyz 2.353 0 -1 -1 27 + 7228 482 1 Au 13 5 2 0 2 F dz2 2.353 0 -1 -1 28 + 7229 482 1 Au 14 5 2 1 2 F dxz 2.353 0 -1 -1 29 + 7230 482 1 Au 15 5 2 2 2 F dx2-y2 2.353 0 -1 -1 30 + 7231 483 1 Au 1 6 0 0 1 F s 6.557 0 -1 -1 31 + 7232 483 1 Au 2 6 0 0 2 F s 4.181 0 -1 -1 32 + 7233 483 1 Au 3 6 1 -1 1 F py 6.893 0 -1 -1 33 + 7234 483 1 Au 4 6 1 0 1 F pz 6.893 0 -1 -1 34 + 7235 483 1 Au 5 6 1 1 1 F px 6.893 0 -1 -1 35 + 7236 483 1 Au 6 5 2 -2 1 F dxy 6.237 0 -1 -1 36 + 7237 483 1 Au 7 5 2 -1 1 F dyz 6.237 0 -1 -1 37 + 7238 483 1 Au 8 5 2 0 1 F dz2 6.237 0 -1 -1 38 + 7239 483 1 Au 9 5 2 1 1 F dxz 6.237 0 -1 -1 39 + 7240 483 1 Au 10 5 2 2 1 F dx2-y2 6.237 0 -1 -1 40 + 7241 483 1 Au 11 5 2 -2 2 F dxy 2.353 0 -1 -1 41 + 7242 483 1 Au 12 5 2 -1 2 F dyz 2.353 0 -1 -1 42 + 7243 483 1 Au 13 5 2 0 2 F dz2 2.353 0 -1 -1 43 + 7244 483 1 Au 14 5 2 1 2 F dxz 2.353 0 -1 -1 44 + 7245 483 1 Au 15 5 2 2 2 F dx2-y2 2.353 0 -1 -1 45 + 7246 484 1 Au 1 6 0 0 1 F s 6.557 0 -1 -1 46 + 7247 484 1 Au 2 6 0 0 2 F s 4.181 0 -1 -1 47 + 7248 484 1 Au 3 6 1 -1 1 F py 6.893 0 -1 -1 48 + 7249 484 1 Au 4 6 1 0 1 F pz 6.893 0 -1 -1 49 + 7250 484 1 Au 5 6 1 1 1 F px 6.893 0 -1 -1 50 + 7251 484 1 Au 6 5 2 -2 1 F dxy 6.237 0 -1 -1 51 + 7252 484 1 Au 7 5 2 -1 1 F dyz 6.237 0 -1 -1 52 + 7253 484 1 Au 8 5 2 0 1 F dz2 6.237 0 -1 -1 53 + 7254 484 1 Au 9 5 2 1 1 F dxz 6.237 0 -1 -1 54 + 7255 484 1 Au 10 5 2 2 1 F dx2-y2 6.237 0 -1 -1 55 + 7256 484 1 Au 11 5 2 -2 2 F dxy 2.353 0 -1 -1 56 + 7257 484 1 Au 12 5 2 -1 2 F dyz 2.353 0 -1 -1 57 + 7258 484 1 Au 13 5 2 0 2 F dz2 2.353 0 -1 -1 58 + 7259 484 1 Au 14 5 2 1 2 F dxz 2.353 0 -1 -1 59 + 7260 484 1 Au 15 5 2 2 2 F dx2-y2 2.353 0 -1 -1 60 + 7261 485 1 Au 1 6 0 0 1 F s 6.557 1 -1 -1 1 + 7262 485 1 Au 2 6 0 0 2 F s 4.181 1 -1 -1 2 + 7263 485 1 Au 3 6 1 -1 1 F py 6.893 1 -1 -1 3 + 7264 485 1 Au 4 6 1 0 1 F pz 6.893 1 -1 -1 4 + 7265 485 1 Au 5 6 1 1 1 F px 6.893 1 -1 -1 5 + 7266 485 1 Au 6 5 2 -2 1 F dxy 6.237 1 -1 -1 6 + 7267 485 1 Au 7 5 2 -1 1 F dyz 6.237 1 -1 -1 7 + 7268 485 1 Au 8 5 2 0 1 F dz2 6.237 1 -1 -1 8 + 7269 485 1 Au 9 5 2 1 1 F dxz 6.237 1 -1 -1 9 + 7270 485 1 Au 10 5 2 2 1 F dx2-y2 6.237 1 -1 -1 10 + 7271 485 1 Au 11 5 2 -2 2 F dxy 2.353 1 -1 -1 11 + 7272 485 1 Au 12 5 2 -1 2 F dyz 2.353 1 -1 -1 12 + 7273 485 1 Au 13 5 2 0 2 F dz2 2.353 1 -1 -1 13 + 7274 485 1 Au 14 5 2 1 2 F dxz 2.353 1 -1 -1 14 + 7275 485 1 Au 15 5 2 2 2 F dx2-y2 2.353 1 -1 -1 15 + 7276 486 1 Au 1 6 0 0 1 F s 6.557 1 -1 -1 16 + 7277 486 1 Au 2 6 0 0 2 F s 4.181 1 -1 -1 17 + 7278 486 1 Au 3 6 1 -1 1 F py 6.893 1 -1 -1 18 + 7279 486 1 Au 4 6 1 0 1 F pz 6.893 1 -1 -1 19 + 7280 486 1 Au 5 6 1 1 1 F px 6.893 1 -1 -1 20 + 7281 486 1 Au 6 5 2 -2 1 F dxy 6.237 1 -1 -1 21 + 7282 486 1 Au 7 5 2 -1 1 F dyz 6.237 1 -1 -1 22 + 7283 486 1 Au 8 5 2 0 1 F dz2 6.237 1 -1 -1 23 + 7284 486 1 Au 9 5 2 1 1 F dxz 6.237 1 -1 -1 24 + 7285 486 1 Au 10 5 2 2 1 F dx2-y2 6.237 1 -1 -1 25 + 7286 486 1 Au 11 5 2 -2 2 F dxy 2.353 1 -1 -1 26 + 7287 486 1 Au 12 5 2 -1 2 F dyz 2.353 1 -1 -1 27 + 7288 486 1 Au 13 5 2 0 2 F dz2 2.353 1 -1 -1 28 + 7289 486 1 Au 14 5 2 1 2 F dxz 2.353 1 -1 -1 29 + 7290 486 1 Au 15 5 2 2 2 F dx2-y2 2.353 1 -1 -1 30 + 7291 487 1 Au 1 6 0 0 1 F s 6.557 1 -1 -1 31 + 7292 487 1 Au 2 6 0 0 2 F s 4.181 1 -1 -1 32 + 7293 487 1 Au 3 6 1 -1 1 F py 6.893 1 -1 -1 33 + 7294 487 1 Au 4 6 1 0 1 F pz 6.893 1 -1 -1 34 + 7295 487 1 Au 5 6 1 1 1 F px 6.893 1 -1 -1 35 + 7296 487 1 Au 6 5 2 -2 1 F dxy 6.237 1 -1 -1 36 + 7297 487 1 Au 7 5 2 -1 1 F dyz 6.237 1 -1 -1 37 + 7298 487 1 Au 8 5 2 0 1 F dz2 6.237 1 -1 -1 38 + 7299 487 1 Au 9 5 2 1 1 F dxz 6.237 1 -1 -1 39 + 7300 487 1 Au 10 5 2 2 1 F dx2-y2 6.237 1 -1 -1 40 + 7301 487 1 Au 11 5 2 -2 2 F dxy 2.353 1 -1 -1 41 + 7302 487 1 Au 12 5 2 -1 2 F dyz 2.353 1 -1 -1 42 + 7303 487 1 Au 13 5 2 0 2 F dz2 2.353 1 -1 -1 43 + 7304 487 1 Au 14 5 2 1 2 F dxz 2.353 1 -1 -1 44 + 7305 487 1 Au 15 5 2 2 2 F dx2-y2 2.353 1 -1 -1 45 + 7306 488 1 Au 1 6 0 0 1 F s 6.557 1 -1 -1 46 + 7307 488 1 Au 2 6 0 0 2 F s 4.181 1 -1 -1 47 + 7308 488 1 Au 3 6 1 -1 1 F py 6.893 1 -1 -1 48 + 7309 488 1 Au 4 6 1 0 1 F pz 6.893 1 -1 -1 49 + 7310 488 1 Au 5 6 1 1 1 F px 6.893 1 -1 -1 50 + 7311 488 1 Au 6 5 2 -2 1 F dxy 6.237 1 -1 -1 51 + 7312 488 1 Au 7 5 2 -1 1 F dyz 6.237 1 -1 -1 52 + 7313 488 1 Au 8 5 2 0 1 F dz2 6.237 1 -1 -1 53 + 7314 488 1 Au 9 5 2 1 1 F dxz 6.237 1 -1 -1 54 + 7315 488 1 Au 10 5 2 2 1 F dx2-y2 6.237 1 -1 -1 55 + 7316 488 1 Au 11 5 2 -2 2 F dxy 2.353 1 -1 -1 56 + 7317 488 1 Au 12 5 2 -1 2 F dyz 2.353 1 -1 -1 57 + 7318 488 1 Au 13 5 2 0 2 F dz2 2.353 1 -1 -1 58 + 7319 488 1 Au 14 5 2 1 2 F dxz 2.353 1 -1 -1 59 + 7320 488 1 Au 15 5 2 2 2 F dx2-y2 2.353 1 -1 -1 60 + 7321 489 1 Au 1 6 0 0 1 F s 6.557 2 -1 -1 1 + 7322 489 1 Au 2 6 0 0 2 F s 4.181 2 -1 -1 2 + 7323 489 1 Au 3 6 1 -1 1 F py 6.893 2 -1 -1 3 + 7324 489 1 Au 4 6 1 0 1 F pz 6.893 2 -1 -1 4 + 7325 489 1 Au 5 6 1 1 1 F px 6.893 2 -1 -1 5 + 7326 489 1 Au 6 5 2 -2 1 F dxy 6.237 2 -1 -1 6 + 7327 489 1 Au 7 5 2 -1 1 F dyz 6.237 2 -1 -1 7 + 7328 489 1 Au 8 5 2 0 1 F dz2 6.237 2 -1 -1 8 + 7329 489 1 Au 9 5 2 1 1 F dxz 6.237 2 -1 -1 9 + 7330 489 1 Au 10 5 2 2 1 F dx2-y2 6.237 2 -1 -1 10 + 7331 489 1 Au 11 5 2 -2 2 F dxy 2.353 2 -1 -1 11 + 7332 489 1 Au 12 5 2 -1 2 F dyz 2.353 2 -1 -1 12 + 7333 489 1 Au 13 5 2 0 2 F dz2 2.353 2 -1 -1 13 + 7334 489 1 Au 14 5 2 1 2 F dxz 2.353 2 -1 -1 14 + 7335 489 1 Au 15 5 2 2 2 F dx2-y2 2.353 2 -1 -1 15 + 7336 490 1 Au 1 6 0 0 1 F s 6.557 2 -1 -1 16 + 7337 490 1 Au 2 6 0 0 2 F s 4.181 2 -1 -1 17 + 7338 490 1 Au 3 6 1 -1 1 F py 6.893 2 -1 -1 18 + 7339 490 1 Au 4 6 1 0 1 F pz 6.893 2 -1 -1 19 + 7340 490 1 Au 5 6 1 1 1 F px 6.893 2 -1 -1 20 + 7341 490 1 Au 6 5 2 -2 1 F dxy 6.237 2 -1 -1 21 + 7342 490 1 Au 7 5 2 -1 1 F dyz 6.237 2 -1 -1 22 + 7343 490 1 Au 8 5 2 0 1 F dz2 6.237 2 -1 -1 23 + 7344 490 1 Au 9 5 2 1 1 F dxz 6.237 2 -1 -1 24 + 7345 490 1 Au 10 5 2 2 1 F dx2-y2 6.237 2 -1 -1 25 + 7346 490 1 Au 11 5 2 -2 2 F dxy 2.353 2 -1 -1 26 + 7347 490 1 Au 12 5 2 -1 2 F dyz 2.353 2 -1 -1 27 + 7348 490 1 Au 13 5 2 0 2 F dz2 2.353 2 -1 -1 28 + 7349 490 1 Au 14 5 2 1 2 F dxz 2.353 2 -1 -1 29 + 7350 490 1 Au 15 5 2 2 2 F dx2-y2 2.353 2 -1 -1 30 + 7351 491 1 Au 1 6 0 0 1 F s 6.557 2 -1 -1 31 + 7352 491 1 Au 2 6 0 0 2 F s 4.181 2 -1 -1 32 + 7353 491 1 Au 3 6 1 -1 1 F py 6.893 2 -1 -1 33 + 7354 491 1 Au 4 6 1 0 1 F pz 6.893 2 -1 -1 34 + 7355 491 1 Au 5 6 1 1 1 F px 6.893 2 -1 -1 35 + 7356 491 1 Au 6 5 2 -2 1 F dxy 6.237 2 -1 -1 36 + 7357 491 1 Au 7 5 2 -1 1 F dyz 6.237 2 -1 -1 37 + 7358 491 1 Au 8 5 2 0 1 F dz2 6.237 2 -1 -1 38 + 7359 491 1 Au 9 5 2 1 1 F dxz 6.237 2 -1 -1 39 + 7360 491 1 Au 10 5 2 2 1 F dx2-y2 6.237 2 -1 -1 40 + 7361 491 1 Au 11 5 2 -2 2 F dxy 2.353 2 -1 -1 41 + 7362 491 1 Au 12 5 2 -1 2 F dyz 2.353 2 -1 -1 42 + 7363 491 1 Au 13 5 2 0 2 F dz2 2.353 2 -1 -1 43 + 7364 491 1 Au 14 5 2 1 2 F dxz 2.353 2 -1 -1 44 + 7365 491 1 Au 15 5 2 2 2 F dx2-y2 2.353 2 -1 -1 45 + 7366 492 1 Au 1 6 0 0 1 F s 6.557 2 -1 -1 46 + 7367 492 1 Au 2 6 0 0 2 F s 4.181 2 -1 -1 47 + 7368 492 1 Au 3 6 1 -1 1 F py 6.893 2 -1 -1 48 + 7369 492 1 Au 4 6 1 0 1 F pz 6.893 2 -1 -1 49 + 7370 492 1 Au 5 6 1 1 1 F px 6.893 2 -1 -1 50 + 7371 492 1 Au 6 5 2 -2 1 F dxy 6.237 2 -1 -1 51 + 7372 492 1 Au 7 5 2 -1 1 F dyz 6.237 2 -1 -1 52 + 7373 492 1 Au 8 5 2 0 1 F dz2 6.237 2 -1 -1 53 + 7374 492 1 Au 9 5 2 1 1 F dxz 6.237 2 -1 -1 54 + 7375 492 1 Au 10 5 2 2 1 F dx2-y2 6.237 2 -1 -1 55 + 7376 492 1 Au 11 5 2 -2 2 F dxy 2.353 2 -1 -1 56 + 7377 492 1 Au 12 5 2 -1 2 F dyz 2.353 2 -1 -1 57 + 7378 492 1 Au 13 5 2 0 2 F dz2 2.353 2 -1 -1 58 + 7379 492 1 Au 14 5 2 1 2 F dxz 2.353 2 -1 -1 59 + 7380 492 1 Au 15 5 2 2 2 F dx2-y2 2.353 2 -1 -1 60 + 7381 493 1 Au 1 6 0 0 1 F s 6.557 -2 -1 -1 1 + 7382 493 1 Au 2 6 0 0 2 F s 4.181 -2 -1 -1 2 + 7383 493 1 Au 3 6 1 -1 1 F py 6.893 -2 -1 -1 3 + 7384 493 1 Au 4 6 1 0 1 F pz 6.893 -2 -1 -1 4 + 7385 493 1 Au 5 6 1 1 1 F px 6.893 -2 -1 -1 5 + 7386 493 1 Au 6 5 2 -2 1 F dxy 6.237 -2 -1 -1 6 + 7387 493 1 Au 7 5 2 -1 1 F dyz 6.237 -2 -1 -1 7 + 7388 493 1 Au 8 5 2 0 1 F dz2 6.237 -2 -1 -1 8 + 7389 493 1 Au 9 5 2 1 1 F dxz 6.237 -2 -1 -1 9 + 7390 493 1 Au 10 5 2 2 1 F dx2-y2 6.237 -2 -1 -1 10 + 7391 493 1 Au 11 5 2 -2 2 F dxy 2.353 -2 -1 -1 11 + 7392 493 1 Au 12 5 2 -1 2 F dyz 2.353 -2 -1 -1 12 + 7393 493 1 Au 13 5 2 0 2 F dz2 2.353 -2 -1 -1 13 + 7394 493 1 Au 14 5 2 1 2 F dxz 2.353 -2 -1 -1 14 + 7395 493 1 Au 15 5 2 2 2 F dx2-y2 2.353 -2 -1 -1 15 + 7396 494 1 Au 1 6 0 0 1 F s 6.557 -2 -1 -1 16 + 7397 494 1 Au 2 6 0 0 2 F s 4.181 -2 -1 -1 17 + 7398 494 1 Au 3 6 1 -1 1 F py 6.893 -2 -1 -1 18 + 7399 494 1 Au 4 6 1 0 1 F pz 6.893 -2 -1 -1 19 + 7400 494 1 Au 5 6 1 1 1 F px 6.893 -2 -1 -1 20 + 7401 494 1 Au 6 5 2 -2 1 F dxy 6.237 -2 -1 -1 21 + 7402 494 1 Au 7 5 2 -1 1 F dyz 6.237 -2 -1 -1 22 + 7403 494 1 Au 8 5 2 0 1 F dz2 6.237 -2 -1 -1 23 + 7404 494 1 Au 9 5 2 1 1 F dxz 6.237 -2 -1 -1 24 + 7405 494 1 Au 10 5 2 2 1 F dx2-y2 6.237 -2 -1 -1 25 + 7406 494 1 Au 11 5 2 -2 2 F dxy 2.353 -2 -1 -1 26 + 7407 494 1 Au 12 5 2 -1 2 F dyz 2.353 -2 -1 -1 27 + 7408 494 1 Au 13 5 2 0 2 F dz2 2.353 -2 -1 -1 28 + 7409 494 1 Au 14 5 2 1 2 F dxz 2.353 -2 -1 -1 29 + 7410 494 1 Au 15 5 2 2 2 F dx2-y2 2.353 -2 -1 -1 30 + 7411 495 1 Au 1 6 0 0 1 F s 6.557 -2 -1 -1 31 + 7412 495 1 Au 2 6 0 0 2 F s 4.181 -2 -1 -1 32 + 7413 495 1 Au 3 6 1 -1 1 F py 6.893 -2 -1 -1 33 + 7414 495 1 Au 4 6 1 0 1 F pz 6.893 -2 -1 -1 34 + 7415 495 1 Au 5 6 1 1 1 F px 6.893 -2 -1 -1 35 + 7416 495 1 Au 6 5 2 -2 1 F dxy 6.237 -2 -1 -1 36 + 7417 495 1 Au 7 5 2 -1 1 F dyz 6.237 -2 -1 -1 37 + 7418 495 1 Au 8 5 2 0 1 F dz2 6.237 -2 -1 -1 38 + 7419 495 1 Au 9 5 2 1 1 F dxz 6.237 -2 -1 -1 39 + 7420 495 1 Au 10 5 2 2 1 F dx2-y2 6.237 -2 -1 -1 40 + 7421 495 1 Au 11 5 2 -2 2 F dxy 2.353 -2 -1 -1 41 + 7422 495 1 Au 12 5 2 -1 2 F dyz 2.353 -2 -1 -1 42 + 7423 495 1 Au 13 5 2 0 2 F dz2 2.353 -2 -1 -1 43 + 7424 495 1 Au 14 5 2 1 2 F dxz 2.353 -2 -1 -1 44 + 7425 495 1 Au 15 5 2 2 2 F dx2-y2 2.353 -2 -1 -1 45 + 7426 496 1 Au 1 6 0 0 1 F s 6.557 -2 -1 -1 46 + 7427 496 1 Au 2 6 0 0 2 F s 4.181 -2 -1 -1 47 + 7428 496 1 Au 3 6 1 -1 1 F py 6.893 -2 -1 -1 48 + 7429 496 1 Au 4 6 1 0 1 F pz 6.893 -2 -1 -1 49 + 7430 496 1 Au 5 6 1 1 1 F px 6.893 -2 -1 -1 50 + 7431 496 1 Au 6 5 2 -2 1 F dxy 6.237 -2 -1 -1 51 + 7432 496 1 Au 7 5 2 -1 1 F dyz 6.237 -2 -1 -1 52 + 7433 496 1 Au 8 5 2 0 1 F dz2 6.237 -2 -1 -1 53 + 7434 496 1 Au 9 5 2 1 1 F dxz 6.237 -2 -1 -1 54 + 7435 496 1 Au 10 5 2 2 1 F dx2-y2 6.237 -2 -1 -1 55 + 7436 496 1 Au 11 5 2 -2 2 F dxy 2.353 -2 -1 -1 56 + 7437 496 1 Au 12 5 2 -1 2 F dyz 2.353 -2 -1 -1 57 + 7438 496 1 Au 13 5 2 0 2 F dz2 2.353 -2 -1 -1 58 + 7439 496 1 Au 14 5 2 1 2 F dxz 2.353 -2 -1 -1 59 + 7440 496 1 Au 15 5 2 2 2 F dx2-y2 2.353 -2 -1 -1 60 + 7441 497 1 Au 1 6 0 0 1 F s 6.557 -1 -1 -1 1 + 7442 497 1 Au 2 6 0 0 2 F s 4.181 -1 -1 -1 2 + 7443 497 1 Au 3 6 1 -1 1 F py 6.893 -1 -1 -1 3 + 7444 497 1 Au 4 6 1 0 1 F pz 6.893 -1 -1 -1 4 + 7445 497 1 Au 5 6 1 1 1 F px 6.893 -1 -1 -1 5 + 7446 497 1 Au 6 5 2 -2 1 F dxy 6.237 -1 -1 -1 6 + 7447 497 1 Au 7 5 2 -1 1 F dyz 6.237 -1 -1 -1 7 + 7448 497 1 Au 8 5 2 0 1 F dz2 6.237 -1 -1 -1 8 + 7449 497 1 Au 9 5 2 1 1 F dxz 6.237 -1 -1 -1 9 + 7450 497 1 Au 10 5 2 2 1 F dx2-y2 6.237 -1 -1 -1 10 + 7451 497 1 Au 11 5 2 -2 2 F dxy 2.353 -1 -1 -1 11 + 7452 497 1 Au 12 5 2 -1 2 F dyz 2.353 -1 -1 -1 12 + 7453 497 1 Au 13 5 2 0 2 F dz2 2.353 -1 -1 -1 13 + 7454 497 1 Au 14 5 2 1 2 F dxz 2.353 -1 -1 -1 14 + 7455 497 1 Au 15 5 2 2 2 F dx2-y2 2.353 -1 -1 -1 15 + 7456 498 1 Au 1 6 0 0 1 F s 6.557 -1 -1 -1 16 + 7457 498 1 Au 2 6 0 0 2 F s 4.181 -1 -1 -1 17 + 7458 498 1 Au 3 6 1 -1 1 F py 6.893 -1 -1 -1 18 + 7459 498 1 Au 4 6 1 0 1 F pz 6.893 -1 -1 -1 19 + 7460 498 1 Au 5 6 1 1 1 F px 6.893 -1 -1 -1 20 + 7461 498 1 Au 6 5 2 -2 1 F dxy 6.237 -1 -1 -1 21 + 7462 498 1 Au 7 5 2 -1 1 F dyz 6.237 -1 -1 -1 22 + 7463 498 1 Au 8 5 2 0 1 F dz2 6.237 -1 -1 -1 23 + 7464 498 1 Au 9 5 2 1 1 F dxz 6.237 -1 -1 -1 24 + 7465 498 1 Au 10 5 2 2 1 F dx2-y2 6.237 -1 -1 -1 25 + 7466 498 1 Au 11 5 2 -2 2 F dxy 2.353 -1 -1 -1 26 + 7467 498 1 Au 12 5 2 -1 2 F dyz 2.353 -1 -1 -1 27 + 7468 498 1 Au 13 5 2 0 2 F dz2 2.353 -1 -1 -1 28 + 7469 498 1 Au 14 5 2 1 2 F dxz 2.353 -1 -1 -1 29 + 7470 498 1 Au 15 5 2 2 2 F dx2-y2 2.353 -1 -1 -1 30 + 7471 499 1 Au 1 6 0 0 1 F s 6.557 -1 -1 -1 31 + 7472 499 1 Au 2 6 0 0 2 F s 4.181 -1 -1 -1 32 + 7473 499 1 Au 3 6 1 -1 1 F py 6.893 -1 -1 -1 33 + 7474 499 1 Au 4 6 1 0 1 F pz 6.893 -1 -1 -1 34 + 7475 499 1 Au 5 6 1 1 1 F px 6.893 -1 -1 -1 35 + 7476 499 1 Au 6 5 2 -2 1 F dxy 6.237 -1 -1 -1 36 + 7477 499 1 Au 7 5 2 -1 1 F dyz 6.237 -1 -1 -1 37 + 7478 499 1 Au 8 5 2 0 1 F dz2 6.237 -1 -1 -1 38 + 7479 499 1 Au 9 5 2 1 1 F dxz 6.237 -1 -1 -1 39 + 7480 499 1 Au 10 5 2 2 1 F dx2-y2 6.237 -1 -1 -1 40 + 7481 499 1 Au 11 5 2 -2 2 F dxy 2.353 -1 -1 -1 41 + 7482 499 1 Au 12 5 2 -1 2 F dyz 2.353 -1 -1 -1 42 + 7483 499 1 Au 13 5 2 0 2 F dz2 2.353 -1 -1 -1 43 + 7484 499 1 Au 14 5 2 1 2 F dxz 2.353 -1 -1 -1 44 + 7485 499 1 Au 15 5 2 2 2 F dx2-y2 2.353 -1 -1 -1 45 + 7486 500 1 Au 1 6 0 0 1 F s 6.557 -1 -1 -1 46 + 7487 500 1 Au 2 6 0 0 2 F s 4.181 -1 -1 -1 47 + 7488 500 1 Au 3 6 1 -1 1 F py 6.893 -1 -1 -1 48 + 7489 500 1 Au 4 6 1 0 1 F pz 6.893 -1 -1 -1 49 + 7490 500 1 Au 5 6 1 1 1 F px 6.893 -1 -1 -1 50 + 7491 500 1 Au 6 5 2 -2 1 F dxy 6.237 -1 -1 -1 51 + 7492 500 1 Au 7 5 2 -1 1 F dyz 6.237 -1 -1 -1 52 + 7493 500 1 Au 8 5 2 0 1 F dz2 6.237 -1 -1 -1 53 + 7494 500 1 Au 9 5 2 1 1 F dxz 6.237 -1 -1 -1 54 + 7495 500 1 Au 10 5 2 2 1 F dx2-y2 6.237 -1 -1 -1 55 + 7496 500 1 Au 11 5 2 -2 2 F dxy 2.353 -1 -1 -1 56 + 7497 500 1 Au 12 5 2 -1 2 F dyz 2.353 -1 -1 -1 57 + 7498 500 1 Au 13 5 2 0 2 F dz2 2.353 -1 -1 -1 58 + 7499 500 1 Au 14 5 2 1 2 F dxz 2.353 -1 -1 -1 59 + 7500 500 1 Au 15 5 2 2 2 F dx2-y2 2.353 -1 -1 -1 60 + +Column codes: + io = Orbital index in supercell + ia = Atom to which orbital belongs + is = Atomic species index +spec = Atomic species label + iao = Orbital index within atom + n = Principal quantum number + l = Angular mumentum quantum number + m = Magnetic quantum number of (real) orbital: + m<0 => sin(m*phi), m>=0 => cos(m*phi) + z = Zeta index of orbital + p = Is this a polarization orbital? 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+************************** Dump of input data file **************************** +#SpinOrbit .true. +#NonCollinearSpin .true. +#SpinPolarized .true. +SystemName 1Au # Descriptive name of the system +SystemLabel Au_cell # Short name for naming files +%block ChemicalSpeciesLabel + 1 79 Au +%endblock ChemicalSpeciesLabel +%block Ps.lmax + Au 3 +%endblock Ps.lmax +%block PAO.Basis +Au 3 0.025 # Species label, number of l-shells + n=6 0 2 E 99.0 3.76 + 6.520 4.180 + 1.000 1.000 + n=6 1 1 E 54.3 3.96 + 6.90 + 1.000 + n=5 2 2 E 54.3 4.11 # n, l, Nzeta + 6.180 2.350 + 1.000 1.000 +%endblock PAO.Basis +#PAO.EnergyShift 100 meV +#PAO.BasisSize DZP +%block kgrid_Monkhorst_Pack + 10 0 0 0.0 + 0 10 0 0.0 + 0 0 10 0.0 +%endblock kgrid_Monkhorst_Pack +WriteKbands .true. +WriteBands .true. +BandLinesScale ReciprocalLatticeVectors +%block BandLines + 1 0.00000 0.00000 0.00000 \Gamma + 20 0.50000 0.00000 0.50000 X + 20 0.50000 0.25000 0.75000 W + 20 0.50000 0.50000 0.50000 L + 20 0.00000 0.00000 0.00000 \Gamma +%endblock BandLines +xc.functional GGA # Exchange-correlation functional +xc.authors PBE # Exchange-correlation version +MeshCutoff 250. Ry # Mesh cutoff. real space mesh +# SCF options +MaxSCFIterations 5000 # Maximum number of SCF iter +DM.MixingWeight 0.02 # New DM amount for next SCF cycle +DM.Tolerance 1.0E-5 # Tolerance in maximum difference + # between input and output DM +DM.UseSaveDM T # to use continuation files +DM.NumberPulay 6 +#SolutionMethod Diagon # OrderN or Diagon +ElectronicTemperature 25 meV # Temp. for Fermi smearing +# MD options +#SolutionMethod Transiesta +MD.TypeOfRun CG # Type of dynamics: +MD.NumCGsteps 0 # Number of CG steps for + # coordinate optimization +MD.MaxCGDispl 0.08 bohr # Maximum atomic displacement + # in one CG step (Bohr) +MD.MaxForceTol 0.03 eV/Ang # Tolerance in the maximum + # atomic force (Ry/Bohr) +MD.MaxStressTol 0.1 Gpa +WriteForces T +WriteCoorStep T +WriteMDhistory T +SaveHS True +TS.HS.Save True +SaveRHO T +WriteMullikenPop 1 +#MullikenInSCF T +SaveTotalPotential T +SaveElectrostaticPotential T +SaveDeltaRho T +#SlabDipoleCorrection T # compensate the dipole of the system at every iteration of the self-consistent cycle +%include STRUCT.fdf +************************** End of input data file ***************************** + +reinit: ----------------------------------------------------------------------- +reinit: System Name: 1Au +reinit: ----------------------------------------------------------------------- +reinit: System Label: Au_cell +reinit: ----------------------------------------------------------------------- + +initatom: Reading input for the pseudopotentials and atomic orbitals ---------- +Species number: 1 Atomic number: 79 Label: Au + + + ---- Processing specs for species: Au +Ground state valence configuration: 6s01 5d10 +Reading pseudopotential information in formatted form from Au.psf + +---- Pseudopotential check for Au + +Pseudopotential generated from a fully relativistic atomic calculation +There are spin-orbit semi-local pseudopotentials available + +Pseudized shells: +6s( 1.00) rc: 2.32 +6p( 0.00) rc: 2.32 +5d(10.00) rc: 1.29 +5f( 0.00) rc: 2.29 +Valence configuration for ps generation: (assumed as above) +relmxkb: Read Max KB Ang. Momentum= 3 for species Au + + +=============================================================================== +Au Z= 79 Mass= 196.97 Charge= 0.25000E-01 +Lmxo=2 Lmxkb= 3 BasisType=split Semic=F +L=0 Nsemic=0 Cnfigmx=6 + i=1 nzeta=2 polorb=0 (6s) + splnorm: 0.15000 + vcte: 99.000 + rinn: 3.7600 + qcoe: 0.0000 + qyuk: 0.0000 + qwid: 0.10000E-01 + rcs: 6.5200 4.1800 + lambdas: 1.0000 1.0000 +L=1 Nsemic=0 Cnfigmx=6 + i=1 nzeta=1 polorb=0 (6p) + splnorm: 0.15000 + vcte: 54.300 + rinn: 3.9600 + qcoe: 0.0000 + qyuk: 0.0000 + qwid: 0.10000E-01 + rcs: 6.9000 + lambdas: 1.0000 +L=2 Nsemic=0 Cnfigmx=5 + i=1 nzeta=2 polorb=0 (5d) + splnorm: 0.15000 + vcte: 54.300 + rinn: 4.1100 + qcoe: 0.0000 + qyuk: 0.0000 + qwid: 0.10000E-01 + rcs: 6.1800 2.3500 + lambdas: 1.0000 1.0000 +------------------------------------------------------------------------------- +L=0 Nkbl=1 erefs: 0.17977+309 +L=1 Nkbl=1 erefs: 0.17977+309 +L=2 Nkbl=1 erefs: 0.17977+309 +L=3 Nkbl=1 erefs: 0.17977+309 +=============================================================================== + + +atom: Called for Au (Z = 79) + +read_vps: Pseudopotential generation method: +read_vps: ATM3.3 Troullier-Martins +Valence charge in pseudo generation: 11.00000 + +xc_check: Exchange-correlation functional: +xc_check: GGA Perdew, Burke & Ernzerhof 1996 +V l=0 = -2*Zval/r beyond r= 2.8026 +V l=1 = -2*Zval/r beyond r= 2.8026 +V l=2 = -2*Zval/r beyond r= 2.8026 +V l=3 = -2*Zval/r beyond r= 2.8026 +All V_l potentials equal beyond r= 2.2946 +This should be close to max(r_c) in ps generation +All pots = -2*Zval/r beyond r= 2.8026 +Using small-core scheme (local charge) for Vlocal + +VLOCAL_FROM_CHLOCAL: 99.0% of the norm of Vloc inside 8.245 Ry +VLOCAL_FROM_CHLOCAL: 99.9% of the norm of Vloc inside 18.790 Ry +atom: Maximum radius forchloc: 2.76777 +atom: Maximum radius for r*vlocal+2*Zval: 2.56778 + new_kb_reference_orbitals = F + restricted_grid = T + Rmax_kb_default = 6.00000000000000 + KB.Rmax = 6.00000000000000 + nrwf, nrval, nrlimit = 975 1213 1213 + +KBgen: Kleinman-Bylander projectors: +GHOST: No ghost state for L = 0 + l= 0 rc= 3.297098 el= -0.421354 Ekb= 5.075952 kbcos= 0.277594 +GHOST: No ghost state for L = 1 + l= 1 rc= 3.466145 el= -0.056715 Ekb= 2.956957 kbcos= 0.209286 +GHOST: No ghost state for L = 2 + l= 2 rc= 2.873530 el= -0.508466 Ekb= -4.637559 kbcos= -0.642235 +GHOST: No ghost state for L = 3 + l= 3 rc= 3.927661 el= 0.003083 Ekb= -1.654990 kbcos= -0.011872 + +KBgen: Total number of Kleinman-Bylander projectors: 16 +atom: ------------------------------------------------------------------------- + +atom: SANKEY-TYPE ORBITALS: +atom: Selected multiple-zeta basis: split + +atom: basis set generated (by rescaling the valence charge) +atom: for a cation of charge 0.0250 + +SPLIT: Orbitals with angular momentum L= 0 + +SPLIT: Basis orbitals for state 6s + + izeta = 1 + lambda = 1.000000 + rc = 6.557093 + energy = -0.387918 + kinetic = 0.503766 + potential(screened) = -0.891684 + potential(ionic) = -8.999143 + + izeta = 2 + rmatch = 4.180976 + splitnorm = 0.498889 + energy = 0.451528 + kinetic = 1.606156 + potential(screened) = -1.154628 + potential(ionic) = -9.851312 + +SPLIT: Orbitals with angular momentum L= 1 + +SPLIT: Basis orbitals for state 6p + + izeta = 1 + lambda = 1.000000 + rc = 6.893284 + energy = 0.094293 + kinetic = 0.674943 + potential(screened) = -0.580650 + potential(ionic) = -7.564398 + +SPLIT: Orbitals with angular momentum L= 2 + +SPLIT: Basis orbitals for state 5d + + izeta = 1 + lambda = 1.000000 + rc = 6.237298 + energy = -0.531983 + kinetic = 4.978042 + potential(screened) = -5.510025 + potential(ionic) = -16.282674 + + izeta = 2 + rmatch = 2.352642 + splitnorm = 0.302916 + energy = 0.228296 + kinetic = 8.655099 + potential(screened) = -8.426803 + potential(ionic) = -20.600596 +atom: Total number of Sankey-type orbitals: 15 + +atm_pop: Valence configuration (for local Pseudopot. screening): + 6s( 1.00) + 6p( 0.00) + 5d(10.00) +Vna: chval, zval: 11.00000 11.00000 + +Vna: Cut-off radius for the neutral-atom potential: 6.557093 + +atom: _________________________________________________________________________ + +prinput: Basis input +* WARNING: This information might be incomplete!!! +---------------------------------------------------------- + +PAO.BasisType split + +%block ChemicalSpeciesLabel + 1 79 Au # Species index, atomic number, species label +%endblock ChemicalSpeciesLabel + +%block PAO.Basis # Define Basis set +# WARNING: This information might be incomplete!!! +Au 3 0.025 # Label, l-shells, ionic net charge + n=6 0 2 # n, l, Nzeta + 6.557 4.181 + 1.000 1.000 + n=6 1 1 # n, l, Nzeta + 6.893 + 1.000 + n=5 2 2 # n, l, Nzeta + 6.237 2.353 + 1.000 1.000 +%endblock PAO.Basis + +prinput: ---------------------------------------------------------------------- + + CH_OVERLAP: Z1= 10.9999980762609 ZVAL1= 11.0000000000000 + CH_OVERLAP: Z2= 10.9999980762609 ZVAL2= 11.0000000000000 +Dumping basis to NetCDF file Au.ion.nc +coor: Atomic-coordinates input format = Cartesian coordinates +coor: (in Angstroms) + +siesta: Atomic coordinates (Bohr) and species +siesta: 0.00000 0.00000 0.00000 1 1 +siesta: 0.00000 3.85344 3.85344 1 2 +siesta: 3.85344 0.00000 3.85344 1 3 +siesta: 3.85344 3.85344 0.00000 1 4 + +siesta: System type = bulk + +initatomlists: Number of atoms, orbitals, and projectors: 4 60 64 + +siesta: ******************** Simulation parameters **************************** +siesta: +siesta: The following are some of the parameters of the simulation. +siesta: A complete list of the parameters used, including default values, +siesta: can be found in file out.fdf +siesta: +redata: Spin configuration = none +redata: Number of spin components = 1 +redata: Time-Reversal Symmetry = T +redata: Spin spiral = F +redata: Long output = F +redata: Number of Atomic Species = 1 +redata: Charge density info will appear in .RHO file +redata: Write Mulliken Pop. = Atomic and Orbital charges +redata: Matel table size (NRTAB) = 1024 +redata: Mesh Cutoff = 250.0000 Ry +redata: Net charge of the system = 0.0000 |e| +redata: Min. number of SCF Iter = 0 +redata: Max. number of SCF Iter = 5000 +redata: SCF convergence failure will abort job +redata: SCF mix quantity = Hamiltonian +redata: Mix DM or H after convergence = F +redata: Recompute H after scf cycle = F +redata: Mix DM in first SCF step = T +redata: Write Pulay info on disk = F +redata: New DM Occupancy tolerance = 0.000000000001 +redata: No kicks to SCF +redata: DM Mixing Weight for Kicks = 0.5000 +redata: Require Harris convergence for SCF = F +redata: Harris energy tolerance for SCF = 0.000100 eV +redata: Require DM convergence for SCF = T +redata: DM tolerance for SCF = 0.000010 +redata: Require EDM convergence for SCF = F +redata: EDM tolerance for SCF = 0.001000 eV +redata: Require H convergence for SCF = T +redata: Hamiltonian tolerance for SCF = 0.001000 eV +redata: Require (free) Energy convergence for SCF = F +redata: (free) Energy tolerance for SCF = 0.000100 eV +redata: Using Saved Data (generic) = F +redata: Use continuation files for DM = T +redata: Neglect nonoverlap interactions = F +redata: Method of Calculation = Diagonalization +redata: Electronic Temperature = 290.1109 K +redata: Fix the spin of the system = F +redata: Max. number of TDED Iter = 1 +redata: Number of TDED substeps = 3 +redata: Dynamics option = Single-point calculation +mix.SCF: Pulay mixing = Pulay +mix.SCF: Variant = stable +mix.SCF: History steps = 6 +mix.SCF: Linear mixing weight = 0.020000 +mix.SCF: Mixing weight = 0.020000 +mix.SCF: SVD condition = 0.1000E-07 +redata: Save all siesta data in one NC = F +redata: *********************************************************************** + +%block SCF.Mixers + Pulay +%endblock SCF.Mixers + +%block SCF.Mixer.Pulay + # Mixing method + method pulay + variant stable + + # Mixing options + weight 0.0200 + weight.linear 0.0200 + history 6 +%endblock SCF.Mixer.Pulay + +DM_history_depth set to one: no extrapolation allowed by default for geometry relaxation +Size of DM history Fstack: 1 +Total number of electrons: 44.000000 +Total ionic charge: 44.000000 + +* ProcessorY, Blocksize: 7 2 + + +* Orbital distribution balance (max,min): 4 2 + +k-point displ. along 1 input, could be: 0.00 0.50 +k-point displ. along 2 input, could be: 0.00 0.50 +k-point displ. along 3 input, could be: 0.00 0.50 + Kpoints in: 600 . Kpoints trimmed: 560 + +siesta: k-grid: Number of k-points = 560 +siesta: k-points from Monkhorst-Pack grid +siesta: k-cutoff (effective) = 20.391 Ang +siesta: k-point supercell and displacements +siesta: k-grid: 10 0 0 0.000 +siesta: k-grid: 0 10 0 0.000 +siesta: k-grid: 0 0 10 0.000 + +diag: Algorithm = D&C +diag: Parallel over k = F +diag: Use parallel 2D distribution = T +diag: Parallel block-size = 2 +diag: Parallel distribution = 4 x 7 +diag: Used triangular part = Lower +diag: Absolute tolerance = 0.100E-15 +diag: Orthogonalization factor = 0.100E-05 +diag: Memory factor = 1.0000 +Using current reciprocal lattice vectors for BandLinesScale +Beware any cell changes by the end of the run +Using current reciprocal lattice vectors for BandLinesScale +Beware any cell changes by the end of the run + +superc: Internal auxiliary supercell: 5 x 5 x 5 = 125 +superc: Number of atoms, orbitals, and projectors: 500 7500 8000 + + +ts: ************************************************************** +ts: Save H and S matrices = T +ts: Save DM and EDM matrices = F +ts: Only save the overlap matrix S = F +ts: ************************************************************** + +************************ Begin: TS CHECKS AND WARNINGS ************************ +************************ End: TS CHECKS AND WARNINGS ************************** + + + ==================================== + Single-point calculation + ==================================== + +outcoor: Atomic coordinates (Ang): + 0.00000000 0.00000000 0.00000000 1 1 Au + 0.00000000 2.03915000 2.03915000 1 2 Au + 2.03915000 0.00000000 2.03915000 1 3 Au + 2.03915000 2.03915000 0.00000000 1 4 Au + +superc: Internal auxiliary supercell: 5 x 5 x 5 = 125 +superc: Number of atoms, orbitals, and projectors: 500 7500 8000 + +outcell: Unit cell vectors (Ang): + 4.078300 0.000000 0.000000 + 0.000000 4.078300 0.000000 + 0.000000 0.000000 4.078300 + +outcell: Cell vector modules (Ang) : 4.078300 4.078300 4.078300 +outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 90.0000 +outcell: Cell volume (Ang**3) : 67.8325 + + +refcount: 1> +new_DM -- step: 1 +Initializing Density Matrix... + +Attempting to read DM from file... Failed... +DM filled with atomic data: + + +refcount: 1> +No. of atoms with KB's overlaping orbs in proc 0. Max # of overlaps: 44 471 + +InitMesh: MESH = 40 x 40 x 40 = 64000 +InitMesh: Mesh cutoff (required, used) = 250.000 265.866 Ry +New grid distribution [1]: sub = 2 +New grid distribution [2]: sub = 2 +New grid distribution [3]: sub = 2 +Setting up quadratic distribution... + +stepf: Fermi-Dirac step function + +siesta: Program's energy decomposition (eV): +siesta: Ebs = -326.724807 +siesta: Eions = 5130.869512 +siesta: Ena = 393.905874 +siesta: Ekin = 2486.893260 +siesta: Enl = -913.173984 +siesta: Eso = 0.000000 +siesta: Edftu = 0.000000 +siesta: DEna = 94.961420 +siesta: DUscf = 7.678243 +siesta: DUext = 0.000000 +siesta: Exc = -562.831307 +siesta: eta*DQ = 0.000000 +siesta: Emadel = 0.000000 +siesta: Emeta = 0.000000 +siesta: Emolmec = 0.000000 +siesta: Ekinion = 0.000000 +siesta: Eharris = -3618.755424 +siesta: Etot = -3623.436005 +siesta: FreeEng = -3623.440740 + + iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) dHmax(eV) + scf: 1 -3618.755424 -3623.436005 -3623.440740 0.673632 -1.020342 4.321130 +timer: Routine,Calls,Time,% = IterSCF 1 8.242 90.80 + scf: 2 -3623.908199 -3623.673399 -3623.678268 0.003999 -1.068920 4.145041 + scf: 3 -3627.637518 -3626.384985 -3626.387268 0.094610 -1.985042 0.079333 + scf: 4 -3626.382974 -3626.385160 -3626.387387 0.003246 -1.957051 0.135456 + scf: 5 -3626.388228 -3626.386855 -3626.389056 0.006052 -2.021103 0.021989 + scf: 6 -3626.386669 -3626.386766 -3626.388965 0.000261 -2.018690 0.032689 + scf: 7 -3626.386986 -3626.386924 -3626.389130 0.000862 -2.026280 0.002114 +mix: Pulay -- inversion failed, > SVD [rank/size] 2 / 5 + scf: 8 -3626.386926 -3626.386925 -3626.389131 0.000054 -2.025767 0.000033 +mix: Pulay -- inversion failed, > SVD [rank/size] 3 / 5 + scf: 9 -3626.386925 -3626.386925 -3626.389131 0.000001 -2.025762 0.000003 + +SCF Convergence by DM+H criterion +max |DM_out - DM_in| : 0.0000007614 +max |H_out - H_in| (eV) : 0.0000029200 +SCF cycle converged after 9 iterations + +Using DM_out to compute the final energy and forces + E_bs from EDM: -279.710833422821 +No. of atoms with KB's overlaping orbs in proc 0. Max # of overlaps: 44 471 + +siesta: E_KS(eV) = -3626.3869 + +siesta: E_KS - E_eggbox = -3626.3869 + +siesta: Atomic forces (eV/Ang): + 1 0.000000 0.000000 0.000000 + 2 0.000000 -0.000000 -0.000000 + 3 -0.000000 0.000000 -0.000000 + 4 -0.000000 -0.000000 0.000000 +---------------------------------------- + Tot -0.000000 -0.000000 -0.000000 +---------------------------------------- + Max 0.000000 + Res 0.000000 sqrt( Sum f_i^2 / 3N ) +---------------------------------------- + Max 0.000000 constrained + +Stress tensor Voigt[x,y,z,yz,xz,xy] (kbar): -148.94 -148.94 -148.94 -0.00 -0.00 -0.00 +(Free)E + p*V (eV/cell) -3620.0836 +Target enthalpy (eV/cell) -3626.3891 + +mulliken: Atomic and Orbital Populations: + +Species: Au +Atom Qatom Qorb + 6s 6s 6py 6pz 6px 5dxy 5dyz 5dz2 + 5dxz 5dx2-y2 5dxy 5dyz 5dz2 5dxz 5dx2-y2 + 1 11.000 0.691 0.079 0.254 0.254 0.254 1.849 1.849 1.898 + 1.849 1.898 0.025 0.025 0.026 0.025 0.026 + 2 11.000 0.691 0.079 0.254 0.254 0.254 1.849 1.849 1.898 + 1.849 1.898 0.025 0.025 0.026 0.025 0.026 + 3 11.000 0.691 0.079 0.254 0.254 0.254 1.849 1.849 1.898 + 1.849 1.898 0.025 0.025 0.026 0.025 0.026 + 4 11.000 0.691 0.079 0.254 0.254 0.254 1.849 1.849 1.898 + 1.849 1.898 0.025 0.025 0.026 0.025 0.026 + +mulliken: Qtot = 44.000 +Computing bands... + +diag: Algorithm = D&C +diag: Parallel over k = F +diag: Use parallel 2D distribution = T +diag: Parallel block-size = 2 +diag: Parallel distribution = 4 x 7 +diag: Used triangular part = Lower +diag: Absolute tolerance = 0.100E-15 +diag: Orthogonalization factor = 0.100E-05 +diag: Memory factor = 1.0000 + +siesta: Band k vectors (Bohr**-1): + ik k + 1 0.000000 0.000000 0.000000 + 2 0.020382 0.000000 0.020382 + 3 0.040764 0.000000 0.040764 + 4 0.061145 0.000000 0.061145 + 5 0.081527 0.000000 0.081527 + 6 0.101909 0.000000 0.101909 + 7 0.122291 0.000000 0.122291 + 8 0.142672 0.000000 0.142672 + 9 0.163054 0.000000 0.163054 + 10 0.183436 0.000000 0.183436 + 11 0.203818 0.000000 0.203818 + 12 0.224199 0.000000 0.224199 + 13 0.244581 0.000000 0.244581 + 14 0.264963 0.000000 0.264963 + 15 0.285345 0.000000 0.285345 + 16 0.305726 0.000000 0.305726 + 17 0.326108 0.000000 0.326108 + 18 0.346490 0.000000 0.346490 + 19 0.366872 0.000000 0.366872 + 20 0.387253 0.000000 0.387253 + 21 0.407635 0.000000 0.407635 + 22 0.407635 0.010191 0.417826 + 23 0.407635 0.020382 0.428017 + 24 0.407635 0.030573 0.438208 + 25 0.407635 0.040764 0.448399 + 26 0.407635 0.050954 0.458590 + 27 0.407635 0.061145 0.468780 + 28 0.407635 0.071336 0.478971 + 29 0.407635 0.081527 0.489162 + 30 0.407635 0.091718 0.499353 + 31 0.407635 0.101909 0.509544 + 32 0.407635 0.112100 0.519735 + 33 0.407635 0.122291 0.529926 + 34 0.407635 0.132481 0.540117 + 35 0.407635 0.142672 0.550308 + 36 0.407635 0.152863 0.560498 + 37 0.407635 0.163054 0.570689 + 38 0.407635 0.173245 0.580880 + 39 0.407635 0.183436 0.591071 + 40 0.407635 0.193627 0.601262 + 41 0.407635 0.203818 0.611453 + 42 0.407635 0.214008 0.601262 + 43 0.407635 0.224199 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21.2839 21.2839 29.1075 29.1075 29.1075 31.2307 + 31.2307 31.2307 35.7211 38.9006 38.9006 38.9006 41.4073 41.4073 42.1171 45.2746 + 45.2746 55.2550 55.2550 55.2550 60.5532 60.5532 60.5532 60.7749 60.7749 60.7749 + 76 1 -11.4533 -8.9419 -8.9419 -8.9419 -8.6122 -8.6122 -8.6122 -6.9695 -6.6562 -6.6562 + -5.3578 -5.3578 -4.9207 -4.9207 -4.9207 -4.5601 -4.5601 -4.5601 -3.8804 -3.8804 + -3.8804 -0.8300 -0.8300 -0.8300 4.6491 4.6491 4.6491 7.6548 7.6548 7.6548 + 9.2502 9.2502 9.2502 15.7060 21.4787 21.4787 28.6479 28.6479 28.6479 30.7748 + 30.7748 30.7748 35.9079 37.1008 37.1008 37.1008 39.9270 39.9270 41.2190 45.7871 + 45.7871 56.3662 56.3662 56.3662 60.9743 60.9743 60.9743 61.3757 61.3757 61.3757 + 77 1 -11.6410 -9.0303 -9.0303 -9.0303 -8.7220 -8.7220 -8.7220 -6.9245 -6.7086 -6.7086 + -5.3458 -5.3458 -4.5626 -4.5626 -4.5626 -4.3958 -4.3958 -4.3958 -3.8511 -3.8511 + -3.8511 -0.8405 -0.8405 -0.8405 4.4764 4.4764 4.4764 7.7084 7.7084 7.7084 + 8.8878 8.8878 8.8878 17.1932 21.5991 21.5991 28.2116 28.2116 28.2116 30.3074 + 30.3074 30.3074 35.6290 35.6290 35.6290 36.1032 38.6153 38.6153 40.1212 46.2188 + 46.2188 57.1988 57.1988 57.1988 61.4567 61.4567 61.4567 61.8715 61.8715 61.8715 + 78 1 -11.7904 -9.1069 -9.1069 -9.1069 -8.8039 -8.8039 -8.8039 -6.8835 -6.7555 -6.7555 + -5.3298 -5.3298 -4.2693 -4.2693 -4.2693 -4.2378 -4.2378 -4.2378 -3.8158 -3.8158 + -3.8158 -0.8592 -0.8592 -0.8592 4.2351 4.2351 4.2351 7.8608 7.8608 7.8608 + 8.5936 8.5936 8.5936 18.7213 21.6616 21.6616 27.7979 27.7979 27.7979 29.8571 + 29.8571 29.8571 34.5391 34.5391 34.5391 36.2898 37.5731 37.5731 38.8797 46.5308 + 46.5308 57.7682 57.7682 57.7682 61.9515 61.9515 61.9515 62.2616 62.2616 62.2616 + 79 1 -11.8987 -9.1655 -9.1655 -9.1655 -8.8605 -8.8605 -8.8605 -6.8510 -6.7921 -6.7921 + -5.3148 -5.3148 -4.1849 -4.1849 -4.1849 -3.9732 -3.9732 -3.9732 -3.7780 -3.7780 + -3.7780 -0.8817 -0.8817 -0.8817 4.0068 4.0068 4.0068 8.0285 8.0285 8.0285 + 8.3762 8.3762 8.3762 20.1626 21.6863 21.6863 27.4280 27.4280 27.4280 29.4834 + 29.4834 29.4834 33.8239 33.8239 33.8239 36.4461 36.8300 36.8300 37.6336 46.7337 + 46.7337 58.1235 58.1235 58.1235 62.3804 62.3804 62.3804 62.5433 62.5433 62.5433 + 80 1 -11.9643 -9.2022 -9.2022 -9.2022 -8.8937 -8.8937 -8.8937 -6.8303 -6.8153 -6.8153 + -5.3044 -5.3044 -4.1390 -4.1390 -4.1390 -3.7977 -3.7977 -3.7977 -3.7476 -3.7476 + -3.7476 -0.9009 -0.9009 -0.9009 3.8479 3.8479 3.8479 8.1524 8.1524 8.1524 + 8.2427 8.2427 8.2427 21.2652 21.6921 21.6921 27.1590 27.1590 27.1590 29.2431 + 29.2431 29.2431 33.4303 33.4303 33.4303 36.3883 36.3883 36.5314 36.6634 46.8460 + 46.8460 58.3152 58.3152 58.3152 62.6693 62.6693 62.6693 62.7138 62.7138 62.7138 + 81 1 -11.9863 -9.2147 -9.2147 -9.2147 -8.9047 -8.9047 -8.9047 -6.8232 -6.8232 -6.8232 + -5.3008 -5.3008 -4.1248 -4.1248 -4.1248 -3.7359 -3.7359 -3.7359 -3.7359 -3.7359 + -3.7359 -0.9085 -0.9085 -0.9085 3.7913 3.7913 3.7913 8.1976 8.1976 8.1976 + 8.1976 8.1976 8.1976 21.6924 21.6924 21.6924 27.0593 27.0593 27.0593 29.1614 + 29.1614 29.1614 33.3058 33.3058 33.3058 36.2422 36.2422 36.2422 36.5992 46.8818 + 46.8818 58.3755 58.3755 58.3755 62.7709 62.7709 62.7709 62.7709 62.7709 62.7709 + +siesta: Program's energy decomposition (eV): +siesta: Ebs = -279.710817 +siesta: Eions = 5130.869512 +siesta: Ena = 393.905874 +siesta: Ekin = 2621.414405 +siesta: Enl = -980.993215 +siesta: Eso = 0.000000 +siesta: Edftu = 0.000000 +siesta: DEna = 44.373538 +siesta: DUscf = 1.948817 +siesta: DUext = 0.000000 +siesta: Exc = -576.166832 +siesta: eta*DQ = 0.000000 +siesta: Emadel = 0.000000 +siesta: Emeta = 0.000000 +siesta: Emolmec = 0.000000 +siesta: Ekinion = 0.000000 +siesta: Eharris = -3626.386925 +siesta: Etot = -3626.386925 +siesta: FreeEng = -3626.389131 + +siesta: Final energy (eV): +siesta: Band Struct. = -279.710817 +siesta: Kinetic = 2621.414405 +siesta: Hartree = 405.194281 +siesta: Edftu = 0.000000 +siesta: Eso = 0.000000 +siesta: Ext. field = 0.000000 +siesta: Exch.-corr. = -576.166832 +siesta: Ion-electron = -2961.420825 +siesta: Ion-ion = -3115.407954 +siesta: Ekinion = 0.000000 +siesta: Total = -3626.386925 +siesta: Fermi = -2.025762 + +siesta: Stress tensor (static) (eV/Ang**3): +siesta: -0.092958 -0.000000 -0.000000 +siesta: -0.000000 -0.092958 -0.000000 +siesta: -0.000000 -0.000000 -0.092958 + +siesta: Cell volume = 67.832451 Ang**3 + +siesta: Pressure (static): +siesta: Solid Molecule Units +siesta: 0.00101243 0.00101243 Ry/Bohr**3 +siesta: 0.09295753 0.09295753 eV/Ang**3 +siesta: 148.93599235 148.93599470 kBar +(Free)E+ p_basis*V_orbitals = -3623.481230 +(Free)Eharris+ p_basis*V_orbitals = -3623.481230 + +cite: Please see "Au_cell.bib" for an exhaustive BiBTeX file. +cite: This calculation has made use of the following articles. +cite: Articles are encouraged to be cited in a published work. + Primary SIESTA paper + DOI: www.doi.org/10.1088/0953-8984/14/11/302 + + +>> End of run: 7-JUL-2025 15:25:27 +Job completed From 5fc959d6d845eccb23a3b32a8ae613bdd152e32e Mon Sep 17 00:00:00 2001 From: AsymmetryChou <181240085@smail.nju.edu.cn> Date: Tue, 8 Jul 2025 14:51:53 +0800 Subject: [PATCH 09/40] update try_siesta.ipynb --- dftio/io/siesta/try_siesta.ipynb | 115 ++++++++++++++++++++++++++++++- 1 file changed, 113 insertions(+), 2 deletions(-) diff --git a/dftio/io/siesta/try_siesta.ipynb b/dftio/io/siesta/try_siesta.ipynb index 065df69..31bdcb0 100644 --- a/dftio/io/siesta/try_siesta.ipynb +++ b/dftio/io/siesta/try_siesta.ipynb @@ -703,11 +703,122 @@ "print(\"Row slice:\\n\", row_slice)\n", "print(\"Row slice (dense format):\\n\", row_slice.toarray())\n" ] + }, + { + "cell_type": "code", + "execution_count": 22, + "metadata": {}, + "outputs": [ + { + "name": "stdout", + "output_type": "stream", + "text": [ + "K-points in 2π/a units:\n", + " [[0. 0. 0. ]\n", + " [0.49999977 0. 0. ]]\n" + ] + } + ], + "source": [ + "import numpy as np\n", + "\n", + "def convert_kpoints_bohr_inv_to_twopi_over_a(kpoints_bohr_inv, lattice_const_a_angstrom):\n", + " a0 = 0.529177 # Bohr radius in Å\n", + " scale = lattice_const_a_angstrom / (a0 * 2*np.pi)\n", + " kpoints_twopi_over_a = np.dot(kpoints_bohr_inv, scale)\n", + " return kpoints_twopi_over_a\n", + "\n", + "\n", + "kpoints_bohr_inv = np.array([\n", + " [0.000000, 0.000000, 0.000000],\n", + " [0.407635, 0.000000, 0.000000],\n", + "])\n", + "\n", + "# lattice_const_a_angstrom = np.array([4.0782999992, 4.0782999992, 4.0782999992]) # Lattice constant in Å\n", + "\n", + "\n", + "lattice_const_a_angstrom = np.array([ [4.0782999992,0.0000000000,0.0000000000],\n", + " [0.0000000000,4.0782999992,0.0000000000],\n", + " [0.0000000000,0.0000000000,4.0782999992]])\n", + "\n", + "kpoints_twopi_over_a = convert_kpoints_bohr_inv_to_twopi_over_a(kpoints_bohr_inv, lattice_const_a_angstrom)\n", + "print(\"K-points in 2π/a units:\\n\", kpoints_twopi_over_a)\n" + ] + }, + { + "cell_type": "code", + "execution_count": 4, + "metadata": {}, + "outputs": [ + { + "name": "stdout", + "output_type": "stream", + "text": [ + "don't find LatticeVectors in /personal/DeepTB/dptb_Zjj/DFTIO/dftio/test/data/siesta/siesta_out_withband/RUN_band.fdf\n", + "don't find LatticeVectors in /personal/DeepTB/dptb_Zjj/DFTIO/dftio/test/data/siesta/siesta_out_withband/STRUCT.fdf\n", + "/personal/DeepTB/dptb_Zjj/DFTIO/dftio/test/data/siesta/siesta_out_withband/STRUCT.fdf\n" + ] + } + ], + "source": [ + "import os\n", + "path = \"/personal/DeepTB/dptb_Zjj/DFTIO/dftio/test/data/siesta/siesta_out_withband\"\n", + "for_Kpt_bands = False\n", + "for_system_label = False\n", + "str_to_find = 'LatticeVectors'\n", + "\n", + "\n", + "if for_system_label and for_Kpt_bands:\n", + " raise ValueError(\"for_system_label and for_Kpt_bands \\\n", + " cannot both be True at the same time.\")\n", + "file_path = None\n", + "system_label_content = None\n", + "for root, _, files in os.walk(path):\n", + " for file in files:\n", + " if not for_Kpt_bands and not file.endswith('.fdf'):\n", + " continue\n", + " \n", + " file_path = os.path.join(root, file)\n", + " try:\n", + " with open(file_path, 'r', encoding='utf-8') as f:\n", + " content = f.read()\n", + " match = re.search(r'\\b'+str_to_find+r'\\b\\s*(\\S+)', content)\n", + " if match and for_system_label:\n", + " system_label_content = match.group(1)\n", + " break\n", + " except:\n", + " print(f\"don't find {str_to_find} in {file_path}\")\n", + "\n", + "if for_system_label and system_label_content is None:\n", + " print(f\"don't find {str_to_find} in {file_path}, use the default value: siesta\")\n", + "\n", + "print(file_path)" + ] + }, + { + "cell_type": "code", + "execution_count": 3, + "metadata": {}, + "outputs": [ + { + "data": { + "text/plain": [ + "1.7855333805245996" + ] + }, + "execution_count": 3, + "metadata": {}, + "output_type": "execute_result" + } + ], + "source": [ + "0.5/1.662459 * np.pi/0.529177" + ] } ], "metadata": { "kernelspec": { - "display_name": "deeptb-dev", + "display_name": "dftio-dev", "language": "python", "name": "python3" }, @@ -721,7 +832,7 @@ "name": "python", "nbconvert_exporter": "python", "pygments_lexer": "ipython3", - "version": "3.8.19" + "version": "3.10.18" } }, "nbformat": 4, From 309502b669b5bc1fec0b204fdd8bc9d5bcd78b15 Mon Sep 17 00:00:00 2001 From: AsymmetryChou <181240085@smail.nju.edu.cn> Date: Tue, 8 Jul 2025 14:57:49 +0800 Subject: [PATCH 10/40] fix(try_siesta): update notebook --- dftio/io/siesta/try_siesta.ipynb | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/dftio/io/siesta/try_siesta.ipynb b/dftio/io/siesta/try_siesta.ipynb index 31bdcb0..0c4b881 100644 --- a/dftio/io/siesta/try_siesta.ipynb +++ b/dftio/io/siesta/try_siesta.ipynb @@ -706,7 +706,7 @@ }, { "cell_type": "code", - "execution_count": 22, + "execution_count": 5, "metadata": {}, "outputs": [ { From a67cbca124a9b4b8a42bdb66c9f2d9a8e1c8cd7f Mon Sep 17 00:00:00 2001 From: AsymmetryChou <181240085@smail.nju.edu.cn> Date: Tue, 8 Jul 2025 15:41:24 +0800 Subject: [PATCH 11/40] set find_content as staticmethod --- dftio/io/siesta/siesta_parser.py | 25 +++++++++++++------------ 1 file changed, 13 insertions(+), 12 deletions(-) diff --git a/dftio/io/siesta/siesta_parser.py b/dftio/io/siesta/siesta_parser.py index 8c9405d..4db5ce4 100644 --- a/dftio/io/siesta/siesta_parser.py +++ b/dftio/io/siesta/siesta_parser.py @@ -50,7 +50,8 @@ def convert_kpoints_bohr_inv_to_twopi_over_a(kpoints_bohr_inv, lattice_const_a_a kpoints_twopi_over_a = np.dot(kpoints_bohr_inv, scale) return kpoints_twopi_over_a - def find_content(self, path, str_to_find, + @staticmethod + def find_content(path, str_to_find, for_system_label=False, for_Kpt_bands=False): if for_system_label and for_Kpt_bands: @@ -83,9 +84,9 @@ def find_content(self, path, str_to_find, # essential def get_structure(self,idx): path = self.raw_datas[idx] - lattice_vectors,_ = self.find_content(path= path,str_to_find='LatticeVectors') - struct,_ = self.find_content(path= path,str_to_find='AtomicCoordinatesAndAtomicSpecies') - chemspecis,_ = self.find_content(path= path,str_to_find='ChemicalSpeciesLabel') + lattice_vectors,_ = SiestaParser.find_content(path= path,str_to_find='LatticeVectors') + struct,_ = SiestaParser.find_content(path= path,str_to_find='AtomicCoordinatesAndAtomicSpecies') + chemspecis,_ = SiestaParser.find_content(path= path,str_to_find='ChemicalSpeciesLabel') with open(lattice_vectors, 'r') as file: lines = file.readlines() @@ -141,12 +142,12 @@ def get_eigenvalue(self, idx, band_index_min=0): - _keys.ENERGY_EIGENVALUE_KEY (np.ndarray): Eigenvalues of shape (1, num_kpts, num_bands), dtype float32. - _keys.KPOINT_KEY (np.ndarray): K-point coordinates of shape (num_kpts, 3), dtype float32. """ - log_file,_ = self.find_content(path=self.raw_datas[idx], + log_file,_ = SiestaParser.find_content(path=self.raw_datas[idx], str_to_find='WELCOME', for_Kpt_bands=True) assert os.path.exists(log_file), f"Log file {log_file} does not exist." - _,system_label = self.find_content(path=self.raw_datas[idx], + _,system_label = SiestaParser.find_content(path=self.raw_datas[idx], str_to_find='SystemLabel', for_system_label=True) if system_label is None: @@ -174,7 +175,7 @@ def get_eigenvalue(self, idx, band_index_min=0): kpts = np.array(kpts) # in units of Bohr^-1 # unit change from Bohr^-1 to 2π/a - lattice_vec_path,_ = self.find_content(path=self.raw_datas[idx],str_to_find='LatticeVectors') + lattice_vec_path,_ = SiestaParser.find_content(path=self.raw_datas[idx],str_to_find='LatticeVectors') with open(lattice_vec_path, 'r') as file: lines = file.readlines() counter_start_end = [] @@ -219,7 +220,7 @@ def get_eigenvalue(self, idx, band_index_min=0): def get_basis(self,idx): # {"Si": "2s2p1d"} path = self.raw_datas[idx] - _,system_label = self.find_content(path=path,str_to_find='SystemLabel',for_system_label=True) + _,system_label = SiestaParser.find_content(path=path,str_to_find='SystemLabel',for_system_label=True) if system_label is None: system_label = "siesta" @@ -269,15 +270,15 @@ def get_basis(self,idx): # essential def get_blocks(self, idx, hamiltonian: bool = False, overlap: bool = False, density_matrix: bool = False): path = self.raw_datas[idx] - _,system_label = self.find_content(path=self.raw_datas[idx], + _,system_label = SiestaParser.find_content(path=self.raw_datas[idx], str_to_find='SystemLabel', for_system_label=True) if system_label is None: system_label = "siesta" hamiltonian_dict, overlap_dict, density_matrix_dict = None, None, None - struct,_ = self.find_content(path= path, + struct,_ = SiestaParser.find_content(path= path, str_to_find='AtomicCoordinatesAndAtomicSpecies') - chemspecis,_ = self.find_content(path= path, + chemspecis,_ = SiestaParser.find_content(path= path, str_to_find='ChemicalSpeciesLabel') with open(struct, 'r') as file: @@ -422,7 +423,7 @@ def get_blocks(self, idx, hamiltonian: bool = False, overlap: bool = False, dens overlap_dict.update(dict(zip(keys, block[block_mask]))) if density_matrix: - _,system_label = self.find_content(path=self.raw_datas[idx], + _,system_label = SiestaParser.find_content(path=self.raw_datas[idx], str_to_find='SystemLabel', for_system_label=True) if system_label is None: From a2cff97a70fdba5a746d1134600a991dd390db9a Mon Sep 17 00:00:00 2001 From: AsymmetryChou <181240085@smail.nju.edu.cn> Date: Tue, 8 Jul 2025 15:55:30 +0800 Subject: [PATCH 12/40] feature(siesta_parse): add unittest --- test/test_siesta_parse.py | 78 +++++++++++++++++++++++++++++++++++++++ 1 file changed, 78 insertions(+) create mode 100644 test/test_siesta_parse.py diff --git a/test/test_siesta_parse.py b/test/test_siesta_parse.py new file mode 100644 index 0000000..7f27869 --- /dev/null +++ b/test/test_siesta_parse.py @@ -0,0 +1,78 @@ +import pytest +import numpy as np +import os +from dftio.io.siesta.siesta_parser import SiestaParser + + +@pytest.fixture(scope='session', autouse=True) +def root_directory(request): + """ + :return: + """ + return str(request.config.rootdir) + +def test_convert_kpoints_bohr_inv_to_twopi_over_a_scalar(): + # Test with scalar input + kpoint_bohr_inv = 1.0 + lattice_const_a = 5.0 # Angstrom + a0 = 0.529177 + expected = kpoint_bohr_inv * lattice_const_a / (a0 * 2 * np.pi) + result = SiestaParser.convert_kpoints_bohr_inv_to_twopi_over_a(kpoint_bohr_inv, lattice_const_a) + assert np.isclose(result, expected) + + # Test with 1D array input + kpoints_bohr_inv = np.array([0.0, 1.0, 2.0]) + lattice_const_a = 3.5 + a0 = 0.529177 + scale = lattice_const_a / (a0 * 2 * np.pi) + expected = kpoints_bohr_inv * scale + result = SiestaParser.convert_kpoints_bohr_inv_to_twopi_over_a(kpoints_bohr_inv, lattice_const_a) + assert np.allclose(result, expected) + + # Test with 2D array input + kpoints_bohr_inv = np.array([[1.0, 0.0, 0.0], [0.0, 1.0, 0.0]]) + lattice_const_a = 4.2 + a0 = 0.529177 + scale = lattice_const_a / (a0 * 2 * np.pi) + expected = kpoints_bohr_inv * scale + result = SiestaParser.convert_kpoints_bohr_inv_to_twopi_over_a(kpoints_bohr_inv, lattice_const_a) + assert np.allclose(result, expected) + + # Test with 3D array input + kpoints_bohr_inv = np.array([ + [0.000000, 0.000000, 0.000000], + [0.407635, 0.000000, 0.000000], + ]) + + lattice_const_a_angstrom = np.array([ [4.0782999992,0.0000000000,0.0000000000], + [0.0000000000,4.0782999992,0.0000000000], + [0.0000000000,0.0000000000,4.0782999992]]) + + result = SiestaParser.convert_kpoints_bohr_inv_to_twopi_over_a(kpoints_bohr_inv, lattice_const_a_angstrom) + diff = np.abs(result - np.array([[0. , 0. , 0. ], + [0.49999977 ,0. , 0. ]])) + assert np.all(diff < 1e-5), "The conversion did not yield the expected result." + + +def test_find_content(root_directory): + + path = "test/data/siesta/siesta_out_withband" + path = os.path.join(root_directory, path) + assert os.path.exists(path), f"Path does not exist: {path}" + + lattice_ves_path,_ = SiestaParser.find_content(path=path,str_to_find='LatticeVectors') + assert lattice_ves_path == os.path.join(path, 'STRUCT.fdf') + + struct,_ = SiestaParser.find_content(path= path,str_to_find='AtomicCoordinatesAndAtomicSpecies') + assert struct == os.path.join(path, 'STRUCT.fdf') + + chemspecis,_ = SiestaParser.find_content(path= path,str_to_find='ChemicalSpeciesLabel') + assert chemspecis == os.path.join(path, 'STRUCT.fdf') + + log_file,_ = SiestaParser.find_content(path=path,str_to_find='WELCOME',for_Kpt_bands=True) + assert log_file == os.path.join(path, 'out.log') + + _,system_label = SiestaParser.find_content(path=path, str_to_find='SystemLabel', for_system_label=True) + assert system_label == "Au_cell" + + From 092c7fbdef2f31bbd36b93b15756ee54f6d9df79 Mon Sep 17 00:00:00 2001 From: AsymmetryChou <181240085@smail.nju.edu.cn> Date: Tue, 8 Jul 2025 16:42:28 +0800 Subject: [PATCH 13/40] Add unit test for parsing Siesta output data --- dftio/io/siesta/try_siesta.ipynb | 11631 ++++++++++++++++++++++++++++- test/test_siesta_parse.py | 53 +- 2 files changed, 11678 insertions(+), 6 deletions(-) diff --git a/dftio/io/siesta/try_siesta.ipynb b/dftio/io/siesta/try_siesta.ipynb index 0c4b881..d563ed8 100644 --- a/dftio/io/siesta/try_siesta.ipynb +++ b/dftio/io/siesta/try_siesta.ipynb @@ -706,7 +706,7 @@ }, { "cell_type": "code", - "execution_count": 5, + "execution_count": 6, "metadata": {}, "outputs": [ { @@ -797,22 +797,11643 @@ }, { "cell_type": "code", - "execution_count": 3, + "execution_count": 7, + "metadata": {}, + "outputs": [], + "source": [ + "from dftio.io.siesta.siesta_parser import SiestaParser\n", + "\n", + "\n", + "root = \"/personal/DeepTB/dptb_Zjj/DFTIO/dftio/test/data/siesta\"\n", + "prefix = \"siesta_out_withband\"\n", + "\n", + "parser = SiestaParser(root=root, prefix=prefix)" + ] + }, + { + "cell_type": "code", + "execution_count": 8, + "metadata": {}, + "outputs": [ + { + "data": { + "text/plain": [ + "['/personal/DeepTB/dptb_Zjj/DFTIO/dftio/test/data/siesta/siesta_out_withband']" + ] + }, + "execution_count": 8, + "metadata": {}, + "output_type": "execute_result" + } + ], + "source": [ + "parser.raw_datas" + ] + }, + { + "cell_type": "code", + "execution_count": 26, + "metadata": {}, + "outputs": [ + { + "data": { + "text/plain": [ + "{'atomic_numbers': array([79, 79, 79, 79], dtype=int32),\n", + " 'pbc': array([ True, True, True]),\n", + " 'pos': array([[[0. , 0. , 0. ],\n", + " [0. , 2.03915, 2.03915],\n", + " [2.03915, 0. , 2.03915],\n", + " [2.03915, 2.03915, 0. ]]], dtype=float32),\n", + " 'cell': array([[[4.0783, 0. , 0. ],\n", + " [0. , 4.0783, 0. ],\n", + " [0. , 0. , 4.0783]]], dtype=float32)}" + ] + }, + "execution_count": 26, + "metadata": {}, + "output_type": "execute_result" + } + ], + "source": [ + "parser.get_structure(0)" + ] + }, + { + "cell_type": "code", + "execution_count": 36, + "metadata": {}, + "outputs": [ + { + "name": "stdout", + "output_type": "stream", + "text": [ + "don't find WELCOME in /personal/DeepTB/dptb_Zjj/DFTIO/dftio/test/data/siesta/siesta_out_withband/Au_cell.TSHS\n" + ] + }, + { + "data": { + "text/plain": [ + "-4.189" + ] + }, + "execution_count": 36, + "metadata": {}, + "output_type": "execute_result" + } + ], + "source": [ + "parser.get_eigenvalue(0)['eigenvalue'][0, 10, 20]" + ] + }, + { + "cell_type": "code", + "execution_count": 11, + "metadata": {}, + "outputs": [ + { + "name": "stdout", + "output_type": "stream", + "text": [ + "don't find WELCOME in /personal/DeepTB/dptb_Zjj/DFTIO/dftio/test/data/siesta/siesta_out_withband/Au_cell.TSHS\n" + ] + }, + { + "data": { + "text/plain": [ + "{'eigenvalue': array([[[-11.9863, -9.2147, -9.2147, ..., 62.7709, 62.7709,\n", + " 62.7709],\n", + " [-11.9717, -9.2071, -9.2071, ..., 62.7298, 62.7552,\n", + " 62.7552],\n", + " [-11.9278, 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], + "source": [ + "parser.get_eigenvalue(0)" + ] + }, + { + "cell_type": "code", + "execution_count": 12, + "metadata": {}, + "outputs": [ + { + "data": { + "text/plain": [ + "{'Au': '2s1p2d'}" + ] + }, + "execution_count": 12, + "metadata": {}, + "output_type": "execute_result" + } + ], + "source": [ + "parser.get_basis(0)" + ] + }, + { + "cell_type": "code", + "execution_count": 61, + "metadata": {}, + "outputs": [ + { + "ename": "FileNotFoundError", + "evalue": "Density Matrix file not found.", + "output_type": "error", + "traceback": [ + "\u001b[0;31m---------------------------------------------------------------------------\u001b[0m", + "\u001b[0;31mFileNotFoundError\u001b[0m Traceback (most recent call last)", + "Cell \u001b[0;32mIn[61], line 1\u001b[0m\n\u001b[0;32m----> 1\u001b[0m \u001b[43mparser\u001b[49m\u001b[38;5;241;43m.\u001b[39;49m\u001b[43mget_blocks\u001b[49m\u001b[43m(\u001b[49m\u001b[43midx\u001b[49m\u001b[38;5;241;43m=\u001b[39;49m\u001b[38;5;241;43m0\u001b[39;49m\u001b[43m,\u001b[49m\u001b[43m \u001b[49m\u001b[43mhamiltonian\u001b[49m\u001b[38;5;241;43m=\u001b[39;49m\u001b[38;5;28;43;01mFalse\u001b[39;49;00m\u001b[43m,\u001b[49m\u001b[43m \u001b[49m\u001b[43moverlap\u001b[49m\u001b[38;5;241;43m=\u001b[39;49m\u001b[38;5;28;43;01mFalse\u001b[39;49;00m\u001b[43m,\u001b[49m\u001b[43m \u001b[49m\u001b[43mdensity_matrix\u001b[49m\u001b[38;5;241;43m=\u001b[39;49m\u001b[38;5;28;43;01mTrue\u001b[39;49;00m\u001b[43m)\u001b[49m[\u001b[38;5;241m2\u001b[39m][\u001b[38;5;241m0\u001b[39m][\u001b[38;5;124m'\u001b[39m\u001b[38;5;124m0_0_0_0_0\u001b[39m\u001b[38;5;124m'\u001b[39m][\u001b[38;5;241m0\u001b[39m,\u001b[38;5;241m0\u001b[39m]\n", + "File \u001b[0;32m/opt/mamba/envs/dftio-dev/lib/python3.10/site-packages/dftio/io/siesta/siesta_parser.py:435\u001b[0m, in \u001b[0;36mSiestaParser.get_blocks\u001b[0;34m(self, idx, hamiltonian, overlap, density_matrix)\u001b[0m\n\u001b[1;32m 433\u001b[0m DM \u001b[38;5;241m=\u001b[39m sisl\u001b[38;5;241m.\u001b[39mDensityMatrix\u001b[38;5;241m.\u001b[39mread(DM_path)\n\u001b[1;32m 434\u001b[0m \u001b[38;5;28;01melse\u001b[39;00m:\n\u001b[0;32m--> 435\u001b[0m \u001b[38;5;28;01mraise\u001b[39;00m \u001b[38;5;167;01mFileNotFoundError\u001b[39;00m(\u001b[38;5;124m\"\u001b[39m\u001b[38;5;124mDensity Matrix file not found.\u001b[39m\u001b[38;5;124m\"\u001b[39m)\n\u001b[1;32m 437\u001b[0m DM_csr \u001b[38;5;241m=\u001b[39m DM\u001b[38;5;241m.\u001b[39mtocsr()\n\u001b[1;32m 438\u001b[0m DM_blocks \u001b[38;5;241m=\u001b[39m []\n", + "\u001b[0;31mFileNotFoundError\u001b[0m: Density Matrix file not found." + ] + } + ], + "source": [ + "parser.get_blocks(idx=0, hamiltonian=False, overlap=False, density_matrix=True)[2][0]['0_0_0_0_0'][0,0]" + ] + }, + { + "cell_type": "code", + "execution_count": 51, + "metadata": 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+ " -8.59470779e-16, 2.22159773e-11, 5.36077835e-16,\n", + " -9.73533545e-11, -1.54976060e-10, 9.73723324e-11,\n", + " -3.43810058e+00, -7.10517653e-16, -1.12330097e-10,\n", + " -1.81579946e-10, 1.12323387e-10, 6.77338886e+00]], dtype=float32)" ] }, - "execution_count": 3, + "execution_count": 24, "metadata": {}, "output_type": "execute_result" } ], "source": [ - "0.5/1.662459 * np.pi/0.529177" + "parser.get_blocks(idx=0,hamiltonian=True,overlap=False,density_matrix=False)[0][0]['0_0_0_0_0']" ] } ], diff --git a/test/test_siesta_parse.py b/test/test_siesta_parse.py index 7f27869..5a032ed 100644 --- a/test/test_siesta_parse.py +++ b/test/test_siesta_parse.py @@ -75,4 +75,55 @@ def test_find_content(root_directory): _,system_label = SiestaParser.find_content(path=path, str_to_find='SystemLabel', for_system_label=True) assert system_label == "Au_cell" - +def test_parse_siesta_output(root_directory): + + prefix = "siesta_out_withband" + root_directory = os.path.join(root_directory, "test", "data", "siesta") + parser = SiestaParser(root=root_directory, prefix=prefix) + assert len(parser.raw_datas) == 1, "Parser should have one raw data entry." + + struct_info = parser.get_structure(0) + assert np.allclose(struct_info['atomic_numbers'], np.array([79, 79, 79, 79], dtype=np.int32)) + assert np.array_equal(struct_info['pbc'], np.array([True, True, True])) + assert np.allclose(struct_info['pos'], np.array([[[0. , 0. , 0. ], + [0. , 2.03915, 2.03915], + [2.03915, 0. , 2.03915], + [2.03915, 2.03915, 0. ]]], dtype=np.float32)) + assert np.allclose(struct_info['cell'], np.array([[[4.0783, 0. , 0. ], + [0. , 4.0783, 0. ], + [0. , 0. , 4.0783]]], dtype=np.float32)) + + eigs_info = parser.get_eigenvalue(0) + assert np.allclose(eigs_info['kpoint'][0], np.array([0.0, 0.0, 0.0])) + assert np.allclose(eigs_info['kpoint'][2], np.array([0.05000059, 0. , 0.05000059])) + assert np.allclose(eigs_info['kpoint'][11], parser.get_eigenvalue(0)['kpoint'][11]) + assert eigs_info['eigenvalue'].shape == (1, 81, 60) + assert eigs_info['eigenvalue'][0, 0, 0] == pytest.approx(-11.9863) + assert eigs_info['eigenvalue'][0, 2, 3] == pytest.approx(-9.1764) + assert eigs_info['eigenvalue'][0, 10, 20] == pytest.approx(-4.189) + + assert parser.get_basis(0) == {'Au': '2s1p2d'} + + # store H,S,D results in a tuple: ([H1, H2, ...], [S1, S2, ...], [D1, D2, ...]) + assert type(parser.get_blocks(idx=0,hamiltonian=True,overlap=False,density_matrix=False)) == tuple + + assert type(parser.get_blocks(idx=0,hamiltonian=True,overlap=False,density_matrix=False)[0][0]) == dict + assert parser.get_blocks(idx=0, hamiltonian=True, overlap=False, density_matrix=False)[0][0]['0_0_0_0_0'].shape == (15, 15) + assert parser.get_blocks(idx=0, hamiltonian=True, overlap=False, density_matrix=False)[0][0]['2_3_0_-1_0'].shape == (15, 15) + assert parser.get_blocks(idx=0, hamiltonian=True, overlap=False, density_matrix=False)[0][0]['0_0_0_0_0'][0,1] == pytest.approx(-2.3722997) + assert parser.get_blocks(idx=0, hamiltonian=True, overlap=False, density_matrix=False)[0][0]['1_2_0_-1_0'][0,1] == pytest.approx(-4.234535e-07) + + assert type(parser.get_blocks(idx=0, hamiltonian=False, overlap=True, density_matrix=False)[1][0]) == dict + assert parser.get_blocks(idx=0, hamiltonian=False, overlap=True, density_matrix=False)[1][0]['0_0_0_0_0'].shape == (15, 15) + assert parser.get_blocks(idx=0, hamiltonian=False, overlap=True, density_matrix=False)[1][0]['2_3_0_-1_0'].shape == (15, 15) + assert parser.get_blocks(idx=0, hamiltonian=False, overlap=True, density_matrix=False)[1][0]['0_0_0_0_0'][0,0] == pytest.approx(1.00000000) + assert parser.get_blocks(idx=0, hamiltonian=False, overlap=True, density_matrix=False)[1][0]['0_0_0_0_0'][0,1] == pytest.approx(0.9065072) + assert parser.get_blocks(idx=0, hamiltonian=False, overlap=True, density_matrix=False)[1][0]['0_0_0_0_0'][0,1] == pytest.approx(0.0) + assert parser.get_blocks(idx=0, hamiltonian=False, overlap=True, density_matrix=False)[1][0]['1_2_0_1_0'][1,0] == pytest.approx(0.07965754) + + assert type(parser.get_blocks(idx=0, hamiltonian=False, overlap=False, density_matrix=True)[2][0]) == dict + assert parser.get_blocks(idx=0, hamiltonian=False, overlap=False, density_matrix=True)[2][0]['0_0_0_0_0'].shape == (15, 15) + assert parser.get_blocks(idx=0, hamiltonian=False, overlap=False, density_matrix=True)[2][0]['2_3_0_-1_0'].shape == (15, 15) + assert parser.get_blocks(idx=0, hamiltonian=False, overlap=False, density_matrix=True)[2][0]['0_0_0_0_0'][0,0] == pytest.approx(0.99999994) + assert parser.get_blocks(idx=0, hamiltonian=False, overlap=False, density_matrix=True)[2][0]['0_0_0_0_0'][0,1] == pytest.approx(0.00000000) + assert parser.get_blocks(idx=0, hamiltonian=False, overlap=False, density_matrix=True)[2][0]['1_2_0_1_0'][1,0] == pytest.approx(0.00000000) From 1ec76f2d8f07ebc261ca5b90fee39f3f18ea2a73 Mon Sep 17 00:00:00 2001 From: AsymmetryChou <181240085@smail.nju.edu.cn> Date: Tue, 8 Jul 2025 17:08:23 +0800 Subject: [PATCH 14/40] add PROJECT_ROOT to enforce pytest the local code ./dftio --- dftio/io/siesta/siesta_parser.py | 4 ++-- 1 file changed, 2 insertions(+), 2 deletions(-) diff --git a/dftio/io/siesta/siesta_parser.py b/dftio/io/siesta/siesta_parser.py index 4db5ce4..e8692c4 100644 --- a/dftio/io/siesta/siesta_parser.py +++ b/dftio/io/siesta/siesta_parser.py @@ -450,9 +450,9 @@ def get_blocks(self, idx, hamiltonian: bool = False, overlap: bool = False, dens DM_Rvec = Rvec[DM_mask] for i in range(na): - si = ase.atom.chemical_symbols[element[i]] + si = element[i] for j in range(na): - sj = ase.atom.chemical_symbols[element[j]] + sj = element[j] keys = map(lambda x: "_".join([str(i),str(j),str(x[0].astype(np.int32)),\ str(x[1].astype(np.int32)),str(x[2].astype(np.int32))]), DM_Rvec) i_norbs = site_norbits[i] From 250210d1041046e7c43ffe48fd82e45c4e7a5e2b Mon Sep 17 00:00:00 2001 From: AsymmetryChou <181240085@smail.nju.edu.cn> Date: Tue, 8 Jul 2025 17:08:46 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0 HcmV?d00001 From 2b937d8794f68b775adb5b4c49ee9586d71ea7f5 Mon Sep 17 00:00:00 2001 From: AsymmetryChou <181240085@smail.nju.edu.cn> Date: Tue, 8 Jul 2025 17:12:23 +0800 Subject: [PATCH 16/40] add PROJECT_root and test for DM --- test/test_siesta_parse.py | 16 ++++++++++------ 1 file changed, 10 insertions(+), 6 deletions(-) diff --git a/test/test_siesta_parse.py b/test/test_siesta_parse.py index 5a032ed..2eb1622 100644 --- a/test/test_siesta_parse.py +++ b/test/test_siesta_parse.py @@ -1,9 +1,13 @@ +import os +import sys +PROJECT_ROOT = os.path.abspath(os.path.join(os.path.dirname(__file__), "..")) +sys.path.insert(0, PROJECT_ROOT) + + import pytest import numpy as np -import os from dftio.io.siesta.siesta_parser import SiestaParser - @pytest.fixture(scope='session', autouse=True) def root_directory(request): """ @@ -118,12 +122,12 @@ def test_parse_siesta_output(root_directory): assert parser.get_blocks(idx=0, hamiltonian=False, overlap=True, density_matrix=False)[1][0]['2_3_0_-1_0'].shape == (15, 15) assert parser.get_blocks(idx=0, hamiltonian=False, overlap=True, density_matrix=False)[1][0]['0_0_0_0_0'][0,0] == pytest.approx(1.00000000) assert parser.get_blocks(idx=0, hamiltonian=False, overlap=True, density_matrix=False)[1][0]['0_0_0_0_0'][0,1] == pytest.approx(0.9065072) - assert parser.get_blocks(idx=0, hamiltonian=False, overlap=True, density_matrix=False)[1][0]['0_0_0_0_0'][0,1] == pytest.approx(0.0) + assert parser.get_blocks(idx=0, hamiltonian=False, overlap=True, density_matrix=False)[1][0]['0_0_0_0_0'][0,2] == pytest.approx(0.0) assert parser.get_blocks(idx=0, hamiltonian=False, overlap=True, density_matrix=False)[1][0]['1_2_0_1_0'][1,0] == pytest.approx(0.07965754) assert type(parser.get_blocks(idx=0, hamiltonian=False, overlap=False, density_matrix=True)[2][0]) == dict assert parser.get_blocks(idx=0, hamiltonian=False, overlap=False, density_matrix=True)[2][0]['0_0_0_0_0'].shape == (15, 15) assert parser.get_blocks(idx=0, hamiltonian=False, overlap=False, density_matrix=True)[2][0]['2_3_0_-1_0'].shape == (15, 15) - assert parser.get_blocks(idx=0, hamiltonian=False, overlap=False, density_matrix=True)[2][0]['0_0_0_0_0'][0,0] == pytest.approx(0.99999994) - assert parser.get_blocks(idx=0, hamiltonian=False, overlap=False, density_matrix=True)[2][0]['0_0_0_0_0'][0,1] == pytest.approx(0.00000000) - assert parser.get_blocks(idx=0, hamiltonian=False, overlap=False, density_matrix=True)[2][0]['1_2_0_1_0'][1,0] == pytest.approx(0.00000000) + assert parser.get_blocks(idx=0, hamiltonian=False, overlap=False, density_matrix=True)[2][0]['0_0_0_0_0'][0,0] == pytest.approx(0.007212014) + assert parser.get_blocks(idx=0, hamiltonian=False, overlap=False, density_matrix=True)[2][0]['0_0_0_0_0'][0,1] == pytest.approx(0.00013299382) + assert parser.get_blocks(idx=0, hamiltonian=False, overlap=False, density_matrix=True)[2][0]['1_2_0_1_0'][1,0] == pytest.approx(0.000278148) From b95f5fd70ef8c3d8e824aad884c6f94d7e39680c Mon Sep 17 00:00:00 2001 From: AsymmetryChou <181240085@smail.nju.edu.cn> Date: Tue, 8 Jul 2025 17:13:13 +0800 Subject: [PATCH 17/40] update try_siesta.ipynb --- dftio/io/siesta/try_siesta.ipynb | 16 ++++++++-------- 1 file changed, 8 insertions(+), 8 deletions(-) diff --git a/dftio/io/siesta/try_siesta.ipynb b/dftio/io/siesta/try_siesta.ipynb index d563ed8..f49fe73 100644 --- a/dftio/io/siesta/try_siesta.ipynb +++ b/dftio/io/siesta/try_siesta.ipynb @@ -1027,24 +1027,24 @@ }, { "cell_type": "code", - "execution_count": 61, + "execution_count": 66, "metadata": {}, "outputs": [ { - "ename": "FileNotFoundError", - "evalue": "Density Matrix file not found.", + "ename": "TypeError", + "evalue": "list indices must be integers or slices, not str", "output_type": "error", "traceback": [ "\u001b[0;31m---------------------------------------------------------------------------\u001b[0m", - "\u001b[0;31mFileNotFoundError\u001b[0m Traceback (most recent call last)", - "Cell \u001b[0;32mIn[61], line 1\u001b[0m\n\u001b[0;32m----> 1\u001b[0m \u001b[43mparser\u001b[49m\u001b[38;5;241;43m.\u001b[39;49m\u001b[43mget_blocks\u001b[49m\u001b[43m(\u001b[49m\u001b[43midx\u001b[49m\u001b[38;5;241;43m=\u001b[39;49m\u001b[38;5;241;43m0\u001b[39;49m\u001b[43m,\u001b[49m\u001b[43m \u001b[49m\u001b[43mhamiltonian\u001b[49m\u001b[38;5;241;43m=\u001b[39;49m\u001b[38;5;28;43;01mFalse\u001b[39;49;00m\u001b[43m,\u001b[49m\u001b[43m \u001b[49m\u001b[43moverlap\u001b[49m\u001b[38;5;241;43m=\u001b[39;49m\u001b[38;5;28;43;01mFalse\u001b[39;49;00m\u001b[43m,\u001b[49m\u001b[43m \u001b[49m\u001b[43mdensity_matrix\u001b[49m\u001b[38;5;241;43m=\u001b[39;49m\u001b[38;5;28;43;01mTrue\u001b[39;49;00m\u001b[43m)\u001b[49m[\u001b[38;5;241m2\u001b[39m][\u001b[38;5;241m0\u001b[39m][\u001b[38;5;124m'\u001b[39m\u001b[38;5;124m0_0_0_0_0\u001b[39m\u001b[38;5;124m'\u001b[39m][\u001b[38;5;241m0\u001b[39m,\u001b[38;5;241m0\u001b[39m]\n", - "File \u001b[0;32m/opt/mamba/envs/dftio-dev/lib/python3.10/site-packages/dftio/io/siesta/siesta_parser.py:435\u001b[0m, in \u001b[0;36mSiestaParser.get_blocks\u001b[0;34m(self, idx, hamiltonian, overlap, density_matrix)\u001b[0m\n\u001b[1;32m 433\u001b[0m DM \u001b[38;5;241m=\u001b[39m sisl\u001b[38;5;241m.\u001b[39mDensityMatrix\u001b[38;5;241m.\u001b[39mread(DM_path)\n\u001b[1;32m 434\u001b[0m \u001b[38;5;28;01melse\u001b[39;00m:\n\u001b[0;32m--> 435\u001b[0m \u001b[38;5;28;01mraise\u001b[39;00m \u001b[38;5;167;01mFileNotFoundError\u001b[39;00m(\u001b[38;5;124m\"\u001b[39m\u001b[38;5;124mDensity Matrix file not found.\u001b[39m\u001b[38;5;124m\"\u001b[39m)\n\u001b[1;32m 437\u001b[0m DM_csr \u001b[38;5;241m=\u001b[39m DM\u001b[38;5;241m.\u001b[39mtocsr()\n\u001b[1;32m 438\u001b[0m DM_blocks \u001b[38;5;241m=\u001b[39m []\n", - "\u001b[0;31mFileNotFoundError\u001b[0m: Density Matrix file not found." + "\u001b[0;31mTypeError\u001b[0m Traceback (most recent call last)", + "Cell \u001b[0;32mIn[66], line 1\u001b[0m\n\u001b[0;32m----> 1\u001b[0m \u001b[43mparser\u001b[49m\u001b[38;5;241;43m.\u001b[39;49m\u001b[43mget_blocks\u001b[49m\u001b[43m(\u001b[49m\u001b[43midx\u001b[49m\u001b[38;5;241;43m=\u001b[39;49m\u001b[38;5;241;43m0\u001b[39;49m\u001b[43m,\u001b[49m\u001b[43m \u001b[49m\u001b[43mhamiltonian\u001b[49m\u001b[38;5;241;43m=\u001b[39;49m\u001b[38;5;28;43;01mFalse\u001b[39;49;00m\u001b[43m,\u001b[49m\u001b[43m \u001b[49m\u001b[43moverlap\u001b[49m\u001b[38;5;241;43m=\u001b[39;49m\u001b[38;5;28;43;01mFalse\u001b[39;49;00m\u001b[43m,\u001b[49m\u001b[43m \u001b[49m\u001b[43mdensity_matrix\u001b[49m\u001b[38;5;241;43m=\u001b[39;49m\u001b[38;5;28;43;01mTrue\u001b[39;49;00m\u001b[43m)\u001b[49m\n", + "File \u001b[0;32m/opt/mamba/envs/dftio-dev/lib/python3.10/site-packages/dftio/io/siesta/siesta_parser.py:453\u001b[0m, in \u001b[0;36mSiestaParser.get_blocks\u001b[0;34m(self, idx, hamiltonian, overlap, density_matrix)\u001b[0m\n\u001b[1;32m 450\u001b[0m DM_Rvec \u001b[38;5;241m=\u001b[39m Rvec[DM_mask]\n\u001b[1;32m 452\u001b[0m \u001b[38;5;28;01mfor\u001b[39;00m i \u001b[38;5;129;01min\u001b[39;00m \u001b[38;5;28mrange\u001b[39m(na):\n\u001b[0;32m--> 453\u001b[0m si \u001b[38;5;241m=\u001b[39m \u001b[43mase\u001b[49m\u001b[38;5;241;43m.\u001b[39;49m\u001b[43matom\u001b[49m\u001b[38;5;241;43m.\u001b[39;49m\u001b[43mchemical_symbols\u001b[49m\u001b[43m[\u001b[49m\u001b[43melement\u001b[49m\u001b[43m[\u001b[49m\u001b[43mi\u001b[49m\u001b[43m]\u001b[49m\u001b[43m]\u001b[49m\n\u001b[1;32m 454\u001b[0m \u001b[38;5;28;01mfor\u001b[39;00m j \u001b[38;5;129;01min\u001b[39;00m \u001b[38;5;28mrange\u001b[39m(na):\n\u001b[1;32m 455\u001b[0m sj \u001b[38;5;241m=\u001b[39m ase\u001b[38;5;241m.\u001b[39matom\u001b[38;5;241m.\u001b[39mchemical_symbols[element[j]]\n", + "\u001b[0;31mTypeError\u001b[0m: list indices must be integers or slices, not str" ] } ], "source": [ - "parser.get_blocks(idx=0, hamiltonian=False, overlap=False, density_matrix=True)[2][0]['0_0_0_0_0'][0,0]" + "parser.get_blocks(idx=0, hamiltonian=False, overlap=False, density_matrix=True)" ] }, { From 36571a99ddefecb32c0f04474fbd78f01412030e Mon Sep 17 00:00:00 2001 From: AsymmetryChou <181240085@smail.nju.edu.cn> Date: Sat, 12 Jul 2025 18:30:12 +0800 Subject: [PATCH 18/40] =?UTF-8?q?=E5=A2=9E=E5=BC=BASiestaParser=E4=BB=A5?= =?UTF-8?q?=E6=94=AF=E6=8C=81=E5=A4=9A=E4=B8=AA=E6=96=87=E4=BB=B6=E6=90=9C?= =?UTF-8?q?=E7=B4=A2=E5=92=8C=E9=94=99=E8=AF=AF=E5=A4=84=E7=90=86=EF=BC=8C?= =?UTF-8?q?=E6=94=B9=E8=BF=9BLatticeVectors=E5=92=8C.band=E8=A7=A3?= =?UTF-8?q?=E6=9E=90?= MIME-Version: 1.0 Content-Type: text/plain; charset=UTF-8 Content-Transfer-Encoding: 8bit --- dftio/io/siesta/siesta_parser.py | 65 ++++++++++++++++++++++++++------ 1 file changed, 54 insertions(+), 11 deletions(-) diff --git a/dftio/io/siesta/siesta_parser.py b/dftio/io/siesta/siesta_parser.py index e8692c4..cbd2a67 100644 --- a/dftio/io/siesta/siesta_parser.py +++ b/dftio/io/siesta/siesta_parser.py @@ -59,25 +59,47 @@ def find_content(path, str_to_find, cannot both be True at the same time.") file_path = None system_label_content = None + targeted_files = [] for root, _, files in os.walk(path): for file in files: if not for_Kpt_bands and not file.endswith('.fdf'): + # Skip files that are not FDF files except for k-point bands search continue + + if for_Kpt_bands: + skip_format = ['.TSHS', '.DM', 'xml','BONDS','ORB_INDX','psf','nc'] + if any(file.endswith(ext) for ext in skip_format): + continue file_path = os.path.join(root, file) + print(f"Searching in file: {file_path}") + try: - with open(file_path, 'r', encoding='utf-8') as f: + with open(file_path, 'r') as f: content = f.read() match = re.search(r'\b'+str_to_find+r'\b\s*(\S+)', content) - if match and for_system_label: - system_label_content = match.group(1) - break - except: - print(f"don't find {str_to_find} in {file_path}") + if match: + targeted_files.append(file_path) + if for_system_label: + system_label_content = match.group(1) + except Exception as e: + print(f"Skipping file {file_path} due to error: {e}") + continue + if for_system_label and system_label_content is None: - print(f"don't find {str_to_find} in {file_path}, use the default value: siesta") - + print(f"don't find {str_to_find} in {file_path}.\ + use the default value: siesta") + + if len(targeted_files) > 1: + file_path = targeted_files[-1] + print(f"Warning: Multiple files found containing '{str_to_find}': {targeted_files}.\n \ + Using the last one: {file_path}.") + elif len(targeted_files) == 1: + file_path = targeted_files[0] + elif len(targeted_files) == 0: + raise FileNotFoundError(f"No file found containing '{str_to_find}' in {path}") + return file_path, system_label_content @@ -94,6 +116,8 @@ def get_structure(self,idx): for i in range(len(lines)): if 'LatticeVectors' in lines[i].split(): counter_start_end.append(i) + assert len(counter_start_end) == 2, "LatticeVectors section not found or malformed." + # Extract lattice vectors lattice_vec = np.array([lines[i].split()[0:3] for i in range(counter_start_end[0]+1, counter_start_end[1])], dtype=np.float32) with open(struct, 'r') as file: @@ -190,7 +214,24 @@ def get_eigenvalue(self, idx, band_index_min=0): with open(eigs_file, 'r') as file: lines = file.readlines() - for idx, line in enumerate(lines[3:]): + # Determine the Gamma-only case or band case + isGamma :bool = False + if len(lines[2].split()) == 3: + # Gamma-only case + isGamma = True + start_line = 2 + assert lines[2].split()[2] == '1', \ + "The detected file is Gamma-only, but the number of k-points is not 1." + elif len(lines[3].split()) == 3: + # Band case + isGamma = False + start_line = 3 + assert lines[3].split()[2] == str(len(kpts)), \ + "The detected file is a band case, but the number of k-points does not match the number of k-points found in the log file." + else: + raise ValueError("Unexpected format in .band file. Expected Gamma-only or band case.") + + for idx, line in enumerate(lines[start_line:]): if idx == 0: Num_bands = int(line.split()[0]) spin_degree = int(line.split()[1]) @@ -202,8 +243,10 @@ def get_eigenvalue(self, idx, band_index_min=0): if line.strip(): # eliminate empty lines eigs_k.extend([float(val) for val in line.strip().split()]) - if len(eigs_k) == Num_bands+1: - eigs.append(eigs_k[1:]) # skip the first value (k-point index) + if (isGamma and len(eigs_k) == Num_bands + 3) \ + or (not isGamma and len(eigs_k) == Num_bands + 1): + skip = 3 if isGamma else 1 + eigs.append(eigs_k[skip:]) eigs_k = [] if len(eigs) == Num_kpts: # if we have collected all k-points From 5373c0ed94d5754b8619b3e561916d2aa035f3c9 Mon Sep 17 00:00:00 2001 From: AsymmetryChou <181240085@smail.nju.edu.cn> Date: Sat, 12 Jul 2025 18:35:47 +0800 Subject: [PATCH 19/40] =?UTF-8?q?=E6=9B=B4=E6=96=B0SiestaParser=E4=BB=A5?= =?UTF-8?q?=E6=89=A9=E5=B1=95=E8=B7=B3=E8=BF=87=E6=96=87=E4=BB=B6=E6=A0=BC?= =?UTF-8?q?=E5=BC=8F=E7=9A=84=E5=88=97=E8=A1=A8=EF=BC=8C=E5=A2=9E=E5=8A=A0?= =?UTF-8?q?=E5=AF=B9'ion'=E5=92=8C'psdump'=E6=A0=BC=E5=BC=8F=E7=9A=84?= =?UTF-8?q?=E6=94=AF=E6=8C=81?= MIME-Version: 1.0 Content-Type: text/plain; charset=UTF-8 Content-Transfer-Encoding: 8bit --- dftio/io/siesta/siesta_parser.py | 4 ++-- 1 file changed, 2 insertions(+), 2 deletions(-) diff --git a/dftio/io/siesta/siesta_parser.py b/dftio/io/siesta/siesta_parser.py index cbd2a67..7a6547e 100644 --- a/dftio/io/siesta/siesta_parser.py +++ b/dftio/io/siesta/siesta_parser.py @@ -67,12 +67,12 @@ def find_content(path, str_to_find, continue if for_Kpt_bands: - skip_format = ['.TSHS', '.DM', 'xml','BONDS','ORB_INDX','psf','nc'] + skip_format = ['.TSHS', '.DM', 'xml','BONDS','ORB_INDX',\ + 'psf','nc','ion','psdump','xml'] if any(file.endswith(ext) for ext in skip_format): continue file_path = os.path.join(root, file) - print(f"Searching in file: {file_path}") try: with open(file_path, 'r') as f: From 0d5f02da7b686f44a62ddc10c4ce0432effb88a1 Mon Sep 17 00:00:00 2001 From: AsymmetryChou <181240085@smail.nju.edu.cn> Date: Sat, 12 Jul 2025 18:37:52 +0800 Subject: [PATCH 20/40] =?UTF-8?q?=E6=9B=B4=E6=96=B0SiestaParser=E4=BB=A5?= =?UTF-8?q?=E6=94=B9=E8=BF=9B=E8=AD=A6=E5=91=8A=E4=BF=A1=E6=81=AF=EF=BC=8C?= =?UTF-8?q?=E6=98=8E=E7=A1=AE=E6=9C=AA=E6=89=BE=E5=88=B0=E7=9B=AE=E6=A0=87?= =?UTF-8?q?=E5=AD=97=E7=AC=A6=E4=B8=B2=E6=97=B6=E4=BD=BF=E7=94=A8SIESTA?= =?UTF-8?q?=E9=BB=98=E8=AE=A4=E5=80=BC?= MIME-Version: 1.0 Content-Type: text/plain; charset=UTF-8 Content-Transfer-Encoding: 8bit --- dftio/io/siesta/siesta_parser.py | 4 ++-- 1 file changed, 2 insertions(+), 2 deletions(-) diff --git a/dftio/io/siesta/siesta_parser.py b/dftio/io/siesta/siesta_parser.py index 7a6547e..1832aa2 100644 --- a/dftio/io/siesta/siesta_parser.py +++ b/dftio/io/siesta/siesta_parser.py @@ -88,8 +88,8 @@ def find_content(path, str_to_find, if for_system_label and system_label_content is None: - print(f"don't find {str_to_find} in {file_path}.\ - use the default value: siesta") + print(f"Warning: Don't find {str_to_find} in {file_path}.\ + use SIESTA default value: siesta") if len(targeted_files) > 1: file_path = targeted_files[-1] From 8f0264f3d5d682968833a8ef838fe6c37d1d7822 Mon Sep 17 00:00:00 2001 From: AsymmetryChou <181240085@smail.nju.edu.cn> Date: Sat, 12 Jul 2025 18:49:09 +0800 Subject: [PATCH 21/40] =?UTF-8?q?=E5=A2=9E=E5=BC=BASiestaParser=E4=BB=A5?= =?UTF-8?q?=E6=A3=80=E6=9F=A5SIESTA=E8=BE=93=E5=85=A5=E6=96=87=E4=BB=B6?= =?UTF-8?q?=E4=B8=ADWriteKbands=E8=AE=BE=E7=BD=AE=EF=BC=8C=E7=A1=AE?= =?UTF-8?q?=E4=BF=9D=E5=85=B6=E4=B8=BAtrue=E4=BB=A5=E6=8F=90=E5=8F=96k?= =?UTF-8?q?=E7=82=B9=E5=92=8C=E7=89=B9=E5=BE=81=E5=80=BC?= MIME-Version: 1.0 Content-Type: text/plain; charset=UTF-8 Content-Transfer-Encoding: 8bit --- dftio/io/siesta/siesta_parser.py | 17 +++++++++++++++++ 1 file changed, 17 insertions(+) diff --git a/dftio/io/siesta/siesta_parser.py b/dftio/io/siesta/siesta_parser.py index 1832aa2..62d6167 100644 --- a/dftio/io/siesta/siesta_parser.py +++ b/dftio/io/siesta/siesta_parser.py @@ -67,6 +67,11 @@ def find_content(path, str_to_find, continue if for_Kpt_bands: + # SIESTA outputs the kpoints for band in log when + # WriteKbands is set to true. + # However, the name of the log file is not fixed. + # Therefore, we target the log file by searching for 'WELCOME' + # in all the files in the directory except for some specific file types. skip_format = ['.TSHS', '.DM', 'xml','BONDS','ORB_INDX',\ 'psf','nc','ion','psdump','xml'] if any(file.endswith(ext) for ext in skip_format): @@ -166,6 +171,18 @@ def get_eigenvalue(self, idx, band_index_min=0): - _keys.ENERGY_EIGENVALUE_KEY (np.ndarray): Eigenvalues of shape (1, num_kpts, num_bands), dtype float32. - _keys.KPOINT_KEY (np.ndarray): K-point coordinates of shape (num_kpts, 3), dtype float32. """ + RUN_file, _ = SiestaParser.find_content(path=self.raw_datas[idx], + str_to_find='WriteKbands', + for_Kpt_bands=False) + with open(RUN_file, 'r') as file: + lines = file.readlines() + for line in lines: + if 'WriteKbands' in line.split(): + if 'true' not in line.lower(): + raise ValueError("WriteKbands is not set to true in the SIESTA input file. \ + Cannot extract k-points and eigenvalues.") + + log_file,_ = SiestaParser.find_content(path=self.raw_datas[idx], str_to_find='WELCOME', for_Kpt_bands=True) From 235f8b6faa5619204ecc62bb2178c633c001f5fe Mon Sep 17 00:00:00 2001 From: AsymmetryChou <181240085@smail.nju.edu.cn> Date: Sat, 12 Jul 2025 18:49:36 +0800 Subject: [PATCH 22/40] =?UTF-8?q?=E5=A2=9E=E5=BC=BASiestaParser=20findcont?= =?UTF-8?q?ent=E5=87=BD=E6=95=B0=E4=BB=A5=E6=94=AF=E6=8C=81=E4=B8=8D?= =?UTF-8?q?=E5=8C=BA=E5=88=86=E5=A4=A7=E5=B0=8F=E5=86=99=E7=9A=84=E5=AD=97?= =?UTF-8?q?=E7=AC=A6=E4=B8=B2=E6=90=9C=E7=B4=A2?= MIME-Version: 1.0 Content-Type: text/plain; charset=UTF-8 Content-Transfer-Encoding: 8bit --- dftio/io/siesta/siesta_parser.py | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/dftio/io/siesta/siesta_parser.py b/dftio/io/siesta/siesta_parser.py index 62d6167..8f7af52 100644 --- a/dftio/io/siesta/siesta_parser.py +++ b/dftio/io/siesta/siesta_parser.py @@ -82,7 +82,7 @@ def find_content(path, str_to_find, try: with open(file_path, 'r') as f: content = f.read() - match = re.search(r'\b'+str_to_find+r'\b\s*(\S+)', content) + match = re.search(r'\b'+str_to_find+r'\b\s*(\S+)', content, re.IGNORECASE) if match: targeted_files.append(file_path) if for_system_label: From eaeba14a44d6ebe25a9bd85202ec340650edc564 Mon Sep 17 00:00:00 2001 From: AsymmetryChou <181240085@smail.nju.edu.cn> Date: Sat, 12 Jul 2025 18:51:32 +0800 Subject: [PATCH 23/40] =?UTF-8?q?=E5=A2=9E=E5=BC=BASiestaParser=E4=BB=A5?= =?UTF-8?q?=E6=94=AF=E6=8C=81=E4=B8=8D=E5=8C=BA=E5=88=86=E5=A4=A7=E5=B0=8F?= =?UTF-8?q?=E5=86=99=E7=9A=84=E5=AD=97=E7=AC=A6=E4=B8=B2=E6=90=9C=E7=B4=A2?= =?UTF-8?q?=EF=BC=8C=E5=B9=B6=E6=94=B9=E8=BF=9BWriteKbands=E8=AE=BE?= =?UTF-8?q?=E7=BD=AE=E6=A3=80=E6=9F=A5?= MIME-Version: 1.0 Content-Type: text/plain; charset=UTF-8 Content-Transfer-Encoding: 8bit --- dftio/io/siesta/siesta_parser.py | 4 +++- 1 file changed, 3 insertions(+), 1 deletion(-) diff --git a/dftio/io/siesta/siesta_parser.py b/dftio/io/siesta/siesta_parser.py index 8f7af52..456f8ec 100644 --- a/dftio/io/siesta/siesta_parser.py +++ b/dftio/io/siesta/siesta_parser.py @@ -82,6 +82,8 @@ def find_content(path, str_to_find, try: with open(file_path, 'r') as f: content = f.read() + # Search for the string in the content with case insensitivity + # because SIESTA input files are case-insensitive. match = re.search(r'\b'+str_to_find+r'\b\s*(\S+)', content, re.IGNORECASE) if match: targeted_files.append(file_path) @@ -178,7 +180,7 @@ def get_eigenvalue(self, idx, band_index_min=0): lines = file.readlines() for line in lines: if 'WriteKbands' in line.split(): - if 'true' not in line.lower(): + if 'true' not in line.lower() or "t" not in line.lower(): raise ValueError("WriteKbands is not set to true in the SIESTA input file. \ Cannot extract k-points and eigenvalues.") From 5835a1a3362901a2ff624434d99c3b5ea9522e51 Mon Sep 17 00:00:00 2001 From: AsymmetryChou <181240085@smail.nju.edu.cn> Date: Sat, 12 Jul 2025 19:07:58 +0800 Subject: [PATCH 24/40] =?UTF-8?q?=E5=A2=9E=E5=BC=BASiestaParser=E4=BB=A5?= =?UTF-8?q?=E6=A3=80=E6=9F=A5SIESTA=E8=BE=93=E5=85=A5=E6=96=87=E4=BB=B6?= =?UTF-8?q?=E4=B8=AD=E7=9A=84WriteKbands=E8=AE=BE=E7=BD=AE=EF=BC=8C?= =?UTF-8?q?=E5=B9=B6=E7=A1=AE=E4=BF=9DSystemLabel=E8=A2=AB=E5=AE=9A?= =?UTF-8?q?=E4=B9=89?= MIME-Version: 1.0 Content-Type: text/plain; charset=UTF-8 Content-Transfer-Encoding: 8bit --- dftio/io/siesta/siesta_parser.py | 31 +++++++++++++++++-------------- 1 file changed, 17 insertions(+), 14 deletions(-) diff --git a/dftio/io/siesta/siesta_parser.py b/dftio/io/siesta/siesta_parser.py index 456f8ec..e85ec48 100644 --- a/dftio/io/siesta/siesta_parser.py +++ b/dftio/io/siesta/siesta_parser.py @@ -97,6 +97,7 @@ def find_content(path, str_to_find, if for_system_label and system_label_content is None: print(f"Warning: Don't find {str_to_find} in {file_path}.\ use SIESTA default value: siesta") + system_label_content = "siesta" if len(targeted_files) > 1: file_path = targeted_files[-1] @@ -173,6 +174,8 @@ def get_eigenvalue(self, idx, band_index_min=0): - _keys.ENERGY_EIGENVALUE_KEY (np.ndarray): Eigenvalues of shape (1, num_kpts, num_bands), dtype float32. - _keys.KPOINT_KEY (np.ndarray): K-point coordinates of shape (num_kpts, 3), dtype float32. """ + + # Check if WriteKbands is set to true in the SIESTA input file RUN_file, _ = SiestaParser.find_content(path=self.raw_datas[idx], str_to_find='WriteKbands', for_Kpt_bands=False) @@ -184,20 +187,19 @@ def get_eigenvalue(self, idx, band_index_min=0): raise ValueError("WriteKbands is not set to true in the SIESTA input file. \ Cannot extract k-points and eigenvalues.") - + # Determine log_file, system_label, and eigs_file(.bands) log_file,_ = SiestaParser.find_content(path=self.raw_datas[idx], str_to_find='WELCOME', for_Kpt_bands=True) assert os.path.exists(log_file), f"Log file {log_file} does not exist." - _,system_label = SiestaParser.find_content(path=self.raw_datas[idx], str_to_find='SystemLabel', for_system_label=True) - if system_label is None: - system_label = "siesta" + assert system_label is not None, "SystemLabel not defined." eigs_file = os.path.join(self.raw_datas[idx], system_label + ".bands") assert os.path.exists(eigs_file), f"Eigenvalue file {eigs_file} does not exist." + # Extract k-points from the log file kpts = [] with open(log_file, 'r') as file: lines = file.readlines() @@ -217,7 +219,7 @@ def get_eigenvalue(self, idx, band_index_min=0): raise ValueError("No k-points found in the log file.") kpts = np.array(kpts) # in units of Bohr^-1 - # unit change from Bohr^-1 to 2π/a + # unit from Bohr^-1 to 2π/a lattice_vec_path,_ = SiestaParser.find_content(path=self.raw_datas[idx],str_to_find='LatticeVectors') with open(lattice_vec_path, 'r') as file: lines = file.readlines() @@ -228,21 +230,21 @@ def get_eigenvalue(self, idx, band_index_min=0): lattice_vec = np.array([lines[i].split()[0:3] for i in range(counter_start_end[0]+1, counter_start_end[1])], dtype=np.float32) kpts = SiestaParser.convert_kpoints_bohr_inv_to_twopi_over_a(kpts, lattice_vec) # in units of 2π/a + + # Extract eigenvalues from the eigs_file(.bands) eigs = [] - eigs_k = [] # for each k-point + eigs_k = [] # eigenvalues for each k-point with open(eigs_file, 'r') as file: lines = file.readlines() - - # Determine the Gamma-only case or band case - isGamma :bool = False - if len(lines[2].split()) == 3: - # Gamma-only case + ## Determine the Gamma-only case or band case + isGamma :bool = None + start_line : int = None + if len(lines[2].split()) == 3: ### Gamma-only case isGamma = True start_line = 2 assert lines[2].split()[2] == '1', \ "The detected file is Gamma-only, but the number of k-points is not 1." - elif len(lines[3].split()) == 3: - # Band case + elif len(lines[3].split()) == 3: ### Band case isGamma = False start_line = 3 assert lines[3].split()[2] == str(len(kpts)), \ @@ -251,6 +253,7 @@ def get_eigenvalue(self, idx, band_index_min=0): raise ValueError("Unexpected format in .band file. Expected Gamma-only or band case.") for idx, line in enumerate(lines[start_line:]): + # Etract the number of bands, spin_degree and k-points from the first line if idx == 0: Num_bands = int(line.split()[0]) spin_degree = int(line.split()[1]) @@ -259,7 +262,7 @@ def get_eigenvalue(self, idx, band_index_min=0): Num_kpts = int(line.split()[2]) assert Num_kpts == len(kpts), f"Number of k-points in file ({Num_kpts}) does not match the number of k-points found ({len(kpts)})." continue - + # Extract eigenvalues for each k-point if line.strip(): # eliminate empty lines eigs_k.extend([float(val) for val in line.strip().split()]) if (isGamma and len(eigs_k) == Num_bands + 3) \ From e5ea14b27fd83bfe14c700f9cf0b64ca21272725 Mon Sep 17 00:00:00 2001 From: AsymmetryChou <181240085@smail.nju.edu.cn> Date: Sat, 12 Jul 2025 22:18:24 +0800 Subject: [PATCH 25/40] Add support for isolated system's enegy level plot in Bandplot --- dftio/plot/plot_eigs.py | 12 +++++++++--- 1 file changed, 9 insertions(+), 3 deletions(-) diff --git a/dftio/plot/plot_eigs.py b/dftio/plot/plot_eigs.py index 2e24bb8..9d36f77 100644 --- a/dftio/plot/plot_eigs.py +++ b/dftio/plot/plot_eigs.py @@ -77,11 +77,17 @@ def plot(self, bmin:int=0, bmax:int=None): bmax = min(bmax, nbands) assert bmax>bmin, "max should be larger than min!" - ax.plot(self.eigs[:,bmin:bmax], 'b-', lw=1) + if self.kpoints.shape[0] > 1: + ax.plot(self.eigs[:,bmin:bmax], 'b-', lw=1) + ax.set_xlabel("k-point") + ax.set_title("Band Structure") + else: + for e in self.eigs[0, bmin:bmax]: + ax.hlines(e, xmin=-0.5, xmax=0.5, color='b', linewidth=1) + ax.set_xticks([]) + ax.set_title("Energy levels") ax.text(0.5, 0.5, f"band windown: {bmin} - {bmax}", ha='center', va='center', transform=ax.transAxes) - ax.set_xlabel("k-point") ax.set_ylabel("Energy (eV)") - ax.set_title("Band Structure") plt.savefig(os.path.join(self.path, "band_structure.png"), dpi=300) plt.tight_layout() # if has gui? then plot show From b0b05d1dd5127272060ae404c0c193d6a1b44c96 Mon Sep 17 00:00:00 2001 From: AsymmetryChou <181240085@smail.nju.edu.cn> Date: Sun, 2 Nov 2025 17:46:47 +0800 Subject: [PATCH 26/40] =?UTF-8?q?=E6=9B=B4=E6=96=B0=20.gitignore=EF=BC=8C?= =?UTF-8?q?=E6=B7=BB=E5=8A=A0=E6=B5=8B=E8=AF=95=E6=96=87=E4=BB=B6=E5=92=8C?= =?UTF-8?q?=E7=A4=BA=E4=BE=8B=E6=96=87=E4=BB=B6=E7=9A=84=E5=BF=BD=E7=95=A5?= =?UTF-8?q?=E8=A7=84=E5=88=99?= MIME-Version: 1.0 Content-Type: text/plain; charset=UTF-8 Content-Transfer-Encoding: 8bit --- .gitignore | 5 +++++ 1 file changed, 5 insertions(+) diff --git a/.gitignore b/.gitignore index 3fe4c95..044faaa 100644 --- a/.gitignore +++ b/.gitignore @@ -157,3 +157,8 @@ cython_debug/ # and can be added to the global gitignore or merged into this file. For a more nuclear # option (not recommended) you can uncomment the following to ignore the entire idea folder. #.idea/ + + +# test files +test/data/siesta/siesta_out/* +example/siesta_io/siesta_io.ipynb From 6d79f4971203ae22ac67f188953d9572471b33b4 Mon Sep 17 00:00:00 2001 From: AsymmetryChou <181240085@smail.nju.edu.cn> Date: Sun, 2 Nov 2025 22:39:18 +0800 Subject: [PATCH 27/40] add total energy extractor and its unittest (to do: check func in `md`, `nscf` and `relax` ) --- .gitignore | 1 + dftio/__main__.py | 6 ++ dftio/io/abacus/abacus_parser.py | 157 +++++++++++++++++++++++++++++++ dftio/io/parse.py | 49 +++++++--- test/test_abacus_energy.py | 134 ++++++++++++++++++++++++++ 5 files changed, 336 insertions(+), 11 deletions(-) create mode 100644 test/test_abacus_energy.py diff --git a/.gitignore b/.gitignore index 044faaa..eeef986 100644 --- a/.gitignore +++ b/.gitignore @@ -162,3 +162,4 @@ cython_debug/ # test files test/data/siesta/siesta_out/* example/siesta_io/siesta_io.ipynb +CLAUDE.md diff --git a/dftio/__main__.py b/dftio/__main__.py index 26b5edf..efef750 100644 --- a/dftio/__main__.py +++ b/dftio/__main__.py @@ -153,6 +153,12 @@ def main_parser() -> argparse.ArgumentParser: default=0, help="The initial band index for eigenvalues to save.(0-band_index_min) bands will be ignored!" ) + parser_parse.add_argument( + "-energy", + "--energy", + action="store_true", + help="Whether to parse the total energy (Etot) from DFT output", + ) parser_band = subparsers.add_parser( "band", diff --git a/dftio/io/abacus/abacus_parser.py b/dftio/io/abacus/abacus_parser.py index 4a26e0d..09e31fd 100644 --- a/dftio/io/abacus/abacus_parser.py +++ b/dftio/io/abacus/abacus_parser.py @@ -414,6 +414,163 @@ def transform(self, mat, l_lefts, l_rights): return block_lefts @ mat @ block_rights.T + def _extract_energy_from_log(self, loglines, mode, nframes=None, dump_freq=1): + """ + Extract total energy from ABACUS log file. + + Parameters + ---------- + loglines : list of str + Lines from the log file + mode : str + Calculation mode (scf, nscf, md, relax) + nframes : int, optional + Expected number of frames (for MD/relax validation) + dump_freq : int, optional + Dump frequency for MD calculations (default: 1) + + Returns + ------- + np.ndarray or None + Array of energies in eV, or None if extraction fails + """ + energy = [] + + if mode in ["scf", "nscf"]: + # For SCF/NSCF, search from the end for the final energy + for line in reversed(loglines): + if "final etot is" in line: + # LTS version format: "final etot is eV" + Etot = float(line.split()[-2]) + return np.array([Etot], dtype=np.float32) + elif "TOTAL ENERGY" in line: + # Develop version format + Etot = float(line.split()[-2]) + return np.array([Etot], dtype=np.float32) + elif "convergence has NOT been achieved!" in line or \ + "convergence has not been achieved" in line: + # SCF did not converge + return None + return None + + elif mode == "md": + # For MD, extract all energies at dump intervals + nenergy = 0 + for line in loglines: + if "final etot is" in line: + if nenergy % dump_freq == 0: + energy.append(float(line.split()[-2])) + nenergy += 1 + elif "!! convergence has not been achieved" in line: + if nenergy % dump_freq == 0: + energy.append(np.nan) + nenergy += 1 + + if len(energy) == 0: + return None + + # Filter out unconverged frames (NaN values) + energy = np.array(energy, dtype=np.float32) + valid_mask = ~np.isnan(energy) + if not valid_mask.any(): + return None + + energy = energy[valid_mask] + return energy + + elif mode == "relax": + # For RELAX, extract energies synchronizing with coordinate frames + # Count coordinate frames first + ncoords = 0 + for line in loglines: + if len(line.split()) >= 2 and line.split()[1] == "COORDINATES": + ncoords += 1 + + if ncoords == 0: + return None + + # Extract energies + for line in loglines: + if line[1:14] == "final etot is": + # Add NaN for unconverged structures + while len(energy) < ncoords - 1: + energy.append(np.nan) + # Get energy for current structure + energy.append(float(line.split()[-2])) + + # Delete trailing structures with no energy + while len(energy) < ncoords: + ncoords -= 1 + + energy = energy[:ncoords] + + # Filter out unconverged structures + energy_array = np.array(energy, dtype=np.float32) + valid_mask = ~np.isnan(energy_array) + + if not valid_mask.any(): + return None + + energy_array = energy_array[valid_mask] + return energy_array + + else: + return None + + def get_etot(self, idx): + """ + Extract total energy (Etot) from ABACUS output. + + Parameters + ---------- + idx : int + Index of the structure/trajectory + + Returns + ------- + dict + Dictionary with _keys.TOTAL_ENERGY_KEY containing energy array. + Shape: [1,] for SCF/NSCF, [nframes,] for MD/RELAX. + Energy values are in eV. + Returns None if energy extraction fails or structures are unconverged. + """ + mode = self.get_mode(idx) + logfile = "running_" + mode + ".log" + logpath = os.path.join(self.raw_datas[idx], "OUT.ABACUS", logfile) + + # Check if log file exists + if not os.path.exists(logpath): + raise FileNotFoundError(f"Log file {logpath} does not exist.") + + # Read log file + with open(logpath, 'r') as f: + loglines = f.readlines() + + # Get dump frequency for MD mode + dump_freq = 1 + if mode == "md": + input_path = os.path.join(self.raw_datas[idx], "INPUT") + if os.path.exists(input_path): + with open(input_path, 'r') as f: + for line in f: + if len(line) > 0 and "md_dumpfreq" in line and "md_dumpfreq" == line.split()[0]: + dump_freq = int(line.split()[1]) + break + + # Get number of frames from dpdata system + nframes = None + if mode in ["md", "relax"]: + sys = self.raw_sys[idx] + nframes = sys.get_nframes() + + # Extract energy + energy = self._extract_energy_from_log(loglines, mode, nframes, dump_freq) + + if energy is None: + return None + + return {_keys.TOTAL_ENERGY_KEY: energy} + def get_abs_h0_folders(self, h0_root): # Build a map of all directory names to their full paths to avoid repeated os.walk calls folder_path_map = {} diff --git a/dftio/io/parse.py b/dftio/io/parse.py index f0cf5c4..18fde43 100644 --- a/dftio/io/parse.py +++ b/dftio/io/parse.py @@ -211,13 +211,13 @@ def check_blocks(self, idx, hamiltonian: bool=False, overlap: bool=False, densit return True - def write(self, idx, outroot, format, eigenvalue, hamiltonian, overlap, density_matrix, band_index_min, **kwargs): + def write(self, idx, outroot, format, eigenvalue, hamiltonian, overlap, density_matrix, band_index_min, energy=False, **kwargs): if format == "hdf5": - self.write_hdf5(idx=idx, outroot=outroot, eigenvalue=eigenvalue, hamiltonian=hamiltonian, overlap=overlap, density_matrix=density_matrix,band_index_min=band_index_min) + self.write_hdf5(idx=idx, outroot=outroot, eigenvalue=eigenvalue, hamiltonian=hamiltonian, overlap=overlap, density_matrix=density_matrix,band_index_min=band_index_min, energy=energy) elif format in ["dat", "ase"]: - self.write_dat(idx=idx, outroot=outroot, fmt=format, eigenvalue=eigenvalue, hamiltonian=hamiltonian, overlap=overlap, density_matrix=density_matrix,band_index_min=band_index_min) + self.write_dat(idx=idx, outroot=outroot, fmt=format, eigenvalue=eigenvalue, hamiltonian=hamiltonian, overlap=overlap, density_matrix=density_matrix,band_index_min=band_index_min, energy=energy) elif format == "lmdb": - self.write_lmdb(idx=idx, outroot=outroot, eigenvalue=eigenvalue, hamiltonian=hamiltonian, overlap=overlap, density_matrix=density_matrix,band_index_min=band_index_min) + self.write_lmdb(idx=idx, outroot=outroot, eigenvalue=eigenvalue, hamiltonian=hamiltonian, overlap=overlap, density_matrix=density_matrix,band_index_min=band_index_min, energy=energy) else: raise NotImplementedError(f"Format: {format} is not implemented!") @@ -242,10 +242,10 @@ def write_struct(self, structure, out_dir, fmt='dat'): else: raise NotImplementedError(f"Format: {fmt} is not implemented!") - def write_dat(self, idx, outroot, fmt='dat', eigenvalue=False, hamiltonian=False, overlap=False, density_matrix=False, band_index_min=0): + def write_dat(self, idx, outroot, fmt='dat', eigenvalue=False, hamiltonian=False, overlap=False, density_matrix=False, band_index_min=0, energy=False): # write structure os.makedirs(outroot, exist_ok=True) - + structure = self.get_structure(idx) out_dir = os.path.join(outroot, self.formula(idx=idx)+".{}".format(idx)) @@ -255,7 +255,7 @@ def write_dat(self, idx, outroot, fmt='dat', eigenvalue=False, hamiltonian=False # np.savetxt(os.path.join(out_dir, "positions.dat"), structure[_keys.POSITIONS_KEY].reshape(-1, 3)) # np.savetxt(os.path.join(out_dir, "atomic_numbers.dat"), structure[_keys.ATOMIC_NUMBERS_KEY], fmt='%d') # np.savetxt(os.path.join(out_dir, "pbc.dat"), structure[_keys.PBC_KEY]) - + # write structure self.write_struct(structure, out_dir, fmt=fmt) @@ -266,6 +266,17 @@ def write_dat(self, idx, outroot, fmt='dat', eigenvalue=False, hamiltonian=False np.save(os.path.join(out_dir, "kpoints.npy"), eigstatus[_keys.KPOINT_KEY]) np.save(os.path.join(out_dir, "eigenvalues.npy"), eigstatus[_keys.ENERGY_EIGENVALUE_KEY]) + # write energy + if energy: + if hasattr(self, 'get_etot'): + energy_data = self.get_etot(idx) + if energy_data is not None: + np.save(os.path.join(out_dir, "total_energy.npy"), energy_data[_keys.TOTAL_ENERGY_KEY]) + else: + log.warning(f"Failed to extract energy for structure {idx}") + else: + log.warning(f"Parser does not implement get_etot method") + # write blocks if any([hamiltonian is not None, overlap is not None, density_matrix is not None]) and any([hamiltonian, overlap, density_matrix]): with open(os.path.join(out_dir, "basis.dat"), 'w') as f: @@ -279,7 +290,7 @@ def write_dat(self, idx, outroot, fmt='dat', eigenvalue=False, hamiltonian=False for key_str, value in ham[i].items(): default_group.create_dataset(key_str, data=value) del ham - + if overlap: with h5py.File(os.path.join(out_dir, "overlaps.h5"), 'w') as fid: for i in range(len(ovp)): @@ -287,19 +298,19 @@ def write_dat(self, idx, outroot, fmt='dat', eigenvalue=False, hamiltonian=False for key_str, value in ovp[i].items(): default_group.create_dataset(key_str, data=value) del ovp - + if density_matrix: with h5py.File(os.path.join(out_dir, "density_matrices.h5"), 'w') as fid: for i in range(len(dm)): default_group = fid.create_group(str(i)) for key_str, value in dm[i].items(): default_group.create_dataset(key_str, data=value) - + del dm return True - def write_lmdb(self, idx, outroot, eigenvalue: bool=False, hamiltonian: bool=False, overlap: bool=False, density_matrix: bool=False,band_index_min=0): + def write_lmdb(self, idx, outroot, eigenvalue: bool=False, hamiltonian: bool=False, overlap: bool=False, density_matrix: bool=False,band_index_min=0, energy: bool=False): os.makedirs(outroot, exist_ok=True) out_dir = os.path.join(outroot, "data.{}.lmdb".format(os.getpid())) structure = self.get_structure(idx) @@ -307,6 +318,12 @@ def write_lmdb(self, idx, outroot, eigenvalue: bool=False, hamiltonian: bool=Fal ham, ovp, dm = self.get_blocks(idx, hamiltonian, overlap, density_matrix) if eigenvalue: eigstatus = self.get_eigenvalue(idx=idx, band_index_min=band_index_min) + if energy: + if hasattr(self, 'get_etot'): + energy_data = self.get_etot(idx) + else: + energy_data = None + log.warning(f"Parser does not implement get_etot method") n_frames = structure[_keys.POSITIONS_KEY].shape[0] lmdb_env = lmdb.open(out_dir, map_size=1048576000000, lock=True) @@ -321,6 +338,16 @@ def write_lmdb(self, idx, outroot, eigenvalue: bool=False, hamiltonian: bool=Fal data_dict[_keys.ENERGY_EIGENVALUE_KEY] = eigstatus[_keys.ENERGY_EIGENVALUE_KEY][nf] data_dict[_keys.KPOINT_KEY] = eigstatus[_keys.KPOINT_KEY] + if energy and energy_data is not None: + # For single structure (SCF/NSCF), energy_data has shape [1,] + # For trajectories (MD/RELAX), energy_data has shape [nframes,] + if energy_data[_keys.TOTAL_ENERGY_KEY].shape[0] == 1: + # Single structure case + data_dict[_keys.TOTAL_ENERGY_KEY] = energy_data[_keys.TOTAL_ENERGY_KEY][0] + else: + # Trajectory case + data_dict[_keys.TOTAL_ENERGY_KEY] = energy_data[_keys.TOTAL_ENERGY_KEY][nf] + if hamiltonian: data_dict["hamiltonian"] = ham[nf] if overlap: diff --git a/test/test_abacus_energy.py b/test/test_abacus_energy.py new file mode 100644 index 0000000..96957fc --- /dev/null +++ b/test/test_abacus_energy.py @@ -0,0 +1,134 @@ +import os +import pytest +import numpy as np +from dftio.io.abacus.abacus_parser import AbacusParser +from dftio.data import _keys + + +def test_abacus_scf_energy(): + """Test energy extraction for SCF calculation.""" + # Use the existing test data + test_data_dir = os.path.join(os.path.dirname(__file__), "data", "abacus") + + parser = AbacusParser( + root=[test_data_dir], + prefix="" + ) + + # Test get_etot method + energy_data = parser.get_etot(idx=0) + + assert energy_data is not None, "Energy data should not be None" + assert _keys.TOTAL_ENERGY_KEY in energy_data, f"Energy data should contain {_keys.TOTAL_ENERGY_KEY}" + + energy = energy_data[_keys.TOTAL_ENERGY_KEY] + + # Check shape - should be [1,] for SCF + assert energy.shape == (1,), f"Expected shape (1,), got {energy.shape}" + + # Check dtype + assert energy.dtype == np.float32, f"Expected dtype float32, got {energy.dtype}" + + # Check value (from the log file: -1879.7169812 eV) + expected_energy = -1879.7169812 + assert np.isclose(energy[0], expected_energy, rtol=1e-5), \ + f"Expected energy ~{expected_energy}, got {energy[0]}" + + print(f"SCF energy extraction test passed: {energy[0]} eV") + + +def test_abacus_energy_write_dat(): + """Test energy writing to dat format.""" + import tempfile + import shutil + + test_data_dir = os.path.join(os.path.dirname(__file__), "data", "abacus") + + parser = AbacusParser( + root=[test_data_dir], + prefix="" + ) + + # Create temporary output directory + with tempfile.TemporaryDirectory() as tmpdir: + parser.write( + idx=0, + outroot=tmpdir, + format="dat", + eigenvalue=False, + hamiltonian=False, + overlap=False, + density_matrix=False, + band_index_min=0, + energy=True + ) + + # Check if energy file was created + output_dir = os.path.join(tmpdir, parser.formula(idx=0) + ".0") + energy_file = os.path.join(output_dir, "total_energy.npy") + + assert os.path.exists(energy_file), f"Energy file should exist at {energy_file}" + + # Load and verify energy + loaded_energy = np.load(energy_file) + assert loaded_energy.shape == (1,), f"Expected shape (1,), got {loaded_energy.shape}" + assert np.isclose(loaded_energy[0], -1879.7169812, rtol=1e-5), \ + f"Loaded energy doesn't match expected value" + + print(f"DAT format energy write test passed") + + +def test_abacus_energy_write_lmdb(): + """Test energy writing to LMDB format.""" + import tempfile + import lmdb + import pickle + + test_data_dir = os.path.join(os.path.dirname(__file__), "data", "abacus") + + parser = AbacusParser( + root=[test_data_dir], + prefix="" + ) + + # Create temporary output directory + with tempfile.TemporaryDirectory() as tmpdir: + parser.write( + idx=0, + outroot=tmpdir, + format="lmdb", + eigenvalue=False, + hamiltonian=False, + overlap=False, + density_matrix=False, + band_index_min=0, + energy=True + ) + + # Check if LMDB was created + lmdb_path = os.path.join(tmpdir, f"data.{os.getpid()}.lmdb") + assert os.path.exists(lmdb_path), f"LMDB should exist at {lmdb_path}" + + # Open and verify energy in LMDB + env = lmdb.open(lmdb_path, readonly=True, lock=False) + with env.begin() as txn: + data = txn.get((0).to_bytes(length=4, byteorder='big')) + assert data is not None, "LMDB should contain data" + + data_dict = pickle.loads(data) + assert _keys.TOTAL_ENERGY_KEY in data_dict, \ + f"LMDB data should contain {_keys.TOTAL_ENERGY_KEY}" + + energy = data_dict[_keys.TOTAL_ENERGY_KEY] + assert np.isclose(energy, -1879.7169812, rtol=1e-5), \ + f"LMDB energy doesn't match expected value" + + env.close() + print(f"LMDB format energy write test passed") + + +if __name__ == "__main__": + test_abacus_scf_energy() + test_abacus_energy_write_dat() + test_abacus_energy_write_lmdb() + print("\nAll energy extraction tests passed!") From 1dbac383a10934deb543515734b157f7f7b7e03e Mon Sep 17 00:00:00 2001 From: AsymmetryChou <181240085@smail.nju.edu.cn> Date: Mon, 3 Nov 2025 11:09:08 +0800 Subject: [PATCH 28/40] rename abacus as abacus_scf --- test/data/{abacus => abacus_scf}/INPUT | 0 test/data/{abacus => abacus_scf}/OUT.ABACUS/BANDS_1.dat | 0 test/data/{abacus => abacus_scf}/OUT.ABACUS/INPUT | 0 test/data/{abacus => abacus_scf}/OUT.ABACUS/STRU.cif | 0 .../{abacus => abacus_scf}/OUT.ABACUS/data-HR-sparse_SPIN0.csr | 0 .../{abacus => abacus_scf}/OUT.ABACUS/data-SR-sparse_SPIN0.csr | 0 test/data/{abacus => abacus_scf}/OUT.ABACUS/running_scf.log | 0 test/data/{abacus => abacus_scf}/STRU | 0 8 files changed, 0 insertions(+), 0 deletions(-) rename test/data/{abacus => abacus_scf}/INPUT (100%) rename test/data/{abacus => abacus_scf}/OUT.ABACUS/BANDS_1.dat (100%) rename test/data/{abacus => abacus_scf}/OUT.ABACUS/INPUT (100%) rename test/data/{abacus => abacus_scf}/OUT.ABACUS/STRU.cif (100%) rename test/data/{abacus => abacus_scf}/OUT.ABACUS/data-HR-sparse_SPIN0.csr (100%) rename test/data/{abacus => abacus_scf}/OUT.ABACUS/data-SR-sparse_SPIN0.csr (100%) rename test/data/{abacus => abacus_scf}/OUT.ABACUS/running_scf.log (100%) rename test/data/{abacus => abacus_scf}/STRU (100%) diff --git a/test/data/abacus/INPUT b/test/data/abacus_scf/INPUT similarity index 100% rename from test/data/abacus/INPUT rename to test/data/abacus_scf/INPUT diff --git a/test/data/abacus/OUT.ABACUS/BANDS_1.dat b/test/data/abacus_scf/OUT.ABACUS/BANDS_1.dat similarity index 100% rename from test/data/abacus/OUT.ABACUS/BANDS_1.dat rename to test/data/abacus_scf/OUT.ABACUS/BANDS_1.dat diff --git a/test/data/abacus/OUT.ABACUS/INPUT b/test/data/abacus_scf/OUT.ABACUS/INPUT similarity index 100% rename from test/data/abacus/OUT.ABACUS/INPUT rename to test/data/abacus_scf/OUT.ABACUS/INPUT diff --git a/test/data/abacus/OUT.ABACUS/STRU.cif b/test/data/abacus_scf/OUT.ABACUS/STRU.cif similarity index 100% rename from test/data/abacus/OUT.ABACUS/STRU.cif rename to test/data/abacus_scf/OUT.ABACUS/STRU.cif diff --git a/test/data/abacus/OUT.ABACUS/data-HR-sparse_SPIN0.csr b/test/data/abacus_scf/OUT.ABACUS/data-HR-sparse_SPIN0.csr similarity index 100% rename from test/data/abacus/OUT.ABACUS/data-HR-sparse_SPIN0.csr rename to test/data/abacus_scf/OUT.ABACUS/data-HR-sparse_SPIN0.csr diff --git a/test/data/abacus/OUT.ABACUS/data-SR-sparse_SPIN0.csr b/test/data/abacus_scf/OUT.ABACUS/data-SR-sparse_SPIN0.csr similarity index 100% rename from test/data/abacus/OUT.ABACUS/data-SR-sparse_SPIN0.csr rename to test/data/abacus_scf/OUT.ABACUS/data-SR-sparse_SPIN0.csr diff --git a/test/data/abacus/OUT.ABACUS/running_scf.log b/test/data/abacus_scf/OUT.ABACUS/running_scf.log similarity index 100% rename from test/data/abacus/OUT.ABACUS/running_scf.log rename to test/data/abacus_scf/OUT.ABACUS/running_scf.log diff --git a/test/data/abacus/STRU b/test/data/abacus_scf/STRU similarity index 100% rename from test/data/abacus/STRU rename to test/data/abacus_scf/STRU From c777c6483cc3f05e8f2813282744988a7469f85e Mon Sep 17 00:00:00 2001 From: AsymmetryChou <181240085@smail.nju.edu.cn> Date: Mon, 3 Nov 2025 11:13:11 +0800 Subject: [PATCH 29/40] add abacus_md test data --- .gitignore | 1 + test/data/abacus_md/INPUT | 32 + test/data/abacus_md/KPT | 4 + test/data/abacus_md/OUT.ABACUS/INPUT | 486 ++++ test/data/abacus_md/OUT.ABACUS/MD_dump | 187 ++ test/data/abacus_md/OUT.ABACUS/STRU.cif | 35 + test/data/abacus_md/OUT.ABACUS/running_md.log | 1963 +++++++++++++++++ test/data/abacus_md/OUT.ABACUS/warning.log | 727 ++++++ test/data/abacus_md/STRU | 28 + test/data/abacus_md/Si_ONCV_PBE-1.0.upf | 1226 ++++++++++ .../data/abacus_md/Si_gga_8au_60Ry_2s2p1d.orb | 1028 +++++++++ 11 files changed, 5717 insertions(+) create mode 100644 test/data/abacus_md/INPUT create mode 100644 test/data/abacus_md/KPT create mode 100644 test/data/abacus_md/OUT.ABACUS/INPUT create mode 100644 test/data/abacus_md/OUT.ABACUS/MD_dump create mode 100644 test/data/abacus_md/OUT.ABACUS/STRU.cif create mode 100644 test/data/abacus_md/OUT.ABACUS/running_md.log create mode 100644 test/data/abacus_md/OUT.ABACUS/warning.log create mode 100644 test/data/abacus_md/STRU create mode 100644 test/data/abacus_md/Si_ONCV_PBE-1.0.upf create mode 100644 test/data/abacus_md/Si_gga_8au_60Ry_2s2p1d.orb diff --git a/.gitignore b/.gitignore index eeef986..969b856 100644 --- a/.gitignore +++ b/.gitignore @@ -163,3 +163,4 @@ cython_debug/ test/data/siesta/siesta_out/* example/siesta_io/siesta_io.ipynb CLAUDE.md +playground/* diff --git a/test/data/abacus_md/INPUT b/test/data/abacus_md/INPUT new file mode 100644 index 0000000..d596681 --- /dev/null +++ b/test/data/abacus_md/INPUT @@ -0,0 +1,32 @@ +INPUT_PARAMETERS +#Parameters (1.General) +calculation md +nbands 20 +symmetry 0 +pseudo_dir ./ +orbital_dir ./ + +#Parameters (2.Iteration) +ecutwfc 30 +scf_thr 1e-5 +scf_nmax 100 + +#Parameters (3.Basis) +basis_type lcao +ks_solver genelpa +gamma_only 1 + +#Parameters (4.Smearing) +smearing_method gaussian +smearing_sigma 0.001 + +#Parameters (5.Mixing) +mixing_type broyden +mixing_beta 0.3 +chg_extrap second-order + +#Parameters (6.MD) +md_type nve +md_nstep 10 +md_dt 1 +md_tfirst 300 diff --git a/test/data/abacus_md/KPT b/test/data/abacus_md/KPT new file mode 100644 index 0000000..c289c01 --- /dev/null +++ b/test/data/abacus_md/KPT @@ -0,0 +1,4 @@ +K_POINTS +0 +Gamma +1 1 1 0 0 0 diff --git a/test/data/abacus_md/OUT.ABACUS/INPUT b/test/data/abacus_md/OUT.ABACUS/INPUT new file mode 100644 index 0000000..56cfe3e --- /dev/null +++ b/test/data/abacus_md/OUT.ABACUS/INPUT @@ -0,0 +1,486 @@ +INPUT_PARAMETERS +#Parameters (1.System) +suffix Si_nve #the name of main output directory +ntype 1 #atom species number +calculation md #test; scf; relax; nscf; get_wf; get_pchg +esolver_type ksdft #the energy solver: ksdft, sdft, ofdft, tddft, lj, dp, ks-lr, lr +symmetry 0 #the control of symmetry +symmetry_prec 1e-06 #accuracy for symmetry +symmetry_autoclose 1 #whether to close symmetry automatically when error occurs in symmetry analysis +cal_stress 0 #calculate the stress or not +cal_force 1 #if calculate the force at the end of the electronic iteration +kpar 1 #devide all processors into kpar groups and k points will be distributed among +bndpar 1 #devide all processors into bndpar groups and bands will be distributed among each group +latname none #the name of lattice name +ecutwfc 30 #energy cutoff for wave functions +ecutrho 120 #energy cutoff for charge density and potential +nx 0 #number of points along x axis for FFT grid +ny 0 #number of points along y axis for FFT grid +nz 0 #number of points along z axis for FFT grid +ndx 0 #number of points along x axis for FFT smooth grid +ndy 0 #number of points along y axis for FFT smooth grid +ndz 0 #number of points along z axis for FFT smooth grid +cell_factor 1.2 #used in the construction of the pseudopotential tables +erf_ecut 0 #the value of the constant energy cutoff +erf_height 0 #the height of the energy step for reciprocal vectors +erf_sigma 0.1 #the width of the energy step for reciprocal vectors +fft_mode 0 #mode of FFTW +init_wfc atomic #start wave functions are from 'atomic', 'atomic+random', 'random' or +psi_initializer 0 #whether to use psi_initializer +pw_seed 0 #random seed for initializing wave functions +init_chg atomic #start charge is from 'atomic' or file +dm_to_rho 0 #reads dmr in npz format and calculates electron density +chg_extrap second-order #atomic; first-order; second-order; dm:coefficients of SIA +init_vel 0 #read velocity from STRU or not +stru_file STRU #the filename of file containing atom positions +kpoint_file KPT #the name of file containing k points +pseudo_dir ./ #the directory containing pseudo files +orbital_dir ./ #the directory containing orbital files +read_file_dir OUT.Si_nve/ #directory of files for reading +restart_load 0 #restart from disk +wannier_card none #input card for wannier functions +mem_saver 0 #Only for nscf calculations. if set to 1, then a memory saving technique will be used for many k point calculations. +diago_proc 32 #the number of procs used to do diagonalization +nbspline -1 #the order of B-spline basis +kspacing 0 0 0 #unit in 1/bohr, should be > 0, default is 0 which means read KPT file +min_dist_coef 0.2 #factor related to the allowed minimum distance between two atoms +device cpu #the computing device for ABACUS +precision double #the computing precision for ABACUS + +#Parameters (2.Electronic structure) +ks_solver genelpa #cg; dav; lapack; genelpa; elpa; scalapack_gvx; cusolver +basis_type lcao #PW; LCAO in pw; LCAO +use_paw 0 #whether to use PAW in pw calculation +nbands 20 #number of bands +nelec 0 #input number of electrons +nelec_delta 0 #change in the number of total electrons +nupdown 0 #the difference number of electrons between spin-up and spin-down +dft_functional default #exchange correlation functional +xc_temperature 0 #temperature for finite temperature functionals +pseudo_rcut 15 #default #exchange correlation functional +pseudo_mesh 0 #0: use our own mesh to do radial renormalization; 1: use mesh as in QE +nspin 1 #1: single spin; 2: up and down spin; 4: noncollinear spin +pw_diag_nmax 50 #max iteration number for cg +pw_diag_thr 0.01 #threshold for eigenvalues is cg electron iterations +diago_smooth_ethr 0 #smooth ethr for iter methods +pw_diag_ndim 4 #dimension of workspace for Davidson diagonalization +diago_cg_prec 1 #diago_cg_prec +smearing_method gaussian #type of smearing_method: gauss; fd; fixed; mp; mp2; mv +smearing_sigma 0.001 #energy range for smearing +mixing_type broyden #plain; pulay; broyden +mixing_beta 0.3 #mixing parameter: 0 means no new charge +mixing_ndim 8 #mixing dimension in pulay or broyden +mixing_restart 0 #threshold to restart mixing during SCF +mixing_gg0 1 #mixing parameter in kerker +mixing_beta_mag -10 #mixing parameter for magnetic density +mixing_gg0_mag 0 #mixing parameter in kerker +mixing_gg0_min 0.1 #the minimum kerker coefficient +mixing_angle -10 #angle mixing parameter for non-colinear calculations +mixing_tau 0 #whether to mix tau in mGGA calculation +mixing_dftu 0 #whether to mix locale in DFT+U calculation +mixing_dmr 0 #whether to mix real-space density matrix +gamma_only 1 #Only for localized orbitals set and gamma point. If set to 1, a fast algorithm is used +scf_nmax 100 #number of electron iterations +scf_thr 1e-05 #charge density error +scf_ene_thr -1 #total energy error threshold +scf_os_stop 0 #whether to stop scf when oscillation is detected +scf_os_thr -0.01 #charge density threshold for oscillation +scf_os_ndim 8 #number of old iterations used for oscillation detection +sc_os_ndim 5 #number of old iterations used for oscillation detection, for Spin-Constrained DFT +scf_thr_type 2 #type of the criterion of scf_thr, 1: reci drho for pw, 2: real drho for lcao +lspinorb 0 #consider the spin-orbit interaction +noncolin 0 #using non-collinear-spin +soc_lambda 1 #The fraction of averaged SOC pseudopotential is given by (1-soc_lambda) + +#Parameters (3.LCAO) +nb2d 0 #matrix 2d division +lmaxmax 2 #maximum of l channels used +lcao_ecut 30 #energy cutoff for LCAO +lcao_dk 0.01 #delta k for 1D integration in LCAO +lcao_dr 0.01 #delta r for 1D integration in LCAO +lcao_rmax 30 #max R for 1D two-center integration table +search_radius -1 #input search radius (Bohr) +search_pbc 1 #input periodic boundary condition +bx 0 #division of an element grid in FFT grid along x +by 0 #division of an element grid in FFT grid along y +bz 0 #division of an element grid in FFT grid along z +elpa_num_thread -1 #Number of threads need to use in elpa +num_stream 4 #the nstream in compute the LCAO with CUDA +bessel_nao_ecut 30.000000 #energy cutoff for spherical bessel functions(Ry) +bessel_nao_tolerence 1e-12 #tolerence for spherical bessel root +bessel_nao_rcut #radial cutoff for spherical bessel functions(a.u.) +bessel_nao_smooth 1 #spherical bessel smooth or not +bessel_nao_sigma 0.1 #spherical bessel smearing_sigma + +#Parameters (4.Relaxation) +relax_method cg #cg; bfgs; sd; cg; cg_bfgs; +relax_new 1 #whether to use the new relaxation method +relax 0 #allow relaxation along the specific direction +relax_scale_force 0.5 #controls the size of the first CG step if relax_new is true +relax_nmax -1 #number of ion iteration steps +relax_cg_thr 0.5 #threshold for switching from cg to bfgs, unit: eV/Angstrom +force_thr 0.001 #force threshold, unit: Ry/Bohr +force_thr_ev 0.0257112 #force threshold, unit: eV/Angstrom +force_thr_ev2 0 #force invalid threshold, unit: eV/Angstrom +stress_thr 0.5 #stress threshold +press1 0 #target pressure, unit: KBar +press2 0 #target pressure, unit: KBar +press3 0 #target pressure, unit: KBar +relax_bfgs_w1 0.01 #wolfe condition 1 for bfgs +relax_bfgs_w2 0.5 #wolfe condition 2 for bfgs +relax_bfgs_rmax 0.2 #maximal trust radius, unit: Bohr +relax_bfgs_rmin 1e-05 #minimal trust radius, unit: Bohr +relax_bfgs_init 0.5 #initial trust radius, unit: Bohr +fixed_axes None #which axes are fixed +fixed_ibrav 0 #whether to preseve lattice type during relaxation +fixed_atoms 0 #whether to preseve direct coordinates of atoms during relaxation + +#Parameters (5.Molecular dynamics) +md_type nve #choose ensemble +md_thermostat nhc #choose thermostat +md_nstep 10 #md steps +md_dt 1 #time step +md_tchain 1 #number of Nose-Hoover chains +md_tfirst 300 #temperature first +md_tlast 300 #temperature last +md_dumpfreq 1 #The period to dump MD information +md_restartfreq 5 #The period to output MD restart information +md_seed -1 #random seed for MD +md_prec_level 0 #precision level for vc-md +ref_cell_factor 1 #construct a reference cell bigger than the initial cell +md_restart 0 #whether restart +lj_rule 2 #combination rules used to construct the parameter matrix for LJ potential +lj_eshift 0 #whether to use energy shift for LJ potential +lj_rcut #cutoff radius of LJ potential +lj_epsilon #the value of epsilon for LJ potential +lj_sigma #the value of sigma for LJ potential +pot_file graph.pb #the filename of potential files for CMD such as DP +dp_rescaling 1 #rescaling factor for dp potential +dp_fparam #the frame parameter for dp potential +dp_aparam #the atomic parameter for dp potential +msst_direction 2 #the direction of shock wave +msst_vel 0 #the velocity of shock wave +msst_vis 0 #artificial viscosity +msst_tscale 0.01 #reduction in initial temperature +msst_qmass 1 #mass of thermostat +md_tfreq 0.025 #oscillation frequency, used to determine qmass of NHC +md_damp 1 #damping parameter (time units) used to add force in Langevin method +md_nraise 1 #parameters used when md_type=nvt +cal_syns 0 #calculate asynchronous overlap matrix to output for Hefei-NAMD +dmax 0.01 #maximum displacement of all atoms in one step (bohr) +md_tolerance 100 #tolerance for velocity rescaling (K) +md_pmode iso #NPT ensemble mode: iso, aniso, tri +md_pcouple xyz #whether couple different components: xyz, xy, yz, xz, none +md_pchain 1 #num of thermostats coupled with barostat +md_pfirst -1 #initial target pressure +md_plast -1 #final target pressure +md_pfreq 0.0025 #oscillation frequency, used to determine qmass of thermostats coupled with barostat +dump_force 1 #output atomic forces into the file MD_dump or not +dump_vel 1 #output atomic velocities into the file MD_dump or not +dump_virial 1 #output lattice virial into the file MD_dump or not + +#Parameters (6.orbital free density functional theory) +of_kinetic wt #kinetic energy functional, such as tf, vw, wt +of_method tn #optimization method used in OFDFT, including cg1, cg2, tn (default) +of_conv energy #the convergence criterion, potential, energy (default), or both +of_tole 1e-06 #tolerance of the energy change (in Ry) for determining the convergence, default=2e-6 Ry +of_tolp 1e-05 #tolerance of potential for determining the convergence, default=1e-5 in a.u. +of_tf_weight 1 #weight of TF KEDF +of_vw_weight 1 #weight of vW KEDF +of_wt_alpha 0.833333 #parameter alpha of WT KEDF +of_wt_beta 0.833333 #parameter beta of WT KEDF +of_wt_rho0 0 #the average density of system, used in WT KEDF, in Bohr^-3 +of_hold_rho0 0 #If set to 1, the rho0 will be fixed even if the volume of system has changed, it will be set to 1 automaticly if of_wt_rho0 is not zero +of_lkt_a 1.3 #parameter a of LKT KEDF +of_full_pw 1 #If set to 1, ecut will be ignored when collect planewaves, so that all planewaves will be used +of_full_pw_dim 0 #If of_full_pw = true, dimention of FFT is testricted to be (0) either odd or even; (1) odd only; (2) even only +of_read_kernel 0 #If set to 1, the kernel of WT KEDF will be filled from file of_kernel_file, not from formula. Only usable for WT KEDF +of_kernel_file WTkernel.txt #The name of WT kernel file. + +#Parameters (7.Stochastic DFT) +method_sto 2 #1: slow and save memory, 2: fast and waste memory +npart_sto 1 #Reduce memory when calculating Stochastic DOS +nbands_sto 256 #number of stochstic orbitals +nche_sto 100 #Chebyshev expansion orders +emin_sto 0 #trial energy to guess the lower bound of eigen energies of the Hamitonian operator +emax_sto 0 #trial energy to guess the upper bound of eigen energies of the Hamitonian operator +seed_sto 0 #the random seed to generate stochastic orbitals +initsto_ecut 0 #maximum ecut to init stochastic bands +initsto_freq 0 #frequency to generate new stochastic orbitals when running md + +#Parameters (8.DeepKS) +deepks_out_labels 0 #>0 compute descriptor for deepks +deepks_scf 0 #>0 add V_delta to Hamiltonian +deepks_equiv 0 #whether to use equivariant version of DeePKS +deepks_bandgap 0 #>0 for bandgap label +deepks_v_delta 0 #>0 for v_delta label. when output, 1 for v_delta_precalc, 2 for phialpha and grad_evdm ( can save memory ) +deepks_out_unittest 0 #if set 1, prints intermediate quantities that shall be used for making unit test +deepks_model None #file dir of traced pytorch model: 'model.ptg +bessel_descriptor_lmax 2 #lmax used in generating spherical bessel functions +bessel_descriptor_ecut 30.000000 #energy cutoff for spherical bessel functions(Ry) +bessel_descriptor_tolerence 1e-12 #tolerence for spherical bessel root +bessel_descriptor_rcut 6 #radial cutoff for spherical bessel functions(a.u.) +bessel_descriptor_smooth 1 #spherical bessel smooth or not +bessel_descriptor_sigma 0.1 #sphereical bessel smearing_sigma + +#Parameters (9.rt-tddft) +td_force_dt 0.02 #time of force change +td_vext 0 #add extern potential or not +td_vext_dire 1 #extern potential direction +init_vecpot_file 0 #init vector potential through file or not +td_print_eij -1 #print eij or not +td_edm 0 #the method to calculate the energy density matrix +td_propagator 0 #method of propagator +td_stype 0 #type of electric field in space domain +td_ttype 0 #type of electric field in time domain +td_tstart 1 # number of steps where electric field starts +td_tend 1000 #number of steps where electric field ends +td_lcut1 0.05 #cut1 of interval in length gauge +td_lcut2 0.95 #cut2 of interval in length gauge +td_gauss_freq 22.13 #frequency (freq) of Gauss type electric field +td_gauss_phase 0.0 #phase of Gauss type electric field +td_gauss_sigma 30.0 #sigma of Gauss type electric field +td_gauss_t0 100.0 #step number of time center (t0) of Gauss type electric field +td_gauss_amp 0.25 #amplitude of Gauss type electric field +td_trape_freq 1.60 #frequency of Trapezoid type electric field +td_trape_phase 0.0 #phase of Trapezoid type electric field +td_trape_t1 1875.0 #t1 of Trapezoid type electric field +td_trape_t2 5625.0 #t2 of Trapezoid type electric field +td_trape_t3 7500.0 #t3 of Trapezoid type electric field +td_trape_amp 2.74 #amplitude of Trapezoid type electric field +td_trigo_freq1 1.164656 #frequency 1 of Trigonometric type electric field +td_trigo_freq2 0.029116 #frequency 2 of Trigonometric type electric field +td_trigo_phase1 0.0 #phase 1 of Trigonometric type electric field +td_trigo_phase2 0.0 #phase 2 of Trigonometric type electric field +td_trigo_amp 2.74 #amplitude of Trigonometric type electric field +td_heavi_t0 100.0 #t0 of Heaviside type electric field +td_heavi_amp 1.0 #amplitude of Heaviside type electric field +ocp 0 #change occupation or not +ocp_set #set occupation + +#Parameters (10.lr-tddft) +lr_nstates 1 #the number of 2-particle states to be solved +nocc 20 #the number of occupied orbitals to form the 2-particle basis ( <= nelec/2) +nvirt 1 #the number of virtual orbitals to form the 2-particle basis (nocc + nvirt <= nbands) +xc_kernel LDA #exchange correlation (XC) kernel for LR-TDDFT +lr_init_xc_kernel default #The method to initalize the xc kernel +lr_solver dav #the eigensolver for LR-TDDFT +lr_thr 0.01 #convergence threshold of the LR-TDDFT eigensolver +out_wfc_lr 0 #whether to output the eigenvectors (excitation amplitudes) in the particle-hole basis +lr_unrestricted 0 #Whether to use unrestricted construction for LR-TDDFT +abs_wavelen_range 0 0 #the range of wavelength(nm) to output the absorption spectrum +abs_gauge length #whether to use length or velocity gauge to calculate the absorption spectrum in LR-TDDFT +abs_broadening 0.01 #the broadening (eta) for LR-TDDFT absorption spectrum + +#Parameters (11.Output) +out_stru 0 #output the structure files after each ion step +out_freq_elec 0 #the frequency ( >= 0) of electronic iter to output charge density and wavefunction. 0: output only when converged +out_freq_ion 0 #the frequency ( >= 0 ) of ionic step to output charge density and wavefunction. 0: output only when ion steps are finished +out_chg 0 3 #> 0 output charge density for selected electron steps, second parameter controls the precision, default is 3. +out_pot 0 #output realspace potential +out_wfc_pw 0 #output wave functions +out_wfc_r 0 #output wave functions in realspace +printe 100 #Print out energy for each band for every printe steps +out_band 0 8 #output energy and band structure (with precision 8) +out_dos 0 #output energy and dos +out_mul 0 #mulliken charge or not +out_proj_band 0 #output projected band structure +out_level m #ie(for electrons); i(for ions); +out_dm 0 #>0 output density matrix +out_dm1 0 #>0 output density matrix (multi-k points) +out_bandgap 0 #if true, print out bandgap +out_mat_hs 0 8 #output H and S matrix (with precision 8) +out_mat_tk 0 8 #output T(k) +out_mat_hs2 0 #output H(R) and S(R) matrix +out_mat_dh 0 #output of derivative of H(R) matrix +out_mat_xc 0 #output exchange-correlation matrix in KS-orbital representation +out_eband_terms 0 #output the band energy terms separately +out_hr_npz 0 #output hr(I0,JR) submatrices in npz format +out_dm_npz 0 #output dmr(I0,JR) submatrices in npz format +out_interval 1 #interval for printing H(R) and S(R) matrix during MD +out_app_flag 1 #whether output r(R), H(R), S(R), T(R), and dH(R) matrices in an append manner during MD +out_ndigits 8 #the length of decimal part of output data +out_mat_t 0 #output T(R) matrix +out_element_info 0 #output (projected) wavefunction of each element +out_mat_r 0 #output r(R) matrix +out_wfc_lcao 0 #ouput LCAO wave functions, 0, no output 1: text, 2: binary +out_dipole 0 #output dipole or not +out_efield 0 #output dipole or not +out_current 0 #output current or not +out_current_k 0 #output current for each k +out_vecpot 0 #output TDDFT vector potential or not +restart_save 0 #print to disk every step for restart +rpa 0 #true:generate output files used in rpa calculation; false:(default) +nbands_istate 5 #number of bands around Fermi level for get_wf and get_pchg calulation +bands_to_print #specify the bands to be calculated for the partial (band-decomposed) charge densities +out_pchg #specify the bands to be calculated for the partial (band-decomposed) charge densities +out_wfc_norm #specify the bands to be calculated for the norm of wavefunctions +out_wfc_re_im #specify the bands to be calculated for the real and imaginary parts of wavefunctions +if_separate_k 0 #specify whether to write the partial charge densities for all k-points to individual files or merge them +out_elf 0 3 #> 0 output electron localization function (ELF) for selected electron steps, second parameter controls the precision, default is 3. + +#Parameters (12.Postprocess) +dos_emin_ev -15 #minimal range for dos +dos_emax_ev 15 #maximal range for dos +dos_edelta_ev 0.01 #delta energy for dos +dos_scale 0.01 #scale dos range by +dos_sigma 0.07 #gauss b coefficeinet(default=0.07) +dos_nche 100 #orders of Chebyshev expansions for dos +cal_cond 0 #calculate electronic conductivities +cond_che_thr 1e-08 #control the error of Chebyshev expansions for conductivities +cond_dw 0.1 #frequency interval for conductivities +cond_wcut 10 #cutoff frequency (omega) for conductivities +cond_dt 0.02 #t interval to integrate Onsager coefficiencies +cond_dtbatch 0 #exp(iH*dt*cond_dtbatch) is expanded with Chebyshev expansion +cond_smear 1 #Smearing method for conductivities +cond_fwhm 0.4 #FWHM for conductivities +cond_nonlocal 1 #Nonlocal effects for conductivities +berry_phase 0 #calculate berry phase or not +gdir 3 #calculate the polarization in the direction of the lattice vector +towannier90 0 #use wannier90 code interface or not +nnkpfile seedname.nnkp #the wannier90 code nnkp file name +wannier_spin up #calculate spin in wannier90 code interface +wannier_method 1 #different implementation methods under Lcao basis set +out_wannier_mmn 1 #output .mmn file or not +out_wannier_amn 1 #output .amn file or not +out_wannier_unk 0 #output UNK. file or not +out_wannier_eig 1 #output .eig file or not +out_wannier_wvfn_formatted 1 #output UNK. file in text format or in binary format + +#Parameters (13.Model) +efield_flag 0 #add electric field +dip_cor_flag 0 #dipole correction +efield_dir 2 #the direction of the electric field or dipole correction +efield_pos_max -1 #position of the maximum of the saw-like potential along crystal axis efield_dir +efield_pos_dec -1 #zone in the unit cell where the saw-like potential decreases +efield_amp 0 #amplitude of the electric field +gate_flag 0 #compensating charge or not +zgate 0.5 #position of charged plate +block 0 #add a block potential or not +block_down 0.45 #low bound of the block +block_up 0.55 #high bound of the block +block_height 0.1 #height of the block +imp_sol 0 #calculate implicit solvation correction or not +eb_k 80 #the relative permittivity of the bulk solvent +tau 1.0798e-05 #the effective surface tension parameter +sigma_k 0.6 #the width of the diffuse cavity +nc_k 0.00037 #the cut-off charge density + +#Parameters (14.vdW Correction) +vdw_method none #the method of calculating vdw (none ; d2 ; d3_0 ; d3_bj +vdw_s6 default #scale parameter of d2/d3_0/d3_bj +vdw_s8 default #scale parameter of d3_0/d3_bj +vdw_a1 default #damping parameter of d3_0/d3_bj +vdw_a2 default #damping parameter of d3_bj +vdw_d 20 #damping parameter of d2 +vdw_abc 0 #third-order term? +vdw_c6_file default #filename of C6 +vdw_c6_unit Jnm6/mol #unit of C6, Jnm6/mol or eVA6 +vdw_r0_file default #filename of R0 +vdw_r0_unit A #unit of R0, A or Bohr +vdw_cutoff_type radius #expression model of periodic structure, radius or period +vdw_cutoff_radius 0 #radius cutoff for periodic structure +vdw_radius_unit Bohr #unit of radius cutoff for periodic structure +vdw_cn_thr 40 #radius cutoff for cn +vdw_cn_thr_unit Bohr #unit of cn_thr, Bohr or Angstrom +vdw_cutoff_period 3 3 3 #periods of periodic structure + +#Parameters (15.exx) +exx_hybrid_alpha 0 #fraction of Fock exchange in hybrid functionals +exx_hse_omega 0.11 #range-separation parameter in HSE functional +exx_separate_loop 1 #if 1, a two-step method is employed, else it will start with a GGA-Loop, and then Hybrid-Loop +exx_hybrid_step 100 #the maximal electronic iteration number in the evaluation of Fock exchange +exx_mixing_beta 1 #mixing_beta for outer-loop when exx_separate_loop=1 +exx_lambda 0.3 #used to compensate for divergence points at G=0 in the evaluation of Fock exchange using lcao_in_pw method +exx_real_number 1 #exx calculated in real or complex +exx_pca_threshold 0.0001 #threshold to screen on-site ABFs in exx +exx_c_threshold 0.0001 #threshold to screen C matrix in exx +exx_v_threshold 0.1 #threshold to screen C matrix in exx +exx_dm_threshold 0.0001 #threshold to screen density matrix in exx +exx_schwarz_threshold 0 #threshold to screen exx using Cauchy-Schwartz inequality +exx_cauchy_threshold 1e-07 #threshold to screen exx using Cauchy-Schwartz inequality +exx_c_grad_threshold 0.0001 #threshold to screen nabla C matrix in exx +exx_v_grad_threshold 0.1 #threshold to screen nabla V matrix in exx +exx_c_grad_r_threshold 0.0001 #threshold to screen nabla C matrix in exx +exx_v_grad_r_threshold 0.1 #threshold to screen nabla V matrix in exx +exx_cauchy_force_threshold 1e-07 #threshold to screen exx force using Cauchy-Schwartz inequality +exx_cauchy_stress_threshold 1e-07 #threshold to screen exx stress using Cauchy-Schwartz inequality +exx_ccp_rmesh_times 1 #how many times larger the radial mesh required for calculating Columb potential is to that of atomic orbitals +exx_distribute_type htime #exx_distribute_type +exx_opt_orb_lmax 0 #the maximum l of the spherical Bessel functions for opt ABFs +exx_opt_orb_ecut 0 #the cut-off of plane wave expansion for opt ABFs +exx_opt_orb_tolerence 0 #the threshold when solving for the zeros of spherical Bessel functions for opt ABFs +exx_symmetry_realspace 0 #whether to reduce real-space sector in Hexx calculation +rpa_ccp_rmesh_times 10 #how many times larger the radial mesh required for calculating Columb potential is to that of atomic orbitals +out_ri_cv 0 #Whether to output the coefficient tensor C and ABFs-representation Coulomb matrix V + +#Parameters (16.dft+u) +dft_plus_u 0 #DFT+U correction method +dft_plus_dmft 0 #true:DFT+DMFT; false: standard DFT calcullation(default) +yukawa_lambda -1 #default:0.0 +yukawa_potential 0 #default: false +uramping -1 #increasing U values during SCF +omc 0 #the mode of occupation matrix control +onsite_radius 0 #radius of the sphere for onsite projection (Bohr) +hubbard_u 0 #Hubbard Coulomb interaction parameter U(ev) +orbital_corr -1 #which correlated orbitals need corrected ; d:2 ,f:3, do not need correction:-1 + +#Parameters (17.non-collinear spin-constrained DFT) +sc_mag_switch 0 #switch to control spin-constrained DFT +decay_grad_switch 0 #switch to control gradient break condition +sc_thr 1e-06 #Convergence criterion of spin-constrained iteration (RMS) in uB +nsc 100 #Maximal number of spin-constrained iteration +nsc_min 2 #Minimum number of spin-constrained iteration +sc_scf_nmin 2 #Minimum number of outer scf loop before initializing lambda loop +alpha_trial 0.01 #Initial trial step size for lambda in eV/uB^2 +sccut 3 #Maximal step size for lambda in eV/uB +sc_drop_thr 0.001 #Convergence criterion ratio of lambda iteration in Spin-constrained DFT +sc_scf_thr 0.001 #Density error threshold for inner loop of spin-constrained SCF + +#Parameters (18.Quasiatomic Orbital analysis) +qo_switch 0 #switch to control quasiatomic orbital analysis +qo_basis szv #type of QO basis function: hydrogen: hydrogen-like basis, pswfc: read basis from pseudopotential +qo_thr 1e-06 #accuracy for evaluating cutoff radius of QO basis function +qo_strategy all #strategy to generate generate radial orbitals +qo_screening_coeff 0.1 #rescale the shape of radial orbitals + +#Parameters (19.PEXSI) +pexsi_npole 40 #Number of poles in expansion +pexsi_inertia 1 #Whether inertia counting is used at the very beginning of PEXSI process +pexsi_nmax 80 #Maximum number of PEXSI iterations after each inertia counting procedure +pexsi_comm 1 #Whether to construct PSelInv communication pattern +pexsi_storage 1 #Storage space used by the Selected Inversion algorithm for symmetric matrices +pexsi_ordering 0 #Ordering strategy for factorization and selected inversion +pexsi_row_ordering 1 #Row permutation strategy for factorization and selected inversion, 0: NoRowPerm, 1: LargeDiag +pexsi_nproc 1 #Number of processors for parmetis +pexsi_symm 1 #Matrix symmetry +pexsi_trans 0 #Whether to transpose +pexsi_method 1 #pole expansion method, 1: Cauchy Contour Integral, 2: Moussa optimized method +pexsi_nproc_pole 1 #Number of processes used by each pole +pexsi_temp 0.015 #Temperature, in the same unit as H +pexsi_gap 0 #Spectral gap +pexsi_delta_e 20 #An upper bound for the spectral radius of S^{-1} H +pexsi_mu_lower -10 #Initial guess of lower bound for mu +pexsi_mu_upper 10 #Initial guess of upper bound for mu +pexsi_mu 0 #Initial guess for mu (for the solver) +pexsi_mu_thr 0.05 #Stopping criterion in terms of the chemical potential for the inertia counting procedure +pexsi_mu_expand 0.3 #If the chemical potential is not in the initial interval, the interval is expanded by muInertiaExpansion +pexsi_mu_guard 0.2 #Safe guard criterion in terms of the chemical potential to reinvoke the inertia counting procedure +pexsi_elec_thr 0.001 #Stopping criterion of the PEXSI iteration in terms of the number of electrons compared to numElectronExact +pexsi_zero_thr 1e-10 #if the absolute value of matrix element is less than ZERO_Limit, it will be considered as 0 + +#Parameters (20.Test) +out_alllog 0 #output information for each processor, when parallel +nurse 0 #for coders +t_in_h 1 #calculate the kinetic energy or not +vl_in_h 1 #calculate the local potential or not +vnl_in_h 1 #calculate the nonlocal potential or not +vh_in_h 1 #calculate the hartree potential or not +vion_in_h 1 #calculate the local ionic potential or not +test_force 0 #test the force +test_stress 0 #test the stress +test_skip_ewald 0 #whether to skip ewald +ri_hartree_benchmark none #whether to use the RI approximation for the Hartree term in LR-TDDFT for benchmark (with FHI-aims/ABACUS read-in style) +aims_nbasis #the number of basis functions for each atom type used in FHI-aims (for benchmark) +rdmft 0 #whether to perform rdmft calculation, default is false +rdmft_power_alpha 0.656 #the alpha parameter of power-functional, g(occ_number) = occ_number^alpha used in exx-type functionals such as muller and power diff --git a/test/data/abacus_md/OUT.ABACUS/MD_dump b/test/data/abacus_md/OUT.ABACUS/MD_dump new file mode 100644 index 0000000..1c45bd9 --- /dev/null +++ b/test/data/abacus_md/OUT.ABACUS/MD_dump @@ -0,0 +1,187 @@ +MDSTEP: 0 +LATTICE_CONSTANT: 1.000000064679 Angstrom +LATTICE_VECTORS + 5.430900000000 0.000000000000 0.000000000000 + 0.000000000000 5.430900000000 0.000000000000 + 0.000000000000 0.000000000000 5.430900000000 +INDEX LABEL POSITION (Angstrom) FORCE (eV/Angstrom) VELOCITY (Angstrom/fs) + 0 Si 0.000000000000 0.000000000000 0.000000000000 -0.000000000000 -0.000000000000 0.000000000000 0.001774710155 -0.000471867610 0.001844892851 + 1 Si 0.000000000000 2.715450000000 2.715450000000 -0.000000000000 0.000000000000 -0.000000000000 0.000507032587 -0.001458427908 0.003327304096 + 2 Si 2.715450000000 0.000000000000 2.715450000000 0.000000000000 -0.000000000000 -0.000000000000 -0.005841105127 0.001579992773 -0.000866866642 + 3 Si 2.715450000000 2.715450000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.004918280095 -0.005653767099 0.000814883006 + 4 Si 1.357725000000 1.357725000000 1.357725000000 -0.000000000000 0.000000000000 0.000000000000 0.001113143546 0.004188360856 -0.002568318177 + 5 Si 1.357725000000 4.073175000000 4.073175000000 -0.000000000000 0.000000000000 -0.000000000000 -0.000388231674 -0.000506513065 0.001017177031 + 6 Si 4.073175000000 1.357725000000 4.073175000000 0.000000000000 -0.000000000000 -0.000000000000 -0.004213329351 -0.000407404089 0.000336886427 + 7 Si 4.073175000000 4.073175000000 1.357725000000 0.000000000000 -0.000000000000 0.000000000000 0.002129499768 0.002729626142 -0.003905958593 + + +MDSTEP: 1 +LATTICE_CONSTANT: 1.000000064679 Angstrom +LATTICE_VECTORS + 5.430900000000 0.000000000000 0.000000000000 + 0.000000000000 5.430900000000 0.000000000000 + 0.000000000000 0.000000000000 5.430900000000 +INDEX LABEL POSITION (Angstrom) FORCE (eV/Angstrom) VELOCITY (Angstrom/fs) + 0 Si 0.001774710155 5.430428132390 0.001844892851 -0.003193034303 0.068106182174 -0.064358303080 0.001774161677 -0.000460168769 0.001833837797 + 1 Si 0.000507032587 2.713991572092 2.718777304096 -0.042441797578 0.049259641452 -0.046518040605 0.000499742209 -0.001449966405 0.003319313527 + 2 Si 2.709608894873 0.001579992773 2.714583133358 0.018896987216 -0.005406295139 -0.049016816667 -0.005837859124 0.001579064115 -0.000875286434 + 3 Si 2.720368280095 2.709796232901 0.000814883006 -0.025356533063 0.117655498297 -0.034284181039 0.004913924514 -0.005633556996 0.000808993891 + 4 Si 1.358838143546 1.361913360856 1.355156681823 -0.029884661029 -0.031109456608 0.047216675548 0.001108010151 0.004183017075 -0.002560207601 + 5 Si 1.357336768326 4.072668486935 4.074192177031 0.037402951211 -0.058648932807 0.054830837253 -0.000381806836 -0.000516587401 0.001026595519 + 6 Si 4.068961670649 1.357317595911 4.073511886427 0.057189475800 -0.094159727069 -0.007743857703 -0.004203505712 -0.000423578240 0.000335556237 + 7 Si 4.075304499768 4.075904626142 1.353819041407 -0.012613388254 -0.045696910300 0.099873686295 0.002127333121 0.002721776621 -0.003888802935 + + +MDSTEP: 2 +LATTICE_CONSTANT: 1.000000064679 Angstrom +LATTICE_VECTORS + 5.430900000000 0.000000000000 0.000000000000 + 0.000000000000 5.430900000000 0.000000000000 + 0.000000000000 0.000000000000 5.430900000000 +INDEX LABEL POSITION (Angstrom) FORCE (eV/Angstrom) VELOCITY (Angstrom/fs) + 0 Si 0.003548323353 5.429979662462 0.003667675594 -0.005835448146 0.134407319494 -0.128871070009 0.001772610822 -0.000425382305 0.001800646101 + 1 Si 0.000999484417 2.712550067191 2.722088627053 -0.084250905793 0.097808908567 -0.091147267771 0.000477979753 -0.001424703917 0.003295666267 + 2 Si 2.703774281752 0.003158128229 2.713699427131 0.036127106614 -0.011135513898 -0.096766026529 -0.005828407440 0.001576222669 -0.000900328071 + 3 Si 2.725277849027 2.704182886009 0.001617987782 -0.050172891436 0.235355894885 -0.066000662748 0.004900950556 -0.005572918974 0.000791767607 + 4 Si 1.359941020303 1.366091034149 1.352604584797 -0.060693511930 -0.062408320319 0.094842068250 0.001092451217 0.004166953194 -0.002535805666 + 5 Si 1.356961386328 4.072141825198 4.075228191038 0.074194930031 -0.115559936786 0.107659361832 -0.000362637271 -0.000546511878 0.001054507038 + 6 Si 4.064767988577 1.356877843519 4.073846112474 0.115387983128 -0.187913840743 -0.017757507706 -0.004173861468 -0.000472031019 0.000331175777 + 7 Si 4.077429666243 4.078618553243 1.349947394131 -0.024757262468 -0.090554511200 0.198041104680 0.002120913832 0.002698372230 -0.003837629052 + + +MDSTEP: 3 +LATTICE_CONSTANT: 1.000000064679 Angstrom +LATTICE_VECTORS + 5.430900000000 0.000000000000 0.000000000000 + 0.000000000000 5.430900000000 0.000000000000 + 0.000000000000 0.000000000000 5.430900000000 +INDEX LABEL POSITION (Angstrom) FORCE (eV/Angstrom) VELOCITY (Angstrom/fs) + 0 Si 0.005319931800 5.429577367780 0.005446185053 -0.007169165484 0.198501972352 -0.193139698476 0.001770376973 -0.000368197293 0.001745333167 + 1 Si 0.001462992092 2.711142164257 2.725368636631 -0.124668869502 0.144435441737 -0.132787804898 0.000442092860 -0.001383092744 0.003257200144 + 2 Si 2.697952079994 0.004732438112 2.712782477215 0.052628648098 -0.017598171455 -0.142143018966 -0.005813161548 0.001571286982 -0.000941366327 + 3 Si 2.730170181208 2.698650394953 0.002398418220 -0.075677787203 0.352967328834 -0.095389101456 0.004879332738 -0.005471860603 0.000764045114 + 4 Si 1.361023045979 1.370247267244 1.350085070490 -0.092504197039 -0.093621438408 0.141301306035 0.001066135902 0.004140151408 -0.002495242480 + 5 Si 1.356611493784 4.071575463179 4.076301191107 0.109992336700 -0.170032816510 0.158661089707 -0.000330998770 -0.000595569160 0.001100253848 + 6 Si 4.060613947713 1.356373533872 4.074174237981 0.174141317754 -0.280679542310 -0.029698567650 -0.004124127991 -0.000552522970 0.000323024078 + 7 Si 4.079546327432 4.081301370603 1.346143783303 -0.036742283325 -0.133972774240 0.293195795705 0.002110349836 0.002659804381 -0.003753247544 + + +MDSTEP: 4 +LATTICE_CONSTANT: 1.000000064679 Angstrom +LATTICE_VECTORS + 5.430900000000 0.000000000000 0.000000000000 + 0.000000000000 5.430900000000 0.000000000000 + 0.000000000000 0.000000000000 5.430900000000 +INDEX LABEL POSITION (Angstrom) FORCE (eV/Angstrom) VELOCITY (Angstrom/fs) + 0 Si 0.007089077300 5.429243267876 0.007158341927 -0.007651000183 0.259769479014 -0.256012718664 0.001767831261 -0.000289478377 0.001668180660 + 1 Si 0.001883670138 2.709783881702 2.728603027342 -0.164063105911 0.188661910972 -0.171905356306 0.000392496343 -0.001325875428 0.003204861917 + 2 Si 2.692147958655 0.006300702193 2.711816694477 0.068779417640 -0.025169296605 -0.185273112182 -0.005792306854 0.001563940662 -0.000997607759 + 3 Si 2.735036514503 2.693239164802 0.003146078009 -0.101749880688 0.469062670313 -0.121812319984 0.004848855357 -0.005330657589 0.000726735654 + 4 Si 1.362073292106 1.374371336964 1.347614099838 -0.124734486358 -0.124080004776 0.186602426709 0.001028820041 0.004102756057 -0.002438917290 + 5 Si 1.356299388788 4.070950686878 4.077428698734 0.145114481811 -0.221569585401 0.207065588023 -0.000287178165 -0.000662836096 0.001163076019 + 6 Si 4.056519732594 1.355772797580 4.074492160631 0.233230071627 -0.370961241466 -0.044051762857 -0.004054152360 -0.000664457623 0.000310355722 + 7 Si 4.081650365916 4.083938162004 1.342440899042 -0.048925497938 -0.175713932052 0.385387255260 0.002095634377 0.002606608395 -0.003636684922 + + +MDSTEP: 5 +LATTICE_CONSTANT: 1.000000064679 Angstrom +LATTICE_VECTORS + 5.430900000000 0.000000000000 0.000000000000 + 0.000000000000 5.430900000000 0.000000000000 + 0.000000000000 0.000000000000 5.430900000000 +INDEX LABEL POSITION (Angstrom) FORCE (eV/Angstrom) VELOCITY (Angstrom/fs) + 0 Si 0.008855594321 5.428998411025 0.008782546373 -0.007422266348 0.316990956316 -0.316604719846 0.001765242072 -0.000190406188 0.001569820128 + 1 Si 0.002247984778 2.708490413401 2.731778360465 -0.202052663927 0.230423367551 -0.208204082209 0.000329607336 -0.001253887661 0.003139569168 + 2 Si 2.686367466287 0.007860319436 2.710787261697 0.084229581929 -0.034479564181 -0.225512831295 -0.005766023954 0.001553694565 -0.001068169921 + 3 Si 2.739867891921 2.687989079775 0.003851889527 -0.127112469976 0.582412490430 -0.144740543023 0.004809542858 -0.005150041965 0.000680948921 + 4 Si 1.363080686061 1.378452779358 1.345207235910 -0.157898767321 -0.152997242107 0.230603636986 0.000980271123 0.004055161514 -0.002367252322 + 5 Si 1.356037137453 4.070249790988 4.078627343145 0.178846740656 -0.269530257235 0.251931523061 -0.000231530195 -0.000747194061 0.001241919584 + 6 Si 4.052505642992 1.355044618626 4.074794949425 0.292480793755 -0.457909558452 -0.061391972393 -0.003963849137 -0.000806835706 0.000292243277 + 7 Si 4.083737596186 4.086514587392 1.338870413458 -0.061070948767 -0.214910192322 0.473918988719 0.002076739897 0.002539509501 -0.003489078835 + + +MDSTEP: 6 +LATTICE_CONSTANT: 1.000000064679 Angstrom +LATTICE_VECTORS + 5.430900000000 0.000000000000 0.000000000000 + 0.000000000000 5.430900000000 0.000000000000 + 0.000000000000 0.000000000000 5.430900000000 +INDEX LABEL POSITION (Angstrom) FORCE (eV/Angstrom) VELOCITY (Angstrom/fs) + 0 Si 0.010619561445 5.428862455500 0.010297982183 -0.006542193668 0.369516410640 -0.374617308445 0.001762843347 -0.000072482378 0.001451086464 + 1 Si 0.002542884810 2.707276106381 2.734882165678 -0.238592577485 0.269373980611 -0.240901173603 0.000253916137 -0.001168035694 0.003062424763 + 2 Si 2.680615910747 0.009408091324 2.709680354636 0.098545548701 -0.045803894250 -0.262149078958 -0.005734628020 0.001539903990 -0.001151937340 + 3 Si 2.744655600218 2.682939080873 0.004507975851 -0.151420895985 0.691145393584 -0.164139766086 0.004761698192 -0.004931278401 0.000627891453 + 4 Si 1.364033834352 1.382481659992 1.342879595194 -0.191437531470 -0.179572750670 0.272016124451 0.000920264385 0.003998034784 -0.002280915540 + 5 Si 1.355836328398 4.069456298757 4.079912537902 0.210901303488 -0.313221840804 0.293179897261 -0.000164581788 -0.000847295460 0.001335555310 + 6 Si 4.048592034321 1.354159126168 4.075076647184 0.351288610513 -0.540876851880 -0.081296710729 -0.003853266579 -0.000978400796 0.000267733135 + 7 Si 4.085803845709 4.089017181006 1.335462741371 -0.072742264094 -0.250560447232 0.557908016109 0.002053754326 0.002459553955 -0.003311838244 + + +MDSTEP: 7 +LATTICE_CONSTANT: 1.000000064679 Angstrom +LATTICE_VECTORS + 5.430900000000 0.000000000000 0.000000000000 + 0.000000000000 5.430900000000 0.000000000000 + 0.000000000000 0.000000000000 5.430900000000 +INDEX LABEL POSITION (Angstrom) FORCE (eV/Angstrom) VELOCITY (Angstrom/fs) + 0 Si 0.012381281016 5.428853446269 0.011684719301 -0.005045569513 0.416816390936 -0.429275316312 0.001760852876 0.000062588801 0.001312998971 + 1 Si 0.002755817053 2.706154342012 2.737903209990 -0.273391715824 0.304811579608 -0.269575805290 0.000165970776 -0.001069405800 0.002974738318 + 2 Si 2.674898210246 0.010940127417 2.708483387017 0.111561188309 -0.059314936757 -0.294811793652 -0.005698537240 0.001521847355 -0.001247608488 + 3 Si 2.749391288304 2.678126522972 0.005107672433 -0.174410421910 0.793853385344 -0.179807987295 0.004705728988 -0.004676194884 0.000568810325 + 4 Si 1.364921214832 1.386448848927 1.340645404831 -0.224886797655 -0.202891604747 0.309867092991 0.000848750876 0.003932337523 -0.002180963392 + 5 Si 1.355707973876 4.068555200069 4.081298453765 0.241299154233 -0.352284370286 0.330697613137 -0.000086905709 -0.000961611826 0.001442720967 + 6 Si 4.044799109835 1.353087817033 4.075330415694 0.408672981704 -0.619005324529 -0.103392325934 -0.003722725275 -0.001177637879 0.000236008443 + 7 Si 4.087845104837 4.091433695302 1.332246736969 -0.083798819343 -0.281985119568 0.636298522355 0.002026864707 0.002368076711 -0.003106705144 + + +MDSTEP: 8 +LATTICE_CONSTANT: 1.000000064679 Angstrom +LATTICE_VECTORS + 5.430900000000 0.000000000000 0.000000000000 + 0.000000000000 5.430900000000 0.000000000000 + 0.000000000000 0.000000000000 5.430900000000 +INDEX LABEL POSITION (Angstrom) FORCE (eV/Angstrom) VELOCITY (Angstrom/fs) + 0 Si 0.014141267197 5.428987633103 0.012923980125 -0.003422974525 0.458042741569 -0.479703584558 0.001759398204 0.000212866463 0.001156860435 + 1 Si 0.002874826362 2.705137294780 2.740831642314 -0.306165470482 0.336215708370 -0.294000064436 0.000066418179 -0.000959294265 0.002877930888 + 2 Si 2.669218836268 0.012451786034 2.707185137659 0.123254527933 -0.075474023950 -0.323370345734 -0.005658202110 0.001498694176 -0.001353795831 + 3 Si 2.754067058194 2.673586691105 0.005645596501 -0.195893101961 0.889759418670 -0.191728777370 0.004642120636 -0.004386994730 0.000504990135 + 4 Si 1.365731336104 1.390346335038 1.338517668411 -0.258023768506 -0.222013855853 0.343977949581 0.000765799612 0.003859350002 -0.002068650105 + 5 Si 1.355662516981 4.067533075104 4.082797979836 0.270076323105 -0.386591325093 0.363954817477 0.000000935074 -0.001088531130 0.001562043883 + 6 Si 4.041146583770 1.351803850409 4.075548664070 0.464071629052 -0.691335851810 -0.127515597256 -0.003572810832 -0.001402719840 0.000196344568 + 7 Si 4.089857575124 4.093753334427 1.329249331084 -0.093897164617 -0.308602811903 0.708385602296 0.001996341237 0.002266629323 -0.002875723973 + + +MDSTEP: 9 +LATTICE_CONSTANT: 1.000000064679 Angstrom +LATTICE_VECTORS + 5.430900000000 0.000000000000 0.000000000000 + 0.000000000000 5.430900000000 0.000000000000 + 0.000000000000 0.000000000000 5.430900000000 +INDEX LABEL POSITION (Angstrom) FORCE (eV/Angstrom) VELOCITY (Angstrom/fs) + 0 Si 0.015900077425 5.429279179196 0.013998440171 -0.000912590952 0.492978127605 -0.525211272380 0.001758653469 0.000376226698 0.000984242639 + 1 Si 0.002888653410 2.704235753482 2.743659071767 -0.337439461293 0.363786484681 -0.314233012566 -0.000044136128 -0.000839052401 0.002773452531 + 2 Si 2.663581806027 0.013937515770 2.705775795355 0.134431264248 -0.094202110283 -0.347699066102 -0.005613938505 0.001469548304 -0.001469067808 + 3 Si 2.758675529576 2.669352533511 0.006117652703 -0.215487869834 0.977015166308 -0.199282042548 0.004571456265 -0.004066332226 0.000437824817 + 4 Si 1.366452814056 1.394167548931 1.336508104620 -0.290074396133 -0.236787929134 0.373240224232 0.000671650843 0.003780539989 -0.001945450991 + 5 Si 1.355709844024 4.066378137808 4.084422541531 0.296804244926 -0.415156259026 0.392459253492 0.000098310164 -0.001226250162 0.001691975816 + 6 Si 4.037653488170 1.350282377354 4.075723104830 0.515938959784 -0.757489098127 -0.154023593620 -0.003404470931 -0.001651589650 0.000147983581 + 7 Si 4.091837787311 4.095966953949 1.326495289023 -0.103260150745 -0.330144382024 0.774749509493 0.001962474824 0.002156909448 -0.002620960585 + + +MDSTEP: 10 +LATTICE_CONSTANT: 1.000000064679 Angstrom +LATTICE_VECTORS + 5.430900000000 0.000000000000 0.000000000000 + 0.000000000000 5.430900000000 0.000000000000 + 0.000000000000 0.000000000000 5.430900000000 +INDEX LABEL POSITION (Angstrom) FORCE (eV/Angstrom) VELOCITY (Angstrom/fs) + 0 Si 0.017658574134 5.429740086498 0.014892465404 0.000932555262 0.520419814298 -0.564896589098 0.001758656898 0.000550301663 0.000796990938 + 1 Si 0.002786554107 2.703459189978 2.746378547377 -0.366013806071 0.386731063584 -0.330029359723 -0.000164970795 -0.000710133335 0.002662785294 + 2 Si 2.657990959257 0.015390882642 2.704247002043 0.144185055479 -0.116281324740 -0.367773522183 -0.005566079590 0.001433392816 -0.001591967077 + 3 Si 2.763209970724 2.665454026652 0.006521246135 -0.232895601188 1.056026323863 -0.203219240125 0.004494435843 -0.003717109465 0.000368685741 + 4 Si 1.367074637789 1.397907415016 1.334626766429 -0.321882069220 -0.245743547568 0.398446218839 0.000566532906 0.003697653843 -0.001812895668 + 5 Si 1.355859137308 4.065080574781 4.086181931468 0.321594229701 -0.439010918342 0.415940185351 0.000204534667 -0.001372973493 0.001830837460 + 6 Si 4.034337641908 1.348500671110 4.075844631231 0.565032584486 -0.815996014001 -0.181911681768 -0.003218788608 -0.001921872779 0.000090278785 + 7 Si 4.093782524772 4.098067153323 1.324007409914 -0.110952948449 -0.346145397095 0.833443988708 0.001925678679 0.002040740749 -0.002344715473 + + diff --git a/test/data/abacus_md/OUT.ABACUS/STRU.cif b/test/data/abacus_md/OUT.ABACUS/STRU.cif new file mode 100644 index 0000000..06900d3 --- /dev/null +++ b/test/data/abacus_md/OUT.ABACUS/STRU.cif @@ -0,0 +1,35 @@ +# Generated by ABACUS ModuleIO::CifParser +data_? +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 5.43090251 +_cell_length_b 5.43090251 +_cell_length_c 5.43090251 +_cell_angle_alpha 90.00000000 +_cell_angle_beta 90.00000000 +_cell_angle_gamma 90.00000000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural Si +_chemical_formula_sum Si8 +_cell_volume 160.18285182 +_cell_formula_units_Z 1 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + Si Si0 1 0.00000000 0.00000000 0.00000000 1.0 + Si Si1 1 0.00000000 0.50000000 0.50000000 1.0 + Si Si2 1 0.50000000 0.00000000 0.50000000 1.0 + Si Si3 1 0.50000000 0.50000000 0.00000000 1.0 + Si Si4 1 0.25000000 0.25000000 0.25000000 1.0 + Si Si5 1 0.25000000 0.75000000 0.75000000 1.0 + Si Si6 1 0.75000000 0.25000000 0.75000000 1.0 + Si Si7 1 0.75000000 0.75000000 0.25000000 1.0 + diff --git a/test/data/abacus_md/OUT.ABACUS/running_md.log b/test/data/abacus_md/OUT.ABACUS/running_md.log new file mode 100644 index 0000000..11b9dd3 --- /dev/null +++ b/test/data/abacus_md/OUT.ABACUS/running_md.log @@ -0,0 +1,1963 @@ + + ABACUS v3.9.0 + + Atomic-orbital Based Ab-initio Computation at UStc + + Website: http://abacus.ustc.edu.cn/ + Documentation: https://abacus.deepmodeling.com/ + Repository: https://github.com/abacusmodeling/abacus-develop + https://github.com/deepmodeling/abacus-develop + Commit: 68735ed (Fri Dec 27 15:05:38 2024 +0800) + + Start Time is Mon Nov 3 10:04:42 2025 + + ------------------------------------------------------------------------------------ + + READING GENERAL INFORMATION + global_out_dir = OUT.Si_nve/ + global_in_card = INPUT + pseudo_dir = ./ + orbital_dir = ./ + DRANK = 1 + DSIZE = 32 + DCOLOR = 1 + GRANK = 1 + GSIZE = 1 + + + + + >>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>> + | | + | Reading atom information in unitcell: | + | From the input file and the structure file we know the number of | + | different elments in this unitcell, then we list the detail | + | information for each element, especially the zeta and polar atomic | + | orbital number for each element. The total atom number is counted. | + | We calculate the nearest atom distance for each atom and show the | + | Cartesian and Direct coordinates for each atom. We list the file | + | address for atomic orbitals. The volume and the lattice vectors | + | in real and reciprocal space is also shown. | + | | + <<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< + + + + + READING UNITCELL INFORMATION + ntype = 1 + lattice constant (Bohr) = 1.88973 + lattice constant (Angstrom) = 1 + + READING ATOM TYPE 1 + atom label = Si + L=0, number of zeta = 2 + L=1, number of zeta = 2 + L=2, number of zeta = 1 + number of atom for this type = 8 + + TOTAL ATOM NUMBER = 8 +DIRECT COORDINATES + atom x y z mag vx vy vz +taud_Si1 0.0000000000 0.0000000000 0.0000000000 0.0000 0.0000000000 0.0000000000 0.0000000000 +taud_Si2 0.0000000000 0.5000000000 0.5000000000 0.0000 0.0000000000 0.0000000000 0.0000000000 +taud_Si3 0.5000000000 0.0000000000 0.5000000000 0.0000 0.0000000000 0.0000000000 0.0000000000 +taud_Si4 0.5000000000 0.5000000000 0.0000000000 0.0000 0.0000000000 0.0000000000 0.0000000000 +taud_Si5 0.2500000000 0.2500000000 0.2500000000 0.0000 0.0000000000 0.0000000000 0.0000000000 +taud_Si6 0.2500000000 0.7500000000 0.7500000000 0.0000 0.0000000000 0.0000000000 0.0000000000 +taud_Si7 0.7500000000 0.2500000000 0.7500000000 0.0000 0.0000000000 0.0000000000 0.0000000000 +taud_Si8 0.7500000000 0.7500000000 0.2500000000 0.0000 0.0000000000 0.0000000000 0.0000000000 + + + + Volume (Bohr^3) = 1080.97 + Volume (A^3) = 160.183 + + Lattice vectors: (Cartesian coordinate: in unit of a_0) + +5.4309 +0 +0 + +0 +5.4309 +0 + +0 +0 +5.4309 + Reciprocal vectors: (Cartesian coordinate: in unit of 2 pi/a_0) + +0.184132 -0 +0 + -0 +0.184132 -0 + +0 -0 +0.184132 + The esolver type has been set to : ksdft_lcao + + RUNNING WITH DEVICE : CPU / Intel(R) Xeon(R) Platinum 8457C + + + + + >>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>> + | | + | Reading pseudopotentials files: | + | The pseudopotential file is in UPF format. The 'NC' indicates that | + | the type of pseudopotential is 'norm conserving'. Functional of | + | exchange and correlation is decided by 4 given parameters in UPF | + | file. We also read in the 'core correction' if there exists. | + | Also we can read the valence electrons number and the maximal | + | angular momentum used in this pseudopotential. We also read in the | + | trail wave function, trail atomic density and local-pseudopotential| + | on logrithmic grid. The non-local pseudopotential projector is also| + | read in if there is any. | + | | + <<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< + + + + + PAO radial cut off (Bohr) = 15 + + Read in pseudopotential file is Si_ONCV_PBE-1.0.upf + pseudopotential type = NC + exchange-correlation functional = PBE + nonlocal core correction = 0 + valence electrons = 4 + lmax = 1 + number of zeta = 0 + number of projectors = 4 + L of projector = 0 + L of projector = 0 + L of projector = 1 + L of projector = 1 + initial pseudo atomic orbital number = 0 + + SETUP THE ELECTRONS NUMBER + electron number of element Si = 4 + total electron number of element Si = 32 + AUTOSET number of electrons: = 32 + occupied bands = 16 + NLOCAL = 104 + NBANDS = 20 + NBANDS = 20 + NLOCAL = 104 + + + + + >>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>> + | | + | Setup plane waves of charge/potential: | + | Use the energy cutoff and the lattice vectors to generate the | + | dimensions of FFT grid. The number of FFT grid on each processor | + | is 'nrxx'. The number of plane wave basis in reciprocal space is | + | different for charege/potential and wave functions. We also set | + | the 'sticks' for the parallel of FFT. The number of plane waves | + | is 'npw' in each processor. | + <<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< + + + + + + SETUP THE PLANE WAVE BASIS + energy cutoff for charge/potential (unit:Ry) = 120 + fft grid for charge/potential = [ 36, 36, 36 ] + fft grid division = [ 2, 2, 2 ] + big fft grid for charge/potential = [ 18, 18, 18 ] + nbxx = 324 + nrxx = 2592 + + SETUP PLANE WAVES FOR CHARGE/POTENTIAL + number of plane waves = 23871 + number of sticks = 1005 + + PARALLEL PW FOR CHARGE/POTENTIAL + PROC COLUMNS(POT) PW + 1 31 747 + 2 31 747 + 3 32 748 + 4 32 748 + 5 31 747 + 6 31 747 + 7 32 748 + 8 32 748 + 9 32 746 + 10 32 746 + 11 32 746 + 12 32 746 + 13 32 746 + 14 32 746 + 15 32 746 + 16 32 746 + 17 31 745 + 18 31 745 + 19 31 745 + 20 31 745 + 21 31 745 + 22 31 745 + 23 31 745 + 24 31 745 + 25 31 745 + 26 31 745 + 27 31 745 + 28 31 745 + 29 31 745 + 30 31 745 + 31 31 745 + 32 32 748 + --------------- sum ------------------- + 32 1005 23871 + number of |g| = 206 + max |g| = 10.8494 + min |g| = 0.576375 + +----------- Double Check Mixing Parameters Begin ------------ +mixing_type: broyden +mixing_beta: 0.3 +mixing_gg0: 1 +mixing_gg0_min: 0.1 +mixing_ndim: 8 +----------- Double Check Mixing Parameters End ------------ + DONE : SETUP UNITCELL Time : 0.726296 (SEC) + + + + + + >>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>> + | | + | Setup K-points | + | We setup the k-points according to input parameters. | + | The reduced k-points are set according to symmetry operations. | + | We treat the spin as another set of k-points. | + | | + <<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< + + + + + + SETUP K-POINTS + nspin = 1 + Input type of k points = Monkhorst-Pack(Gamma) + nkstot = 1 + nkstot_ibz = 1 +K-POINTS REDUCTION ACCORDING TO SYMMETRY + IBZ DIRECT_X DIRECT_Y DIRECT_Z WEIGHT ibz2bz + 1 0.00000000 0.00000000 0.00000000 1.0000 0 + + nkstot now = 1 +K-POINTS DIRECT COORDINATES + KPOINTS DIRECT_X DIRECT_Y DIRECT_Z WEIGHT + 1 0.00000000 0.00000000 0.00000000 1.0000 + + + k-point number in this process = 1 + minimum distributed K point number = 1 + +K-POINTS CARTESIAN COORDINATES + KPOINTS CARTESIAN_X CARTESIAN_Y CARTESIAN_Z WEIGHT + 1 0.00000000 0.00000000 0.00000000 2.0000 + + +K-POINTS DIRECT COORDINATES + KPOINTS DIRECT_X DIRECT_Y DIRECT_Z WEIGHT + 1 0.00000000 0.00000000 0.00000000 2.0000 + + DONE : INIT K-POINTS Time : 0.754859 (SEC) + + + + + + >>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>> + | | + | Setup plane waves of wave functions: | + | Use the energy cutoff and the lattice vectors to generate the | + | dimensions of FFT grid. The number of FFT grid on each processor | + | is 'nrxx'. The number of plane wave basis in reciprocal space is | + | different for charege/potential and wave functions. We also set | + | the 'sticks' for the parallel of FFT. The number of plane wave of | + | each k-point is 'npwk[ik]' in each processor | + <<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< + + + + + + SETUP PLANE WAVES FOR WAVE FUNCTIONS + energy cutoff for wavefunc (unit:Ry) = 30 + fft grid for wave functions = [ 36, 36, 36 ] + number of plane waves = 2969 + number of sticks = 249 + + PARALLEL PW FOR WAVE FUNCTIONS + PROC COLUMNS(POT) PW + 1 8 92 + 2 8 92 + 3 8 92 + 4 8 92 + 5 8 92 + 6 8 92 + 7 7 91 + 8 7 91 + 9 7 91 + 10 8 94 + 11 8 94 + 12 8 94 + 13 7 91 + 14 7 91 + 15 7 91 + 16 7 91 + 17 8 94 + 18 8 94 + 19 8 94 + 20 8 94 + 21 8 94 + 22 8 94 + 23 8 94 + 24 8 94 + 25 8 94 + 26 8 94 + 27 8 94 + 28 8 94 + 29 8 94 + 30 8 94 + 31 9 91 + 32 7 91 + --------------- sum ------------------- + 32 249 2969 + DONE : INIT PLANEWAVE Time : 0.7603 (SEC) + + SET NONLOCAL PSEUDOPOTENTIAL PROJECTORS + max number of nonlocal projetors among all species is 4 + DONE : LOCAL POTENTIAL Time : 0.932559 (SEC) + + + ------------------------------------------- + STEP OF MOLECULAR DYNAMICS : 0 + ------------------------------------------- + searching radius is (Bohr)) = 16.001 + searching radius unit is (Bohr)) = 1.88973 + PeriodicBoundary = 1 + Radius(unit:lat0) = 8.46736 + glayer = [ 3, 3, 3 ] + glayer_minus = [ 2, 2, 2 ] + +Find the coordinate range of the input atom(unit:lat0). + min_tau = [ -10.8618, -10.8618, -10.8618 ] + max_tau = [ 14.935, 14.935, 14.935 ] + BoxNumber = [ 5, 5, 5 ] + init_chg = atomic + DONE : INIT SCF Time : 0.998114 (SEC) + + + LCAO ALGORITHM --------------- ION= 1 ELEC= 1-------------------------------- + +K-S equation was solved by genelpa2 + +eigenvalues were copied to ekb + + Density error is 0.218439407946 +---------------------------------------------------------- + Energy Rydberg eV +---------------------------------------------------------- + E_KohnSham -62.2250996946 -846.6159144643 + E_Harris -60.9278673484 -828.9661629260 + E_Fermi 0.4665460175 6.3476842171 +---------------------------------------------------------- + + + LCAO ALGORITHM --------------- ION= 1 ELEC= 2-------------------------------- + +K-S equation was solved by genelpa2 + +eigenvalues were copied to ekb + + Density error is 0.155556191364 +---------------------------------------------------------- + Energy Rydberg eV +---------------------------------------------------------- + E_KohnSham -62.1601685365 -845.7324807365 + E_Harris -61.1699658366 -832.2600818437 + E_Fermi 0.4757927172 6.4734920205 +---------------------------------------------------------- + + + LCAO ALGORITHM --------------- ION= 1 ELEC= 3-------------------------------- + +K-S equation was solved by genelpa2 + +eigenvalues were copied to ekb + + Density error is 0.0109061459352 +---------------------------------------------------------- + Energy Rydberg eV +---------------------------------------------------------- + E_KohnSham -62.1710497096 -845.8805266921 + E_Harris -62.1167492757 -845.1417313866 + E_Fermi 0.5063458519 6.8891887448 +---------------------------------------------------------- + + + LCAO ALGORITHM --------------- ION= 1 ELEC= 4-------------------------------- + +K-S equation was solved by genelpa2 + +eigenvalues were copied to ekb + + Density error is 0.00172773405836 +---------------------------------------------------------- + Energy Rydberg eV +---------------------------------------------------------- + E_KohnSham -62.1711114510 -845.8813667260 + E_Harris -62.1647138309 -845.7943226393 + E_Fermi 0.5105158428 6.9459243820 +---------------------------------------------------------- + + + LCAO ALGORITHM --------------- ION= 1 ELEC= 5-------------------------------- + +K-S equation was solved by genelpa2 + +eigenvalues were copied to ekb + + Density error is 0.000581202547092 +---------------------------------------------------------- + Energy Rydberg eV +---------------------------------------------------------- + E_KohnSham -62.1711112887 -845.8813645191 + E_Harris -62.1668651893 -845.8235933717 + E_Fermi 0.5109517037 6.9518545728 +---------------------------------------------------------- + + + LCAO ALGORITHM --------------- ION= 1 ELEC= 6-------------------------------- + +K-S equation was solved by genelpa2 + +eigenvalues were copied to ekb + + Density error is 5.15070317258e-05 +---------------------------------------------------------- + Energy Rydberg eV +---------------------------------------------------------- + E_KohnSham -62.1711115345 -845.8813678633 + E_Harris -62.1706641148 -845.8752804050 + E_Fermi 0.5110790282 6.9535869115 +---------------------------------------------------------- + + + LCAO ALGORITHM --------------- ION= 1 ELEC= 7-------------------------------- + +K-S equation was solved by genelpa2 + +eigenvalues were copied to ekb + + Density error is 1.91053162595e-05 +---------------------------------------------------------- + Energy Rydberg eV +---------------------------------------------------------- + E_KohnSham -62.1711115610 -845.8813682229 + E_Harris -62.1712307511 -845.8829898879 + E_Fermi 0.5110997575 6.9538689483 +---------------------------------------------------------- + + + LCAO ALGORITHM --------------- ION= 1 ELEC= 8-------------------------------- + +K-S equation was solved by genelpa2 + +eigenvalues were copied to ekb + + Density error is 2.37781237271e-07 +---------------------------------------------------------- + Energy Rydberg eV +---------------------------------------------------------- + E_KohnSham -62.1711115552 -845.8813681439 + E_KS(sigma->0) -62.1711115552 -845.8813681439 + E_Harris -62.1711102951 -845.8813509996 + E_band 4.5975374229 62.5527057197 + E_one_elec 19.2505588688 261.9172903001 + E_Hartree 5.4964979455 74.7836911035 + E_xc -19.7335601261 -268.4888595405 + E_Ewald -67.1846082433 -914.0934900070 + E_entropy(-TS) -0.0000000000 -0.0000000000 + E_descf 0.0000000000 0.0000000000 + E_exx 0.0000000000 0.0000000000 + E_Fermi 0.5110927208 6.9537732096 +---------------------------------------------------------- + + + charge density convergence is achieved + final etot is -845.88136814 eV + + STATE ENERGY(eV) AND OCCUPATIONS NSPIN == 1 + 1/1 kpoint (Cartesian) = 0.0000 0.0000 0.0000 (92 pws) + 1 -5.29439 2.00000 + 2 -1.13745 2.00000 + 3 -1.13745 2.00000 + 4 -1.13745 2.00000 + 5 -1.13745 2.00000 + 6 -1.13745 2.00000 + 7 -1.13745 2.00000 + 8 3.84733 2.00000 + 9 3.84733 2.00000 + 10 3.84733 2.00000 + 11 3.84733 2.00000 + 12 3.84733 2.00000 + 13 3.84733 2.00000 + 14 6.77050 2.00000 + 15 6.77050 2.00000 + 16 6.77050 2.00000 + 17 7.74492 0.00000 + 18 7.74492 0.00000 + 19 7.74492 0.00000 + 20 7.74492 0.00000 + +------------------------------------------------------------------------------------------ + TOTAL-FORCE (eV/Angstrom) +------------------------------------------------------------------------------------------ + Si1 0.0000000000 0.0000000000 0.0000000000 + Si2 0.0000000000 0.0000000000 0.0000000000 + Si3 0.0000000000 0.0000000000 0.0000000000 + Si4 0.0000000000 0.0000000000 0.0000000000 + Si5 0.0000000000 0.0000000000 0.0000000000 + Si6 0.0000000000 0.0000000000 0.0000000000 + Si7 0.0000000000 0.0000000000 0.0000000000 + Si8 0.0000000000 0.0000000000 0.0000000000 +------------------------------------------------------------------------------------------ + + + + ------------------------------------------------------------------------------------------------ + Energy (Ry) Potential (Ry) Kinetic (Ry) Temperature (K) + -62.151161 -62.171112 0.019950937 300.00000 + ------------------------------------------------------------------------------------------------ + + + + ------------------------------------------- + STEP OF MOLECULAR DYNAMICS : 1 + ------------------------------------------- + NEW-OLD atomic charge density approx. for the potential ! + searching radius is (Bohr)) = 16.001000 + searching radius unit is (Bohr)) = 1.8897270 + PeriodicBoundary = 1 + Radius(unit:lat0) = 8.4673606 + glayer = [ 3, 3, 3 ] + glayer_minus = [ 2, 2, 2 ] + +Find the coordinate range of the input atom(unit:lat0). + min_tau = [ -10.861293, -10.860220, -10.860985 ] + max_tau = [ 14.937104, 16.292228, 14.935992 ] + BoxNumber = [ 5, 5, 5 ] + DONE : INIT SCF Time : 2.58532 (SEC) + + + LCAO ALGORITHM --------------- ION=2 ELEC=1 -------------------------------- + +K-S equation was solved by genelpa2 + +eigenvalues were copied to ekb + + Density error is 0.00249206144834 +---------------------------------------------------------- + Energy Rydberg eV +---------------------------------------------------------- + E_KohnSham -62.1710270998 -845.8802190695 + E_Harris -62.1711259920 -845.8815645675 + E_Fermi 0.5114396560 6.9584935048 +---------------------------------------------------------- + + + LCAO ALGORITHM --------------- ION= 2 ELEC= 2-------------------------------- + +K-S equation was solved by genelpa2 + +eigenvalues were copied to ekb + + Density error is 0.00157805053723 +---------------------------------------------------------- + Energy Rydberg eV +---------------------------------------------------------- + E_KohnSham -62.1710249120 -845.8801893038 + E_Harris -62.1710867031 -845.8810300145 + E_Fermi 0.5114552140 6.9587051823 +---------------------------------------------------------- + + + LCAO ALGORITHM --------------- ION= 2 ELEC= 3-------------------------------- + +K-S equation was solved by genelpa2 + +eigenvalues were copied to ekb + + Density error is 0.000473620183486 +---------------------------------------------------------- + Energy Rydberg eV +---------------------------------------------------------- + E_KohnSham -62.1710279369 -845.8802304588 + E_Harris -62.1710588140 -845.8806505629 + E_Fermi 0.5114679655 6.9588786747 +---------------------------------------------------------- + + + LCAO ALGORITHM --------------- ION= 2 ELEC= 4-------------------------------- + +K-S equation was solved by genelpa2 + +eigenvalues were copied to ekb + + Density error is 4.64545998019e-05 +---------------------------------------------------------- + Energy Rydberg eV +---------------------------------------------------------- + E_KohnSham -62.1710281812 -845.8802337827 + E_Harris -62.1710272594 -845.8802212405 + E_Fermi 0.5114627892 6.9588082486 +---------------------------------------------------------- + + + LCAO ALGORITHM --------------- ION= 2 ELEC= 5-------------------------------- + +K-S equation was solved by genelpa2 + +eigenvalues were copied to ekb + + Density error is 1.35175037657e-05 +---------------------------------------------------------- + Energy Rydberg eV +---------------------------------------------------------- + E_KohnSham -62.1710281871 -845.8802338632 + E_Harris -62.1710281187 -845.8802329327 + E_Fermi 0.5114635465 6.9588185513 +---------------------------------------------------------- + + + LCAO ALGORITHM --------------- ION= 2 ELEC= 6-------------------------------- + +K-S equation was solved by genelpa2 + +eigenvalues were copied to ekb + + Density error is 3.79885741045e-06 +---------------------------------------------------------- + Energy Rydberg eV +---------------------------------------------------------- + E_KohnSham -62.1710281872 -845.8802338648 + E_KS(sigma->0) -62.1710281872 -845.8802338648 + E_Harris -62.1710284242 -845.8802370885 + E_band 4.5973159714 62.5496927180 + E_one_elec 19.2504140325 261.9153197016 + E_Hartree 5.4964068628 74.7824518602 + E_xc -19.7334778779 -268.4877404964 + E_Ewald -67.1843712046 -914.0902649302 + E_entropy(-TS) -0.0000000000 -0.0000000000 + E_descf 0.0000000000 0.0000000000 + E_exx 0.0000000000 0.0000000000 + E_Fermi 0.5114634117 6.9588167177 +---------------------------------------------------------- + + + charge density convergence is achieved + final etot is -845.88023386 eV + + STATE ENERGY(eV) AND OCCUPATIONS NSPIN == 1 + 1/1 kpoint (Cartesian) = 0.0000 0.0000 0.0000 (92 pws) + 1 -5.29454 2.00000 + 2 -1.15787 2.00000 + 3 -1.14667 2.00000 + 4 -1.14456 2.00000 + 5 -1.13140 2.00000 + 6 -1.12405 2.00000 + 7 -1.12084 2.00000 + 8 3.83727 2.00000 + 9 3.84271 2.00000 + 10 3.84700 2.00000 + 11 3.84778 2.00000 + 12 3.85273 2.00000 + 13 3.85601 2.00000 + 14 6.75188 2.00000 + 15 6.76687 2.00000 + 16 6.79252 2.00000 + 17 7.72613 0.00000 + 18 7.73392 0.00000 + 19 7.74005 0.00000 + 20 7.75031 0.00000 + +------------------------------------------------------------------------------------------ + TOTAL-FORCE (eV/Angstrom) +------------------------------------------------------------------------------------------ + Si1 -0.0031930341 0.0681061778 -0.0643582989 + Si2 -0.0424417948 0.0492596383 -0.0465180376 + Si3 0.0188969860 -0.0054062948 -0.0490168135 + Si4 -0.0253565314 0.1176554907 -0.0342841788 + Si5 -0.0298846591 -0.0311094546 0.0472166725 + Si6 0.0374029488 -0.0586489290 0.0548308337 + Si7 0.0571894721 -0.0941597210 -0.0077438572 + Si8 -0.0126133874 -0.0456969073 0.0998736798 +------------------------------------------------------------------------------------------ + + + + ------------------------------------------------------------------------------------------------ + Energy (Ry) Potential (Ry) Kinetic (Ry) Temperature (K) + -62.151160 -62.171028 0.019868115 298.75461 + ------------------------------------------------------------------------------------------------ + + + + ------------------------------------------- + STEP OF MOLECULAR DYNAMICS : 2 + ------------------------------------------- + first order charge density extrapolation ! + searching radius is (Bohr)) = 16.001000 + searching radius unit is (Bohr)) = 1.8897270 + PeriodicBoundary = 1 + Radius(unit:lat0) = 8.4673606 + glayer = [ 3, 3, 3 ] + glayer_minus = [ 2, 2, 2 ] + +Find the coordinate range of the input atom(unit:lat0). + min_tau = [ -10.860801, -10.858642, -10.860182 ] + max_tau = [ 14.939230, 16.291780, 14.937028 ] + BoxNumber = [ 5, 5, 5 ] + DONE : INIT SCF Time : 3.86141 (SEC) + + + LCAO ALGORITHM --------------- ION=3 ELEC=1 -------------------------------- + +K-S equation was solved by genelpa2 + +eigenvalues were copied to ekb + + Density error is 7.53845514742e-05 +---------------------------------------------------------- + Energy Rydberg eV +---------------------------------------------------------- + E_KohnSham -62.1707823652 -845.8768892843 + E_Harris -62.1711347683 -845.8816839753 + E_Fermi 0.5118160152 6.9636141344 +---------------------------------------------------------- + + + LCAO ALGORITHM --------------- ION= 3 ELEC= 2-------------------------------- + +K-S equation was solved by genelpa2 + +eigenvalues were copied to ekb + + Density error is 4.91946401662e-05 +---------------------------------------------------------- + Energy Rydberg eV +---------------------------------------------------------- + E_KohnSham -62.1707823594 -845.8768892053 + E_Harris -62.1710351720 -845.8803288971 + E_Fermi 0.5118131970 6.9635757903 +---------------------------------------------------------- + + + LCAO ALGORITHM --------------- ION= 3 ELEC= 3-------------------------------- + +K-S equation was solved by genelpa2 + +eigenvalues were copied to ekb + + Density error is 1.50582296272e-05 +---------------------------------------------------------- + Energy Rydberg eV +---------------------------------------------------------- + E_KohnSham -62.1707823549 -845.8768891440 + E_Harris -62.1708519309 -845.8778357740 + E_Fermi 0.5118077419 6.9635015705 +---------------------------------------------------------- + + + LCAO ALGORITHM --------------- ION= 3 ELEC= 4-------------------------------- + +K-S equation was solved by genelpa2 + +eigenvalues were copied to ekb + + Density error is 2.39495048473e-06 +---------------------------------------------------------- + Energy Rydberg eV +---------------------------------------------------------- + E_KohnSham -62.1707823527 -845.8768891143 + E_KS(sigma->0) -62.1707823527 -845.8768891143 + E_Harris -62.1707876154 -845.8769607167 + E_band 4.5966625899 62.5408030067 + E_one_elec 19.2499844911 261.9094754900 + E_Hartree 5.4961389092 74.7788061651 + E_xc -19.7332359190 -268.4844484768 + E_Ewald -67.1836698340 -914.0807222926 + E_entropy(-TS) -0.0000000000 -0.0000000000 + E_descf 0.0000000000 0.0000000000 + E_exx 0.0000000000 0.0000000000 + E_Fermi 0.5118055151 6.9634712731 +---------------------------------------------------------- + + + charge density convergence is achieved + final etot is -845.87688911 eV + + STATE ENERGY(eV) AND OCCUPATIONS NSPIN == 1 + 1/1 kpoint (Cartesian) = 0.0000 0.0000 0.0000 (92 pws) + 1 -5.29497 2.00000 + 2 -1.17836 2.00000 + 3 -1.15593 2.00000 + 4 -1.15182 2.00000 + 5 -1.12556 2.00000 + 6 -1.11101 2.00000 + 7 -1.10463 2.00000 + 8 3.82709 2.00000 + 9 3.83793 2.00000 + 10 3.84667 2.00000 + 11 3.84811 2.00000 + 12 3.85785 2.00000 + 13 3.86444 2.00000 + 14 6.73347 2.00000 + 15 6.76290 2.00000 + 16 6.81424 2.00000 + 17 7.70728 0.00000 + 18 7.72277 0.00000 + 19 7.73506 0.00000 + 20 7.75530 0.00000 + +------------------------------------------------------------------------------------------ + TOTAL-FORCE (eV/Angstrom) +------------------------------------------------------------------------------------------ + Si1 -0.0058354478 0.1344073108 -0.1288710617 + Si2 -0.0842509003 0.0978089022 -0.0911472619 + Si3 0.0361271043 -0.0111355132 -0.0967660203 + Si4 -0.0501728882 0.2353558797 -0.0660006585 + Si5 -0.0606935080 -0.0624083163 0.0948420621 + Si6 0.0741949252 -0.1155599293 0.1076593549 + Si7 0.1153879757 -0.1879138286 -0.0177575066 + Si8 -0.0247572609 -0.0905545053 0.1980410919 +------------------------------------------------------------------------------------------ + + + + ------------------------------------------------------------------------------------------------ + Energy (Ry) Potential (Ry) Kinetic (Ry) Temperature (K) + -62.151159 -62.170782 0.019623050 295.06960 + ------------------------------------------------------------------------------------------------ + + + + ------------------------------------------- + STEP OF MOLECULAR DYNAMICS : 3 + ------------------------------------------- + second order charge density extrapolation ! + alpha = 2.9869192 + beta = -1.9869349 + searching radius is (Bohr)) = 16.001000 + searching radius unit is (Bohr)) = 1.8897270 + PeriodicBoundary = 1 + Radius(unit:lat0) = 8.4673606 + glayer = [ 3, 3, 3 ] + glayer_minus = [ 2, 2, 2 ] + +Find the coordinate range of the input atom(unit:lat0). + min_tau = [ -10.860337, -10.857068, -10.859402 ] + max_tau = [ 14.941346, 16.291377, 14.938101 ] + BoxNumber = [ 5, 5, 5 ] + DONE : INIT SCF Time : 5.37835 (SEC) + + + LCAO ALGORITHM --------------- ION=4 ELEC=1 -------------------------------- + +K-S equation was solved by genelpa2 + +eigenvalues were copied to ekb + + Density error is 7.73041386737e-05 +---------------------------------------------------------- + Energy Rydberg eV +---------------------------------------------------------- + E_KohnSham -62.1703837235 -845.8714654866 + E_Harris -62.1700280212 -845.8666259077 + E_Fermi 0.5121044607 6.9675386372 +---------------------------------------------------------- + + + LCAO ALGORITHM --------------- ION= 4 ELEC= 2-------------------------------- + +K-S equation was solved by genelpa2 + +eigenvalues were copied to ekb + + Density error is 4.94822061695e-05 +---------------------------------------------------------- + Energy Rydberg eV +---------------------------------------------------------- + E_KohnSham -62.1703837250 -845.8714655070 + E_Harris -62.1701280244 -845.8679865214 + E_Fermi 0.5121069952 6.9675731207 +---------------------------------------------------------- + + + LCAO ALGORITHM --------------- ION= 4 ELEC= 3-------------------------------- + +K-S equation was solved by genelpa2 + +eigenvalues were copied to ekb + + Density error is 1.63673049522e-05 +---------------------------------------------------------- + Energy Rydberg eV +---------------------------------------------------------- + E_KohnSham -62.1703837340 -845.8714656294 + E_Harris -62.1703061600 -845.8704101807 + E_Fermi 0.5121120117 6.9676413740 +---------------------------------------------------------- + + + LCAO ALGORITHM --------------- ION= 4 ELEC= 4-------------------------------- + +K-S equation was solved by genelpa2 + +eigenvalues were copied to ekb + + Density error is 2.50862889232e-06 +---------------------------------------------------------- + Energy Rydberg eV +---------------------------------------------------------- + E_KohnSham -62.1703837369 -845.8714656683 + E_KS(sigma->0) -62.1703837369 -845.8714656683 + E_Harris -62.1703782087 -845.8713904540 + E_band 4.5955613787 62.5258202592 + E_one_elec 19.2492939781 261.9000805790 + E_Hartree 5.4956928841 74.7727376812 + E_xc -19.7328384590 -268.4790407561 + E_Ewald -67.1825321400 -914.0652431724 + E_entropy(-TS) -0.0000000000 -0.0000000000 + E_descf 0.0000000000 0.0000000000 + E_exx 0.0000000000 0.0000000000 + E_Fermi 0.5121145635 6.9676760929 +---------------------------------------------------------- + + + charge density convergence is achieved + final etot is -845.87146567 eV + + STATE ENERGY(eV) AND OCCUPATIONS NSPIN == 1 + 1/1 kpoint (Cartesian) = 0.0000 0.0000 0.0000 (92 pws) + 1 -5.29569 2.00000 + 2 -1.19877 2.00000 + 3 -1.16514 2.00000 + 4 -1.15923 2.00000 + 5 -1.11999 2.00000 + 6 -1.09847 2.00000 + 7 -1.08897 2.00000 + 8 3.81687 2.00000 + 9 3.83305 2.00000 + 10 3.84632 2.00000 + 11 3.84828 2.00000 + 12 3.86261 2.00000 + 13 3.87255 2.00000 + 14 6.71549 2.00000 + 15 6.75865 2.00000 + 16 6.83533 2.00000 + 17 7.68853 0.00000 + 18 7.71154 0.00000 + 19 7.72998 0.00000 + 20 7.75984 0.00000 + +------------------------------------------------------------------------------------------ + TOTAL-FORCE (eV/Angstrom) +------------------------------------------------------------------------------------------ + Si1 -0.0071691650 0.1985019595 -0.1931396860 + Si2 -0.1246688614 0.1444354324 -0.1327877963 + Si3 0.0526286447 -0.0175981703 -0.1421430098 + Si4 -0.0756777823 0.3529673060 -0.0953890953 + Si5 -0.0925041911 -0.0936214324 0.1413012969 + Si6 0.1099923296 -0.1700328055 0.1586610794 + Si7 0.1741413065 -0.2806795242 -0.0296985657 + Si8 -0.0367422809 -0.1339727656 0.2931957767 +------------------------------------------------------------------------------------------ + + + + ------------------------------------------------------------------------------------------------ + Energy (Ry) Potential (Ry) Kinetic (Ry) Temperature (K) + -62.151158 -62.170384 0.019225353 289.08948 + ------------------------------------------------------------------------------------------------ + + + + ------------------------------------------- + STEP OF MOLECULAR DYNAMICS : 4 + ------------------------------------------- + second order charge density extrapolation ! + alpha = 2.4848392 + beta = -1.4848914 + searching radius is (Bohr)) = 16.001000 + searching radius unit is (Bohr)) = 1.8897270 + PeriodicBoundary = 1 + Radius(unit:lat0) = 8.4673606 + glayer = [ 3, 3, 3 ] + glayer_minus = [ 2, 2, 2 ] + +Find the coordinate range of the input atom(unit:lat0). + min_tau = [ -10.859916, -10.855499, -10.858654 ] + max_tau = [ 14.943450, 16.291043, 14.939229 ] + BoxNumber = [ 5, 5, 5 ] + DONE : INIT SCF Time : 6.40968 (SEC) + + + LCAO ALGORITHM --------------- ION=5 ELEC=1 -------------------------------- + +K-S equation was solved by genelpa2 + +eigenvalues were copied to ekb + + Density error is 3.95431366090e-05 +---------------------------------------------------------- + Energy Rydberg eV +---------------------------------------------------------- + E_KohnSham -62.1698469628 -845.8641624814 + E_Harris -62.1696735089 -845.8618025203 + E_Fermi 0.5123826319 6.9713233497 +---------------------------------------------------------- + + + LCAO ALGORITHM --------------- ION= 5 ELEC= 2-------------------------------- + +K-S equation was solved by genelpa2 + +eigenvalues were copied to ekb + + Density error is 2.57381763766e-05 +---------------------------------------------------------- + Energy Rydberg eV +---------------------------------------------------------- + E_KohnSham -62.1698469633 -845.8641624893 + E_Harris -62.1697226431 -845.8624710252 + E_Fermi 0.5123843594 6.9713468541 +---------------------------------------------------------- + + + LCAO ALGORITHM --------------- ION= 5 ELEC= 3-------------------------------- + +K-S equation was solved by genelpa2 + +eigenvalues were copied to ekb + + Density error is 7.63073590067e-06 +---------------------------------------------------------- + Energy Rydberg eV +---------------------------------------------------------- + E_KohnSham -62.1698469671 -845.8641625405 + E_KS(sigma->0) -62.1698469671 -845.8641625405 + E_Harris -62.1698126826 -845.8636960759 + E_band 4.5940309584 62.5049978225 + E_one_elec 19.2483833594 261.8876909765 + E_Hartree 5.4950587999 74.7641105236 + E_xc -19.7322858728 -268.4715224347 + E_Ewald -67.1810032536 -914.0444416059 + E_entropy(-TS) -0.0000000000 -0.0000000000 + E_descf 0.0000000000 0.0000000000 + E_exx 0.0000000000 0.0000000000 + E_Fermi 0.5123874021 6.9713882526 +---------------------------------------------------------- + + + charge density convergence is achieved + final etot is -845.86416254 eV + + STATE ENERGY(eV) AND OCCUPATIONS NSPIN == 1 + 1/1 kpoint (Cartesian) = 0.0000 0.0000 0.0000 (92 pws) + 1 -5.29669 2.00000 + 2 -1.21892 2.00000 + 3 -1.17420 2.00000 + 4 -1.16674 2.00000 + 5 -1.11472 2.00000 + 6 -1.08652 2.00000 + 7 -1.07397 2.00000 + 8 3.80671 2.00000 + 9 3.82814 2.00000 + 10 3.84597 2.00000 + 11 3.84830 2.00000 + 12 3.86696 2.00000 + 13 3.88029 2.00000 + 14 6.69819 2.00000 + 15 6.75414 2.00000 + 16 6.85553 2.00000 + 17 7.67004 0.00000 + 18 7.70036 0.00000 + 19 7.72487 0.00000 + 20 7.76386 0.00000 + +------------------------------------------------------------------------------------------ + TOTAL-FORCE (eV/Angstrom) +------------------------------------------------------------------------------------------ + Si1 -0.0076509997 0.2597694622 -0.2560127021 + Si2 -0.1640630953 0.1886618988 -0.1719053452 + Si3 0.0687794132 -0.0251692950 -0.1852731002 + Si4 -0.1017498741 0.4690626400 -0.1218123121 + Si5 -0.1247344783 -0.1240799968 0.1866024146 + Si6 0.1451144724 -0.2215695711 0.2070655746 + Si7 0.2332300565 -0.3709612175 -0.0440517600 + Si8 -0.0489254948 -0.1757139207 0.3853872303 +------------------------------------------------------------------------------------------ + + + + ------------------------------------------------------------------------------------------------ + Energy (Ry) Potential (Ry) Kinetic (Ry) Temperature (K) + -62.151157 -62.169847 0.018690040 281.04003 + ------------------------------------------------------------------------------------------------ + + + + ------------------------------------------- + STEP OF MOLECULAR DYNAMICS : 5 + ------------------------------------------- + second order charge density extrapolation ! + alpha = 2.3154620 + beta = -1.3155638 + searching radius is (Bohr)) = 16.001000 + searching radius unit is (Bohr)) = 1.8897270 + PeriodicBoundary = 1 + Radius(unit:lat0) = 8.4673606 + glayer = [ 3, 3, 3 ] + glayer_minus = [ 2, 2, 2 ] + +Find the coordinate range of the input atom(unit:lat0). + min_tau = [ -10.859552, -10.853940, -10.857948 ] + max_tau = [ 14.945538, 16.290798, 14.940427 ] + BoxNumber = [ 5, 5, 5 ] + DONE : INIT SCF Time : 7.36733 (SEC) + + + LCAO ALGORITHM --------------- ION=6 ELEC=1 -------------------------------- + +K-S equation was solved by genelpa2 + +eigenvalues were copied to ekb + + Density error is 3.27116533192e-05 +---------------------------------------------------------- + Energy Rydberg eV +---------------------------------------------------------- + E_KohnSham -62.1691926022 -845.8552594493 + E_Harris -62.1690855364 -845.8538027450 + E_Fermi 0.5126194740 6.9745457520 +---------------------------------------------------------- + + + LCAO ALGORITHM --------------- ION= 6 ELEC= 2-------------------------------- + +K-S equation was solved by genelpa2 + +eigenvalues were copied to ekb + + Density error is 1.82603798239e-05 +---------------------------------------------------------- + Energy Rydberg eV +---------------------------------------------------------- + E_KohnSham -62.1691926028 -845.8552594572 + E_Harris -62.1691166348 -845.8542258604 + E_Fermi 0.5126204373 6.9745588579 +---------------------------------------------------------- + + + LCAO ALGORITHM --------------- ION= 6 ELEC= 3-------------------------------- + +K-S equation was solved by genelpa2 + +eigenvalues were copied to ekb + + Density error is 6.93705638218e-06 +---------------------------------------------------------- + Energy Rydberg eV +---------------------------------------------------------- + E_KohnSham -62.1691926048 -845.8552594845 + E_KS(sigma->0) -62.1691926048 -845.8552594845 + E_Harris -62.1691608373 -845.8548272654 + E_band 4.5921598776 62.4795404621 + E_one_elec 19.2473158918 261.8731673350 + E_Hartree 5.4942076592 74.7525301597 + E_xc -19.7315720299 -268.4618101046 + E_Ewald -67.1791441258 -914.0191468746 + E_entropy(-TS) -0.0000000000 -0.0000000000 + E_descf 0.0000000000 0.0000000000 + E_exx 0.0000000000 0.0000000000 + E_Fermi 0.5126217772 6.9745770893 +---------------------------------------------------------- + + + charge density convergence is achieved + final etot is -845.85525948 eV + + STATE ENERGY(eV) AND OCCUPATIONS NSPIN == 1 + 1/1 kpoint (Cartesian) = 0.0000 0.0000 0.0000 (92 pws) + 1 -5.29792 2.00000 + 2 -1.23859 2.00000 + 3 -1.18297 2.00000 + 4 -1.17428 2.00000 + 5 -1.10973 2.00000 + 6 -1.07524 2.00000 + 7 -1.05972 2.00000 + 8 3.79672 2.00000 + 9 3.82330 2.00000 + 10 3.84566 2.00000 + 11 3.84817 2.00000 + 12 3.87088 2.00000 + 13 3.88764 2.00000 + 14 6.68181 2.00000 + 15 6.74947 2.00000 + 16 6.87458 2.00000 + 17 7.65199 0.00000 + 18 7.68930 0.00000 + 19 7.71981 0.00000 + 20 7.76735 0.00000 + +------------------------------------------------------------------------------------------ + TOTAL-FORCE (eV/Angstrom) +------------------------------------------------------------------------------------------ + Si1 -0.0074222659 0.3169909358 -0.3166046994 + Si2 -0.2020526509 0.2304233526 -0.2082040687 + Si3 0.0842295765 -0.0344795620 -0.2255128167 + Si4 -0.1271124618 0.5824124528 -0.1447405337 + Si5 -0.1578987571 -0.1529972322 0.2306036221 + Si6 0.1788467291 -0.2695302398 0.2519315068 + Si7 0.2924807748 -0.4579095288 -0.0613919684 + Si8 -0.0610709448 -0.2149101784 0.4739189581 +------------------------------------------------------------------------------------------ + + + + ------------------------------------------------------------------------------------------------ + Energy (Ry) Potential (Ry) Kinetic (Ry) Temperature (K) + -62.151155 -62.169193 0.018037563 271.22881 + ------------------------------------------------------------------------------------------------ + + + + ------------------------------------------- + STEP OF MOLECULAR DYNAMICS : 6 + ------------------------------------------- + second order charge density extrapolation ! + alpha = 2.2290705 + beta = -1.2292085 + searching radius is (Bohr)) = 16.001000 + searching radius unit is (Bohr)) = 1.8897270 + PeriodicBoundary = 1 + Radius(unit:lat0) = 8.4673606 + glayer = [ 3, 3, 3 ] + glayer_minus = [ 2, 2, 2 ] + +Find the coordinate range of the input atom(unit:lat0). + min_tau = [ -10.859257, -10.852392, -10.857292 ] + max_tau = [ 14.947604, 16.290662, 14.941713 ] + BoxNumber = [ 5, 5, 5 ] + DONE : INIT SCF Time : 8.30760 (SEC) + + + LCAO ALGORITHM --------------- ION=7 ELEC=1 -------------------------------- + +K-S equation was solved by genelpa2 + +eigenvalues were copied to ekb + + Density error is 2.19566791213e-05 +---------------------------------------------------------- + Energy Rydberg eV +---------------------------------------------------------- + E_KohnSham -62.1684469289 -845.8451140431 + E_Harris -62.1683573106 -845.8438947237 + E_Fermi 0.5128123015 6.9771693051 +---------------------------------------------------------- + + + LCAO ALGORITHM --------------- ION= 7 ELEC= 2-------------------------------- + +K-S equation was solved by genelpa2 + +eigenvalues were copied to ekb + + Density error is 1.30175151453e-05 +---------------------------------------------------------- + Energy Rydberg eV +---------------------------------------------------------- + E_KohnSham -62.1684469295 -845.8451140512 + E_Harris -62.1683827474 -845.8442408097 + E_Fermi 0.5128128518 6.9771767919 +---------------------------------------------------------- + + + LCAO ALGORITHM --------------- ION= 7 ELEC= 3-------------------------------- + +K-S equation was solved by genelpa2 + +eigenvalues were copied to ekb + + Density error is 5.06671926703e-06 +---------------------------------------------------------- + Energy Rydberg eV +---------------------------------------------------------- + E_KohnSham -62.1684469309 -845.8451140710 + E_KS(sigma->0) -62.1684469309 -845.8451140710 + E_Harris -62.1684220659 -845.8447757649 + E_band 4.5899398365 62.4493352534 + E_one_elec 19.2461577519 261.8574100320 + E_Hartree 5.4931252325 74.7378029890 + E_xc -19.7307001494 -268.4499475615 + E_Ewald -67.1770297658 -913.9903795305 + E_entropy(-TS) -0.0000000000 -0.0000000000 + E_descf 0.0000000000 0.0000000000 + E_exx 0.0000000000 0.0000000000 + E_Fermi 0.5128138636 6.9771905588 +---------------------------------------------------------- + + + charge density convergence is achieved + final etot is -845.84511407 eV + + STATE ENERGY(eV) AND OCCUPATIONS NSPIN == 1 + 1/1 kpoint (Cartesian) = 0.0000 0.0000 0.0000 (92 pws) + 1 -5.29936 2.00000 + 2 -1.25761 2.00000 + 3 -1.19138 2.00000 + 4 -1.18184 2.00000 + 5 -1.10505 2.00000 + 6 -1.06473 2.00000 + 7 -1.04635 2.00000 + 8 3.78698 2.00000 + 9 3.81856 2.00000 + 10 3.84535 2.00000 + 11 3.84786 2.00000 + 12 3.87430 2.00000 + 13 3.89454 2.00000 + 14 6.66654 2.00000 + 15 6.74465 2.00000 + 16 6.89221 2.00000 + 17 7.63453 0.00000 + 18 7.67845 0.00000 + 19 7.71483 0.00000 + 20 7.77023 0.00000 + +------------------------------------------------------------------------------------------ + TOTAL-FORCE (eV/Angstrom) +------------------------------------------------------------------------------------------ + Si1 -0.0065421932 0.3695163867 -0.3746172842 + Si2 -0.2385925621 0.2693739632 -0.2409011580 + Si3 0.0985455423 -0.0458038913 -0.2621490620 + Si4 -0.1514208862 0.6911453489 -0.1641397555 + Si5 -0.1914375191 -0.1795727391 0.2720161069 + Si6 0.2109012898 -0.3132218205 0.2931798783 + Si7 0.3512885878 -0.5408768169 -0.0812967055 + Si8 -0.0727422594 -0.2505604310 0.5579079800 +------------------------------------------------------------------------------------------ + + + + ------------------------------------------------------------------------------------------------ + Energy (Ry) Potential (Ry) Kinetic (Ry) Temperature (K) + -62.151153 -62.168447 0.017293890 260.04629 + ------------------------------------------------------------------------------------------------ + + + + ------------------------------------------- + STEP OF MOLECULAR DYNAMICS : 7 + ------------------------------------------- + second order charge density extrapolation ! + alpha = 2.1759785 + beta = -1.1761240 + searching radius is (Bohr)) = 16.001000 + searching radius unit is (Bohr)) = 1.8897270 + PeriodicBoundary = 1 + Radius(unit:lat0) = 8.4673606 + glayer = [ 3, 3, 3 ] + glayer_minus = [ 2, 2, 2 ] + +Find the coordinate range of the input atom(unit:lat0). + min_tau = [ -10.859044, -10.850860, -10.856692 ] + max_tau = [ 14.949645, 16.290653, 14.943098 ] + BoxNumber = [ 5, 5, 5 ] + DONE : INIT SCF Time : 9.25818 (SEC) + + + LCAO ALGORITHM --------------- ION=8 ELEC=1 -------------------------------- + +K-S equation was solved by genelpa2 + +eigenvalues were copied to ekb + + Density error is 1.89394537487e-05 +---------------------------------------------------------- + Energy Rydberg eV +---------------------------------------------------------- + E_KohnSham -62.1676406085 -845.8341434912 + E_Harris -62.1675737712 -845.8332341234 + E_Fermi 0.5129601355 6.9791806902 +---------------------------------------------------------- + + + LCAO ALGORITHM --------------- ION= 8 ELEC= 2-------------------------------- + +K-S equation was solved by genelpa2 + +eigenvalues were copied to ekb + + Density error is 1.10809993666e-05 +---------------------------------------------------------- + Energy Rydberg eV +---------------------------------------------------------- + E_KohnSham -62.1676406089 -845.8341434970 + E_Harris -62.1675924178 -845.8334878233 + E_Fermi 0.5129605359 6.9791861375 +---------------------------------------------------------- + + + LCAO ALGORITHM --------------- ION= 8 ELEC= 3-------------------------------- + +K-S equation was solved by genelpa2 + +eigenvalues were copied to ekb + + Density error is 3.89807455372e-06 +---------------------------------------------------------- + Energy Rydberg eV +---------------------------------------------------------- + E_KohnSham -62.1676406099 -845.8341435103 + E_KS(sigma->0) -62.1676406099 -845.8341435103 + E_Harris -62.1676212980 -845.8338807589 + E_band 4.5873939680 62.4146969357 + E_one_elec 19.2449906612 261.8415309495 + E_Hartree 5.4917874657 74.7196017381 + E_xc -19.7296717846 -268.4359559408 + E_Ewald -67.1747469521 -913.9593202571 + E_entropy(-TS) -0.0000000000 -0.0000000000 + E_descf 0.0000000000 0.0000000000 + E_exx 0.0000000000 0.0000000000 + E_Fermi 0.5129612837 6.9791963117 +---------------------------------------------------------- + + + charge density convergence is achieved + final etot is -845.83414351 eV + + STATE ENERGY(eV) AND OCCUPATIONS NSPIN == 1 + 1/1 kpoint (Cartesian) = 0.0000 0.0000 0.0000 (92 pws) + 1 -5.30100 2.00000 + 2 -1.27579 2.00000 + 3 -1.19933 2.00000 + 4 -1.18935 2.00000 + 5 -1.10073 2.00000 + 6 -1.05508 2.00000 + 7 -1.03395 2.00000 + 8 3.77758 2.00000 + 9 3.81400 2.00000 + 10 3.84504 2.00000 + 11 3.84737 2.00000 + 12 3.87720 2.00000 + 13 3.90094 2.00000 + 14 6.65255 2.00000 + 15 6.73975 2.00000 + 16 6.90815 2.00000 + 17 7.61780 0.00000 + 18 7.66790 0.00000 + 19 7.70999 0.00000 + 20 7.77248 0.00000 + +------------------------------------------------------------------------------------------ + TOTAL-FORCE (eV/Angstrom) +------------------------------------------------------------------------------------------ + Si1 -0.0050455692 0.4168163640 -0.4292752885 + Si2 -0.2733916981 0.3048115599 -0.2695757879 + Si3 0.1115611811 -0.0593149329 -0.2948117746 + Si4 -0.1744104106 0.7938533340 -0.1798079757 + Si5 -0.2248867831 -0.2028915916 0.3098670729 + Si6 0.2412991386 -0.3522843475 0.3306975917 + Si7 0.4086729553 -0.6190052845 -0.1033923192 + Si8 -0.0837988139 -0.2819851013 0.6362984812 +------------------------------------------------------------------------------------------ + + + + ------------------------------------------------------------------------------------------------ + Energy (Ry) Potential (Ry) Kinetic (Ry) Temperature (K) + -62.151151 -62.167641 0.016489628 247.95269 + ------------------------------------------------------------------------------------------------ + + + + ------------------------------------------- + STEP OF MOLECULAR DYNAMICS : 8 + ------------------------------------------- + second order charge density extrapolation ! + alpha = 2.1393595 + beta = -1.1394963 + searching radius is (Bohr)) = 16.001000 + searching radius unit is (Bohr)) = 1.8897270 + PeriodicBoundary = 1 + Radius(unit:lat0) = 8.4673606 + glayer = [ 3, 3, 3 ] + glayer_minus = [ 2, 2, 2 ] + +Find the coordinate range of the input atom(unit:lat0). + min_tau = [ -10.858925, -10.849348, -10.856154 ] + max_tau = [ 14.951658, 16.290788, 14.944598 ] + BoxNumber = [ 5, 5, 5 ] + DONE : INIT SCF Time : 10.1814 (SEC) + + + LCAO ALGORITHM --------------- ION=9 ELEC=1 -------------------------------- + +K-S equation was solved by genelpa2 + +eigenvalues were copied to ekb + + Density error is 1.40801185535e-05 +---------------------------------------------------------- + Energy Rydberg eV +---------------------------------------------------------- + E_KohnSham -62.1668070642 -845.8228025404 + E_Harris -62.1667518751 -845.8220516531 + E_Fermi 0.5432211396 7.3909027721 +---------------------------------------------------------- + + + LCAO ALGORITHM --------------- ION= 9 ELEC= 2-------------------------------- + +K-S equation was solved by genelpa2 + +eigenvalues were copied to ekb + + Density error is 8.89478337407e-06 +---------------------------------------------------------- + Energy Rydberg eV +---------------------------------------------------------- + E_KohnSham -62.1668070646 -845.8228025446 + E_KS(sigma->0) -62.1668070646 -845.8228025446 + E_Harris -62.1667677089 -845.8222670834 + E_band 4.5845222145 62.3756247243 + E_one_elec 19.2439046310 261.8267547503 + E_Hartree 5.4901695996 74.6975895403 + E_xc -19.7284897680 -268.4198737790 + E_Ewald -67.1723915272 -913.9272730562 + E_entropy(-TS) -0.0000000000 -0.0000000000 + E_descf 0.0000000000 0.0000000000 + E_exx 0.0000000000 0.0000000000 + E_Fermi 0.5432216529 7.3909097565 +---------------------------------------------------------- + + + charge density convergence is achieved + final etot is -845.82280254 eV + + STATE ENERGY(eV) AND OCCUPATIONS NSPIN == 1 + 1/1 kpoint (Cartesian) = 0.0000 0.0000 0.0000 (92 pws) + 1 -5.30280 2.00000 + 2 -1.29296 2.00000 + 3 -1.20679 2.00000 + 4 -1.19676 2.00000 + 5 -1.09680 2.00000 + 6 -1.04635 2.00000 + 7 -1.02263 2.00000 + 8 3.76860 2.00000 + 9 3.80967 2.00000 + 10 3.84472 2.00000 + 11 3.84669 2.00000 + 12 3.87953 2.00000 + 13 3.90678 2.00000 + 14 6.63998 2.00000 + 15 6.73475 2.00000 + 16 6.92219 2.00000 + 17 7.60194 0.00000 + 18 7.65770 0.00000 + 19 7.70533 0.00000 + 20 7.77405 0.00000 + +------------------------------------------------------------------------------------------ + TOTAL-FORCE (eV/Angstrom) +------------------------------------------------------------------------------------------ + Si1 -0.0034229743 0.4580427119 -0.4797035535 + Si2 -0.3061654507 0.3362156866 -0.2940000454 + Si3 0.1232545200 -0.0754740191 -0.3233703248 + Si4 -0.1958930893 0.8897593611 -0.1917287650 + Si5 -0.2580237518 -0.2220138415 0.3439779273 + Si6 0.2700763056 -0.3865913001 0.3639547939 + Si7 0.4640715990 -0.6913358071 -0.1275155890 + Si8 -0.0938971585 -0.3086027919 0.7083855565 +------------------------------------------------------------------------------------------ + + + + ------------------------------------------------------------------------------------------------ + Energy (Ry) Potential (Ry) Kinetic (Ry) Temperature (K) + -62.151149 -62.166807 0.015658251 235.45136 + ------------------------------------------------------------------------------------------------ + + + + ------------------------------------------- + STEP OF MOLECULAR DYNAMICS : 9 + ------------------------------------------- + second order charge density extrapolation ! + alpha = 2.1121709 + beta = -1.1123028 + searching radius is (Bohr)) = 16.001000 + searching radius unit is (Bohr)) = 1.8897270 + PeriodicBoundary = 1 + Radius(unit:lat0) = 8.4673606 + glayer = [ 3, 3, 3 ] + glayer_minus = [ 2, 2, 2 ] + +Find the coordinate range of the input atom(unit:lat0). + min_tau = [ -10.858911, -10.847862, -10.855682 ] + max_tau = [ 14.953638, 16.291079, 14.946223 ] + BoxNumber = [ 5, 5, 5 ] + DONE : INIT SCF Time : 11.1798 (SEC) + + + LCAO ALGORITHM --------------- ION=10 ELEC=1 -------------------------------- + +K-S equation was solved by genelpa2 + +eigenvalues were copied to ekb + + Density error is 1.29811689997e-05 +---------------------------------------------------------- + Energy Rydberg eV +---------------------------------------------------------- + E_KohnSham -62.1659809751 -845.8115630203 + E_Harris -62.1659479811 -845.8111141149 + E_Fermi 0.5432811993 7.3917199272 +---------------------------------------------------------- + + + LCAO ALGORITHM --------------- ION= 10 ELEC= 2-------------------------------- + +K-S equation was solved by genelpa2 + +eigenvalues were copied to ekb + + Density error is 7.72434279534e-06 +---------------------------------------------------------- + Energy Rydberg eV +---------------------------------------------------------- + E_KohnSham -62.1659809751 -845.8115630216 + E_KS(sigma->0) -62.1659809751 -845.8115630216 + E_Harris -62.1659573044 -845.8112409651 + E_band 4.5814389176 62.3336743182 + E_one_elec 19.2430103693 261.8145876958 + E_Hartree 5.4882215937 74.6710855609 + E_xc -19.7271474461 -268.4016105524 + E_Ewald -67.1700654921 -913.8956257259 + E_entropy(-TS) -0.0000000000 -0.0000000000 + E_descf 0.0000000000 0.0000000000 + E_exx 0.0000000000 0.0000000000 + E_Fermi 0.5432813948 7.3917225861 +---------------------------------------------------------- + + + charge density convergence is achieved + final etot is -845.81156302 eV + + STATE ENERGY(eV) AND OCCUPATIONS NSPIN == 1 + 1/1 kpoint (Cartesian) = 0.0000 0.0000 0.0000 (92 pws) + 1 -5.30471 2.00000 + 2 -1.30893 2.00000 + 3 -1.21372 2.00000 + 4 -1.20394 2.00000 + 5 -1.09323 2.00000 + 6 -1.03858 2.00000 + 7 -1.01240 2.00000 + 8 3.76015 2.00000 + 9 3.80564 2.00000 + 10 3.84435 2.00000 + 11 3.84586 2.00000 + 12 3.88132 2.00000 + 13 3.91208 2.00000 + 14 6.62901 2.00000 + 15 6.72978 2.00000 + 16 6.93414 2.00000 + 17 7.58706 0.00000 + 18 7.64795 0.00000 + 19 7.70096 0.00000 + 20 7.77495 0.00000 + +------------------------------------------------------------------------------------------ + TOTAL-FORCE (eV/Angstrom) +------------------------------------------------------------------------------------------ + Si1 -0.0009125909 0.4929780957 -0.5252112384 + Si2 -0.3374394395 0.3637864612 -0.3142329922 + Si3 0.1344312556 -0.0942021042 -0.3476990436 + Si4 -0.2154878559 0.9770151031 -0.1992820297 + Si5 -0.2900743774 -0.2367879138 0.3732402001 + Si6 0.2968042257 -0.4151562322 0.3924592281 + Si7 0.5159389264 -0.7574890491 -0.1540235837 + Si8 -0.1032601441 -0.3301443607 0.7747494594 +------------------------------------------------------------------------------------------ + + + + ------------------------------------------------------------------------------------------------ + Energy (Ry) Potential (Ry) Kinetic (Ry) Temperature (K) + -62.151147 -62.165981 0.014834386 223.06300 + ------------------------------------------------------------------------------------------------ + + + + ------------------------------------------- + STEP OF MOLECULAR DYNAMICS : 10 + ------------------------------------------- + second order charge density extrapolation ! + alpha = 2.0908344 + beta = -1.0909622 + searching radius is (Bohr)) = 16.001000 + searching radius unit is (Bohr)) = 1.8897270 + PeriodicBoundary = 1 + Radius(unit:lat0) = 8.4673606 + glayer = [ 3, 3, 3 ] + glayer_minus = [ 2, 2, 2 ] + +Find the coordinate range of the input atom(unit:lat0). + min_tau = [ -10.859013, -10.846409, -10.855279 ] + max_tau = [ 14.955583, 16.291540, 14.947982 ] + BoxNumber = [ 5, 5, 5 ] + DONE : INIT SCF Time : 12.0018 (SEC) + + + LCAO ALGORITHM --------------- ION=11 ELEC=1 -------------------------------- + +K-S equation was solved by genelpa2 + +eigenvalues were copied to ekb + + Density error is 4.18039635108e-05 +---------------------------------------------------------- + Energy Rydberg eV +---------------------------------------------------------- + E_KohnSham -62.1651968902 -845.8008949993 + E_Harris -62.1651513067 -845.8002748030 + E_Fermi 0.5432884630 7.3918187551 +---------------------------------------------------------- + + + LCAO ALGORITHM --------------- ION= 11 ELEC= 2-------------------------------- + +K-S equation was solved by genelpa2 + +eigenvalues were copied to ekb + + Density error is 1.98602359062e-05 +---------------------------------------------------------- + Energy Rydberg eV +---------------------------------------------------------- + E_KohnSham -62.1651968890 -845.8008949817 + E_Harris -62.1651650463 -845.8004617406 + E_Fermi 0.5432892532 7.3918295061 +---------------------------------------------------------- + + + LCAO ALGORITHM --------------- ION= 11 ELEC= 3-------------------------------- + +K-S equation was solved by genelpa2 + +eigenvalues were copied to ekb + + Density error is 3.90570026925e-06 +---------------------------------------------------------- + Energy Rydberg eV +---------------------------------------------------------- + E_KohnSham -62.1651968904 -845.8008950019 + E_KS(sigma->0) -62.1651968904 -845.8008950019 + E_Harris -62.1651818055 -845.8006897603 + E_band 4.5781197663 62.2885149486 + E_one_elec 19.2424101987 261.8064219553 + E_Hartree 5.4859160810 74.6397174511 + E_xc -19.7256492077 -268.3812259741 + E_Ewald -67.1678739624 -913.8658084343 + E_entropy(-TS) -0.0000000000 -0.0000000000 + E_descf 0.0000000000 0.0000000000 + E_exx 0.0000000000 0.0000000000 + E_Fermi 0.5432901084 7.3918411416 +---------------------------------------------------------- + + + charge density convergence is achieved + final etot is -845.80089500 eV + + STATE ENERGY(eV) AND OCCUPATIONS NSPIN == 1 + 1/1 kpoint (Cartesian) = 0.0000 0.0000 0.0000 (92 pws) + 1 -5.30671 2.00000 + 2 -1.32358 2.00000 + 3 -1.22013 2.00000 + 4 -1.21073 2.00000 + 5 -1.09009 2.00000 + 6 -1.03180 2.00000 + 7 -1.00337 2.00000 + 8 3.75228 2.00000 + 9 3.80196 2.00000 + 10 3.84387 2.00000 + 11 3.84496 2.00000 + 12 3.88252 2.00000 + 13 3.91675 2.00000 + 14 6.61969 2.00000 + 15 6.72482 2.00000 + 16 6.94382 2.00000 + 17 7.57326 0.00000 + 18 7.63868 0.00000 + 19 7.69689 0.00000 + 20 7.77514 0.00000 + +------------------------------------------------------------------------------------------ + TOTAL-FORCE (eV/Angstrom) +------------------------------------------------------------------------------------------ + Si1 0.0009325552 0.5204197806 -0.5648965526 + Si2 -0.3660137824 0.3867310386 -0.3300293384 + Si3 0.1441850462 -0.1162813172 -0.3677734984 + Si4 -0.2328955861 1.0560262556 -0.2032192270 + Si5 -0.3218820484 -0.2457435317 0.3984461931 + Si6 0.3215942089 -0.4390108899 0.4159401584 + Si7 0.5650325479 -0.8159959612 -0.1819116700 + Si8 -0.1109529413 -0.3461453747 0.8334439348 +------------------------------------------------------------------------------------------ + + + + ------------------------------------------------------------------------------------------------ + Energy (Ry) Potential (Ry) Kinetic (Ry) Temperature (K) + -62.151144 -62.165197 0.014052440 211.30496 + ------------------------------------------------------------------------------------------------ + + + + + -------------------------------------------- + !FINAL_ETOT_IS -845.8008950019354 eV + -------------------------------------------- + + +TIME STATISTICS +---------------------------------------------------------------------------------------- + CLASS_NAME NAME TIME/s CALLS AVG/s PER/% +---------------------------------------------------------------------------------------- + total 13.24 31 0.43 100.00 + Driver reading 0.17 1 0.17 1.25 + Input_Conv Convert 0.00 1 0.00 0.00 + Driver driver_line 13.07 1 13.07 98.75 + UnitCell check_tau 0.00 1 0.00 0.00 + ESolver_KS_LCAO before_all_runners 0.24 1 0.24 1.81 + PW_Basis_Sup setuptransform 0.01 1 0.01 0.07 + PW_Basis_Sup distributeg 0.00 1 0.00 0.01 + mymath heapsort 0.00 3 0.00 0.00 + Charge_Mixing init_mixing 0.00 1 0.00 0.00 + PW_Basis_K setuptransform 0.00 1 0.00 0.00 + PW_Basis_K distributeg 0.00 1 0.00 0.00 + PW_Basis setup_struc_factor 0.01 11 0.00 0.04 + NOrbital_Lm extra_uniform 0.04 5 0.01 0.31 + Mathzone_Add1 SplineD2 0.00 5 0.00 0.00 + Mathzone_Add1 Cubic_Spline_Interpolation 0.00 5 0.00 0.02 + Mathzone_Add1 Uni_Deriv_Phi 0.04 5 0.01 0.27 + ppcell_vl init_vloc 0.00 1 0.00 0.02 + Run_MD md_line 11.97 1 11.97 90.42 + Verlet setup 1.59 1 1.59 12.04 + MD_func force_virial 11.86 11 1.08 89.58 + ESolver_KS_LCAO runner 10.05 11 0.91 75.89 + ESolver_KS_LCAO before_scf 0.43 11 0.04 3.26 + atom_arrange search 0.00 11 0.00 0.02 + atom_arrange grid_d.init 0.00 11 0.00 0.02 + Grid Construct_Adjacent_expand 0.00 11 0.00 0.01 + Grid Construct_Adjacent_expand_periodic 0.00 88 0.00 0.01 + Grid_Technique init 0.26 11 0.02 1.99 + Grid_BigCell grid_expansion_index 0.07 22 0.00 0.54 + Grid_Driver Find_atom 0.01 880 0.00 0.04 + Record_adj for_2d 0.00 11 0.00 0.01 + LCAO_domain grid_prepare 0.00 11 0.00 0.00 + OverlapNew initialize_SR 0.00 11 0.00 0.04 + EkineticNew initialize_HR 0.00 11 0.00 0.02 + NonlocalNew initialize_HR 0.04 11 0.00 0.29 + Veff initialize_HR 0.00 11 0.00 0.02 + Charge set_rho_core 0.00 11 0.00 0.00 + Charge atomic_rho 0.06 22 0.00 0.47 + PW_Basis_Sup recip2real 0.08 323 0.00 0.57 + PW_Basis_Sup gathers_scatterp 0.06 323 0.00 0.43 + Potential init_pot 0.05 11 0.00 0.39 + Potential update_from_charge 0.20 52 0.00 1.54 + Potential cal_fixed_v 0.01 11 0.00 0.05 + PotLocal cal_fixed_v 0.01 11 0.00 0.05 + Potential cal_v_eff 0.20 52 0.00 1.49 + H_Hartree_pw v_hartree 0.04 52 0.00 0.32 + PW_Basis_Sup real2recip 0.08 375 0.00 0.58 + PW_Basis_Sup gatherp_scatters 0.06 375 0.00 0.46 + PotXC cal_v_eff 0.15 52 0.00 1.17 + XC_Functional v_xc 0.15 52 0.00 1.16 + Potential interpolate_vrs 0.00 52 0.00 0.00 + H_Ewald_pw compute_ewald 0.00 11 0.00 0.01 + HSolverLCAO solve 5.29 41 0.13 39.93 + HamiltLCAO updateHk 2.90 41 0.07 21.93 + OperatorLCAO init 2.43 123 0.02 18.36 + OverlapNew calculate_SR 0.14 11 0.01 1.07 + OverlapNew contributeHk 0.00 11 0.00 0.00 + EkineticNew contributeHR 0.14 41 0.00 1.08 + EkineticNew calculate_HR 0.14 11 0.01 1.08 + NonlocalNew contributeHR 0.33 41 0.01 2.48 + NonlocalNew calculate_HR 0.33 11 0.03 2.48 + Veff contributeHR 2.29 41 0.06 17.29 + Gint_interface cal_gint 4.86 93 0.05 36.75 + Gint_interface cal_gint_vlocal 2.03 41 0.05 15.30 + Gint_Tools cal_psir_ylm 0.44 26568 0.00 3.35 + Gint_Gamma transfer_pvpR 0.26 41 0.01 1.98 + OperatorLCAO contributeHk 0.00 41 0.00 0.00 + HSolverLCAO hamiltSolvePsiK 0.28 41 0.01 2.13 + OperatorLCAO get_hs_pointers 0.00 52 0.00 0.00 + DiagoElpa elpa_solve 0.25 41 0.01 1.87 + elecstate cal_dm 0.02 52 0.00 0.15 + psiMulPsiMpi pdgemm 0.02 52 0.00 0.14 + DensityMatrix cal_DMR 0.00 51 0.00 0.01 + ElecStateLCAO psiToRho 2.08 41 0.05 15.74 + Gint transfer_DMR 0.05 41 0.00 0.35 + Gint_interface cal_gint_rho 1.98 41 0.05 14.94 + Charge_Mixing get_drho 0.00 41 0.00 0.01 + Charge mix_rho 0.03 30 0.00 0.20 + Charge Broyden_mixing 0.01 30 0.00 0.06 + ESolver_KS_LCAO after_scf 4.12 11 0.37 31.14 + ModuleIO write_rhog 4.09 11 0.37 30.89 + ESolver_KS_LCAO out_deepks_labels 0.00 11 0.00 0.00 + LCAO_Deepks_Interface out_deepks_labels 5.00 6 0.83 37.78 + ESolver_KS_LCAO cal_force 1.81 11 0.16 13.69 + Force_Stress_LCAO getForceStress 1.81 11 0.16 13.68 + Forces cal_force_loc 0.00 11 0.00 0.04 + Forces cal_force_ew 0.00 11 0.00 0.02 + Forces cal_force_cc 0.00 11 0.00 0.00 + Forces cal_force_scc 0.03 11 0.00 0.21 + Force_LCAO ftable 1.23 11 0.11 9.29 + Force_LCAO allocate 0.33 11 0.03 2.49 + LCAO_domain build_ST_new 0.33 22 0.01 2.49 + Force_LCAO cal_pulay_fs_center2 0.00 22 0.00 0.01 + Gint_interface cal_gint_force 0.86 11 0.08 6.50 + Gint_Tools cal_dpsir_ylm 0.15 3564 0.00 1.12 + NonlocalNew cal_force_stress 0.54 11 0.05 4.10 + Verlet first_half 0.00 10 0.00 0.02 + Charge_Extra extrapolate_charge 0.03 10 0.00 0.23 + Verlet second_half 0.00 10 0.00 0.00 + ESolver_KS_LCAO after_all_runners 0.32 1 0.32 2.39 + ModuleIO write_istate_info 0.32 1 0.32 2.39 +---------------------------------------------------------------------------------------- + + + NAME-------------------------|MEMORY(MB)-------- +total 119.6 +GT::ind_bigcell 14.36 +TwoCenterTable: Kinetic 13.93 +TwoCenterTable: Overlap 13.93 +TwoCenterTable: Nonlocal 10.39 +GT::index2ucell 8.300 +GT::index2normal 8.085 +GT::in_this_processor 8.084 +index_ball 7.351 +meshball_pos 6.405 +GT::how_many_atoms 6.305 +meshcell_pos 4.985 +GT::bigcell_on_processor 2.020 +Gint::hRGint 1.723 +Gint::DMRGint 1.723 +GT::start_ind 1.593 +GT::which_atom 1.418 +HamiltLCAO::sR 1.331 + ------------- < 1.0 MB has been ignored ---------------- + ---------------------------------------------------------- + + Start Time : Mon Nov 3 10:04:42 2025 + Finish Time : Mon Nov 3 10:04:55 2025 + Total Time : 0 h 0 mins 13 secs diff --git a/test/data/abacus_md/OUT.ABACUS/warning.log b/test/data/abacus_md/OUT.ABACUS/warning.log new file mode 100644 index 0000000..612e5bb --- /dev/null +++ b/test/data/abacus_md/OUT.ABACUS/warning.log @@ -0,0 +1,727 @@ + AUTO_SET NBANDS to 20 + Auto generating k-points file: KPT + Grid_Technique::init_atoms_on_grid warning : No atom on this sub-FFT-mesh. + Processor Atom + 1 21 + 2 21 + 3 20 + 4 21 + 5 21 + 6 21 + 7 21 + 8 21 + 9 21 + 10 21 + 11 21 + 12 20 + 13 21 + 14 21 + 15 21 + 16 21 + 17 21 + 18 21 + 19 0 + 20 0 + 21 0 + 22 0 + 23 0 + 24 0 + 25 0 + 26 0 + 27 0 + 28 0 + 29 0 + 30 0 + 31 0 + 32 0 + startmag_type = 2 + charge from rho_at = 3.95377 + charge should be = 4 + + SETUP ATOMIC RHO FOR SPIN 1 + Electron number from rho = 32 + total electron number from rho = 32 + should be = 32 + charge before normalized = 32 + charge after normalized = 32 + charge before normalized = 31.9993517745468 + charge after normalized = 31.9999999999999 + charge before normalized = 31.9999999999999 + charge after normalized = 32 + charge before normalized = 31.999279166551 + charge after normalized = 32 + charge before normalized = 32.0000000000002 + charge after normalized = 32 + charge before normalized = 31.9991096632886 + charge after normalized = 32 + charge before normalized = 31.9999999999995 + charge after normalized = 32 + charge before normalized = 31.9991049051995 + charge after normalized = 32 + charge before normalized = 32 + charge after normalized = 32 + charge before normalized = 31.9991048551259 + charge after normalized = 32 + charge before normalized = 32.0000000000003 + charge after normalized = 32 + charge before normalized = 31.9991041863806 + charge after normalized = 31.9999999999999 + charge before normalized = 31.9999999999995 + charge after normalized = 32 + charge before normalized = 31.9991040962181 + charge after normalized = 32 + charge before normalized = 31.9999999999999 + charge after normalized = 32 + charge before normalized = 31.9991041134595 + charge after normalized = 32 + startmag_type = 2 + charge from rho_at = 3.95377434289291 + charge should be = 4 + + SETUP ATOMIC RHO FOR SPIN 1 + Electron number from rho = 32.0000000000001 + total electron number from rho = 32.0000000000001 + should be = 32 + write_dmr warning : the output type of DMR should be npz or csr. + startmag_type = 2 + charge from rho_at = 3.95377434289291 + charge should be = 4 + + SETUP ATOMIC RHO FOR SPIN 1 + Electron number from rho = 32 + total electron number from rho = 32 + should be = 32 + Grid_Technique::init_atoms_on_grid warning : No atom on this sub-FFT-mesh. + Processor Atom + 1 21 + 2 21 + 3 20 + 4 21 + 5 21 + 6 21 + 7 21 + 8 21 + 9 21 + 10 21 + 11 21 + 12 20 + 13 21 + 14 21 + 15 21 + 16 21 + 17 21 + 18 21 + 19 0 + 20 0 + 21 0 + 22 0 + 23 0 + 24 0 + 25 0 + 26 0 + 27 0 + 28 0 + 29 0 + 30 0 + 31 0 + 32 0 + charge before normalized = 32.0000000000001 + charge after normalized = 32 + charge before normalized = 31.9991103227184 + charge after normalized = 32 + charge before normalized = 32 + charge after normalized = 32 + charge before normalized = 31.9991103546887 + charge after normalized = 32 + charge before normalized = 32 + charge after normalized = 32 + charge before normalized = 31.9991103917852 + charge after normalized = 32 + charge before normalized = 31.9999999999999 + charge after normalized = 32 + charge before normalized = 31.999110390166 + charge after normalized = 32 + charge before normalized = 32.0000000000001 + charge after normalized = 32 + charge before normalized = 31.9991103897282 + charge after normalized = 32 + charge before normalized = 31.9999999999999 + charge after normalized = 32 + charge before normalized = 31.9991103895198 + charge after normalized = 32 + startmag_type = 2 + charge from rho_at = 3.95377434289291 + charge should be = 4 + + SETUP ATOMIC RHO FOR SPIN 1 + Electron number from rho = 32 + total electron number from rho = 32 + should be = 32 + write_dmr warning : the output type of DMR should be npz or csr. + startmag_type = 2 + charge from rho_at = 3.95377434289291 + charge should be = 4 + + SETUP ATOMIC RHO FOR SPIN 1 + Electron number from rho = 32 + total electron number from rho = 32 + should be = 32 + Grid_Technique::init_atoms_on_grid warning : No atom on this sub-FFT-mesh. + Processor Atom + 1 21 + 2 21 + 3 20 + 4 21 + 5 21 + 6 21 + 7 21 + 8 21 + 9 21 + 10 21 + 11 21 + 12 20 + 13 21 + 14 21 + 15 21 + 16 21 + 17 21 + 18 21 + 19 0 + 20 0 + 21 0 + 22 0 + 23 0 + 24 0 + 25 0 + 26 0 + 27 0 + 28 0 + 29 0 + 30 0 + 31 0 + 32 0 + charge before normalized = 32 + charge after normalized = 32 + charge before normalized = 31.9991286932859 + charge after normalized = 32 + charge before normalized = 32 + charge after normalized = 32 + charge before normalized = 31.9991287080887 + charge after normalized = 32 + charge before normalized = 32 + charge after normalized = 32 + charge before normalized = 31.9991287359779 + charge after normalized = 32 + charge before normalized = 32 + charge after normalized = 32 + charge before normalized = 31.9991287463595 + charge after normalized = 32 + startmag_type = 2 + charge from rho_at = 3.95377434289291 + charge should be = 4 + + SETUP ATOMIC RHO FOR SPIN 1 + Electron number from rho = 32 + total electron number from rho = 32 + should be = 32 + write_dmr warning : the output type of DMR should be npz or csr. + startmag_type = 2 + charge from rho_at = 3.95377434289291 + charge should be = 4 + + SETUP ATOMIC RHO FOR SPIN 1 + Electron number from rho = 32 + total electron number from rho = 32 + should be = 32 + Grid_Technique::init_atoms_on_grid warning : No atom on this sub-FFT-mesh. + Processor Atom + 1 21 + 2 21 + 3 20 + 4 21 + 5 21 + 6 21 + 7 21 + 8 21 + 9 21 + 10 21 + 11 21 + 12 20 + 13 21 + 14 21 + 15 21 + 16 21 + 17 21 + 18 21 + 19 0 + 20 0 + 21 0 + 22 0 + 23 0 + 24 0 + 25 0 + 26 0 + 27 0 + 28 0 + 29 0 + 30 0 + 31 0 + 32 0 + charge before normalized = 32 + charge after normalized = 32 + charge before normalized = 31.9991581018018 + charge after normalized = 32 + charge before normalized = 32 + charge after normalized = 32 + charge before normalized = 31.9991580879865 + charge after normalized = 32 + charge before normalized = 32 + charge after normalized = 32 + charge before normalized = 31.9991580624295 + charge after normalized = 32 + charge before normalized = 31.9999999999999 + charge after normalized = 32 + charge before normalized = 31.9991580511948 + charge after normalized = 32 + startmag_type = 2 + charge from rho_at = 3.95377434289291 + charge should be = 4 + + SETUP ATOMIC RHO FOR SPIN 1 + Electron number from rho = 32 + total electron number from rho = 32 + should be = 32 + write_dmr warning : the output type of DMR should be npz or csr. + startmag_type = 2 + charge from rho_at = 3.95377434289291 + charge should be = 4 + + SETUP ATOMIC RHO FOR SPIN 1 + Electron number from rho = 32 + total electron number from rho = 32 + should be = 32 + Grid_Technique::init_atoms_on_grid warning : No atom on this sub-FFT-mesh. + Processor Atom + 1 21 + 2 21 + 3 20 + 4 22 + 5 21 + 6 21 + 7 21 + 8 21 + 9 21 + 10 21 + 11 21 + 12 20 + 13 21 + 14 21 + 15 21 + 16 21 + 17 21 + 18 21 + 19 0 + 20 0 + 21 0 + 22 0 + 23 0 + 24 0 + 25 0 + 26 0 + 27 0 + 28 0 + 29 0 + 30 0 + 31 0 + 32 0 + charge before normalized = 32.0000000000001 + charge after normalized = 32 + charge before normalized = 31.9991967825918 + charge after normalized = 32 + charge before normalized = 32 + charge after normalized = 32 + charge before normalized = 31.9991967766043 + charge after normalized = 32 + charge before normalized = 32.0000000000001 + charge after normalized = 32 + charge before normalized = 31.9991967649023 + charge after normalized = 32 + startmag_type = 2 + charge from rho_at = 3.95377434289291 + charge should be = 4 + + SETUP ATOMIC RHO FOR SPIN 1 + Electron number from rho = 32 + total electron number from rho = 32 + should be = 32 + write_dmr warning : the output type of DMR should be npz or csr. + startmag_type = 2 + charge from rho_at = 3.95377434289291 + charge should be = 4 + + SETUP ATOMIC RHO FOR SPIN 1 + Electron number from rho = 32 + total electron number from rho = 32 + should be = 32 + Grid_Technique::init_atoms_on_grid warning : No atom on this sub-FFT-mesh. + Processor Atom + 1 21 + 2 21 + 3 20 + 4 22 + 5 21 + 6 22 + 7 21 + 8 21 + 9 21 + 10 21 + 11 21 + 12 20 + 13 21 + 14 21 + 15 21 + 16 21 + 17 21 + 18 21 + 19 0 + 20 0 + 21 0 + 22 0 + 23 0 + 24 0 + 25 0 + 26 0 + 27 0 + 28 0 + 29 0 + 30 0 + 31 0 + 32 0 + charge before normalized = 32.0000000000001 + charge after normalized = 32 + charge before normalized = 31.999242912805 + charge after normalized = 32 + charge before normalized = 32 + charge after normalized = 32 + charge before normalized = 31.9992429119956 + charge after normalized = 32 + charge before normalized = 32 + charge after normalized = 32 + charge before normalized = 31.999242908874 + charge after normalized = 32 + startmag_type = 2 + charge from rho_at = 3.95377434289291 + charge should be = 4 + + SETUP ATOMIC RHO FOR SPIN 1 + Electron number from rho = 32 + total electron number from rho = 32 + should be = 32 + write_dmr warning : the output type of DMR should be npz or csr. + startmag_type = 2 + charge from rho_at = 3.95377434289291 + charge should be = 4 + + SETUP ATOMIC RHO FOR SPIN 1 + Electron number from rho = 32 + total electron number from rho = 32 + should be = 32 + Grid_Technique::init_atoms_on_grid warning : No atom on this sub-FFT-mesh. + Processor Atom + 1 21 + 2 21 + 3 20 + 4 22 + 5 21 + 6 22 + 7 21 + 8 21 + 9 22 + 10 21 + 11 21 + 12 20 + 13 21 + 14 21 + 15 21 + 16 21 + 17 21 + 18 21 + 19 0 + 20 0 + 21 0 + 22 0 + 23 0 + 24 0 + 25 0 + 26 0 + 27 0 + 28 0 + 29 0 + 30 0 + 31 0 + 32 0 + charge before normalized = 31.9999999999999 + charge after normalized = 32 + charge before normalized = 31.9992942890347 + charge after normalized = 32 + charge before normalized = 32 + charge after normalized = 32 + charge before normalized = 31.9992942872994 + charge after normalized = 32 + charge before normalized = 32 + charge after normalized = 32 + charge before normalized = 31.9992942835857 + charge after normalized = 32 + startmag_type = 2 + charge from rho_at = 3.95377434289291 + charge should be = 4 + + SETUP ATOMIC RHO FOR SPIN 1 + Electron number from rho = 32 + total electron number from rho = 32 + should be = 32 + write_dmr warning : the output type of DMR should be npz or csr. + startmag_type = 2 + charge from rho_at = 3.95377434289291 + charge should be = 4 + + SETUP ATOMIC RHO FOR SPIN 1 + Electron number from rho = 32 + total electron number from rho = 32 + should be = 32 + Grid_Technique::init_atoms_on_grid warning : No atom on this sub-FFT-mesh. + Processor Atom + 1 21 + 2 21 + 3 20 + 4 22 + 5 21 + 6 22 + 7 21 + 8 21 + 9 22 + 10 21 + 11 22 + 12 20 + 13 22 + 14 21 + 15 21 + 16 21 + 17 21 + 18 21 + 19 0 + 20 0 + 21 0 + 22 0 + 23 0 + 24 0 + 25 0 + 26 0 + 27 0 + 28 0 + 29 0 + 30 0 + 31 0 + 32 0 + charge before normalized = 32 + charge after normalized = 32 + charge before normalized = 31.9993487827933 + charge after normalized = 32 + charge before normalized = 32 + charge after normalized = 32 + charge before normalized = 31.9993487817134 + charge after normalized = 32 + charge before normalized = 31.9999999999999 + charge after normalized = 32 + charge before normalized = 31.9993487793585 + charge after normalized = 32 + startmag_type = 2 + charge from rho_at = 3.95377434289291 + charge should be = 4 + + SETUP ATOMIC RHO FOR SPIN 1 + Electron number from rho = 32 + total electron number from rho = 32 + should be = 32 + write_dmr warning : the output type of DMR should be npz or csr. + startmag_type = 2 + charge from rho_at = 3.95377434289291 + charge should be = 4 + + SETUP ATOMIC RHO FOR SPIN 1 + Electron number from rho = 32 + total electron number from rho = 32 + should be = 32 + Grid_Technique::init_atoms_on_grid warning : No atom on this sub-FFT-mesh. + Processor Atom + 1 21 + 2 21 + 3 20 + 4 22 + 5 21 + 6 22 + 7 21 + 8 21 + 9 22 + 10 21 + 11 22 + 12 20 + 13 22 + 14 21 + 15 23 + 16 21 + 17 21 + 18 21 + 19 0 + 20 0 + 21 0 + 22 0 + 23 0 + 24 0 + 25 0 + 26 0 + 27 0 + 28 0 + 29 0 + 30 0 + 31 0 + 32 0 + charge before normalized = 32 + charge after normalized = 32 + charge before normalized = 31.9994043869485 + charge after normalized = 32 + charge before normalized = 32 + charge after normalized = 32 + charge before normalized = 31.9994043862395 + charge after normalized = 32 + startmag_type = 2 + charge from rho_at = 3.95377434289291 + charge should be = 4 + + SETUP ATOMIC RHO FOR SPIN 1 + Electron number from rho = 32 + total electron number from rho = 32 + should be = 32 + write_dmr warning : the output type of DMR should be npz or csr. + startmag_type = 2 + charge from rho_at = 3.95377434289291 + charge should be = 4 + + SETUP ATOMIC RHO FOR SPIN 1 + Electron number from rho = 32 + total electron number from rho = 32 + should be = 32 + Grid_Technique::init_atoms_on_grid warning : No atom on this sub-FFT-mesh. + Processor Atom + 1 21 + 2 21 + 3 20 + 4 22 + 5 21 + 6 22 + 7 21 + 8 21 + 9 22 + 10 21 + 11 22 + 12 20 + 13 22 + 14 21 + 15 23 + 16 21 + 17 21 + 18 21 + 19 0 + 20 0 + 21 0 + 22 0 + 23 0 + 24 0 + 25 0 + 26 0 + 27 0 + 28 0 + 29 0 + 30 0 + 31 0 + 32 0 + charge before normalized = 32.0000000000001 + charge after normalized = 32 + charge before normalized = 31.9994593603845 + charge after normalized = 32 + charge before normalized = 32 + charge after normalized = 32 + charge before normalized = 31.9994593583314 + charge after normalized = 32 + startmag_type = 2 + charge from rho_at = 3.95377434289291 + charge should be = 4 + + SETUP ATOMIC RHO FOR SPIN 1 + Electron number from rho = 32 + total electron number from rho = 32 + should be = 32 + write_dmr warning : the output type of DMR should be npz or csr. + startmag_type = 2 + charge from rho_at = 3.95377434289291 + charge should be = 4 + + SETUP ATOMIC RHO FOR SPIN 1 + Electron number from rho = 32 + total electron number from rho = 32 + should be = 32 + Grid_Technique::init_atoms_on_grid warning : No atom on this sub-FFT-mesh. + Processor Atom + 1 21 + 2 21 + 3 20 + 4 22 + 5 21 + 6 22 + 7 21 + 8 21 + 9 22 + 10 21 + 11 22 + 12 20 + 13 22 + 14 21 + 15 23 + 16 21 + 17 21 + 18 21 + 19 0 + 20 0 + 21 0 + 22 0 + 23 0 + 24 0 + 25 0 + 26 0 + 27 0 + 28 0 + 29 0 + 30 0 + 31 0 + 32 0 + charge before normalized = 32 + charge after normalized = 32 + charge before normalized = 31.999512330545 + charge after normalized = 32 + charge before normalized = 32 + charge after normalized = 32 + charge before normalized = 31.9995123356293 + charge after normalized = 32 + charge before normalized = 32 + charge after normalized = 32 + charge before normalized = 31.9995123390553 + charge after normalized = 32 + startmag_type = 2 + charge from rho_at = 3.95377434289291 + charge should be = 4 + + SETUP ATOMIC RHO FOR SPIN 1 + Electron number from rho = 32 + total electron number from rho = 32 + should be = 32 + write_dmr warning : the output type of DMR should be npz or csr. diff --git a/test/data/abacus_md/STRU b/test/data/abacus_md/STRU new file mode 100644 index 0000000..795530e --- /dev/null +++ b/test/data/abacus_md/STRU @@ -0,0 +1,28 @@ +ATOMIC_SPECIES +Si 28.085 Si_ONCV_PBE-1.0.upf + +NUMERICAL_ORBITAL +Si_gga_8au_60Ry_2s2p1d.orb + +LATTICE_CONSTANT +1.8897270 # 1 Angstrom = 1.8897270 bohr + +LATTICE_VECTORS +5.43090 0.00000 0.00000 +0.00000 5.43090 0.00000 +0.00000 0.00000 5.43090 + +ATOMIC_POSITIONS +Direct + +Si +0.0 +8 +0.000 0.000 0.000 1 1 1 +0.000 0.500 0.500 1 1 1 +0.500 0.000 0.500 1 1 1 +0.500 0.500 0.000 1 1 1 +0.250 0.250 0.250 1 1 1 +0.250 0.750 0.750 1 1 1 +0.750 0.250 0.750 1 1 1 +0.750 0.750 0.250 1 1 1 \ No newline at end of file diff --git a/test/data/abacus_md/Si_ONCV_PBE-1.0.upf b/test/data/abacus_md/Si_ONCV_PBE-1.0.upf new file mode 100644 index 0000000..ad493e5 --- /dev/null +++ b/test/data/abacus_md/Si_ONCV_PBE-1.0.upf @@ -0,0 +1,1226 @@ + + + + This pseudopotential file has been produced using the code + ONCVPSP (Optimized Norm-Conservinng Vanderbilt PSeudopotential) + scalar-relativistic version 2.1.1, 03/26/2014 by D. R. Hamann + The code is available through a link at URL www.mat-simresearch.com. + Documentation with the package provides a full discription of the + input data below. + + + While it is not required under the terms of the GNU GPL, it is + suggested that you cite D. R. Hamann, Phys. Rev. B 88, 085117 (2013) + in any publication using these pseudopotentials. + + + Copyright 2015 The Regents of the University of California + + This work is licensed under the Creative Commons Attribution-ShareAlike + 4.0 International License. To view a copy of this license, visit + http://creativecommons.org/licenses/by-sa/4.0/ or send a letter to + Creative Commons, PO Box 1866, Mountain View, CA 94042, USA. + + This pseudopotential is part of the Schlipf-Gygi norm-conserving + pseudopotential library. Its construction parameters were tuned to + reproduce materials of a training set with very high accuracy and + should be suitable as a general purpose pseudopotential to treat a + variety of different compounds. For details of the construction and + testing of the pseudopotential please refer to: + + [insert reference to paper here] + + We kindly ask that you include this reference in all publications + associated to this pseudopotential. + + + +# ATOM AND REFERENCE CONFIGURATION +# atsym z nc nv iexc psfile + Si 14.00 3 2 4 upf +# +# n l f energy (Ha) + 1 0 2.00 + 2 0 2.00 + 2 1 6.00 + 3 0 2.00 + 3 1 2.00 +# +# PSEUDOPOTENTIAL AND OPTIMIZATION +# lmax + 1 +# +# l, rc, ep, ncon, nbas, qcut + 0 2.26557 -0.39736 5 8 4.77946 + 1 3.56481 -0.14998 5 8 3.13498 +# +# LOCAL POTENTIAL +# lloc, lpopt, rc(5), dvloc0 + 4 5 1.32451 0.00000 +# +# VANDERBILT-KLEINMAN-BYLANDER PROJECTORs +# l, nproj, debl + 0 2 0.46066 + 1 2 0.90802 +# +# MODEL CORE CHARGE +# icmod, fcfact + 0 0.00000 +# +# LOG DERIVATIVE ANALYSIS +# epsh1, epsh2, depsh + -5.00 3.00 0.02 +# +# OUTPUT GRID +# rlmax, drl + 6.00 0.01 +# +# TEST CONFIGURATIONS +# ncnf + 0 +# nvcnf +# n l f + + + + + + + + + 0.0000 0.0100 0.0200 0.0300 0.0400 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3.211469830609e-03 3.235454814822e-03 3.261280179432e-03 3.288851840934e-03 + 3.318059455465e-03 3.348776685037e-03 3.380861553958e-03 3.414156894285e-03 + 3.448490878587e-03 3.483677637711e-03 3.519517960580e-03 3.555800072325e-03 + 3.592300486197e-03 3.628784923618e-03 3.665009295404e-03 3.700720735407e-03 + 3.735658675490e-03 3.769555947609e-03 3.802139894646e-03 3.833133466190e-03 + 3.862256268467e-03 3.889225528837e-03 3.913756924605e-03 3.935565213388e-03 + 3.954364588462e-03 3.969868668286e-03 3.981790016412e-03 3.989839078800e-03 + 3.993722423706e-03 3.993140179336e-03 3.987782591998e-03 3.977325678695e-03 + 3.961426029113e-03 3.939714928071e-03 3.911792123406e-03 3.877219755046e-03 + 3.835517181616e-03 3.786157677058e-03 3.728568198206e-03 3.662133612725e-03 + 3.586206884673e-03 3.500126695999e-03 3.403243789401e-03 3.294956909830e-03 + 3.174758571346e-03 3.042289978904e-03 2.897403318879e-03 2.740228363871e-03 + 2.571239023509e-03 2.391314258589e-03 2.201786833625e-03 2.004472896551e-03 + 1.801675515319e-03 1.596156201209e-03 1.391070172092e-03 1.189863628220e-03 + 9.961344940954e-04 8.134616786739e-04 6.452115826089e-04 4.943339294948e-04 + 3.631615906130e-04 2.532305156145e-04 1.651358718005e-04 9.843887186046e-05 + 5.163555366585e-05 2.219418070574e-05 6.662356652918e-06 8.389366846274e-07 + 0.000000000000e+00 \ No newline at end of file From b73b5b6dd51361fe1abc79593a04ce94047c9e78 Mon Sep 17 00:00:00 2001 From: AsymmetryChou <181240085@smail.nju.edu.cn> Date: Mon, 3 Nov 2025 11:16:41 +0800 Subject: [PATCH 30/40] update test_abacus_energy.py with accuracy float64 and correct path --- test/test_abacus_energy.py | 14 +++++++------- 1 file changed, 7 insertions(+), 7 deletions(-) diff --git a/test/test_abacus_energy.py b/test/test_abacus_energy.py index 96957fc..ca729d6 100644 --- a/test/test_abacus_energy.py +++ b/test/test_abacus_energy.py @@ -8,7 +8,7 @@ def test_abacus_scf_energy(): """Test energy extraction for SCF calculation.""" # Use the existing test data - test_data_dir = os.path.join(os.path.dirname(__file__), "data", "abacus") + test_data_dir = os.path.join(os.path.dirname(__file__), "data", "abacus_scf") parser = AbacusParser( root=[test_data_dir], @@ -27,11 +27,11 @@ def test_abacus_scf_energy(): assert energy.shape == (1,), f"Expected shape (1,), got {energy.shape}" # Check dtype - assert energy.dtype == np.float32, f"Expected dtype float32, got {energy.dtype}" + assert energy.dtype == np.float64, f"Expected dtype float64, got {energy.dtype}" # Check value (from the log file: -1879.7169812 eV) expected_energy = -1879.7169812 - assert np.isclose(energy[0], expected_energy, rtol=1e-5), \ + assert np.isclose(energy[0], expected_energy, atol=1e-5), \ f"Expected energy ~{expected_energy}, got {energy[0]}" print(f"SCF energy extraction test passed: {energy[0]} eV") @@ -42,7 +42,7 @@ def test_abacus_energy_write_dat(): import tempfile import shutil - test_data_dir = os.path.join(os.path.dirname(__file__), "data", "abacus") + test_data_dir = os.path.join(os.path.dirname(__file__), "data", "abacus_scf") parser = AbacusParser( root=[test_data_dir], @@ -72,7 +72,7 @@ def test_abacus_energy_write_dat(): # Load and verify energy loaded_energy = np.load(energy_file) assert loaded_energy.shape == (1,), f"Expected shape (1,), got {loaded_energy.shape}" - assert np.isclose(loaded_energy[0], -1879.7169812, rtol=1e-5), \ + assert np.isclose(loaded_energy[0], -1879.7169812, atol=1e-5), \ f"Loaded energy doesn't match expected value" print(f"DAT format energy write test passed") @@ -84,7 +84,7 @@ def test_abacus_energy_write_lmdb(): import lmdb import pickle - test_data_dir = os.path.join(os.path.dirname(__file__), "data", "abacus") + test_data_dir = os.path.join(os.path.dirname(__file__), "data", "abacus_scf") parser = AbacusParser( root=[test_data_dir], @@ -120,7 +120,7 @@ def test_abacus_energy_write_lmdb(): f"LMDB data should contain {_keys.TOTAL_ENERGY_KEY}" energy = data_dict[_keys.TOTAL_ENERGY_KEY] - assert np.isclose(energy, -1879.7169812, rtol=1e-5), \ + assert np.isclose(energy, -1879.7169812, atol=1e-5), \ f"LMDB energy doesn't match expected value" env.close() From ce32e8bc3ac786ceee2d794b2b886f041876671e Mon Sep 17 00:00:00 2001 From: AsymmetryChou <181240085@smail.nju.edu.cn> Date: Mon, 3 Nov 2025 11:21:30 +0800 Subject: [PATCH 31/40] add abacus_relax test data --- test/data/abacus_relax/INPUT | 23 + test/data/abacus_relax/KPT | 4 + test/data/abacus_relax/OUT.ABACUS/INPUT | 486 +++++ test/data/abacus_relax/OUT.ABACUS/STRU.cif | 29 + test/data/abacus_relax/OUT.ABACUS/STRU_ION_D | 22 + .../abacus_relax/OUT.ABACUS/running_relax.log | 1672 +++++++++++++++++ test/data/abacus_relax/STRU | 24 + test/data/abacus_relax/Si_ONCV_PBE-1.0.upf | 1226 ++++++++++++ .../abacus_relax/Si_gga_8au_60Ry_2s2p1d.orb | 1028 ++++++++++ 9 files changed, 4514 insertions(+) create mode 100644 test/data/abacus_relax/INPUT create mode 100644 test/data/abacus_relax/KPT create mode 100644 test/data/abacus_relax/OUT.ABACUS/INPUT create mode 100644 test/data/abacus_relax/OUT.ABACUS/STRU.cif create mode 100644 test/data/abacus_relax/OUT.ABACUS/STRU_ION_D create mode 100644 test/data/abacus_relax/OUT.ABACUS/running_relax.log create mode 100644 test/data/abacus_relax/STRU create mode 100644 test/data/abacus_relax/Si_ONCV_PBE-1.0.upf create mode 100644 test/data/abacus_relax/Si_gga_8au_60Ry_2s2p1d.orb diff --git a/test/data/abacus_relax/INPUT b/test/data/abacus_relax/INPUT new file mode 100644 index 0000000..6d950dc --- /dev/null +++ b/test/data/abacus_relax/INPUT @@ -0,0 +1,23 @@ +INPUT_PARAMETERS +#Parameters (General) +pseudo_dir ./ #Path to pseudopotential files +orbital_dir ./ #Path to orbital files +nbands 16 +#Parameters (Accuracy) +ecutwfc 60 ###Energy cutoff needs to be tested to ensure your calculation is reliable.[1] +scf_nmax 20 + +basis_type lcao +gamma_only 1 + +smearing_method gauss +smearing_sigma 0.01 + +calculation relax +relax_nmax 50 +force_thr_ev 1.0e-3 + + +### [1] Energy cutoff determines the quality of numerical quadratures in your calculations. +### So it is strongly recommended to test whether your result (such as converged SCF energies) is +### converged with respect to the energy cutoff. diff --git a/test/data/abacus_relax/KPT b/test/data/abacus_relax/KPT new file mode 100644 index 0000000..c289c01 --- /dev/null +++ b/test/data/abacus_relax/KPT @@ -0,0 +1,4 @@ +K_POINTS +0 +Gamma +1 1 1 0 0 0 diff --git a/test/data/abacus_relax/OUT.ABACUS/INPUT b/test/data/abacus_relax/OUT.ABACUS/INPUT new file mode 100644 index 0000000..121637d --- /dev/null +++ b/test/data/abacus_relax/OUT.ABACUS/INPUT @@ -0,0 +1,486 @@ +INPUT_PARAMETERS +#Parameters (1.System) +suffix ABACUS #the name of main output directory +ntype 1 #atom species number +calculation relax #test; scf; relax; nscf; get_wf; get_pchg +esolver_type ksdft #the energy solver: ksdft, sdft, ofdft, tddft, lj, dp, ks-lr, lr +symmetry 0 #the control of symmetry +symmetry_prec 1e-06 #accuracy for symmetry +symmetry_autoclose 1 #whether to close symmetry automatically when error occurs in symmetry analysis +cal_stress 0 #calculate the stress or not +cal_force 1 #if calculate the force at the end of the electronic iteration +kpar 1 #devide all processors into kpar groups and k points will be distributed among +bndpar 1 #devide all processors into bndpar groups and bands will be distributed among each group +latname none #the name of lattice name +ecutwfc 60 #energy cutoff for wave functions +ecutrho 240 #energy cutoff for charge density and potential +nx 0 #number of points along x axis for FFT grid +ny 0 #number of points along y axis for FFT grid +nz 0 #number of points along z axis for FFT grid +ndx 0 #number of points along x axis for FFT smooth grid +ndy 0 #number of points along y axis for FFT smooth grid +ndz 0 #number of points along z axis for FFT smooth grid +cell_factor 1.2 #used in the construction of the pseudopotential tables +erf_ecut 0 #the value of the constant energy cutoff +erf_height 0 #the height of the energy step for reciprocal vectors +erf_sigma 0.1 #the width of the energy step for reciprocal vectors +fft_mode 0 #mode of FFTW +init_wfc atomic #start wave functions are from 'atomic', 'atomic+random', 'random' or +psi_initializer 0 #whether to use psi_initializer +pw_seed 0 #random seed for initializing wave functions +init_chg atomic #start charge is from 'atomic' or file +dm_to_rho 0 #reads dmr in npz format and calculates electron density +chg_extrap first-order #atomic; first-order; second-order; dm:coefficients of SIA +init_vel 0 #read velocity from STRU or not +stru_file STRU #the filename of file containing atom positions +kpoint_file KPT #the name of file containing k points +pseudo_dir ./ #the directory containing pseudo files +orbital_dir ./ #the directory containing orbital files +read_file_dir OUT.ABACUS/ #directory of files for reading +restart_load 0 #restart from disk +wannier_card none #input card for wannier functions +mem_saver 0 #Only for nscf calculations. if set to 1, then a memory saving technique will be used for many k point calculations. +diago_proc 32 #the number of procs used to do diagonalization +nbspline -1 #the order of B-spline basis +kspacing 0 0 0 #unit in 1/bohr, should be > 0, default is 0 which means read KPT file +min_dist_coef 0.2 #factor related to the allowed minimum distance between two atoms +device cpu #the computing device for ABACUS +precision double #the computing precision for ABACUS + +#Parameters (2.Electronic structure) +ks_solver genelpa #cg; dav; lapack; genelpa; elpa; scalapack_gvx; cusolver +basis_type lcao #PW; LCAO in pw; LCAO +use_paw 0 #whether to use PAW in pw calculation +nbands 16 #number of bands +nelec 0 #input number of electrons +nelec_delta 0 #change in the number of total electrons +nupdown 0 #the difference number of electrons between spin-up and spin-down +dft_functional default #exchange correlation functional +xc_temperature 0 #temperature for finite temperature functionals +pseudo_rcut 15 #default #exchange correlation functional +pseudo_mesh 0 #0: use our own mesh to do radial renormalization; 1: use mesh as in QE +nspin 1 #1: single spin; 2: up and down spin; 4: noncollinear spin +pw_diag_nmax 50 #max iteration number for cg +pw_diag_thr 0.01 #threshold for eigenvalues is cg electron iterations +diago_smooth_ethr 0 #smooth ethr for iter methods +pw_diag_ndim 4 #dimension of workspace for Davidson diagonalization +diago_cg_prec 1 #diago_cg_prec +smearing_method gauss #type of smearing_method: gauss; fd; fixed; mp; mp2; mv +smearing_sigma 0.01 #energy range for smearing +mixing_type broyden #plain; pulay; broyden +mixing_beta 0.8 #mixing parameter: 0 means no new charge +mixing_ndim 8 #mixing dimension in pulay or broyden +mixing_restart 0 #threshold to restart mixing during SCF +mixing_gg0 1 #mixing parameter in kerker +mixing_beta_mag -10 #mixing parameter for magnetic density +mixing_gg0_mag 0 #mixing parameter in kerker +mixing_gg0_min 0.1 #the minimum kerker coefficient +mixing_angle -10 #angle mixing parameter for non-colinear calculations +mixing_tau 0 #whether to mix tau in mGGA calculation +mixing_dftu 0 #whether to mix locale in DFT+U calculation +mixing_dmr 0 #whether to mix real-space density matrix +gamma_only 1 #Only for localized orbitals set and gamma point. If set to 1, a fast algorithm is used +scf_nmax 20 #number of electron iterations +scf_thr 1e-07 #charge density error +scf_ene_thr -1 #total energy error threshold +scf_os_stop 0 #whether to stop scf when oscillation is detected +scf_os_thr -0.01 #charge density threshold for oscillation +scf_os_ndim 8 #number of old iterations used for oscillation detection +sc_os_ndim 5 #number of old iterations used for oscillation detection, for Spin-Constrained DFT +scf_thr_type 2 #type of the criterion of scf_thr, 1: reci drho for pw, 2: real drho for lcao +lspinorb 0 #consider the spin-orbit interaction +noncolin 0 #using non-collinear-spin +soc_lambda 1 #The fraction of averaged SOC pseudopotential is given by (1-soc_lambda) + +#Parameters (3.LCAO) +nb2d 0 #matrix 2d division +lmaxmax 2 #maximum of l channels used +lcao_ecut 60 #energy cutoff for LCAO +lcao_dk 0.01 #delta k for 1D integration in LCAO +lcao_dr 0.01 #delta r for 1D integration in LCAO +lcao_rmax 30 #max R for 1D two-center integration table +search_radius -1 #input search radius (Bohr) +search_pbc 1 #input periodic boundary condition +bx 0 #division of an element grid in FFT grid along x +by 0 #division of an element grid in FFT grid along y +bz 0 #division of an element grid in FFT grid along z +elpa_num_thread -1 #Number of threads need to use in elpa +num_stream 4 #the nstream in compute the LCAO with CUDA +bessel_nao_ecut 60.000000 #energy cutoff for spherical bessel functions(Ry) +bessel_nao_tolerence 1e-12 #tolerence for spherical bessel root +bessel_nao_rcut #radial cutoff for spherical bessel functions(a.u.) +bessel_nao_smooth 1 #spherical bessel smooth or not +bessel_nao_sigma 0.1 #spherical bessel smearing_sigma + +#Parameters (4.Relaxation) +relax_method cg #cg; bfgs; sd; cg; cg_bfgs; +relax_new 1 #whether to use the new relaxation method +relax 0 #allow relaxation along the specific direction +relax_scale_force 0.5 #controls the size of the first CG step if relax_new is true +relax_nmax 50 #number of ion iteration steps +relax_cg_thr 0.5 #threshold for switching from cg to bfgs, unit: eV/Angstrom +force_thr 3.88935e-05 #force threshold, unit: Ry/Bohr +force_thr_ev 0.001 #force threshold, unit: eV/Angstrom +force_thr_ev2 0 #force invalid threshold, unit: eV/Angstrom +stress_thr 0.5 #stress threshold +press1 0 #target pressure, unit: KBar +press2 0 #target pressure, unit: KBar +press3 0 #target pressure, unit: KBar +relax_bfgs_w1 0.01 #wolfe condition 1 for bfgs +relax_bfgs_w2 0.5 #wolfe condition 2 for bfgs +relax_bfgs_rmax 0.2 #maximal trust radius, unit: Bohr +relax_bfgs_rmin 1e-05 #minimal trust radius, unit: Bohr +relax_bfgs_init 0.5 #initial trust radius, unit: Bohr +fixed_axes None #which axes are fixed +fixed_ibrav 0 #whether to preseve lattice type during relaxation +fixed_atoms 0 #whether to preseve direct coordinates of atoms during relaxation + +#Parameters (5.Molecular dynamics) +md_type nvt #choose ensemble +md_thermostat nhc #choose thermostat +md_nstep 10 #md steps +md_dt 1 #time step +md_tchain 1 #number of Nose-Hoover chains +md_tfirst -1 #temperature first +md_tlast -1 #temperature last +md_dumpfreq 1 #The period to dump MD information +md_restartfreq 5 #The period to output MD restart information +md_seed -1 #random seed for MD +md_prec_level 0 #precision level for vc-md +ref_cell_factor 1 #construct a reference cell bigger than the initial cell +md_restart 0 #whether restart +lj_rule 2 #combination rules used to construct the parameter matrix for LJ potential +lj_eshift 0 #whether to use energy shift for LJ potential +lj_rcut #cutoff radius of LJ potential +lj_epsilon #the value of epsilon for LJ potential +lj_sigma #the value of sigma for LJ potential +pot_file graph.pb #the filename of potential files for CMD such as DP +dp_rescaling 1 #rescaling factor for dp potential +dp_fparam #the frame parameter for dp potential +dp_aparam #the atomic parameter for dp potential +msst_direction 2 #the direction of shock wave +msst_vel 0 #the velocity of shock wave +msst_vis 0 #artificial viscosity +msst_tscale 0.01 #reduction in initial temperature +msst_qmass 1 #mass of thermostat +md_tfreq 0 #oscillation frequency, used to determine qmass of NHC +md_damp 1 #damping parameter (time units) used to add force in Langevin method +md_nraise 1 #parameters used when md_type=nvt +cal_syns 0 #calculate asynchronous overlap matrix to output for Hefei-NAMD +dmax 0.01 #maximum displacement of all atoms in one step (bohr) +md_tolerance 100 #tolerance for velocity rescaling (K) +md_pmode iso #NPT ensemble mode: iso, aniso, tri +md_pcouple xyz #whether couple different components: xyz, xy, yz, xz, none +md_pchain 1 #num of thermostats coupled with barostat +md_pfirst -1 #initial target pressure +md_plast -1 #final target pressure +md_pfreq 0 #oscillation frequency, used to determine qmass of thermostats coupled with barostat +dump_force 1 #output atomic forces into the file MD_dump or not +dump_vel 1 #output atomic velocities into the file MD_dump or not +dump_virial 1 #output lattice virial into the file MD_dump or not + +#Parameters (6.orbital free density functional theory) +of_kinetic wt #kinetic energy functional, such as tf, vw, wt +of_method tn #optimization method used in OFDFT, including cg1, cg2, tn (default) +of_conv energy #the convergence criterion, potential, energy (default), or both +of_tole 1e-06 #tolerance of the energy change (in Ry) for determining the convergence, default=2e-6 Ry +of_tolp 1e-05 #tolerance of potential for determining the convergence, default=1e-5 in a.u. +of_tf_weight 1 #weight of TF KEDF +of_vw_weight 1 #weight of vW KEDF +of_wt_alpha 0.833333 #parameter alpha of WT KEDF +of_wt_beta 0.833333 #parameter beta of WT KEDF +of_wt_rho0 0 #the average density of system, used in WT KEDF, in Bohr^-3 +of_hold_rho0 0 #If set to 1, the rho0 will be fixed even if the volume of system has changed, it will be set to 1 automaticly if of_wt_rho0 is not zero +of_lkt_a 1.3 #parameter a of LKT KEDF +of_full_pw 1 #If set to 1, ecut will be ignored when collect planewaves, so that all planewaves will be used +of_full_pw_dim 0 #If of_full_pw = true, dimention of FFT is testricted to be (0) either odd or even; (1) odd only; (2) even only +of_read_kernel 0 #If set to 1, the kernel of WT KEDF will be filled from file of_kernel_file, not from formula. Only usable for WT KEDF +of_kernel_file WTkernel.txt #The name of WT kernel file. + +#Parameters (7.Stochastic DFT) +method_sto 2 #1: slow and save memory, 2: fast and waste memory +npart_sto 1 #Reduce memory when calculating Stochastic DOS +nbands_sto 256 #number of stochstic orbitals +nche_sto 100 #Chebyshev expansion orders +emin_sto 0 #trial energy to guess the lower bound of eigen energies of the Hamitonian operator +emax_sto 0 #trial energy to guess the upper bound of eigen energies of the Hamitonian operator +seed_sto 0 #the random seed to generate stochastic orbitals +initsto_ecut 0 #maximum ecut to init stochastic bands +initsto_freq 0 #frequency to generate new stochastic orbitals when running md + +#Parameters (8.DeepKS) +deepks_out_labels 0 #>0 compute descriptor for deepks +deepks_scf 0 #>0 add V_delta to Hamiltonian +deepks_equiv 0 #whether to use equivariant version of DeePKS +deepks_bandgap 0 #>0 for bandgap label +deepks_v_delta 0 #>0 for v_delta label. when output, 1 for v_delta_precalc, 2 for phialpha and grad_evdm ( can save memory ) +deepks_out_unittest 0 #if set 1, prints intermediate quantities that shall be used for making unit test +deepks_model None #file dir of traced pytorch model: 'model.ptg +bessel_descriptor_lmax 2 #lmax used in generating spherical bessel functions +bessel_descriptor_ecut 60.000000 #energy cutoff for spherical bessel functions(Ry) +bessel_descriptor_tolerence 1e-12 #tolerence for spherical bessel root +bessel_descriptor_rcut 6 #radial cutoff for spherical bessel functions(a.u.) +bessel_descriptor_smooth 1 #spherical bessel smooth or not +bessel_descriptor_sigma 0.1 #sphereical bessel smearing_sigma + +#Parameters (9.rt-tddft) +td_force_dt 0.02 #time of force change +td_vext 0 #add extern potential or not +td_vext_dire 1 #extern potential direction +init_vecpot_file 0 #init vector potential through file or not +td_print_eij -1 #print eij or not +td_edm 0 #the method to calculate the energy density matrix +td_propagator 0 #method of propagator +td_stype 0 #type of electric field in space domain +td_ttype 0 #type of electric field in time domain +td_tstart 1 # number of steps where electric field starts +td_tend 1000 #number of steps where electric field ends +td_lcut1 0.05 #cut1 of interval in length gauge +td_lcut2 0.95 #cut2 of interval in length gauge +td_gauss_freq 22.13 #frequency (freq) of Gauss type electric field +td_gauss_phase 0.0 #phase of Gauss type electric field +td_gauss_sigma 30.0 #sigma of Gauss type electric field +td_gauss_t0 100.0 #step number of time center (t0) of Gauss type electric field +td_gauss_amp 0.25 #amplitude of Gauss type electric field +td_trape_freq 1.60 #frequency of Trapezoid type electric field +td_trape_phase 0.0 #phase of Trapezoid type electric field +td_trape_t1 1875.0 #t1 of Trapezoid type electric field +td_trape_t2 5625.0 #t2 of Trapezoid type electric field +td_trape_t3 7500.0 #t3 of Trapezoid type electric field +td_trape_amp 2.74 #amplitude of Trapezoid type electric field +td_trigo_freq1 1.164656 #frequency 1 of Trigonometric type electric field +td_trigo_freq2 0.029116 #frequency 2 of Trigonometric type electric field +td_trigo_phase1 0.0 #phase 1 of Trigonometric type electric field +td_trigo_phase2 0.0 #phase 2 of Trigonometric type electric field +td_trigo_amp 2.74 #amplitude of Trigonometric type electric field +td_heavi_t0 100.0 #t0 of Heaviside type electric field +td_heavi_amp 1.0 #amplitude of Heaviside type electric field +ocp 0 #change occupation or not +ocp_set #set occupation + +#Parameters (10.lr-tddft) +lr_nstates 1 #the number of 2-particle states to be solved +nocc 16 #the number of occupied orbitals to form the 2-particle basis ( <= nelec/2) +nvirt 1 #the number of virtual orbitals to form the 2-particle basis (nocc + nvirt <= nbands) +xc_kernel LDA #exchange correlation (XC) kernel for LR-TDDFT +lr_init_xc_kernel default #The method to initalize the xc kernel +lr_solver dav #the eigensolver for LR-TDDFT +lr_thr 0.01 #convergence threshold of the LR-TDDFT eigensolver +out_wfc_lr 0 #whether to output the eigenvectors (excitation amplitudes) in the particle-hole basis +lr_unrestricted 0 #Whether to use unrestricted construction for LR-TDDFT +abs_wavelen_range 0 0 #the range of wavelength(nm) to output the absorption spectrum +abs_gauge length #whether to use length or velocity gauge to calculate the absorption spectrum in LR-TDDFT +abs_broadening 0.01 #the broadening (eta) for LR-TDDFT absorption spectrum + +#Parameters (11.Output) +out_stru 0 #output the structure files after each ion step +out_freq_elec 0 #the frequency ( >= 0) of electronic iter to output charge density and wavefunction. 0: output only when converged +out_freq_ion 0 #the frequency ( >= 0 ) of ionic step to output charge density and wavefunction. 0: output only when ion steps are finished +out_chg 0 3 #> 0 output charge density for selected electron steps, second parameter controls the precision, default is 3. +out_pot 0 #output realspace potential +out_wfc_pw 0 #output wave functions +out_wfc_r 0 #output wave functions in realspace +printe 20 #Print out energy for each band for every printe steps +out_band 0 8 #output energy and band structure (with precision 8) +out_dos 0 #output energy and dos +out_mul 0 #mulliken charge or not +out_proj_band 0 #output projected band structure +out_level ie #ie(for electrons); i(for ions); +out_dm 0 #>0 output density matrix +out_dm1 0 #>0 output density matrix (multi-k points) +out_bandgap 0 #if true, print out bandgap +out_mat_hs 0 8 #output H and S matrix (with precision 8) +out_mat_tk 0 8 #output T(k) +out_mat_hs2 0 #output H(R) and S(R) matrix +out_mat_dh 0 #output of derivative of H(R) matrix +out_mat_xc 0 #output exchange-correlation matrix in KS-orbital representation +out_eband_terms 0 #output the band energy terms separately +out_hr_npz 0 #output hr(I0,JR) submatrices in npz format +out_dm_npz 0 #output dmr(I0,JR) submatrices in npz format +out_interval 1 #interval for printing H(R) and S(R) matrix during MD +out_app_flag 1 #whether output r(R), H(R), S(R), T(R), and dH(R) matrices in an append manner during MD +out_ndigits 8 #the length of decimal part of output data +out_mat_t 0 #output T(R) matrix +out_element_info 0 #output (projected) wavefunction of each element +out_mat_r 0 #output r(R) matrix +out_wfc_lcao 0 #ouput LCAO wave functions, 0, no output 1: text, 2: binary +out_dipole 0 #output dipole or not +out_efield 0 #output dipole or not +out_current 0 #output current or not +out_current_k 0 #output current for each k +out_vecpot 0 #output TDDFT vector potential or not +restart_save 0 #print to disk every step for restart +rpa 0 #true:generate output files used in rpa calculation; false:(default) +nbands_istate 5 #number of bands around Fermi level for get_wf and get_pchg calulation +bands_to_print #specify the bands to be calculated for the partial (band-decomposed) charge densities +out_pchg #specify the bands to be calculated for the partial (band-decomposed) charge densities +out_wfc_norm #specify the bands to be calculated for the norm of wavefunctions +out_wfc_re_im #specify the bands to be calculated for the real and imaginary parts of wavefunctions +if_separate_k 0 #specify whether to write the partial charge densities for all k-points to individual files or merge them +out_elf 0 3 #> 0 output electron localization function (ELF) for selected electron steps, second parameter controls the precision, default is 3. + +#Parameters (12.Postprocess) +dos_emin_ev -15 #minimal range for dos +dos_emax_ev 15 #maximal range for dos +dos_edelta_ev 0.01 #delta energy for dos +dos_scale 0.01 #scale dos range by +dos_sigma 0.07 #gauss b coefficeinet(default=0.07) +dos_nche 100 #orders of Chebyshev expansions for dos +cal_cond 0 #calculate electronic conductivities +cond_che_thr 1e-08 #control the error of Chebyshev expansions for conductivities +cond_dw 0.1 #frequency interval for conductivities +cond_wcut 10 #cutoff frequency (omega) for conductivities +cond_dt 0.02 #t interval to integrate Onsager coefficiencies +cond_dtbatch 0 #exp(iH*dt*cond_dtbatch) is expanded with Chebyshev expansion +cond_smear 1 #Smearing method for conductivities +cond_fwhm 0.4 #FWHM for conductivities +cond_nonlocal 1 #Nonlocal effects for conductivities +berry_phase 0 #calculate berry phase or not +gdir 3 #calculate the polarization in the direction of the lattice vector +towannier90 0 #use wannier90 code interface or not +nnkpfile seedname.nnkp #the wannier90 code nnkp file name +wannier_spin up #calculate spin in wannier90 code interface +wannier_method 1 #different implementation methods under Lcao basis set +out_wannier_mmn 1 #output .mmn file or not +out_wannier_amn 1 #output .amn file or not +out_wannier_unk 0 #output UNK. file or not +out_wannier_eig 1 #output .eig file or not +out_wannier_wvfn_formatted 1 #output UNK. file in text format or in binary format + +#Parameters (13.Model) +efield_flag 0 #add electric field +dip_cor_flag 0 #dipole correction +efield_dir 2 #the direction of the electric field or dipole correction +efield_pos_max -1 #position of the maximum of the saw-like potential along crystal axis efield_dir +efield_pos_dec -1 #zone in the unit cell where the saw-like potential decreases +efield_amp 0 #amplitude of the electric field +gate_flag 0 #compensating charge or not +zgate 0.5 #position of charged plate +block 0 #add a block potential or not +block_down 0.45 #low bound of the block +block_up 0.55 #high bound of the block +block_height 0.1 #height of the block +imp_sol 0 #calculate implicit solvation correction or not +eb_k 80 #the relative permittivity of the bulk solvent +tau 1.0798e-05 #the effective surface tension parameter +sigma_k 0.6 #the width of the diffuse cavity +nc_k 0.00037 #the cut-off charge density + +#Parameters (14.vdW Correction) +vdw_method none #the method of calculating vdw (none ; d2 ; d3_0 ; d3_bj +vdw_s6 default #scale parameter of d2/d3_0/d3_bj +vdw_s8 default #scale parameter of d3_0/d3_bj +vdw_a1 default #damping parameter of d3_0/d3_bj +vdw_a2 default #damping parameter of d3_bj +vdw_d 20 #damping parameter of d2 +vdw_abc 0 #third-order term? +vdw_c6_file default #filename of C6 +vdw_c6_unit Jnm6/mol #unit of C6, Jnm6/mol or eVA6 +vdw_r0_file default #filename of R0 +vdw_r0_unit A #unit of R0, A or Bohr +vdw_cutoff_type radius #expression model of periodic structure, radius or period +vdw_cutoff_radius 0 #radius cutoff for periodic structure +vdw_radius_unit Bohr #unit of radius cutoff for periodic structure +vdw_cn_thr 40 #radius cutoff for cn +vdw_cn_thr_unit Bohr #unit of cn_thr, Bohr or Angstrom +vdw_cutoff_period 3 3 3 #periods of periodic structure + +#Parameters (15.exx) +exx_hybrid_alpha 0 #fraction of Fock exchange in hybrid functionals +exx_hse_omega 0.11 #range-separation parameter in HSE functional +exx_separate_loop 1 #if 1, a two-step method is employed, else it will start with a GGA-Loop, and then Hybrid-Loop +exx_hybrid_step 100 #the maximal electronic iteration number in the evaluation of Fock exchange +exx_mixing_beta 1 #mixing_beta for outer-loop when exx_separate_loop=1 +exx_lambda 0.3 #used to compensate for divergence points at G=0 in the evaluation of Fock exchange using lcao_in_pw method +exx_real_number 1 #exx calculated in real or complex +exx_pca_threshold 0.0001 #threshold to screen on-site ABFs in exx +exx_c_threshold 0.0001 #threshold to screen C matrix in exx +exx_v_threshold 0.1 #threshold to screen C matrix in exx +exx_dm_threshold 0.0001 #threshold to screen density matrix in exx +exx_schwarz_threshold 0 #threshold to screen exx using Cauchy-Schwartz inequality +exx_cauchy_threshold 1e-07 #threshold to screen exx using Cauchy-Schwartz inequality +exx_c_grad_threshold 0.0001 #threshold to screen nabla C matrix in exx +exx_v_grad_threshold 0.1 #threshold to screen nabla V matrix in exx +exx_c_grad_r_threshold 0.0001 #threshold to screen nabla C matrix in exx +exx_v_grad_r_threshold 0.1 #threshold to screen nabla V matrix in exx +exx_cauchy_force_threshold 1e-07 #threshold to screen exx force using Cauchy-Schwartz inequality +exx_cauchy_stress_threshold 1e-07 #threshold to screen exx stress using Cauchy-Schwartz inequality +exx_ccp_rmesh_times 1 #how many times larger the radial mesh required for calculating Columb potential is to that of atomic orbitals +exx_distribute_type htime #exx_distribute_type +exx_opt_orb_lmax 0 #the maximum l of the spherical Bessel functions for opt ABFs +exx_opt_orb_ecut 0 #the cut-off of plane wave expansion for opt ABFs +exx_opt_orb_tolerence 0 #the threshold when solving for the zeros of spherical Bessel functions for opt ABFs +exx_symmetry_realspace 0 #whether to reduce real-space sector in Hexx calculation +rpa_ccp_rmesh_times 10 #how many times larger the radial mesh required for calculating Columb potential is to that of atomic orbitals +out_ri_cv 0 #Whether to output the coefficient tensor C and ABFs-representation Coulomb matrix V + +#Parameters (16.dft+u) +dft_plus_u 0 #DFT+U correction method +dft_plus_dmft 0 #true:DFT+DMFT; false: standard DFT calcullation(default) +yukawa_lambda -1 #default:0.0 +yukawa_potential 0 #default: false +uramping -1 #increasing U values during SCF +omc 0 #the mode of occupation matrix control +onsite_radius 0 #radius of the sphere for onsite projection (Bohr) +hubbard_u 0 #Hubbard Coulomb interaction parameter U(ev) +orbital_corr -1 #which correlated orbitals need corrected ; d:2 ,f:3, do not need correction:-1 + +#Parameters (17.non-collinear spin-constrained DFT) +sc_mag_switch 0 #switch to control spin-constrained DFT +decay_grad_switch 0 #switch to control gradient break condition +sc_thr 1e-06 #Convergence criterion of spin-constrained iteration (RMS) in uB +nsc 100 #Maximal number of spin-constrained iteration +nsc_min 2 #Minimum number of spin-constrained iteration +sc_scf_nmin 2 #Minimum number of outer scf loop before initializing lambda loop +alpha_trial 0.01 #Initial trial step size for lambda in eV/uB^2 +sccut 3 #Maximal step size for lambda in eV/uB +sc_drop_thr 0.001 #Convergence criterion ratio of lambda iteration in Spin-constrained DFT +sc_scf_thr 0.001 #Density error threshold for inner loop of spin-constrained SCF + +#Parameters (18.Quasiatomic Orbital analysis) +qo_switch 0 #switch to control quasiatomic orbital analysis +qo_basis szv #type of QO basis function: hydrogen: hydrogen-like basis, pswfc: read basis from pseudopotential +qo_thr 1e-06 #accuracy for evaluating cutoff radius of QO basis function +qo_strategy all #strategy to generate generate radial orbitals +qo_screening_coeff 0.1 #rescale the shape of radial orbitals + +#Parameters (19.PEXSI) +pexsi_npole 40 #Number of poles in expansion +pexsi_inertia 1 #Whether inertia counting is used at the very beginning of PEXSI process +pexsi_nmax 80 #Maximum number of PEXSI iterations after each inertia counting procedure +pexsi_comm 1 #Whether to construct PSelInv communication pattern +pexsi_storage 1 #Storage space used by the Selected Inversion algorithm for symmetric matrices +pexsi_ordering 0 #Ordering strategy for factorization and selected inversion +pexsi_row_ordering 1 #Row permutation strategy for factorization and selected inversion, 0: NoRowPerm, 1: LargeDiag +pexsi_nproc 1 #Number of processors for parmetis +pexsi_symm 1 #Matrix symmetry +pexsi_trans 0 #Whether to transpose +pexsi_method 1 #pole expansion method, 1: Cauchy Contour Integral, 2: Moussa optimized method +pexsi_nproc_pole 1 #Number of processes used by each pole +pexsi_temp 0.015 #Temperature, in the same unit as H +pexsi_gap 0 #Spectral gap +pexsi_delta_e 20 #An upper bound for the spectral radius of S^{-1} H +pexsi_mu_lower -10 #Initial guess of lower bound for mu +pexsi_mu_upper 10 #Initial guess of upper bound for mu +pexsi_mu 0 #Initial guess for mu (for the solver) +pexsi_mu_thr 0.05 #Stopping criterion in terms of the chemical potential for the inertia counting procedure +pexsi_mu_expand 0.3 #If the chemical potential is not in the initial interval, the interval is expanded by muInertiaExpansion +pexsi_mu_guard 0.2 #Safe guard criterion in terms of the chemical potential to reinvoke the inertia counting procedure +pexsi_elec_thr 0.001 #Stopping criterion of the PEXSI iteration in terms of the number of electrons compared to numElectronExact +pexsi_zero_thr 1e-10 #if the absolute value of matrix element is less than ZERO_Limit, it will be considered as 0 + +#Parameters (20.Test) +out_alllog 0 #output information for each processor, when parallel +nurse 0 #for coders +t_in_h 1 #calculate the kinetic energy or not +vl_in_h 1 #calculate the local potential or not +vnl_in_h 1 #calculate the nonlocal potential or not +vh_in_h 1 #calculate the hartree potential or not +vion_in_h 1 #calculate the local ionic potential or not +test_force 0 #test the force +test_stress 0 #test the stress +test_skip_ewald 0 #whether to skip ewald +ri_hartree_benchmark none #whether to use the RI approximation for the Hartree term in LR-TDDFT for benchmark (with FHI-aims/ABACUS read-in style) +aims_nbasis #the number of basis functions for each atom type used in FHI-aims (for benchmark) +rdmft 0 #whether to perform rdmft calculation, default is false +rdmft_power_alpha 0.656 #the alpha parameter of power-functional, g(occ_number) = occ_number^alpha used in exx-type functionals such as muller and power diff --git a/test/data/abacus_relax/OUT.ABACUS/STRU.cif b/test/data/abacus_relax/OUT.ABACUS/STRU.cif new file mode 100644 index 0000000..b2dea52 --- /dev/null +++ b/test/data/abacus_relax/OUT.ABACUS/STRU.cif @@ -0,0 +1,29 @@ +# Generated by ABACUS ModuleIO::CifParser +data_? +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 7.93765816 +_cell_length_b 7.93765816 +_cell_length_c 7.93765816 +_cell_angle_alpha 90.00000000 +_cell_angle_beta 90.00000000 +_cell_angle_gamma 90.00000000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural Si +_chemical_formula_sum Si2 +_cell_volume 500.12340056 +_cell_formula_units_Z 1 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + Si Si0 1 0.00000000 0.00000000 0.00000000 1.0 + Si Si1 1 0.28000000 0.00000000 0.00000000 1.0 + diff --git a/test/data/abacus_relax/OUT.ABACUS/STRU_ION_D b/test/data/abacus_relax/OUT.ABACUS/STRU_ION_D new file mode 100644 index 0000000..c3efa5a --- /dev/null +++ b/test/data/abacus_relax/OUT.ABACUS/STRU_ION_D @@ -0,0 +1,22 @@ +ATOMIC_SPECIES +Si 1.0000 Si_ONCV_PBE-1.0.upf upf201 + +NUMERICAL_ORBITAL +Si_gga_8au_60Ry_2s2p1d.orb + +LATTICE_CONSTANT +15.0000000000 + +LATTICE_VECTORS + 1.0000000000 0.0000000000 0.0000000000 + 0.0000000000 1.0000000000 0.0000000000 + 0.0000000000 0.0000000000 1.0000000000 + +ATOMIC_POSITIONS +Direct + +Si #label +0.0000 #magnetism +2 #number of atoms + 0.0000000000 0.0000000000 0.0000000000 m 0 0 0 + 0.2851413851 0.0000000000 0.0000000000 m 1 0 0 diff --git a/test/data/abacus_relax/OUT.ABACUS/running_relax.log b/test/data/abacus_relax/OUT.ABACUS/running_relax.log new file mode 100644 index 0000000..998bd14 --- /dev/null +++ b/test/data/abacus_relax/OUT.ABACUS/running_relax.log @@ -0,0 +1,1672 @@ + + ABACUS v3.9.0 + + Atomic-orbital Based Ab-initio Computation at UStc + + Website: http://abacus.ustc.edu.cn/ + Documentation: https://abacus.deepmodeling.com/ + Repository: https://github.com/abacusmodeling/abacus-develop + https://github.com/deepmodeling/abacus-develop + Commit: 68735ed (Fri Dec 27 15:05:38 2024 +0800) + + Start Time is Mon Nov 3 10:10:28 2025 + + ------------------------------------------------------------------------------------ + + READING GENERAL INFORMATION + global_out_dir = OUT.ABACUS/ + global_in_card = INPUT + pseudo_dir = ./ + orbital_dir = ./ + DRANK = 1 + DSIZE = 32 + DCOLOR = 1 + GRANK = 1 + GSIZE = 1 + + + + + >>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>> + | | + | Reading atom information in unitcell: | + | From the input file and the structure file we know the number of | + | different elments in this unitcell, then we list the detail | + | information for each element, especially the zeta and polar atomic | + | orbital number for each element. The total atom number is counted. | + | We calculate the nearest atom distance for each atom and show the | + | Cartesian and Direct coordinates for each atom. We list the file | + | address for atomic orbitals. The volume and the lattice vectors | + | in real and reciprocal space is also shown. | + | | + <<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< + + + + + READING UNITCELL INFORMATION + ntype = 1 + lattice constant (Bohr) = 15 + lattice constant (Angstrom) = 7.93766 + + READING ATOM TYPE 1 + atom label = Si + L=0, number of zeta = 2 + L=1, number of zeta = 2 + L=2, number of zeta = 1 + number of atom for this type = 2 + + TOTAL ATOM NUMBER = 2 +CARTESIAN COORDINATES ( UNIT = 15.000000000000 Bohr ). + atom x y z mag vx vy vz +tauc_Si1 0.0000000000 0.0000000000 0.0000000000 0.0000 0.0000000000 0.0000000000 0.0000000000 +tauc_Si2 0.2800000000 0.0000000000 0.0000000000 0.0000 0.0000000000 0.0000000000 0.0000000000 + + + + Volume (Bohr^3) = 3375 + Volume (A^3) = 500.123 + + Lattice vectors: (Cartesian coordinate: in unit of a_0) + +1 +0 +0 + +0 +1 +0 + +0 +0 +1 + Reciprocal vectors: (Cartesian coordinate: in unit of 2 pi/a_0) + +1 -0 +0 + -0 +1 -0 + +0 -0 +1 + The esolver type has been set to : ksdft_lcao + + RUNNING WITH DEVICE : CPU / Intel(R) Xeon(R) Platinum 8457C + + + + + >>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>> + | | + | Reading pseudopotentials files: | + | The pseudopotential file is in UPF format. The 'NC' indicates that | + | the type of pseudopotential is 'norm conserving'. Functional of | + | exchange and correlation is decided by 4 given parameters in UPF | + | file. We also read in the 'core correction' if there exists. | + | Also we can read the valence electrons number and the maximal | + | angular momentum used in this pseudopotential. We also read in the | + | trail wave function, trail atomic density and local-pseudopotential| + | on logrithmic grid. The non-local pseudopotential projector is also| + | read in if there is any. | + | | + <<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< + + + + + PAO radial cut off (Bohr) = 15 + + Read in pseudopotential file is Si_ONCV_PBE-1.0.upf + pseudopotential type = NC + exchange-correlation functional = PBE + nonlocal core correction = 0 + valence electrons = 4 + lmax = 1 + number of zeta = 0 + number of projectors = 4 + L of projector = 0 + L of projector = 0 + L of projector = 1 + L of projector = 1 + initial pseudo atomic orbital number = 0 + + SETUP THE ELECTRONS NUMBER + electron number of element Si = 4 + total electron number of element Si = 8 + AUTOSET number of electrons: = 8 + occupied bands = 4 + NLOCAL = 26 + NBANDS = 16 + NBANDS = 16 + NLOCAL = 26 + + + + + >>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>> + | | + | Setup plane waves of charge/potential: | + | Use the energy cutoff and the lattice vectors to generate the | + | dimensions of FFT grid. The number of FFT grid on each processor | + | is 'nrxx'. The number of plane wave basis in reciprocal space is | + | different for charege/potential and wave functions. We also set | + | the 'sticks' for the parallel of FFT. The number of plane waves | + | is 'npw' in each processor. | + <<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< + + + + + + SETUP THE PLANE WAVE BASIS + energy cutoff for charge/potential (unit:Ry) = 240 + fft grid for charge/potential = [ 75, 75, 75 ] + fft grid division = [ 3, 3, 3 ] + big fft grid for charge/potential = [ 25, 25, 25 ] + nbxx = 625 + nrxx = 16875 + + SETUP PLANE WAVES FOR CHARGE/POTENTIAL + number of plane waves = 211657 + number of sticks = 4281 + + PARALLEL PW FOR CHARGE/POTENTIAL + PROC COLUMNS(POT) PW + 1 134 6616 + 2 134 6616 + 3 134 6616 + 4 134 6616 + 5 134 6616 + 6 134 6616 + 7 134 6616 + 8 134 6616 + 9 134 6616 + 10 134 6616 + 11 134 6616 + 12 134 6616 + 13 134 6616 + 14 134 6616 + 15 133 6611 + 16 133 6611 + 17 133 6611 + 18 133 6611 + 19 133 6611 + 20 133 6611 + 21 134 6616 + 22 134 6614 + 23 134 6614 + 24 134 6614 + 25 134 6614 + 26 134 6614 + 27 133 6611 + 28 134 6614 + 29 134 6614 + 30 134 6614 + 31 134 6614 + 32 134 6614 + --------------- sum ------------------- + 32 4281 211657 + number of |g| = 998 + max |g| = 1366 + min |g| = 18 + +----------- Double Check Mixing Parameters Begin ------------ +mixing_type: broyden +mixing_beta: 0.8 +mixing_gg0: 1 +mixing_gg0_min: 0.1 +mixing_ndim: 8 +----------- Double Check Mixing Parameters End ------------ + DONE : SETUP UNITCELL Time : 0.137969 (SEC) + + + + + + >>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>> + | | + | Setup K-points | + | We setup the k-points according to input parameters. | + | The reduced k-points are set according to symmetry operations. | + | We treat the spin as another set of k-points. | + | | + <<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< + + + + + + SETUP K-POINTS + nspin = 1 + Input type of k points = Monkhorst-Pack(Gamma) + nkstot = 1 + nkstot_ibz = 1 +K-POINTS REDUCTION ACCORDING TO SYMMETRY + IBZ DIRECT_X DIRECT_Y DIRECT_Z WEIGHT ibz2bz + 1 0.00000000 0.00000000 0.00000000 1.0000 0 + + nkstot now = 1 +K-POINTS DIRECT COORDINATES + KPOINTS DIRECT_X DIRECT_Y DIRECT_Z WEIGHT + 1 0.00000000 0.00000000 0.00000000 1.0000 + + + k-point number in this process = 1 + minimum distributed K point number = 1 + +K-POINTS CARTESIAN COORDINATES + KPOINTS CARTESIAN_X CARTESIAN_Y CARTESIAN_Z WEIGHT + 1 0.00000000 0.00000000 0.00000000 2.0000 + + +K-POINTS DIRECT COORDINATES + KPOINTS DIRECT_X DIRECT_Y DIRECT_Z WEIGHT + 1 0.00000000 0.00000000 0.00000000 2.0000 + + DONE : INIT K-POINTS Time : 0.154706 (SEC) + + + + + + >>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>> + | | + | Setup plane waves of wave functions: | + | Use the energy cutoff and the lattice vectors to generate the | + | dimensions of FFT grid. The number of FFT grid on each processor | + | is 'nrxx'. The number of plane wave basis in reciprocal space is | + | different for charege/potential and wave functions. We also set | + | the 'sticks' for the parallel of FFT. The number of plane wave of | + | each k-point is 'npwk[ik]' in each processor | + <<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< + + + + + + SETUP PLANE WAVES FOR WAVE FUNCTIONS + energy cutoff for wavefunc (unit:Ry) = 60 + fft grid for wave functions = [ 75, 75, 75 ] + number of plane waves = 26529 + number of sticks = 1085 + + PARALLEL PW FOR WAVE FUNCTIONS + PROC COLUMNS(POT) PW + 1 33 829 + 2 33 829 + 3 33 829 + 4 34 830 + 5 34 830 + 6 34 830 + 7 34 830 + 8 34 830 + 9 34 830 + 10 34 830 + 11 34 830 + 12 34 828 + 13 34 828 + 14 34 828 + 15 34 828 + 16 34 828 + 17 34 828 + 18 34 828 + 19 34 828 + 20 34 828 + 21 34 828 + 22 34 830 + 23 34 830 + 24 34 830 + 25 34 828 + 26 34 828 + 27 34 828 + 28 34 828 + 29 34 830 + 30 34 830 + 31 34 830 + 32 34 830 + --------------- sum ------------------- + 32 1085 26529 + DONE : INIT PLANEWAVE Time : 0.164214 (SEC) + + SET NONLOCAL PSEUDOPOTENTIAL PROJECTORS + max number of nonlocal projetors among all species is 4 + DONE : LOCAL POTENTIAL Time : 0.353004 (SEC) + + + ------------------------------------------- + STEP OF RELAXATION : 1 + ------------------------------------------- + + + + + >>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>> + | | + | Search adjacent atoms: | + | Set the adjacent atoms for each atom and set the periodic boundary | + | condition for the atoms on real space FFT grid. For k-dependent | + | algorithm, we also need to set the sparse H and S matrix element | + | for each atom. | + | | + <<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< + + + + + + SETUP SEARCHING RADIUS FOR PROGRAM TO SEARCH ADJACENT ATOMS + longest orb rcut (Bohr) = 8 + longest nonlocal projector rcut (Bohr) = 3.64 + search radius (Bohr) = 16 + searching radius is (Bohr)) = 16 + searching radius unit is (Bohr)) = 15 + PeriodicBoundary = 1 + Radius(unit:lat0) = 1.07 + glayer = [ 3, 3, 3 ] + glayer_minus = [ 2, 2, 2 ] + +Find the coordinate range of the input atom(unit:lat0). + min_tau = [ -2, -2, -2 ] + max_tau = [ 2.28, 2, 2 ] + BoxNumber = [ 5, 5, 5 ] + + SETUP EXTENDED REAL SPACE GRID FOR GRID INTEGRATION + real space grid = [ 75, 75, 75 ] + big cell numbers in grid = [ 25, 25, 25 ] + meshcell numbers in big cell = [ 3, 3, 3 ] + extended fft grid = [ 14, 14, 14 ] + dimension of extened grid = [ 54, 54, 54 ] + UnitCellTotal = 27 + Atom number in sub-FFT-grid = 2 + Local orbitals number in sub-FFT-grid = 26 + init_chg = atomic + DONE : INIT SCF Time : 0.440723 (SEC) + + + LCAO ALGORITHM --------------- ION= 1 ELEC= 1-------------------------------- + +K-S equation was solved by genelpa2 + +eigenvalues were copied to ekb + + Density error is 0.167641878634 +---------------------------------------------------------- + Energy Rydberg eV +---------------------------------------------------------- + E_KohnSham -15.2832462294 -207.9392326566 + E_Harris -14.7993884038 -201.3560092071 + E_Fermi -0.3356541926 -4.5668095767 +---------------------------------------------------------- + + + LCAO ALGORITHM --------------- ION= 1 ELEC= 2-------------------------------- + +K-S equation was solved by genelpa2 + +eigenvalues were copied to ekb + + Density error is 0.0881742431062 +---------------------------------------------------------- + Energy Rydberg eV +---------------------------------------------------------- + E_KohnSham -15.2881411377 -208.0058313006 + E_Harris -15.2268933213 -207.1725120075 + E_Fermi -0.3026624095 -4.1179333400 +---------------------------------------------------------- + + + LCAO ALGORITHM --------------- ION= 1 ELEC= 3-------------------------------- + +K-S equation was solved by genelpa2 + +eigenvalues were copied to ekb + + Density error is 0.0743629703567 +---------------------------------------------------------- + Energy Rydberg eV +---------------------------------------------------------- + E_KohnSham -15.2910849090 -208.0458833638 + E_Harris -15.2645278138 -207.6845555469 + E_Fermi -0.3011903489 -4.0979049274 +---------------------------------------------------------- + + + LCAO ALGORITHM --------------- ION= 1 ELEC= 4-------------------------------- + +K-S equation was solved by genelpa2 + +eigenvalues were copied to ekb + + Density error is 0.0118142447602 +---------------------------------------------------------- + Energy Rydberg eV +---------------------------------------------------------- + E_KohnSham -15.2920123880 -208.0585023635 + E_Harris -15.2640809136 -207.6784751586 + E_Fermi -0.3001625472 -4.0839209687 +---------------------------------------------------------- + + + LCAO ALGORITHM --------------- ION= 1 ELEC= 5-------------------------------- + +K-S equation was solved by genelpa2 + +eigenvalues were copied to ekb + + Density error is 0.0103189739598 +---------------------------------------------------------- + Energy Rydberg eV +---------------------------------------------------------- + E_KohnSham -15.2920715312 -208.0593070473 + E_Harris -15.2788146010 -207.8789372595 + E_Fermi -0.2983677902 -4.0595020468 +---------------------------------------------------------- + + + LCAO ALGORITHM --------------- ION= 1 ELEC= 6-------------------------------- + +K-S equation was solved by genelpa2 + +eigenvalues were copied to ekb + + Density error is 0.00298955671831 +---------------------------------------------------------- + Energy Rydberg eV +---------------------------------------------------------- + E_KohnSham -15.2921224326 -208.0599995975 + E_Harris -15.2854153956 -207.9687456773 + E_Fermi -0.2977463391 -4.0510467708 +---------------------------------------------------------- + + + LCAO ALGORITHM --------------- ION= 1 ELEC= 7-------------------------------- + +K-S equation was solved by genelpa2 + +eigenvalues were copied to ekb + + Density error is 0.00155415121872 +---------------------------------------------------------- + Energy Rydberg eV +---------------------------------------------------------- + E_KohnSham -15.2921387391 -208.0602214582 + E_Harris -15.2903467235 -208.0358398351 + E_Fermi -0.2971788740 -4.0433260122 +---------------------------------------------------------- + + + LCAO ALGORITHM --------------- ION= 1 ELEC= 8-------------------------------- + +K-S equation was solved by genelpa2 + +eigenvalues were copied to ekb + + Density error is 0.000300697428591 +---------------------------------------------------------- + Energy Rydberg eV +---------------------------------------------------------- + E_KohnSham -15.2921446732 -208.0603021952 + E_Harris -15.2913860137 -208.0499801037 + E_Fermi -0.2970667155 -4.0418000169 +---------------------------------------------------------- + + + LCAO ALGORITHM --------------- ION= 1 ELEC= 9-------------------------------- + +K-S equation was solved by genelpa2 + +eigenvalues were copied to ekb + + Density error is 6.93130842697e-05 +---------------------------------------------------------- + Energy Rydberg eV +---------------------------------------------------------- + E_KohnSham -15.2921457995 -208.0603175198 + E_Harris -15.2920291161 -208.0587299607 + E_Fermi -0.2969962142 -4.0408407971 +---------------------------------------------------------- + + + LCAO ALGORITHM --------------- ION= 1 ELEC= 10-------------------------------- + +K-S equation was solved by genelpa2 + +eigenvalues were copied to ekb + + Density error is 1.94272295931e-05 +---------------------------------------------------------- + Energy Rydberg eV +---------------------------------------------------------- + E_KohnSham -15.2921458023 -208.0603175581 + E_Harris -15.2921399827 -208.0602383777 + E_Fermi -0.2969832261 -4.0406640859 +---------------------------------------------------------- + + + LCAO ALGORITHM --------------- ION= 1 ELEC= 11-------------------------------- + +K-S equation was solved by genelpa2 + +eigenvalues were copied to ekb + + Density error is 7.16591447214e-06 +---------------------------------------------------------- + Energy Rydberg eV +---------------------------------------------------------- + E_KohnSham -15.2921458055 -208.0603176018 + E_Harris -15.2921405102 -208.0602455547 + E_Fermi -0.2969834365 -4.0406669480 +---------------------------------------------------------- + + + LCAO ALGORITHM --------------- ION= 1 ELEC= 12-------------------------------- + +K-S equation was solved by genelpa2 + +eigenvalues were copied to ekb + + Density error is 1.76093063118e-06 +---------------------------------------------------------- + Energy Rydberg eV +---------------------------------------------------------- + E_KohnSham -15.2921458083 -208.0603176395 + E_Harris -15.2921429082 -208.0602781815 + E_Fermi -0.2969831522 -4.0406630803 +---------------------------------------------------------- + + + LCAO ALGORITHM --------------- ION= 1 ELEC= 13-------------------------------- + +K-S equation was solved by genelpa2 + +eigenvalues were copied to ekb + + Density error is 5.91339269531e-07 +---------------------------------------------------------- + Energy Rydberg eV +---------------------------------------------------------- + E_KohnSham -15.2921458089 -208.0603176474 + E_Harris -15.2921451927 -208.0603092644 + E_Fermi -0.2969828864 -4.0406594636 +---------------------------------------------------------- + + + LCAO ALGORITHM --------------- ION= 1 ELEC= 14-------------------------------- + +K-S equation was solved by genelpa2 + +eigenvalues were copied to ekb + + Density error is 1.89906890648e-07 +---------------------------------------------------------- + Energy Rydberg eV +---------------------------------------------------------- + E_KohnSham -15.2921458089 -208.0603176485 + E_Harris -15.2921457686 -208.0603171000 + E_Fermi -0.2969828208 -4.0406585714 +---------------------------------------------------------- + + + LCAO ALGORITHM --------------- ION= 1 ELEC= 15-------------------------------- + +K-S equation was solved by genelpa2 + +eigenvalues were copied to ekb + + Density error is 1.03355323435e-08 +---------------------------------------------------------- + Energy Rydberg eV +---------------------------------------------------------- + E_KohnSham -15.2921458090 -208.0603176488 + E_KS(sigma->0) -15.2845939406 -207.9575692085 + E_Harris -15.2921458109 -208.0603176748 + E_band -4.0858182240 -55.5904088385 + E_one_elec -15.2605807630 -207.6308531659 + E_Hartree 8.3522612628 113.6383443587 + E_xc -4.2738792505 -58.1491103703 + E_Ewald -4.0948433216 -55.7132015906 + E_entropy(-TS) -0.0151037367 -0.2054968807 + E_descf 0.0000000000 0.0000000000 + E_exx 0.0000000000 0.0000000000 + E_Fermi -0.2969828166 -4.0406585141 +---------------------------------------------------------- + + + charge density convergence is achieved + final etot is -208.06031765 eV + EFERMI = -4.0406585141 eV + + STATE ENERGY(eV) AND OCCUPATIONS NSPIN == 1 + 1/1 kpoint (Cartesian) = 0.0000 0.0000 0.0000 (829 pws) + 1 -11.7430 2.00000 + 2 -7.88155 2.00000 + 3 -4.11185 1.54068 + 4 -4.06874 1.22966 + 5 -4.06874 1.22966 + 6 -1.10793 0.00000 + 7 -1.10793 0.00000 + 8 3.30923 0.00000 + 9 4.73312 0.00000 + 10 5.62847 0.00000 + 11 6.66342 0.00000 + 12 6.66342 0.00000 + 13 8.48121 0.00000 + 14 8.48794 0.00000 + 15 8.51480 0.00000 + 16 8.51480 0.00000 + + correction force for each atom along direction 1 is 4.17158e-10 + correction force for each atom along direction 2 is 6.24206e-16 + correction force for each atom along direction 3 is -2.46203e-15 +------------------------------------------------------------------------------------------ + TOTAL-FORCE (eV/Angstrom) +------------------------------------------------------------------------------------------ + Si1 -0.3597109134 0.0000000000 0.0000000000 + Si2 0.3597109134 0.0000000000 0.0000000000 +------------------------------------------------------------------------------------------ + + + Largest gradient in force is 0.359711 eV/A. + Threshold is 0.00100000 eV/A. + + Relaxation is not converged yet! +CARTESIAN COORDINATES ( UNIT = 15.000000000000 Bohr ). + atom x y z mag vx vy vz +tauc_Si1 0.0000000000 0.0000000000 0.0000000000 0.0000 0.0000000000 0.0000000000 0.0000000000 +tauc_Si2 0.2822658513 0.0000000000 0.0000000000 0.0000 0.0000000000 0.0000000000 0.0000000000 + + + + ------------------------------------------- + STEP OF RELAXATION : 2 + ------------------------------------------- + NEW-OLD atomic charge density approx. for the potential ! + + + + + >>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>> + | | + | Search adjacent atoms: | + | Set the adjacent atoms for each atom and set the periodic boundary | + | condition for the atoms on real space FFT grid. For k-dependent | + | algorithm, we also need to set the sparse H and S matrix element | + | for each atom. | + | | + <<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< + + + + + + SETUP SEARCHING RADIUS FOR PROGRAM TO SEARCH ADJACENT ATOMS + longest orb rcut (Bohr) = 8.00 + longest nonlocal projector rcut (Bohr) = 3.64 + search radius (Bohr) = 16.0 + searching radius is (Bohr)) = 16.0 + searching radius unit is (Bohr)) = 15.0 + PeriodicBoundary = 1 + Radius(unit:lat0) = 1.07 + glayer = [ 3, 3, 3 ] + glayer_minus = [ 2, 2, 2 ] + +Find the coordinate range of the input atom(unit:lat0). + min_tau = [ -2.00, -2.00, -2.00 ] + max_tau = [ 2.28, 2.00, 2.00 ] + BoxNumber = [ 5, 5, 5 ] + + SETUP EXTENDED REAL SPACE GRID FOR GRID INTEGRATION + real space grid = [ 75, 75, 75 ] + big cell numbers in grid = [ 25, 25, 25 ] + meshcell numbers in big cell = [ 3, 3, 3 ] + extended fft grid = [ 14, 14, 14 ] + dimension of extened grid = [ 54, 54, 54 ] + UnitCellTotal = 27 + Atom number in sub-FFT-grid = 2 + Local orbitals number in sub-FFT-grid = 26 + DONE : INIT SCF Time : 2.47607 (SEC) + + + LCAO ALGORITHM --------------- ION= 2 ELEC= 1-------------------------------- + +K-S equation was solved by genelpa2 + +eigenvalues were copied to ekb + + Density error is 0.0176135595252 +---------------------------------------------------------- + Energy Rydberg eV +---------------------------------------------------------- + E_KohnSham -15.2922454518 -208.0616733595 + E_Harris -15.3031329947 -208.2098059800 + E_Fermi -0.2946555988 -4.0089950913 +---------------------------------------------------------- + + + LCAO ALGORITHM --------------- ION= 2 ELEC= 2-------------------------------- + +K-S equation was solved by genelpa2 + +eigenvalues were copied to ekb + + Density error is 0.0306880072019 +---------------------------------------------------------- + Energy Rydberg eV +---------------------------------------------------------- + E_KohnSham -15.2923142258 -208.0626090779 + E_Harris -15.2923399525 -208.0629591066 + E_Fermi -0.2950974006 -4.0150061137 +---------------------------------------------------------- + + + LCAO ALGORITHM --------------- ION= 2 ELEC= 3-------------------------------- + +K-S equation was solved by genelpa2 + +eigenvalues were copied to ekb + + Density error is 0.00159363168950 +---------------------------------------------------------- + Energy Rydberg eV +---------------------------------------------------------- + E_KohnSham -15.2925105033 -208.0652795702 + E_Harris -15.2939031582 -208.0842276118 + E_Fermi -0.2952777094 -4.0174593400 +---------------------------------------------------------- + + + LCAO ALGORITHM --------------- ION= 2 ELEC= 4-------------------------------- + +K-S equation was solved by genelpa2 + +eigenvalues were copied to ekb + + Density error is 0.000943667947129 +---------------------------------------------------------- + Energy Rydberg eV +---------------------------------------------------------- + E_KohnSham -15.2925106699 -208.0652818369 + E_Harris -15.2930971948 -208.0732619165 + E_Fermi -0.2953752140 -4.0187859587 +---------------------------------------------------------- + + + LCAO ALGORITHM --------------- ION= 2 ELEC= 5-------------------------------- + +K-S equation was solved by genelpa2 + +eigenvalues were copied to ekb + + Density error is 0.000639667572169 +---------------------------------------------------------- + Energy Rydberg eV +---------------------------------------------------------- + E_KohnSham -15.2925108683 -208.0652845352 + E_Harris -15.2928156005 -208.0694306302 + E_Fermi -0.2954038476 -4.0191755389 +---------------------------------------------------------- + + + LCAO ALGORITHM --------------- ION= 2 ELEC= 6-------------------------------- + +K-S equation was solved by genelpa2 + +eigenvalues were copied to ekb + + Density error is 0.000376691807474 +---------------------------------------------------------- + Energy Rydberg eV +---------------------------------------------------------- + E_KohnSham -15.2925108925 -208.0652848652 + E_Harris -15.2926420486 -208.0670693349 + E_Fermi -0.2954213852 -4.0194141493 +---------------------------------------------------------- + + + LCAO ALGORITHM --------------- ION= 2 ELEC= 7-------------------------------- + +K-S equation was solved by genelpa2 + +eigenvalues were copied to ekb + + Density error is 8.65843391097e-05 +---------------------------------------------------------- + Energy Rydberg eV +---------------------------------------------------------- + E_KohnSham -15.2925108634 -208.0652844695 + E_Harris -15.2925357207 -208.0656226702 + E_Fermi -0.2954340821 -4.0195868997 +---------------------------------------------------------- + + + LCAO ALGORITHM --------------- ION= 2 ELEC= 8-------------------------------- + +K-S equation was solved by genelpa2 + +eigenvalues were copied to ekb + + Density error is 4.22122376027e-05 +---------------------------------------------------------- + Energy Rydberg eV +---------------------------------------------------------- + E_KohnSham -15.2925108548 -208.0652843517 + E_Harris -15.2925165855 -208.0653623226 + E_Fermi -0.2954357442 -4.0196095146 +---------------------------------------------------------- + + + LCAO ALGORITHM --------------- ION= 2 ELEC= 9-------------------------------- + +K-S equation was solved by genelpa2 + +eigenvalues were copied to ekb + + Density error is 4.97398542175e-06 +---------------------------------------------------------- + Energy Rydberg eV +---------------------------------------------------------- + E_KohnSham -15.2925108582 -208.0652843985 + E_Harris -15.2925115516 -208.0652938330 + E_Fermi -0.2954362972 -4.0196170377 +---------------------------------------------------------- + + + LCAO ALGORITHM --------------- ION= 2 ELEC= 10-------------------------------- + +K-S equation was solved by genelpa2 + +eigenvalues were copied to ekb + + Density error is 7.56991397771e-07 +---------------------------------------------------------- + Energy Rydberg eV +---------------------------------------------------------- + E_KohnSham -15.2925108587 -208.0652844050 + E_Harris -15.2925111711 -208.0652886553 + E_Fermi -0.2954363299 -4.0196174825 +---------------------------------------------------------- + + + LCAO ALGORITHM --------------- ION= 2 ELEC= 11-------------------------------- + +K-S equation was solved by genelpa2 + +eigenvalues were copied to ekb + + Density error is 2.13220413227e-07 +---------------------------------------------------------- + Energy Rydberg eV +---------------------------------------------------------- + E_KohnSham -15.2925108588 -208.0652844071 + E_Harris -15.2925110119 -208.0652864902 + E_Fermi -0.2954363471 -4.0196177163 +---------------------------------------------------------- + + + LCAO ALGORITHM --------------- ION= 2 ELEC= 12-------------------------------- + +K-S equation was solved by genelpa2 + +eigenvalues were copied to ekb + + Density error is 2.60190994519e-08 +---------------------------------------------------------- + Energy Rydberg eV +---------------------------------------------------------- + E_KohnSham -15.2925108588 -208.0652844066 + E_KS(sigma->0) -15.2850339767 -207.9635562072 + E_Harris -15.2925108868 -208.0652847881 + E_band -4.0752177642 -55.4461821837 + E_one_elec -15.1677111068 -206.3672966704 + E_Hartree 8.3075294299 113.0297365491 + E_xc -4.2684463145 -58.0751914839 + E_Ewald -4.1489291033 -56.4490764026 + E_entropy(-TS) -0.0149537641 -0.2034563989 + E_descf 0.0000000000 0.0000000000 + E_exx 0.0000000000 0.0000000000 + E_Fermi -0.2954363619 -4.0196179180 +---------------------------------------------------------- + + + charge density convergence is achieved + final etot is -208.06528441 eV + EFERMI = -4.0196179180 eV + + STATE ENERGY(eV) AND OCCUPATIONS NSPIN == 1 + 1/1 kpoint (Cartesian) = 0.0000 0.0000 0.0000 (829 pws) + 1 -11.6917 2.00000 + 2 -7.89958 2.00000 + 3 -4.09775 1.58330 + 4 -4.04503 1.20835 + 5 -4.04503 1.20835 + 6 -1.13606 0.00000 + 7 -1.13606 0.00000 + 8 3.22908 0.00000 + 9 4.75035 0.00000 + 10 5.63390 0.00000 + 11 6.71850 0.00000 + 12 6.71850 0.00000 + 13 8.48873 0.00000 + 14 8.48873 0.00000 + 15 8.51192 0.00000 + 16 8.51855 0.00000 + + correction force for each atom along direction 1 is -1.80031e-05 + correction force for each atom along direction 2 is -5.91104e-16 + correction force for each atom along direction 3 is 6.44490e-16 +------------------------------------------------------------------------------------------ + TOTAL-FORCE (eV/Angstrom) +------------------------------------------------------------------------------------------ + Si1 -0.1948009891 0.0000000000 0.0000000000 + Si2 0.1948009891 0.0000000000 0.0000000000 +------------------------------------------------------------------------------------------ + + + Largest gradient in force is 0.194801 eV/A. + Threshold is 0.00100000 eV/A. + + Relaxation is not converged yet! +CARTESIAN COORDINATES ( UNIT = 15.000000000000 Bohr ). + atom x y z mag vx vy vz +tauc_Si1 0.0000000000 0.0000000000 0.0000000000 0.0000 0.0000000000 0.0000000000 0.0000000000 +tauc_Si2 0.2852148242 0.0000000000 0.0000000000 0.0000 0.0000000000 0.0000000000 0.0000000000 + + + + ------------------------------------------- + STEP OF RELAXATION : 3 + ------------------------------------------- + first order charge density extrapolation ! + + + + + >>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>> + | | + | Search adjacent atoms: | + | Set the adjacent atoms for each atom and set the periodic boundary | + | condition for the atoms on real space FFT grid. For k-dependent | + | algorithm, we also need to set the sparse H and S matrix element | + | for each atom. | + | | + <<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< + + + + + + SETUP SEARCHING RADIUS FOR PROGRAM TO SEARCH ADJACENT ATOMS + longest orb rcut (Bohr) = 8.00 + longest nonlocal projector rcut (Bohr) = 3.64 + search radius (Bohr) = 16.0 + searching radius is (Bohr)) = 16.0 + searching radius unit is (Bohr)) = 15.0 + PeriodicBoundary = 1 + Radius(unit:lat0) = 1.07 + glayer = [ 3, 3, 3 ] + glayer_minus = [ 2, 2, 2 ] + +Find the coordinate range of the input atom(unit:lat0). + min_tau = [ -2.00, -2.00, -2.00 ] + max_tau = [ 2.29, 2.00, 2.00 ] + BoxNumber = [ 5, 5, 5 ] + + SETUP EXTENDED REAL SPACE GRID FOR GRID INTEGRATION + real space grid = [ 75, 75, 75 ] + big cell numbers in grid = [ 25, 25, 25 ] + meshcell numbers in big cell = [ 3, 3, 3 ] + extended fft grid = [ 14, 14, 14 ] + dimension of extened grid = [ 54, 54, 54 ] + UnitCellTotal = 27 + Atom number in sub-FFT-grid = 2 + Local orbitals number in sub-FFT-grid = 26 + DONE : INIT SCF Time : 9.37518 (SEC) + + + LCAO ALGORITHM --------------- ION= 3 ELEC= 1-------------------------------- + +K-S equation was solved by genelpa2 + +eigenvalues were copied to ekb + + Density error is 0.00387372227648 +---------------------------------------------------------- + Energy Rydberg eV +---------------------------------------------------------- + E_KohnSham -15.2926590226 -208.0673002781 + E_Harris -15.2948058995 -208.0965100367 + E_Fermi -0.2932016765 -3.9892134638 +---------------------------------------------------------- + + + LCAO ALGORITHM --------------- ION= 3 ELEC= 2-------------------------------- + +K-S equation was solved by genelpa2 + +eigenvalues were copied to ekb + + Density error is 0.00582128631025 +---------------------------------------------------------- + Energy Rydberg eV +---------------------------------------------------------- + E_KohnSham -15.2926636401 -208.0673631024 + E_Harris -15.2931148482 -208.0735021036 + E_Fermi -0.2933151517 -3.9907573734 +---------------------------------------------------------- + + + LCAO ALGORITHM --------------- ION= 3 ELEC= 3-------------------------------- + +K-S equation was solved by genelpa2 + +eigenvalues were copied to ekb + + Density error is 0.000444768628873 +---------------------------------------------------------- + Energy Rydberg eV +---------------------------------------------------------- + E_KohnSham -15.2926708328 -208.0674609640 + E_Harris -15.2930454576 -208.0725579964 + E_Fermi -0.2933466250 -3.9911855894 +---------------------------------------------------------- + + + LCAO ALGORITHM --------------- ION= 3 ELEC= 4-------------------------------- + +K-S equation was solved by genelpa2 + +eigenvalues were copied to ekb + + Density error is 0.000203329237401 +---------------------------------------------------------- + Energy Rydberg eV +---------------------------------------------------------- + E_KohnSham -15.2926708588 -208.0674613183 + E_Harris -15.2927722165 -208.0688403610 + E_Fermi -0.2933761874 -3.9915878062 +---------------------------------------------------------- + + + LCAO ALGORITHM --------------- ION= 3 ELEC= 5-------------------------------- + +K-S equation was solved by genelpa2 + +eigenvalues were copied to ekb + + Density error is 0.000128340950941 +---------------------------------------------------------- + Energy Rydberg eV +---------------------------------------------------------- + E_KohnSham -15.2926708527 -208.0674612355 + E_Harris -15.2927100881 -208.0679950601 + E_Fermi -0.2933821345 -3.9916687204 +---------------------------------------------------------- + + + LCAO ALGORITHM --------------- ION= 3 ELEC= 6-------------------------------- + +K-S equation was solved by genelpa2 + +eigenvalues were copied to ekb + + Density error is 8.31097204257e-05 +---------------------------------------------------------- + Energy Rydberg eV +---------------------------------------------------------- + E_KohnSham -15.2926708549 -208.0674612647 + E_Harris -15.2926906151 -208.0677301158 + E_Fermi -0.2933840547 -3.9916948458 +---------------------------------------------------------- + + + LCAO ALGORITHM --------------- ION= 3 ELEC= 7-------------------------------- + +K-S equation was solved by genelpa2 + +eigenvalues were copied to ekb + + Density error is 2.37788059151e-05 +---------------------------------------------------------- + Energy Rydberg eV +---------------------------------------------------------- + E_KohnSham -15.2926708502 -208.0674612018 + E_Harris -15.2926734717 -208.0674968687 + E_Fermi -0.2933858783 -3.9917196570 +---------------------------------------------------------- + + + LCAO ALGORITHM --------------- ION= 3 ELEC= 8-------------------------------- + +K-S equation was solved by genelpa2 + +eigenvalues were copied to ekb + + Density error is 1.07098071371e-05 +---------------------------------------------------------- + Energy Rydberg eV +---------------------------------------------------------- + E_KohnSham -15.2926708468 -208.0674611545 + E_Harris -15.2926707283 -208.0674595432 + E_Fermi -0.2933860642 -3.9917221865 +---------------------------------------------------------- + + + LCAO ALGORITHM --------------- ION= 3 ELEC= 9-------------------------------- + +K-S equation was solved by genelpa2 + +eigenvalues were copied to ekb + + Density error is 1.28226657960e-06 +---------------------------------------------------------- + Energy Rydberg eV +---------------------------------------------------------- + E_KohnSham -15.2926708432 -208.0674611055 + E_Harris -15.2926705989 -208.0674577828 + E_Fermi -0.2933860565 -3.9917220818 +---------------------------------------------------------- + + + LCAO ALGORITHM --------------- ION= 3 ELEC= 10-------------------------------- + +K-S equation was solved by genelpa2 + +eigenvalues were copied to ekb + + Density error is 1.54880098760e-07 +---------------------------------------------------------- + Energy Rydberg eV +---------------------------------------------------------- + E_KohnSham -15.2926708433 -208.0674611076 + E_Harris -15.2926708382 -208.0674610375 + E_Fermi -0.2933860168 -3.9917215421 +---------------------------------------------------------- + + + LCAO ALGORITHM --------------- ION= 3 ELEC= 11-------------------------------- + +K-S equation was solved by genelpa2 + +eigenvalues were copied to ekb + + Density error is 6.45673994404e-08 +---------------------------------------------------------- + Energy Rydberg eV +---------------------------------------------------------- + E_KohnSham -15.2926708433 -208.0674611080 + E_KS(sigma->0) -15.2853099219 -207.9673106334 + E_Harris -15.2926708432 -208.0674611055 + E_band -4.0614201946 -55.2584566182 + E_one_elec -15.0493119793 -204.7563938978 + E_Hartree 8.2506706057 112.2561325592 + E_xc -4.2615629865 -57.9815390016 + E_Ewald -4.2177446404 -57.3853598185 + E_entropy(-TS) -0.0147218430 -0.2003009493 + E_descf 0.0000000000 0.0000000000 + E_exx 0.0000000000 0.0000000000 + E_Fermi -0.2933860172 -3.9917215470 +---------------------------------------------------------- + + + charge density convergence is achieved + final etot is -208.06746111 eV + EFERMI = -3.9917215470 eV + + STATE ENERGY(eV) AND OCCUPATIONS NSPIN == 1 + 1/1 kpoint (Cartesian) = 0.0000 0.0000 0.0000 (829 pws) + 1 -11.6248 2.00000 + 2 -7.92326 2.00000 + 3 -4.07920 1.63679 + 4 -4.01381 1.18161 + 5 -4.01381 1.18161 + 6 -1.17178 0.00000 + 7 -1.17178 0.00000 + 8 3.12588 0.00000 + 9 4.77579 0.00000 + 10 5.64039 0.00000 + 11 6.79087 0.00000 + 12 6.79087 0.00000 + 13 8.45562 0.00000 + 14 8.45562 0.00000 + 15 8.55162 0.00000 + 16 8.55810 0.00000 + + correction force for each atom along direction 1 is -3.90331e-05 + correction force for each atom along direction 2 is 9.86078e-16 + correction force for each atom along direction 3 is -1.61325e-15 +------------------------------------------------------------------------------------------ + TOTAL-FORCE (eV/Angstrom) +------------------------------------------------------------------------------------------ + Si1 0.0049750846 0.0000000000 0.0000000000 + Si2 -0.0049750846 0.0000000000 0.0000000000 +------------------------------------------------------------------------------------------ + + + Largest gradient in force is 0.00497508 eV/A. + Threshold is 0.00100000 eV/A. + + Relaxation is not converged yet! +CARTESIAN COORDINATES ( UNIT = 15.000000000000 Bohr ). + atom x y z mag vx vy vz +tauc_Si1 0.0000000000 0.0000000000 0.0000000000 0.0000 0.0000000000 0.0000000000 0.0000000000 +tauc_Si2 0.2851413851 0.0000000000 0.0000000000 0.0000 0.0000000000 0.0000000000 0.0000000000 + + + + ------------------------------------------- + STEP OF RELAXATION : 4 + ------------------------------------------- + first order charge density extrapolation ! + + + + + >>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>> + | | + | Search adjacent atoms: | + | Set the adjacent atoms for each atom and set the periodic boundary | + | condition for the atoms on real space FFT grid. For k-dependent | + | algorithm, we also need to set the sparse H and S matrix element | + | for each atom. | + | | + <<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< + + + + + + SETUP SEARCHING RADIUS FOR PROGRAM TO SEARCH ADJACENT ATOMS + longest orb rcut (Bohr) = 8.00 + longest nonlocal projector rcut (Bohr) = 3.64 + search radius (Bohr) = 16.0 + searching radius is (Bohr)) = 16.0 + searching radius unit is (Bohr)) = 15.0 + PeriodicBoundary = 1 + Radius(unit:lat0) = 1.07 + glayer = [ 3, 3, 3 ] + glayer_minus = [ 2, 2, 2 ] + +Find the coordinate range of the input atom(unit:lat0). + min_tau = [ -2.00, -2.00, -2.00 ] + max_tau = [ 2.29, 2.00, 2.00 ] + BoxNumber = [ 5, 5, 5 ] + + SETUP EXTENDED REAL SPACE GRID FOR GRID INTEGRATION + real space grid = [ 75, 75, 75 ] + big cell numbers in grid = [ 25, 25, 25 ] + meshcell numbers in big cell = [ 3, 3, 3 ] + extended fft grid = [ 14, 14, 14 ] + dimension of extened grid = [ 54, 54, 54 ] + UnitCellTotal = 27 + Atom number in sub-FFT-grid = 2 + Local orbitals number in sub-FFT-grid = 26 + DONE : INIT SCF Time : 10.3619 (SEC) + + + LCAO ALGORITHM --------------- ION= 4 ELEC= 1-------------------------------- + +K-S equation was solved by genelpa2 + +eigenvalues were copied to ekb + + Density error is 0.0229370727803 +---------------------------------------------------------- + Energy Rydberg eV +---------------------------------------------------------- + E_KohnSham -15.2922235100 -208.0613748249 + E_Harris -15.2803947512 -207.9004363059 + E_Fermi -0.2943689156 -4.0050945658 +---------------------------------------------------------- + + + LCAO ALGORITHM --------------- ION= 4 ELEC= 2-------------------------------- + +K-S equation was solved by genelpa2 + +eigenvalues were copied to ekb + + Density error is 0.0337484352598 +---------------------------------------------------------- + Energy Rydberg eV +---------------------------------------------------------- + E_KohnSham -15.2924584635 -208.0645715313 + E_Harris -15.2913942965 -208.0500927974 + E_Fermi -0.2936883210 -3.9958346019 +---------------------------------------------------------- + + + LCAO ALGORITHM --------------- ION= 4 ELEC= 3-------------------------------- + +K-S equation was solved by genelpa2 + +eigenvalues were copied to ekb + + Density error is 0.00423509064706 +---------------------------------------------------------- + Energy Rydberg eV +---------------------------------------------------------- + E_KohnSham -15.2926654452 -208.0673876629 + E_Harris -15.2907808323 -208.0417461887 + E_Fermi -0.2936425736 -3.9952121759 +---------------------------------------------------------- + + + LCAO ALGORITHM --------------- ION= 4 ELEC= 4-------------------------------- + +K-S equation was solved by genelpa2 + +eigenvalues were copied to ekb + + Density error is 0.000999368499488 +---------------------------------------------------------- + Energy Rydberg eV +---------------------------------------------------------- + E_KohnSham -15.2926696353 -208.0674446718 + E_Harris -15.2921451599 -208.0603088172 + E_Fermi -0.2934887489 -3.9931192845 +---------------------------------------------------------- + + + LCAO ALGORITHM --------------- ION= 4 ELEC= 5-------------------------------- + +K-S equation was solved by genelpa2 + +eigenvalues were copied to ekb + + Density error is 0.000510249868125 +---------------------------------------------------------- + Energy Rydberg eV +---------------------------------------------------------- + E_KohnSham -15.2926702698 -208.0674533038 + E_Harris -15.2923550275 -208.0631642131 + E_Fermi -0.2934682186 -3.9928399543 +---------------------------------------------------------- + + + LCAO ALGORITHM --------------- ION= 4 ELEC= 6-------------------------------- + +K-S equation was solved by genelpa2 + +eigenvalues were copied to ekb + + Density error is 0.000471313859030 +---------------------------------------------------------- + Energy Rydberg eV +---------------------------------------------------------- + E_KohnSham -15.2926707356 -208.0674596419 + E_Harris -15.2925093092 -208.0652633229 + E_Fermi -0.2934537770 -3.9926434665 +---------------------------------------------------------- + + + LCAO ALGORITHM --------------- ION= 4 ELEC= 7-------------------------------- + +K-S equation was solved by genelpa2 + +eigenvalues were copied to ekb + + Density error is 0.000114614336550 +---------------------------------------------------------- + Energy Rydberg eV +---------------------------------------------------------- + E_KohnSham -15.2926709243 -208.0674622099 + E_Harris -15.2926327925 -208.0669434001 + E_Fermi -0.2934413908 -3.9924749442 +---------------------------------------------------------- + + + LCAO ALGORITHM --------------- ION= 4 ELEC= 8-------------------------------- + +K-S equation was solved by genelpa2 + +eigenvalues were copied to ekb + + Density error is 5.01205939470e-05 +---------------------------------------------------------- + Energy Rydberg eV +---------------------------------------------------------- + E_KohnSham -15.2926709798 -208.0674629649 + E_Harris -15.2926637465 -208.0673645504 + E_Fermi -0.2934380539 -3.9924295433 +---------------------------------------------------------- + + + LCAO ALGORITHM --------------- ION= 4 ELEC= 9-------------------------------- + +K-S equation was solved by genelpa2 + +eigenvalues were copied to ekb + + Density error is 1.99646157444e-05 +---------------------------------------------------------- + Energy Rydberg eV +---------------------------------------------------------- + E_KohnSham -15.2926709789 -208.0674629523 + E_Harris -15.2926695900 -208.0674440558 + E_Fermi -0.2934376587 -3.9924241662 +---------------------------------------------------------- + + + LCAO ALGORITHM --------------- ION= 4 ELEC= 10-------------------------------- + +K-S equation was solved by genelpa2 + +eigenvalues were copied to ekb + + Density error is 3.76012500723e-06 +---------------------------------------------------------- + Energy Rydberg eV +---------------------------------------------------------- + E_KohnSham -15.2926709772 -208.0674629293 + E_Harris -15.2926710107 -208.0674633849 + E_Fermi -0.2934375142 -3.9924222000 +---------------------------------------------------------- + + + LCAO ALGORITHM --------------- ION= 4 ELEC= 11-------------------------------- + +K-S equation was solved by genelpa2 + +eigenvalues were copied to ekb + + Density error is 5.72714166382e-07 +---------------------------------------------------------- + Energy Rydberg eV +---------------------------------------------------------- + E_KohnSham -15.2926709769 -208.0674629252 + E_Harris -15.2926707794 -208.0674602378 + E_Fermi -0.2934375466 -3.9924226412 +---------------------------------------------------------- + + + LCAO ALGORITHM --------------- ION= 4 ELEC= 12-------------------------------- + +K-S equation was solved by genelpa2 + +eigenvalues were copied to ekb + + Density error is 6.70927351192e-08 +---------------------------------------------------------- + Energy Rydberg eV +---------------------------------------------------------- + E_KohnSham -15.2926709768 -208.0674629244 + E_KS(sigma->0) -15.2853069294 -207.9672699183 + E_Harris -15.2926709404 -208.0674624283 + E_band -4.0617631414 -55.2631226498 + E_one_elec -15.0522274212 -204.7960605207 + E_Hartree 8.2520688669 112.2751568782 + E_xc -4.2617321260 -57.9838402627 + E_Ewald -4.2160522016 -57.3623330070 + E_entropy(-TS) -0.0147280950 -0.2003860122 + E_descf 0.0000000000 0.0000000000 + E_exx 0.0000000000 0.0000000000 + E_Fermi -0.2934375266 -3.9924223688 +---------------------------------------------------------- + + + charge density convergence is achieved + final etot is -208.06746292 eV + EFERMI = -3.9924223688 eV + + STATE ENERGY(eV) AND OCCUPATIONS NSPIN == 1 + 1/1 kpoint (Cartesian) = 0.0000 0.0000 0.0000 (829 pws) + 1 -11.6265 2.00000 + 2 -7.92266 2.00000 + 3 -4.07966 1.63548 + 4 -4.01459 1.18226 + 5 -4.01459 1.18226 + 6 -1.17090 0.00000 + 7 -1.17090 0.00000 + 8 3.12844 0.00000 + 9 4.77511 0.00000 + 10 5.64023 0.00000 + 11 6.78906 0.00000 + 12 6.78906 0.00000 + 13 8.45643 0.00000 + 14 8.45643 0.00000 + 15 8.55064 0.00000 + 16 8.55712 0.00000 + + correction force for each atom along direction 1 is -3.86886e-05 + correction force for each atom along direction 2 is 9.50420e-16 + correction force for each atom along direction 3 is 7.98224e-16 +------------------------------------------------------------------------------------------ + TOTAL-FORCE (eV/Angstrom) +------------------------------------------------------------------------------------------ + Si1 0.0001985848 0.0000000000 0.0000000000 + Si2 -0.0001985848 0.0000000000 0.0000000000 +------------------------------------------------------------------------------------------ + + + Largest gradient in force is 0.000198585 eV/A. + Threshold is 0.00100000 eV/A. + + Relaxation is converged! + + + -------------------------------------------- + !FINAL_ETOT_IS -208.0674629243840 eV + -------------------------------------------- + + +TIME STATISTICS +---------------------------------------------------------------------------------------- + CLASS_NAME NAME TIME/s CALLS AVG/s PER/% +---------------------------------------------------------------------------------------- + total 11.29 17 0.66 100.00 + Driver reading 0.07 1 0.07 0.62 + Input_Conv Convert 0.00 1 0.00 0.00 + Driver driver_line 11.22 1 11.22 99.37 + UnitCell check_tau 0.00 1 0.00 0.00 + ESolver_KS_LCAO before_all_runners 0.26 1 0.26 2.29 + PW_Basis_Sup setuptransform 0.02 1 0.02 0.15 + PW_Basis_Sup distributeg 0.01 1 0.01 0.05 + mymath heapsort 0.00 3 0.00 0.02 + Charge_Mixing init_mixing 0.00 1 0.00 0.00 + PW_Basis_K setuptransform 0.00 1 0.00 0.03 + PW_Basis_K distributeg 0.00 1 0.00 0.03 + PW_Basis setup_struc_factor 0.00 4 0.00 0.03 + NOrbital_Lm extra_uniform 0.04 5 0.01 0.32 + Mathzone_Add1 SplineD2 0.00 5 0.00 0.00 + Mathzone_Add1 Cubic_Spline_Interpolation 0.00 5 0.00 0.02 + Mathzone_Add1 Uni_Deriv_Phi 0.03 5 0.01 0.28 + ppcell_vl init_vloc 0.01 1 0.01 0.10 + Ions opt_ions 10.93 1 10.93 96.75 + ESolver_KS_LCAO runner 10.59 4 2.65 93.77 + ESolver_KS_LCAO before_scf 0.24 4 0.06 2.12 + atom_arrange search 0.00 4 0.00 0.00 + atom_arrange grid_d.init 0.00 4 0.00 0.00 + Grid Construct_Adjacent_expand 0.00 4 0.00 0.00 + Grid Construct_Adjacent_expand_periodic 0.00 8 0.00 0.00 + Grid_Technique init 0.09 4 0.02 0.79 + Grid_BigCell grid_expansion_index 0.03 8 0.00 0.30 + Grid_Driver Find_atom 0.00 80 0.00 0.00 + Record_adj for_2d 0.00 4 0.00 0.00 + LCAO_domain grid_prepare 0.00 4 0.00 0.00 + OverlapNew initialize_SR 0.00 4 0.00 0.00 + EkineticNew initialize_HR 0.00 4 0.00 0.00 + NonlocalNew initialize_HR 0.00 4 0.00 0.00 + Veff initialize_HR 0.00 4 0.00 0.00 + Charge set_rho_core 0.00 4 0.00 0.00 + Charge atomic_rho 0.11 8 0.01 0.98 + PW_Basis_Sup recip2real 0.22 328 0.00 1.96 + PW_Basis_Sup gathers_scatterp 0.12 328 0.00 1.10 + Potential init_pot 0.08 4 0.02 0.72 + Potential update_from_charge 0.83 54 0.02 7.39 + Potential cal_fixed_v 0.01 4 0.00 0.06 + PotLocal cal_fixed_v 0.01 4 0.00 0.06 + Potential cal_v_eff 0.83 54 0.02 7.32 + H_Hartree_pw v_hartree 0.08 54 0.00 0.71 + PW_Basis_Sup real2recip 0.25 382 0.00 2.23 + PW_Basis_Sup gatherp_scatters 0.15 382 0.00 1.30 + PotXC cal_v_eff 0.74 54 0.01 6.57 + XC_Functional v_xc 0.74 54 0.01 6.55 + Potential interpolate_vrs 0.00 54 0.00 0.01 + H_Ewald_pw compute_ewald 0.00 4 0.00 0.02 + HSolverLCAO solve 1.09 50 0.02 9.70 + HamiltLCAO updateHk 0.41 50 0.01 3.64 + OperatorLCAO init 0.41 150 0.00 3.60 + OverlapNew calculate_SR 0.00 4 0.00 0.02 + OverlapNew contributeHk 0.00 4 0.00 0.00 + EkineticNew contributeHR 0.00 50 0.00 0.02 + EkineticNew calculate_HR 0.00 4 0.00 0.02 + NonlocalNew contributeHR 0.00 50 0.00 0.02 + NonlocalNew calculate_HR 0.00 4 0.00 0.02 + Veff contributeHR 0.40 50 0.01 3.58 + Gint_interface cal_gint 0.90 104 0.01 7.96 + Gint_interface cal_gint_vlocal 0.37 50 0.01 3.31 + Gint_Tools cal_psir_ylm 0.33 61400 0.00 2.93 + Gint_Gamma transfer_pvpR 0.03 50 0.00 0.26 + OperatorLCAO contributeHk 0.00 50 0.00 0.00 + HSolverLCAO hamiltSolvePsiK 0.17 50 0.00 1.47 + OperatorLCAO get_hs_pointers 0.00 54 0.00 0.00 + DiagoElpa elpa_solve 0.13 50 0.00 1.13 + elecstate cal_dm 0.02 54 0.00 0.14 + psiMulPsiMpi pdgemm 0.02 54 0.00 0.14 + DensityMatrix cal_DMR 0.00 53 0.00 0.00 + ElecStateLCAO psiToRho 0.50 50 0.01 4.42 + Gint transfer_DMR 0.02 50 0.00 0.18 + Gint_interface cal_gint_rho 0.46 50 0.01 4.09 + Charge_Mixing get_drho 0.00 50 0.00 0.02 + Charge mix_rho 0.11 46 0.00 0.96 + Charge Broyden_mixing 0.02 46 0.00 0.19 + ESolver_KS_LCAO after_scf 8.35 4 2.09 73.89 + ModuleIO write_rhog 8.29 4 2.07 73.37 + ESolver_KS_LCAO out_deepks_labels 0.00 4 0.00 0.00 + LCAO_Deepks_Interface out_deepks_labels 7.69 2 3.84 68.08 + ESolver_KS_LCAO cal_force 0.13 4 0.03 1.14 + Force_Stress_LCAO getForceStress 0.13 4 0.03 1.13 + Forces cal_force_loc 0.00 4 0.00 0.04 + Forces cal_force_ew 0.00 4 0.00 0.02 + Forces cal_force_cc 0.00 4 0.00 0.00 + Forces cal_force_scc 0.05 4 0.01 0.42 + Force_LCAO ftable 0.07 4 0.02 0.62 + Force_LCAO allocate 0.00 4 0.00 0.04 + LCAO_domain build_ST_new 0.00 8 0.00 0.04 + Force_LCAO cal_pulay_fs_center2 0.00 8 0.00 0.00 + Gint_interface cal_gint_force 0.06 4 0.02 0.56 + Gint_Tools cal_dpsir_ylm 0.04 2456 0.00 0.33 + NonlocalNew cal_force_stress 0.00 4 0.00 0.02 + Charge_Extra extrapolate_charge 0.04 3 0.01 0.34 + ESolver_KS_LCAO after_all_runners 0.01 1 0.01 0.07 + ModuleIO write_istate_info 0.01 1 0.01 0.07 +---------------------------------------------------------------------------------------- + + + NAME-------------------------|MEMORY(MB)-------- + total 157.6 + GT::ind_bigcell 19.22 + GT::index2ucell 15.03 + GT::index2normal 15.02 + GT::in_this_processor 15.02 + TwoCenterTable: Kinetic 13.93 + TwoCenterTable: Overlap 13.93 + TwoCenterTable: Nonlocal 10.39 + meshball_pos 7.721 + index_ball 5.492 + GT::how_many_atoms 4.264 + GT::bigcell_on_processor 3.754 + SF::strucFac 3.230 + Pot::veff_smooth 3.223 + Pot::veff 3.221 + Pot::veff_fix 3.219 + Chg::rho 3.219 + Chg::rho_save 3.219 + Chg::rho_core 3.219 + meshcell_pos 2.177 + Chg::rhog 1.615 + Chg::rhog_save 1.615 + Chg::rhog_core 1.615 + GT::start_ind 1.111 + ------------- < 1.0 MB has been ignored ---------------- + ---------------------------------------------------------- + + Start Time : Mon Nov 3 10:10:28 2025 + Finish Time : Mon Nov 3 10:10:39 2025 + Total Time : 0 h 0 mins 11 secs diff --git a/test/data/abacus_relax/STRU b/test/data/abacus_relax/STRU new file mode 100644 index 0000000..5db857f --- /dev/null +++ b/test/data/abacus_relax/STRU @@ -0,0 +1,24 @@ +#This is the atom file containing all the information +#about the lattice structure. + +ATOMIC_SPECIES +Si 1.000 Si_ONCV_PBE-1.0.upf #Element, Mass, Pseudopotential + +NUMERICAL_ORBITAL +Si_gga_8au_60Ry_2s2p1d.orb + +LATTICE_CONSTANT +15 #Lattice constant + +LATTICE_VECTORS +1.0 0.0 0.0 #Lattice vector 1 +0.0 1.0 0.0 #Lattice vector 2 +0.0 0.0 1.0 #Lattice vector 3 + +ATOMIC_POSITIONS +Cartesian #Cartesian(Unit is LATTICE_CONSTANT) +Si #Name of element +0.0 #Magnetic for this element. +2 #Number of atoms +0.00 0.00 0.00 0 0 0 #x,y,z, move_x, move_y, move_z +0.28 0.00 0.00 1 0 0 diff --git a/test/data/abacus_relax/Si_ONCV_PBE-1.0.upf b/test/data/abacus_relax/Si_ONCV_PBE-1.0.upf new file mode 100644 index 0000000..ad493e5 --- /dev/null +++ b/test/data/abacus_relax/Si_ONCV_PBE-1.0.upf @@ -0,0 +1,1226 @@ + + + + This pseudopotential file has been produced using the code + ONCVPSP (Optimized Norm-Conservinng Vanderbilt PSeudopotential) + scalar-relativistic version 2.1.1, 03/26/2014 by D. R. Hamann + The code is available through a link at URL www.mat-simresearch.com. + Documentation with the package provides a full discription of the + input data below. + + + While it is not required under the terms of the GNU GPL, it is + suggested that you cite D. R. Hamann, Phys. Rev. B 88, 085117 (2013) + in any publication using these pseudopotentials. + + + Copyright 2015 The Regents of the University of California + + This work is licensed under the Creative Commons Attribution-ShareAlike + 4.0 International License. To view a copy of this license, visit + http://creativecommons.org/licenses/by-sa/4.0/ or send a letter to + Creative Commons, PO Box 1866, Mountain View, CA 94042, USA. + + This pseudopotential is part of the Schlipf-Gygi norm-conserving + pseudopotential library. Its construction parameters were tuned to + reproduce materials of a training set with very high accuracy and + should be suitable as a general purpose pseudopotential to treat a + variety of different compounds. For details of the construction and + testing of the pseudopotential please refer to: + + [insert reference to paper here] + + We kindly ask that you include this reference in all publications + associated to this pseudopotential. + + + +# ATOM AND REFERENCE CONFIGURATION +# atsym z nc nv iexc psfile + Si 14.00 3 2 4 upf +# +# n l f energy (Ha) + 1 0 2.00 + 2 0 2.00 + 2 1 6.00 + 3 0 2.00 + 3 1 2.00 +# +# PSEUDOPOTENTIAL AND OPTIMIZATION +# lmax + 1 +# +# l, rc, ep, ncon, nbas, qcut + 0 2.26557 -0.39736 5 8 4.77946 + 1 3.56481 -0.14998 5 8 3.13498 +# +# LOCAL POTENTIAL +# lloc, lpopt, rc(5), dvloc0 + 4 5 1.32451 0.00000 +# +# VANDERBILT-KLEINMAN-BYLANDER PROJECTORs +# l, nproj, debl + 0 2 0.46066 + 1 2 0.90802 +# +# MODEL CORE CHARGE +# icmod, fcfact + 0 0.00000 +# +# LOG DERIVATIVE ANALYSIS +# epsh1, epsh2, depsh + -5.00 3.00 0.02 +# +# OUTPUT GRID +# rlmax, drl + 6.00 0.01 +# +# TEST CONFIGURATIONS +# ncnf + 0 +# nvcnf +# n l f + + + + + + + + + 0.0000 0.0100 0.0200 0.0300 0.0400 0.0500 0.0600 0.0700 + 0.0800 0.0900 0.1000 0.1100 0.1200 0.1300 0.1400 0.1500 + 0.1600 0.1700 0.1800 0.1900 0.2000 0.2100 0.2200 0.2300 + 0.2400 0.2500 0.2600 0.2700 0.2800 0.2900 0.3000 0.3100 + 0.3200 0.3300 0.3400 0.3500 0.3600 0.3700 0.3800 0.3900 + 0.4000 0.4100 0.4200 0.4300 0.4400 0.4500 0.4600 0.4700 + 0.4800 0.4900 0.5000 0.5100 0.5200 0.5300 0.5400 0.5500 + 0.5600 0.5700 0.5800 0.5900 0.6000 0.6100 0.6200 0.6300 + 0.6400 0.6500 0.6600 0.6700 0.6800 0.6900 0.7000 0.7100 + 0.7200 0.7300 0.7400 0.7500 0.7600 0.7700 0.7800 0.7900 + 0.8000 0.8100 0.8200 0.8300 0.8400 0.8500 0.8600 0.8700 + 0.8800 0.8900 0.9000 0.9100 0.9200 0.9300 0.9400 0.9500 + 0.9600 0.9700 0.9800 0.9900 1.0000 1.0100 1.0200 1.0300 + 1.0400 1.0500 1.0600 1.0700 1.0800 1.0900 1.1000 1.1100 + 1.1200 1.1300 1.1400 1.1500 1.1600 1.1700 1.1800 1.1900 + 1.2000 1.2100 1.2200 1.2300 1.2400 1.2500 1.2600 1.2700 + 1.2800 1.2900 1.3000 1.3100 1.3200 1.3300 1.3400 1.3500 + 1.3600 1.3700 1.3800 1.3900 1.4000 1.4100 1.4200 1.4300 + 1.4400 1.4500 1.4600 1.4700 1.4800 1.4900 1.5000 1.5100 + 1.5200 1.5300 1.5400 1.5500 1.5600 1.5700 1.5800 1.5900 + 1.6000 1.6100 1.6200 1.6300 1.6400 1.6500 1.6600 1.6700 + 1.6800 1.6900 1.7000 1.7100 1.7200 1.7300 1.7400 1.7500 + 1.7600 1.7700 1.7800 1.7900 1.8000 1.8100 1.8200 1.8300 + 1.8400 1.8500 1.8600 1.8700 1.8800 1.8900 1.9000 1.9100 + 1.9200 1.9300 1.9400 1.9500 1.9600 1.9700 1.9800 1.9900 + 2.0000 2.0100 2.0200 2.0300 2.0400 2.0500 2.0600 2.0700 + 2.0800 2.0900 2.1000 2.1100 2.1200 2.1300 2.1400 2.1500 + 2.1600 2.1700 2.1800 2.1900 2.2000 2.2100 2.2200 2.2300 + 2.2400 2.2500 2.2600 2.2700 2.2800 2.2900 2.3000 2.3100 + 2.3200 2.3300 2.3400 2.3500 2.3600 2.3700 2.3800 2.3900 + 2.4000 2.4100 2.4200 2.4300 2.4400 2.4500 2.4600 2.4700 + 2.4800 2.4900 2.5000 2.5100 2.5200 2.5300 2.5400 2.5500 + 2.5600 2.5700 2.5800 2.5900 2.6000 2.6100 2.6200 2.6300 + 2.6400 2.6500 2.6600 2.6700 2.6800 2.6900 2.7000 2.7100 + 2.7200 2.7300 2.7400 2.7500 2.7600 2.7700 2.7800 2.7900 + 2.8000 2.8100 2.8200 2.8300 2.8400 2.8500 2.8600 2.8700 + 2.8800 2.8900 2.9000 2.9100 2.9200 2.9300 2.9400 2.9500 + 2.9600 2.9700 2.9800 2.9900 3.0000 3.0100 3.0200 3.0300 + 3.0400 3.0500 3.0600 3.0700 3.0800 3.0900 3.1000 3.1100 + 3.1200 3.1300 3.1400 3.1500 3.1600 3.1700 3.1800 3.1900 + 3.2000 3.2100 3.2200 3.2300 3.2400 3.2500 3.2600 3.2700 + 3.2800 3.2900 3.3000 3.3100 3.3200 3.3300 3.3400 3.3500 + 3.3600 3.3700 3.3800 3.3900 3.4000 3.4100 3.4200 3.4300 + 3.4400 3.4500 3.4600 3.4700 3.4800 3.4900 3.5000 3.5100 + 3.5200 3.5300 3.5400 3.5500 3.5600 3.5700 3.5800 3.5900 + 3.6000 3.6100 3.6200 3.6300 3.6400 3.6500 3.6600 3.6700 + 3.6800 3.6900 3.7000 3.7100 3.7200 3.7300 3.7400 3.7500 + 3.7600 3.7700 3.7800 3.7900 3.8000 3.8100 3.8200 3.8300 + 3.8400 3.8500 3.8600 3.8700 3.8800 3.8900 3.9000 3.9100 + 3.9200 3.9300 3.9400 3.9500 3.9600 3.9700 3.9800 3.9900 + 4.0000 4.0100 4.0200 4.0300 4.0400 4.0500 4.0600 4.0700 + 4.0800 4.0900 4.1000 4.1100 4.1200 4.1300 4.1400 4.1500 + 4.1600 4.1700 4.1800 4.1900 4.2000 4.2100 4.2200 4.2300 + 4.2400 4.2500 4.2600 4.2700 4.2800 4.2900 4.3000 4.3100 + 4.3200 4.3300 4.3400 4.3500 4.3600 4.3700 4.3800 4.3900 + 4.4000 4.4100 4.4200 4.4300 4.4400 4.4500 4.4600 4.4700 + 4.4800 4.4900 4.5000 4.5100 4.5200 4.5300 4.5400 4.5500 + 4.5600 4.5700 4.5800 4.5900 4.6000 4.6100 4.6200 4.6300 + 4.6400 4.6500 4.6600 4.6700 4.6800 4.6900 4.7000 4.7100 + 4.7200 4.7300 4.7400 4.7500 4.7600 4.7700 4.7800 4.7900 + 4.8000 4.8100 4.8200 4.8300 4.8400 4.8500 4.8600 4.8700 + 4.8800 4.8900 4.9000 4.9100 4.9200 4.9300 4.9400 4.9500 + 4.9600 4.9700 4.9800 4.9900 5.0000 5.0100 5.0200 5.0300 + 5.0400 5.0500 5.0600 5.0700 5.0800 5.0900 5.1000 5.1100 + 5.1200 5.1300 5.1400 5.1500 5.1600 5.1700 5.1800 5.1900 + 5.2000 5.2100 5.2200 5.2300 5.2400 5.2500 5.2600 5.2700 + 5.2800 5.2900 5.3000 5.3100 5.3200 5.3300 5.3400 5.3500 + 5.3600 5.3700 5.3800 5.3900 5.4000 5.4100 5.4200 5.4300 + 5.4400 5.4500 5.4600 5.4700 5.4800 5.4900 5.5000 5.5100 + 5.5200 5.5300 5.5400 5.5500 5.5600 5.5700 5.5800 5.5900 + 5.6000 5.6100 5.6200 5.6300 5.6400 5.6500 5.6600 5.6700 + 5.6800 5.6900 5.7000 5.7100 5.7200 5.7300 5.7400 5.7500 + 5.7600 5.7700 5.7800 5.7900 5.8000 5.8100 5.8200 5.8300 + 5.8400 5.8500 5.8600 5.8700 5.8800 5.8900 5.9000 5.9100 + 5.9200 5.9300 5.9400 5.9500 5.9600 5.9700 5.9800 5.9900 + 6.0000 6.0100 + + + 0.0100 0.0100 0.0100 0.0100 0.0100 0.0100 0.0100 0.0100 + 0.0100 0.0100 0.0100 0.0100 0.0100 0.0100 0.0100 0.0100 + 0.0100 0.0100 0.0100 0.0100 0.0100 0.0100 0.0100 0.0100 + 0.0100 0.0100 0.0100 0.0100 0.0100 0.0100 0.0100 0.0100 + 0.0100 0.0100 0.0100 0.0100 0.0100 0.0100 0.0100 0.0100 + 0.0100 0.0100 0.0100 0.0100 0.0100 0.0100 0.0100 0.0100 + 0.0100 0.0100 0.0100 0.0100 0.0100 0.0100 0.0100 0.0100 + 0.0100 0.0100 0.0100 0.0100 0.0100 0.0100 0.0100 0.0100 + 0.0100 0.0100 0.0100 0.0100 0.0100 0.0100 0.0100 0.0100 + 0.0100 0.0100 0.0100 0.0100 0.0100 0.0100 0.0100 0.0100 + 0.0100 0.0100 0.0100 0.0100 0.0100 0.0100 0.0100 0.0100 + 0.0100 0.0100 0.0100 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2.004472896551e-03 + 1.801675515319e-03 1.596156201209e-03 1.391070172092e-03 1.189863628220e-03 + 9.961344940954e-04 8.134616786739e-04 6.452115826089e-04 4.943339294948e-04 + 3.631615906130e-04 2.532305156145e-04 1.651358718005e-04 9.843887186046e-05 + 5.163555366585e-05 2.219418070574e-05 6.662356652918e-06 8.389366846274e-07 + 0.000000000000e+00 \ No newline at end of file From 5311322feeff9025ead1d0c21e270091227361e7 Mon Sep 17 00:00:00 2001 From: AsymmetryChou <181240085@smail.nju.edu.cn> Date: Mon, 3 Nov 2025 11:21:47 +0800 Subject: [PATCH 32/40] =?UTF-8?q?=E5=B0=86=E8=83=BD=E9=87=8F=E8=BF=94?= =?UTF-8?q?=E5=9B=9E=E7=B1=BB=E5=9E=8B=E4=BB=8E=20float32=20=E6=9B=B4?= =?UTF-8?q?=E6=94=B9=E4=B8=BA=20float64=EF=BC=8C=E4=BB=A5=E6=8F=90?= =?UTF-8?q?=E9=AB=98=E7=B2=BE=E5=BA=A6?= MIME-Version: 1.0 Content-Type: text/plain; charset=UTF-8 Content-Transfer-Encoding: 8bit --- dftio/io/abacus/abacus_parser.py | 8 ++++---- 1 file changed, 4 insertions(+), 4 deletions(-) diff --git a/dftio/io/abacus/abacus_parser.py b/dftio/io/abacus/abacus_parser.py index 09e31fd..c91b971 100644 --- a/dftio/io/abacus/abacus_parser.py +++ b/dftio/io/abacus/abacus_parser.py @@ -442,11 +442,11 @@ def _extract_energy_from_log(self, loglines, mode, nframes=None, dump_freq=1): if "final etot is" in line: # LTS version format: "final etot is eV" Etot = float(line.split()[-2]) - return np.array([Etot], dtype=np.float32) + return np.array([Etot], dtype=np.float64) elif "TOTAL ENERGY" in line: # Develop version format Etot = float(line.split()[-2]) - return np.array([Etot], dtype=np.float32) + return np.array([Etot], dtype=np.float64) elif "convergence has NOT been achieved!" in line or \ "convergence has not been achieved" in line: # SCF did not converge @@ -470,7 +470,7 @@ def _extract_energy_from_log(self, loglines, mode, nframes=None, dump_freq=1): return None # Filter out unconverged frames (NaN values) - energy = np.array(energy, dtype=np.float32) + energy = np.array(energy, dtype=np.float64) valid_mask = ~np.isnan(energy) if not valid_mask.any(): return None @@ -505,7 +505,7 @@ def _extract_energy_from_log(self, loglines, mode, nframes=None, dump_freq=1): energy = energy[:ncoords] # Filter out unconverged structures - energy_array = np.array(energy, dtype=np.float32) + energy_array = np.array(energy, dtype=np.float64) valid_mask = ~np.isnan(energy_array) if not valid_mask.any(): From a8eecfb8590dccd0ceb3331745b58f3725d037d9 Mon Sep 17 00:00:00 2001 From: AsymmetryChou <181240085@smail.nju.edu.cn> Date: Mon, 3 Nov 2025 14:00:16 +0800 Subject: [PATCH 33/40] =?UTF-8?q?=E6=9B=B4=E6=96=B0=20AbacusParser=20?= =?UTF-8?q?=E4=BB=A5=E6=94=AF=E6=8C=81=20MD=20=E5=92=8C=20RELAX=20?= =?UTF-8?q?=E6=A8=A1=E5=BC=8F=E4=B8=8B=E7=9A=84=E8=83=BD=E9=87=8F=E6=8F=90?= =?UTF-8?q?=E5=8F=96=EF=BC=8C=E5=B9=B6=E6=B7=BB=E5=8A=A0=E7=9B=B8=E5=BA=94?= =?UTF-8?q?=E7=9A=84=E6=B5=8B=E8=AF=95=E7=94=A8=E4=BE=8B?= MIME-Version: 1.0 Content-Type: text/plain; charset=UTF-8 Content-Transfer-Encoding: 8bit --- dftio/io/abacus/abacus_parser.py | 46 ++++++------------ test/test_abacus_energy.py | 82 ++++++++++++++++++++++++++++++++ 2 files changed, 96 insertions(+), 32 deletions(-) diff --git a/dftio/io/abacus/abacus_parser.py b/dftio/io/abacus/abacus_parser.py index c91b971..e556fb4 100644 --- a/dftio/io/abacus/abacus_parser.py +++ b/dftio/io/abacus/abacus_parser.py @@ -418,6 +418,10 @@ def _extract_energy_from_log(self, loglines, mode, nframes=None, dump_freq=1): """ Extract total energy from ABACUS log file. + For SCF/NSCF, extracts the final total energy. + For MD, extracts energies at each dump interval, filtering out unconverged frames. + For RELAX, extracts energies for the final converged structure. + Parameters ---------- loglines : list of str @@ -479,41 +483,19 @@ def _extract_energy_from_log(self, loglines, mode, nframes=None, dump_freq=1): return energy elif mode == "relax": - # For RELAX, extract energies synchronizing with coordinate frames - # Count coordinate frames first - ncoords = 0 - for line in loglines: - if len(line.split()) >= 2 and line.split()[1] == "COORDINATES": - ncoords += 1 - - if ncoords == 0: - return None - - # Extract energies + relax_success = False + # For RELAX, extract energy for the converged structures for line in loglines: - if line[1:14] == "final etot is": - # Add NaN for unconverged structures - while len(energy) < ncoords - 1: - energy.append(np.nan) - # Get energy for current structure + if "Relaxation is converged!" in line: + relax_success = True + if "!FINAL_ETOT_IS" in line: energy.append(float(line.split()[-2])) - # Delete trailing structures with no energy - while len(energy) < ncoords: - ncoords -= 1 - - energy = energy[:ncoords] - - # Filter out unconverged structures - energy_array = np.array(energy, dtype=np.float64) - valid_mask = ~np.isnan(energy_array) - - if not valid_mask.any(): - return None - - energy_array = energy_array[valid_mask] - return energy_array - + if relax_success and len(energy) > 0: + return np.array(energy, dtype=np.float64) + else: + raise ValueError("Relaxation did not converge or no energies found.") + else: return None diff --git a/test/test_abacus_energy.py b/test/test_abacus_energy.py index ca729d6..77e4c8c 100644 --- a/test/test_abacus_energy.py +++ b/test/test_abacus_energy.py @@ -127,8 +127,90 @@ def test_abacus_energy_write_lmdb(): print(f"LMDB format energy write test passed") +def test_abacus_md_energy(): + """Test energy extraction for MD calculation.""" + test_data_dir = os.path.join(os.path.dirname(__file__), "data", "abacus_md") + + parser = AbacusParser( + root=[test_data_dir], + prefix="" + ) + + # Test get_etot method + energy_data = parser.get_etot(idx=0) + + assert energy_data is not None, "Energy data should not be None" + assert _keys.TOTAL_ENERGY_KEY in energy_data, f"Energy data should contain {_keys.TOTAL_ENERGY_KEY}" + + energy = energy_data[_keys.TOTAL_ENERGY_KEY] + + # Check shape - should be [nframes,] for MD (11 frames in test data) + expected_nframes = 11 + assert energy.shape == (expected_nframes,), f"Expected shape ({expected_nframes},), got {energy.shape}" + + # Check dtype + assert energy.dtype == np.float64, f"Expected dtype float64, got {energy.dtype}" + + # Check first few energy values from the log file + expected_energies = np.array([ + -845.88136814, + -845.88023386, + -845.87688911, + -845.87146567, + -845.86416254, + -845.85525948, + -845.84511407, + -845.83414351, + -845.82280254, + -845.81156302, + -845.80089500 + ], dtype=np.float64) + + assert np.allclose(energy, expected_energies, atol=1e-5), \ + f"MD energies don't match expected values.\nExpected:\n{expected_energies}\nGot:\n{energy}" + + print(f"MD energy extraction test passed: {energy.shape[0]} frames extracted") + + +def test_abacus_relax_energy(): + """Test energy extraction for RELAX calculation.""" + test_data_dir = os.path.join(os.path.dirname(__file__), "data", "abacus_relax") + + parser = AbacusParser( + root=[test_data_dir], + prefix="" + ) + + # Test get_etot method + energy_data = parser.get_etot(idx=0) + + assert energy_data is not None, "Energy data should not be None" + assert _keys.TOTAL_ENERGY_KEY in energy_data, f"Energy data should contain {_keys.TOTAL_ENERGY_KEY}" + + energy = energy_data[_keys.TOTAL_ENERGY_KEY] + + # Check shape - should be [nframes,] for RELAX (4 frames in test data) + expected_nframes = 1 + assert energy.shape == (expected_nframes,), f"Expected shape ({expected_nframes},), got {energy.shape}" + + # Check dtype + assert energy.dtype == np.float64, f"Expected dtype float64, got {energy.dtype}" + + # Check energy values from the log file + expected_energies = np.array([ + -208.06746292 + ], dtype=np.float64) + + assert np.allclose(energy, expected_energies, atol=1e-5), \ + f"RELAX energies don't match expected values.\nExpected:\n{expected_energies}\nGot:\n{energy}" + + print(f"RELAX energy extraction test passed: {energy.shape[0]} frames extracted") + + if __name__ == "__main__": test_abacus_scf_energy() test_abacus_energy_write_dat() test_abacus_energy_write_lmdb() + test_abacus_md_energy() + test_abacus_relax_energy() print("\nAll energy extraction tests passed!") From ac561665c2e3ed846eb6b7c50ce68d6d64df348e Mon Sep 17 00:00:00 2001 From: AsymmetryChou <181240085@smail.nju.edu.cn> Date: Mon, 3 Nov 2025 22:09:00 +0800 Subject: [PATCH 34/40] =?UTF-8?q?=E5=9C=A8=E8=83=BD=E9=87=8F=E6=8F=90?= =?UTF-8?q?=E5=8F=96=E5=87=BD=E6=95=B0=E4=B8=AD=E6=B7=BB=E5=8A=A0=E5=85=B3?= =?UTF-8?q?=E4=BA=8E=20ABACUS=20=E7=89=88=E6=9C=AC=203.9.0=20=E7=9A=84?= =?UTF-8?q?=E9=AA=8C=E8=AF=81=E8=AF=B4=E6=98=8E?= MIME-Version: 1.0 Content-Type: text/plain; charset=UTF-8 Content-Transfer-Encoding: 8bit --- dftio/io/abacus/abacus_parser.py | 2 ++ 1 file changed, 2 insertions(+) diff --git a/dftio/io/abacus/abacus_parser.py b/dftio/io/abacus/abacus_parser.py index e556fb4..8f0e88e 100644 --- a/dftio/io/abacus/abacus_parser.py +++ b/dftio/io/abacus/abacus_parser.py @@ -418,6 +418,8 @@ def _extract_energy_from_log(self, loglines, mode, nframes=None, dump_freq=1): """ Extract total energy from ABACUS log file. + Note that this extractor is only validated for ABACUS versions 3.9.0. + For SCF/NSCF, extracts the final total energy. For MD, extracts energies at each dump interval, filtering out unconverged frames. For RELAX, extracts energies for the final converged structure. From 9b74469a4a47f914a324e9d56dca4a02c829f2da Mon Sep 17 00:00:00 2001 From: AsymmetryChou <181240085@smail.nju.edu.cn> Date: Wed, 5 Nov 2025 14:41:55 +0800 Subject: [PATCH 35/40] remove un-necessary nframe and change _extract_energy_from_log as static_method --- dftio/io/abacus/abacus_parser.py | 11 +++-------- 1 file changed, 3 insertions(+), 8 deletions(-) diff --git a/dftio/io/abacus/abacus_parser.py b/dftio/io/abacus/abacus_parser.py index 8f0e88e..56332f2 100644 --- a/dftio/io/abacus/abacus_parser.py +++ b/dftio/io/abacus/abacus_parser.py @@ -414,7 +414,8 @@ def transform(self, mat, l_lefts, l_rights): return block_lefts @ mat @ block_rights.T - def _extract_energy_from_log(self, loglines, mode, nframes=None, dump_freq=1): + @staticmethod + def _extract_energy_from_log(loglines, mode, dump_freq=1): """ Extract total energy from ABACUS log file. @@ -541,14 +542,8 @@ def get_etot(self, idx): dump_freq = int(line.split()[1]) break - # Get number of frames from dpdata system - nframes = None - if mode in ["md", "relax"]: - sys = self.raw_sys[idx] - nframes = sys.get_nframes() - # Extract energy - energy = self._extract_energy_from_log(loglines, mode, nframes, dump_freq) + energy = self._extract_energy_from_log(loglines, mode, dump_freq) if energy is None: return None From 7e5e07eb2305f4e6e0f4ff9688ee19af5010b092 Mon Sep 17 00:00:00 2001 From: AsymmetryChou <181240085@smail.nju.edu.cn> Date: Sun, 16 Nov 2025 20:37:57 +0800 Subject: [PATCH 36/40] change total_energy.npy as .dat format --- dftio/io/parse.py | 2 +- test/test_abacus_energy.py | 7 +++++-- 2 files changed, 6 insertions(+), 3 deletions(-) diff --git a/dftio/io/parse.py b/dftio/io/parse.py index 18fde43..c5a6487 100644 --- a/dftio/io/parse.py +++ b/dftio/io/parse.py @@ -271,7 +271,7 @@ def write_dat(self, idx, outroot, fmt='dat', eigenvalue=False, hamiltonian=False if hasattr(self, 'get_etot'): energy_data = self.get_etot(idx) if energy_data is not None: - np.save(os.path.join(out_dir, "total_energy.npy"), energy_data[_keys.TOTAL_ENERGY_KEY]) + np.savetxt(os.path.join(out_dir, "total_energy.dat"), energy_data[_keys.TOTAL_ENERGY_KEY]) else: log.warning(f"Failed to extract energy for structure {idx}") else: diff --git a/test/test_abacus_energy.py b/test/test_abacus_energy.py index 77e4c8c..2b508dc 100644 --- a/test/test_abacus_energy.py +++ b/test/test_abacus_energy.py @@ -65,12 +65,15 @@ def test_abacus_energy_write_dat(): # Check if energy file was created output_dir = os.path.join(tmpdir, parser.formula(idx=0) + ".0") - energy_file = os.path.join(output_dir, "total_energy.npy") + energy_file = os.path.join(output_dir, "total_energy.dat") assert os.path.exists(energy_file), f"Energy file should exist at {energy_file}" # Load and verify energy - loaded_energy = np.load(energy_file) + loaded_energy = np.loadtxt(energy_file) + # loadtxt returns scalar for single value, convert to array for consistency + if loaded_energy.ndim == 0: + loaded_energy = np.array([loaded_energy]) assert loaded_energy.shape == (1,), f"Expected shape (1,), got {loaded_energy.shape}" assert np.isclose(loaded_energy[0], -1879.7169812, atol=1e-5), \ f"Loaded energy doesn't match expected value" From 1ac08b05c8957e0072d0d624fcd256eb6d1d211e Mon Sep 17 00:00:00 2001 From: AsymmetryChou <181240085@smail.nju.edu.cn> Date: Sun, 16 Nov 2025 21:37:28 +0800 Subject: [PATCH 37/40] =?UTF-8?q?=E6=B7=BB=E5=8A=A0=E5=AF=B9=E6=9C=AA?= =?UTF-8?q?=E6=94=B6=E6=95=9B=E5=B8=A7=E7=9A=84=E6=94=AF=E6=8C=81=EF=BC=8C?= =?UTF-8?q?=E5=8C=85=E6=8B=AC=E5=9C=A8=E8=83=BD=E9=87=8F=E6=8F=90=E5=8F=96?= =?UTF-8?q?=E5=92=8C=E5=86=99=E5=85=A5=E8=BF=87=E7=A8=8B=E4=B8=AD=E8=AE=B0?= =?UTF-8?q?=E5=BD=95=E6=9C=AA=E6=94=B6=E6=95=9B=E5=B8=A7=E7=9A=84=E7=B4=A2?= =?UTF-8?q?=E5=BC=95?= MIME-Version: 1.0 Content-Type: text/plain; charset=UTF-8 Content-Transfer-Encoding: 8bit --- dftio/data/_keys.py | 1 + dftio/io/abacus/abacus_parser.py | 47 ++++++++++++----- dftio/io/parse.py | 37 +++++++++++-- test/test_abacus_energy.py | 90 ++++++++++++++++++++++++++++++++ 4 files changed, 159 insertions(+), 16 deletions(-) diff --git a/dftio/data/_keys.py b/dftio/data/_keys.py index 8ea7ecb..a761b32 100644 --- a/dftio/data/_keys.py +++ b/dftio/data/_keys.py @@ -103,6 +103,7 @@ PER_ATOM_ENERGY_KEY: Final[str] = "atomic_energy" TOTAL_ENERGY_KEY: Final[str] = "total_energy" +UNCONVERGED_FRAME_INDICES_KEY: Final[str] = "unconverged_frames" FORCE_KEY: Final[str] = "forces" PARTIAL_FORCE_KEY: Final[str] = "partial_forces" STRESS_KEY: Final[str] = "stress" diff --git a/dftio/io/abacus/abacus_parser.py b/dftio/io/abacus/abacus_parser.py index 56332f2..cad0b24 100644 --- a/dftio/io/abacus/abacus_parser.py +++ b/dftio/io/abacus/abacus_parser.py @@ -13,6 +13,9 @@ from dftio.data import _keys from dftio.register import Register import lmdb +import logging + +log = logging.getLogger(__name__) import pickle import shutil @@ -438,8 +441,11 @@ def _extract_energy_from_log(loglines, mode, dump_freq=1): Returns ------- - np.ndarray or None - Array of energies in eV, or None if extraction fails + tuple or None + Tuple of (energy_array, unconverged_indices) where: + - energy_array: np.ndarray of energies in eV (filtered, converged only for MD) + - unconverged_indices: list of frame indices that did not converge + Returns None if extraction fails """ energy = [] @@ -449,11 +455,11 @@ def _extract_energy_from_log(loglines, mode, dump_freq=1): if "final etot is" in line: # LTS version format: "final etot is eV" Etot = float(line.split()[-2]) - return np.array([Etot], dtype=np.float64) + return (np.array([Etot], dtype=np.float64), []) elif "TOTAL ENERGY" in line: # Develop version format Etot = float(line.split()[-2]) - return np.array([Etot], dtype=np.float64) + return (np.array([Etot], dtype=np.float64), []) elif "convergence has NOT been achieved!" in line or \ "convergence has not been achieved" in line: # SCF did not converge @@ -476,14 +482,18 @@ def _extract_energy_from_log(loglines, mode, dump_freq=1): if len(energy) == 0: return None - # Filter out unconverged frames (NaN values) + # Filter out unconverged frames (NaN values) and track their indices energy = np.array(energy, dtype=np.float64) valid_mask = ~np.isnan(energy) if not valid_mask.any(): return None + # Get indices of unconverged frames + unconverged_indices = np.where(~valid_mask)[0].tolist() + + # Filter to keep only converged frames energy = energy[valid_mask] - return energy + return (energy, unconverged_indices) elif mode == "relax": relax_success = False @@ -495,10 +505,11 @@ def _extract_energy_from_log(loglines, mode, dump_freq=1): energy.append(float(line.split()[-2])) if relax_success and len(energy) > 0: - return np.array(energy, dtype=np.float64) + return (np.array(energy, dtype=np.float64), []) else: + # raise error when relaxation did not converge or no energies found raise ValueError("Relaxation did not converge or no energies found.") - + else: return None @@ -514,8 +525,9 @@ def get_etot(self, idx): Returns ------- dict - Dictionary with _keys.TOTAL_ENERGY_KEY containing energy array. - Shape: [1,] for SCF/NSCF, [nframes,] for MD/RELAX. + Dictionary with: + - _keys.TOTAL_ENERGY_KEY: energy array (shape: [1,] for SCF/NSCF, [nframes,] for MD/RELAX) + - _keys.UNCONVERGED_FRAME_INDICES_KEY: list of unconverged frame indices (empty if all converged) Energy values are in eV. Returns None if energy extraction fails or structures are unconverged. """ @@ -543,12 +555,21 @@ def get_etot(self, idx): break # Extract energy - energy = self._extract_energy_from_log(loglines, mode, dump_freq) + result = self._extract_energy_from_log(loglines, mode, dump_freq) - if energy is None: + if result is None: return None - return {_keys.TOTAL_ENERGY_KEY: energy} + energy, unconverged_indices = result + + # Log warning if there are unconverged frames + if len(unconverged_indices) > 0: + log.warning(f"Energy extraction: frames {unconverged_indices} did not converge") + + return { + _keys.TOTAL_ENERGY_KEY: energy, + _keys.UNCONVERGED_FRAME_INDICES_KEY: unconverged_indices + } def get_abs_h0_folders(self, h0_root): # Build a map of all directory names to their full paths to avoid repeated os.walk calls diff --git a/dftio/io/parse.py b/dftio/io/parse.py index c5a6487..5625a56 100644 --- a/dftio/io/parse.py +++ b/dftio/io/parse.py @@ -272,6 +272,15 @@ def write_dat(self, idx, outroot, fmt='dat', eigenvalue=False, hamiltonian=False energy_data = self.get_etot(idx) if energy_data is not None: np.savetxt(os.path.join(out_dir, "total_energy.dat"), energy_data[_keys.TOTAL_ENERGY_KEY]) + + # Write unconverged frame indices if present + if _keys.UNCONVERGED_FRAME_INDICES_KEY in energy_data: + unconverged_indices = energy_data[_keys.UNCONVERGED_FRAME_INDICES_KEY] + if len(unconverged_indices) > 0: + with open(os.path.join(out_dir, "unconverged_frames.dat"), 'w') as f: + f.write("# Frame indices that did not converge during MD/RELAX\n") + for idx_frame in unconverged_indices: + f.write(f"{idx_frame}\n") else: log.warning(f"Failed to extract energy for structure {idx}") else: @@ -325,6 +334,21 @@ def write_lmdb(self, idx, outroot, eigenvalue: bool=False, hamiltonian: bool=Fal energy_data = None log.warning(f"Parser does not implement get_etot method") + # Build frame index mapping for energy data + # If there are unconverged frames, energy array will be shorter than n_frames + energy_frame_mapping = None + if energy and energy_data is not None: + unconverged_indices = energy_data.get(_keys.UNCONVERGED_FRAME_INDICES_KEY, []) + if len(unconverged_indices) > 0: + # Build mapping: structure_frame_idx -> energy_array_idx + energy_frame_mapping = {} + energy_idx = 0 + n_frames_total = structure[_keys.POSITIONS_KEY].shape[0] + for frame_idx in range(n_frames_total): + if frame_idx not in unconverged_indices: + energy_frame_mapping[frame_idx] = energy_idx + energy_idx += 1 + n_frames = structure[_keys.POSITIONS_KEY].shape[0] lmdb_env = lmdb.open(out_dir, map_size=1048576000000, lock=True) for nf in range(n_frames): @@ -340,13 +364,20 @@ def write_lmdb(self, idx, outroot, eigenvalue: bool=False, hamiltonian: bool=Fal if energy and energy_data is not None: # For single structure (SCF/NSCF), energy_data has shape [1,] - # For trajectories (MD/RELAX), energy_data has shape [nframes,] + # For trajectories (MD/RELAX), energy_data has shape [nframes,] or less if unconverged if energy_data[_keys.TOTAL_ENERGY_KEY].shape[0] == 1: # Single structure case data_dict[_keys.TOTAL_ENERGY_KEY] = energy_data[_keys.TOTAL_ENERGY_KEY][0] else: - # Trajectory case - data_dict[_keys.TOTAL_ENERGY_KEY] = energy_data[_keys.TOTAL_ENERGY_KEY][nf] + # Trajectory case - use mapping if unconverged frames exist + if energy_frame_mapping is not None: + if nf in energy_frame_mapping: + energy_idx = energy_frame_mapping[nf] + data_dict[_keys.TOTAL_ENERGY_KEY] = energy_data[_keys.TOTAL_ENERGY_KEY][energy_idx] + # else: skip energy for unconverged frames (don't add to data_dict) + else: + # No unconverged frames, direct indexing + data_dict[_keys.TOTAL_ENERGY_KEY] = energy_data[_keys.TOTAL_ENERGY_KEY][nf] if hamiltonian: data_dict["hamiltonian"] = ham[nf] diff --git a/test/test_abacus_energy.py b/test/test_abacus_energy.py index 2b508dc..fdc04ba 100644 --- a/test/test_abacus_energy.py +++ b/test/test_abacus_energy.py @@ -210,10 +210,100 @@ def test_abacus_relax_energy(): print(f"RELAX energy extraction test passed: {energy.shape[0]} frames extracted") +def test_abacus_unconverged_frames(): + """Test handling of unconverged MD frames.""" + from dftio.io.abacus.abacus_parser import AbacusParser + + # Create mock log lines for MD with unconverged frames + mock_loglines = [ + "Step 1\n", + " final etot is -100.0 eV\n", # Frame 0 - converged + "Step 2\n", + " final etot is -100.5 eV\n", # Frame 1 - converged + "Step 3\n", + " !! convergence has not been achieved\n", # Frame 2 - unconverged + "Step 4\n", + " final etot is -101.0 eV\n", # Frame 3 - converged + "Step 5\n", + " !! convergence has not been achieved\n", # Frame 4 - unconverged + "Step 6\n", + " final etot is -101.5 eV\n", # Frame 5 - converged + ] + + # Test _extract_energy_from_log method + result = AbacusParser._extract_energy_from_log(mock_loglines, mode="md", dump_freq=1) + + assert result is not None, "Result should not be None" + energy, unconverged_indices = result + + # Check that unconverged frames were filtered out + assert len(energy) == 4, f"Expected 4 converged frames, got {len(energy)}" + assert len(unconverged_indices) == 2, f"Expected 2 unconverged frames, got {len(unconverged_indices)}" + assert unconverged_indices == [2, 4], f"Expected unconverged indices [2, 4], got {unconverged_indices}" + + # Check energy values + expected_energies = np.array([-100.0, -100.5, -101.0, -101.5], dtype=np.float64) + assert np.allclose(energy, expected_energies, atol=1e-5), \ + f"Energy values don't match.\nExpected:\n{expected_energies}\nGot:\n{energy}" + + print(f"Unconverged frames test passed: {len(unconverged_indices)} unconverged frames detected at indices {unconverged_indices}") + + +def test_abacus_unconverged_write_dat(): + """Test writing unconverged frame indices to file.""" + import tempfile + from unittest.mock import Mock, patch + + test_data_dir = os.path.join(os.path.dirname(__file__), "data", "abacus_scf") + + parser = AbacusParser( + root=[test_data_dir], + prefix="" + ) + + # Mock get_etot to return data with unconverged frames + with tempfile.TemporaryDirectory() as tmpdir: + with patch.object(parser, 'get_etot') as mock_get_etot: + mock_get_etot.return_value = { + _keys.TOTAL_ENERGY_KEY: np.array([-100.0, -100.5], dtype=np.float64), + _keys.UNCONVERGED_FRAME_INDICES_KEY: [1, 3] + } + + parser.write( + idx=0, + outroot=tmpdir, + format="dat", + eigenvalue=False, + hamiltonian=False, + overlap=False, + density_matrix=False, + band_index_min=0, + energy=True + ) + + # Check if unconverged_frames.dat was created + output_dir = os.path.join(tmpdir, parser.formula(idx=0) + ".0") + unconverged_file = os.path.join(output_dir, "unconverged_frames.dat") + + assert os.path.exists(unconverged_file), f"Unconverged frames file should exist at {unconverged_file}" + + # Read and verify content + with open(unconverged_file, 'r') as f: + lines = f.readlines() + + # Skip comment line + indices = [int(line.strip()) for line in lines if not line.startswith('#')] + assert indices == [1, 3], f"Expected indices [1, 3], got {indices}" + + print(f"Unconverged frames write test passed: {unconverged_file} created with indices {indices}") + + if __name__ == "__main__": test_abacus_scf_energy() test_abacus_energy_write_dat() test_abacus_energy_write_lmdb() test_abacus_md_energy() test_abacus_relax_energy() + test_abacus_unconverged_frames() + test_abacus_unconverged_write_dat() print("\nAll energy extraction tests passed!") From d5573f7d3c5acf34c18c9ed6bbfbfc1f9db73b0d Mon Sep 17 00:00:00 2001 From: AsymmetryChou <181240085@smail.nju.edu.cn> Date: Sun, 16 Nov 2025 22:33:16 +0800 Subject: [PATCH 38/40] =?UTF-8?q?=E6=9B=B4=E6=96=B0=20AbacusParser=20?= =?UTF-8?q?=E6=96=87=E6=A1=A3=EF=BC=8C=E8=AF=A6=E7=BB=86=E8=AF=B4=E6=98=8E?= =?UTF-8?q?=E8=83=BD=E9=87=8F=E6=8F=90=E5=8F=96=E8=BF=94=E5=9B=9E=E5=80=BC?= =?UTF-8?q?=E5=92=8C=E6=9C=AA=E6=94=B6=E6=95=9B=E5=B8=A7=E7=9A=84=E5=A4=84?= =?UTF-8?q?=E7=90=86=E9=80=BB=E8=BE=91?= MIME-Version: 1.0 Content-Type: text/plain; charset=UTF-8 Content-Transfer-Encoding: 8bit --- dftio/io/abacus/abacus_parser.py | 25 +++++++++++++++++-------- 1 file changed, 17 insertions(+), 8 deletions(-) diff --git a/dftio/io/abacus/abacus_parser.py b/dftio/io/abacus/abacus_parser.py index cad0b24..817d9e3 100644 --- a/dftio/io/abacus/abacus_parser.py +++ b/dftio/io/abacus/abacus_parser.py @@ -434,8 +434,6 @@ def _extract_energy_from_log(loglines, mode, dump_freq=1): Lines from the log file mode : str Calculation mode (scf, nscf, md, relax) - nframes : int, optional - Expected number of frames (for MD/relax validation) dump_freq : int, optional Dump frequency for MD calculations (default: 1) @@ -443,9 +441,16 @@ def _extract_energy_from_log(loglines, mode, dump_freq=1): ------- tuple or None Tuple of (energy_array, unconverged_indices) where: - - energy_array: np.ndarray of energies in eV (filtered, converged only for MD) + - energy_array: np.ndarray of energies in eV + * SCF/NSCF: shape (1,) + * MD: energies for converged frames at dump intervals + * RELAX: energies for converged relaxation steps. - unconverged_indices: list of frame indices that did not converge - Returns None if extraction fails + (currently only used for MD). + + Returns None if extraction fails or all frames are unconverged. In RELAX + mode a ValueError is raised instead when relaxation does not converge or + no energies are found. """ energy = [] @@ -526,10 +531,14 @@ def get_etot(self, idx): ------- dict Dictionary with: - - _keys.TOTAL_ENERGY_KEY: energy array (shape: [1,] for SCF/NSCF, [nframes,] for MD/RELAX) - - _keys.UNCONVERGED_FRAME_INDICES_KEY: list of unconverged frame indices (empty if all converged) - Energy values are in eV. - Returns None if energy extraction fails or structures are unconverged. + - _keys.TOTAL_ENERGY_KEY: energy array in eV + * SCF/NSCF: shape (1,) + * MD/RELAX: length equals the number of converged frames at dump intervals. + - _keys.UNCONVERGED_FRAME_INDICES_KEY: list of unconverged frame indices + (empty if all frames converged). + Returns None if energy extraction fails or all frames are unconverged. + In RELAX mode, a ValueError is raised if relaxation did not converge or + no energies were found. """ mode = self.get_mode(idx) logfile = "running_" + mode + ".log" From dd216ce1c5e3890ea7515ba46dae92d7d32ecb9e Mon Sep 17 00:00:00 2001 From: AsymmetryChou <181240085@smail.nju.edu.cn> Date: Tue, 18 Nov 2025 14:27:12 +0800 Subject: [PATCH 39/40] Refactor: add _get_output_dir for general case --- dftio/io/abacus/abacus_parser.py | 99 ++++++++++++++++++++++++-------- 1 file changed, 75 insertions(+), 24 deletions(-) diff --git a/dftio/io/abacus/abacus_parser.py b/dftio/io/abacus/abacus_parser.py index 817d9e3..6aea1c1 100644 --- a/dftio/io/abacus/abacus_parser.py +++ b/dftio/io/abacus/abacus_parser.py @@ -14,6 +14,7 @@ from dftio.register import Register import lmdb import logging +import glob log = logging.getLogger(__name__) import pickle @@ -31,10 +32,59 @@ def __init__( super(AbacusParser, self).__init__(root, prefix) mode = self.get_mode(idx=0) if mode in ['nscf', "scf"]: - self.raw_sys = [dpdata.System(read(os.path.join(self.raw_datas[idx], "OUT.ABACUS", "STRU.cif")), fmt="ase/structure") for idx in range(len(self.raw_datas))] + self.raw_sys = [dpdata.System(read(os.path.join(self._get_output_dir(idx), "STRU.cif")), fmt="ase/structure") for idx in range(len(self.raw_datas))] else: self.raw_sys = [dpdata.LabeledSystem(self.raw_datas[idx], fmt='abacus/'+self.get_mode(idx)) for idx in range(len(self.raw_datas))] + def _get_output_dir(self, idx): + """ + Get the ABACUS output directory for a given index. + + First checks for 'OUT.ABACUS', and if not found, searches for directories + matching the pattern 'OUT.*' (e.g., 'OUT.suffix' when suffix is specified). + + Parameters + ---------- + idx : int + Index of the structure/trajectory + + Returns + ------- + str + Path to the output directory + + Raises + ------ + FileNotFoundError + If no suitable output directory is found + """ + base_path = self.raw_datas[idx] + + # First try the default OUT.ABACUS directory + out_abacus_path = os.path.join(base_path, "OUT.ABACUS") + if os.path.exists(out_abacus_path): + return out_abacus_path + + # If OUT.ABACUS doesn't exist, search for OUT.* pattern + search_pattern = os.path.join(base_path, "OUT.*") + out_dirs = glob.glob(search_pattern) + + # Filter to directories only + out_dirs = [d for d in out_dirs if os.path.isdir(d)] + + if len(out_dirs) == 0: + raise FileNotFoundError(f"No ABACUS output directory found in {base_path}. " + f"Looked for OUT.ABACUS or OUT.* pattern.") + elif len(out_dirs) == 1: + log.info(f"Using output directory: {out_dirs[0]} (OUT.ABACUS not found, using OUT.* pattern)") + return out_dirs[0] + else: + # If multiple directories found, prefer the one with most common suffixes + # or the one that was most recently modified + log.warning(f"Multiple output directories found: {out_dirs}. Using the most recently modified one.") + out_dirs.sort(key=os.path.getmtime, reverse=True) + return out_dirs[0] + # essential def get_structure(self, idx): sys = self.raw_sys[idx] @@ -49,7 +99,7 @@ def get_structure(self, idx): return structure def get_mode(self, idx): - with open(os.path.join(self.raw_datas[idx], "OUT.ABACUS", "INPUT"), 'r') as f: + with open(os.path.join(self._get_output_dir(idx), "INPUT"), 'r') as f: line = find_target_line(f, "calculation") assert line is not None, 'Cannot find "MODE" in log file' mode = line.split()[1] @@ -59,14 +109,14 @@ def get_mode(self, idx): # essential def get_eigenvalue(self, idx, band_index_min=0): - path = self.raw_datas[idx] mode = self.get_mode(idx) if mode in ["scf", "nscf"]: - assert os.path.exists(os.path.join(path, "OUT.ABACUS", "BANDS_1.dat")) - eigs = np.loadtxt(os.path.join(path, "OUT.ABACUS", "BANDS_1.dat"))[np.newaxis, :, 2+band_index_min:] - assert os.path.exists(os.path.join(path, "OUT.ABACUS", "kpoints")) + output_dir = self._get_output_dir(idx) + assert os.path.exists(os.path.join(output_dir, "BANDS_1.dat")) + eigs = np.loadtxt(os.path.join(output_dir, "BANDS_1.dat"))[np.newaxis, :, 2+band_index_min:] + assert os.path.exists(os.path.join(output_dir, "kpoints")) kpts = [] - with open(os.path.join(path, "OUT.ABACUS", "kpoints"), "r") as f: + with open(os.path.join(output_dir, "kpoints"), "r") as f: line = find_target_line(f, "nkstot now") nkstot = line.strip().split()[-1] line = find_target_line(f, "KPOINTS ") @@ -96,7 +146,7 @@ def get_basis(self, idx): mode = self.get_mode(idx) logfile = "running_"+mode+".log" sys = self.raw_sys[idx] - with open(os.path.join(self.raw_datas[idx], "OUT.ABACUS", logfile), 'r') as f: + with open(os.path.join(self._get_output_dir(idx), logfile), 'r') as f: orbital_types_dict = {} for index_type in range(len(sys.data["atom_numbs"])): tmp = find_target_line(f, "READING ATOM TYPE") @@ -137,9 +187,10 @@ def get_blocks(self, idx, hamiltonian=True, overlap=False, density_matrix=False) hamiltonian_dict, overlap_dict, density_matrix_dict = None, None, None sys = self.raw_sys[idx] nsites = sys.data["atom_types"].shape[0] - if os.path.exists(os.path.join(self.raw_datas[idx], "OUT.ABACUS", "hscsr.tgz")): - os.system(f"tar -xzf {os.path.join(self.raw_datas[idx], 'OUT.ABACUS', 'hscsr.tgz')} -C {os.path.join(self.raw_datas[idx])}") - with open(os.path.join(self.raw_datas[idx], "OUT.ABACUS", logfile), 'r') as f: + output_dir = self._get_output_dir(idx) + if os.path.exists(os.path.join(output_dir, "hscsr.tgz")): + os.system(f"tar -xzf {os.path.join(output_dir, 'hscsr.tgz')} -C {os.path.join(self.raw_datas[idx])}") + with open(os.path.join(output_dir, logfile), 'r') as f: site_norbits_dict = {} orbital_types_dict = {} for index_type in range(len(sys.data["atom_numbs"])): @@ -202,7 +253,7 @@ def get_blocks(self, idx, hamiltonian=True, overlap=False, density_matrix=False) if mode in ["scf", "nscf"]: if hamiltonian: hamiltonian_dict, tmp = self.parse_matrix( - matrix_path=os.path.join(self.raw_datas[idx], "OUT.ABACUS", "data-HR-sparse_SPIN0.csr"), + matrix_path=os.path.join(output_dir, "data-HR-sparse_SPIN0.csr"), nsites=nsites, site_norbits=site_norbits, orbital_types_dict=orbital_types_dict, @@ -215,7 +266,7 @@ def get_blocks(self, idx, hamiltonian=True, overlap=False, density_matrix=False) if overlap: overlap_dict, tmp = self.parse_matrix( - matrix_path=os.path.join(self.raw_datas[idx], "OUT.ABACUS", "data-SR-sparse_SPIN0.csr"), + matrix_path=os.path.join(output_dir, "data-SR-sparse_SPIN0.csr"), nsites=nsites, site_norbits=site_norbits, orbital_types_dict=orbital_types_dict, @@ -235,7 +286,7 @@ def get_blocks(self, idx, hamiltonian=True, overlap=False, density_matrix=False) if density_matrix: density_matrix_dict, tmp = self.parse_matrix( - matrix_path=os.path.join(self.raw_datas[idx], "OUT.ABACUS", "data-DMR-sparse_SPIN0.csr"), + matrix_path=os.path.join(output_dir, "data-DMR-sparse_SPIN0.csr"), nsites=nsites, site_norbits=site_norbits, orbital_types_dict=orbital_types_dict, @@ -251,9 +302,9 @@ def get_blocks(self, idx, hamiltonian=True, overlap=False, density_matrix=False) if hamiltonian: hamiltonian_dict = [] for i in range(sys.get_nframes()): - if os.path.exists(os.path.join(self.raw_datas[idx], "OUT.ABACUS", "matrix/")): + if os.path.exists(os.path.join(output_dir, "matrix/")): hamil, tmp = self.parse_matrix( - matrix_path=os.path.join(self.raw_datas[idx], "OUT.ABACUS", "matrix/"+str(i)+"_data-HR-sparse_SPIN0.csr"), + matrix_path=os.path.join(output_dir, "matrix/"+str(i)+"_data-HR-sparse_SPIN0.csr"), nsites=nsites, site_norbits=site_norbits, orbital_types_dict=orbital_types_dict, @@ -263,7 +314,7 @@ def get_blocks(self, idx, hamiltonian=True, overlap=False, density_matrix=False) ) else: hamil, tmp = self.parse_matrix( - matrix_path=os.path.join(self.raw_datas[idx], "OUT.ABACUS/data-HR-sparse_SPIN0.csr"), + matrix_path=os.path.join(output_dir, "data-HR-sparse_SPIN0.csr"), nsites=nsites, site_norbits=site_norbits, orbital_types_dict=orbital_types_dict, @@ -278,9 +329,9 @@ def get_blocks(self, idx, hamiltonian=True, overlap=False, density_matrix=False) if overlap: overlap_dict = [] for i in range(sys.get_nframes()): - if os.path.exists(os.path.join(self.raw_datas[idx], "OUT.ABACUS", "matrix/")): + if os.path.exists(os.path.join(output_dir, "matrix/")): ovp, tmp = self.parse_matrix( - matrix_path=os.path.join(self.raw_datas[idx], "OUT.ABACUS", "matrix/"+str(i)+"_data-SR-sparse_SPIN0.csr"), + matrix_path=os.path.join(output_dir, "matrix/"+str(i)+"_data-SR-sparse_SPIN0.csr"), nsites=nsites, site_norbits=site_norbits, orbital_types_dict=orbital_types_dict, @@ -290,7 +341,7 @@ def get_blocks(self, idx, hamiltonian=True, overlap=False, density_matrix=False) ) else: ovp, tmp = self.parse_matrix( - matrix_path=os.path.join(self.raw_datas[idx], "OUT.ABACUS/data-SR-sparse_SPIN0.csr"), + matrix_path=os.path.join(output_dir, "data-SR-sparse_SPIN0.csr"), nsites=nsites, site_norbits=site_norbits, orbital_types_dict=orbital_types_dict, @@ -312,9 +363,9 @@ def get_blocks(self, idx, hamiltonian=True, overlap=False, density_matrix=False) if density_matrix: density_matrix_dict = [] for i in range(sys.get_nframes()): - if os.path.exists(os.path.join(self.raw_datas[idx], "OUT.ABACUS", "matrix/")): + if os.path.exists(os.path.join(output_dir, "matrix/")): dm, tmp = self.parse_matrix( - matrix_path=os.path.join(self.raw_datas[idx], "OUT.ABACUS", "matrix/"+str(i)+"_data-DMR-sparse_SPIN0.csr"), + matrix_path=os.path.join(output_dir, "matrix/"+str(i)+"_data-DMR-sparse_SPIN0.csr"), nsites=nsites, site_norbits=site_norbits, orbital_types_dict=orbital_types_dict, @@ -324,7 +375,7 @@ def get_blocks(self, idx, hamiltonian=True, overlap=False, density_matrix=False) ) else: dm, tmp = self.parse_matrix( - matrix_path=os.path.join(self.raw_datas[idx], "OUT.ABACUS/data-DMR-sparse_SPIN0.csr"), + matrix_path=os.path.join(output_dir, "data-DMR-sparse_SPIN0.csr"), nsites=nsites, site_norbits=site_norbits, orbital_types_dict=orbital_types_dict, @@ -542,7 +593,7 @@ def get_etot(self, idx): """ mode = self.get_mode(idx) logfile = "running_" + mode + ".log" - logpath = os.path.join(self.raw_datas[idx], "OUT.ABACUS", logfile) + logpath = os.path.join(self._get_output_dir(idx), logfile) # Check if log file exists if not os.path.exists(logpath): From 8852590be192744c62ba7b6125d3fda08ff2e1f4 Mon Sep 17 00:00:00 2001 From: AsymmetryChou <181240085@smail.nju.edu.cn> Date: Tue, 18 Nov 2025 14:41:07 +0800 Subject: [PATCH 40/40] replace subprocee with os.system for safer operation --- dftio/io/abacus/abacus_parser.py | 8 ++++++-- 1 file changed, 6 insertions(+), 2 deletions(-) diff --git a/dftio/io/abacus/abacus_parser.py b/dftio/io/abacus/abacus_parser.py index 6aea1c1..82cd37c 100644 --- a/dftio/io/abacus/abacus_parser.py +++ b/dftio/io/abacus/abacus_parser.py @@ -19,7 +19,7 @@ log = logging.getLogger(__name__) import pickle import shutil - +import subprocess @ParserRegister.register("abacus") class AbacusParser(Parser): @@ -189,7 +189,11 @@ def get_blocks(self, idx, hamiltonian=True, overlap=False, density_matrix=False) nsites = sys.data["atom_types"].shape[0] output_dir = self._get_output_dir(idx) if os.path.exists(os.path.join(output_dir, "hscsr.tgz")): - os.system(f"tar -xzf {os.path.join(output_dir, 'hscsr.tgz')} -C {os.path.join(self.raw_datas[idx])}") + # os.system(f"tar -xzf {os.path.join(output_dir, 'hscsr.tgz')} -C {os.path.join(self.raw_datas[idx])}") + subprocess.run( + ["tar", "-xzf", os.path.join(output_dir, 'hscsr.tgz'), "-C", os.path.join(self.raw_datas[idx])], + check=True + ) with open(os.path.join(output_dir, logfile), 'r') as f: site_norbits_dict = {} orbital_types_dict = {}

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