pyscf 2.6.2__py3-none-macosx_11_0_arm64.whl → 2.8.0__py3-none-macosx_11_0_arm64.whl

This diff represents the content of publicly available package versions that have been released to one of the supported registries. The information contained in this diff is provided for informational purposes only and reflects changes between package versions as they appear in their respective public registries.
Files changed (360) hide show
  1. pyscf/__init__.py +2 -2
  2. pyscf/adc/__init__.py +3 -8
  3. pyscf/adc/dfadc.py +22 -6
  4. pyscf/adc/radc.py +106 -15
  5. pyscf/adc/radc_amplitudes.py +7 -1
  6. pyscf/adc/radc_ao2mo.py +4 -2
  7. pyscf/adc/radc_ea.py +524 -8
  8. pyscf/adc/radc_ip.py +492 -60
  9. pyscf/adc/radc_ip_cvs.py +4 -2
  10. pyscf/adc/uadc.py +116 -27
  11. pyscf/adc/uadc_amplitudes.py +215 -20
  12. pyscf/adc/uadc_ao2mo.py +30 -9
  13. pyscf/adc/uadc_ea.py +34 -44
  14. pyscf/adc/uadc_ip.py +9 -4
  15. pyscf/adc/uadc_ip_cvs.py +4 -1
  16. pyscf/agf2/__init__.py +2 -2
  17. pyscf/agf2/aux_space.py +1 -1
  18. pyscf/agf2/chkfile.py +1 -1
  19. pyscf/ao2mo/__init__.py +13 -2
  20. pyscf/ao2mo/_ao2mo.py +10 -1
  21. pyscf/ao2mo/incore.py +3 -0
  22. pyscf/ao2mo/nrr_outcore.py +2 -2
  23. pyscf/ao2mo/outcore.py +9 -7
  24. pyscf/ao2mo/r_outcore.py +2 -2
  25. pyscf/cc/__init__.py +21 -3
  26. pyscf/cc/bccd.py +0 -46
  27. pyscf/cc/ccsd.py +29 -13
  28. pyscf/cc/ccsd_rdm.py +6 -1
  29. pyscf/cc/gccsd.py +2 -2
  30. pyscf/cc/uccsd.py +7 -7
  31. pyscf/cc/uccsd_rdm.py +2 -2
  32. pyscf/data/elements.py +1 -1
  33. pyscf/df/__init__.py +2 -1
  34. pyscf/df/addons.py +79 -51
  35. pyscf/df/autoaux.py +195 -0
  36. pyscf/df/df.py +5 -1
  37. pyscf/df/df_jk.py +27 -25
  38. pyscf/df/grad/casscf.py +0 -41
  39. pyscf/df/grad/rhf.py +31 -1
  40. pyscf/df/hessian/rhf.py +2 -10
  41. pyscf/df/hessian/rks.py +1 -7
  42. pyscf/df/hessian/uhf.py +3 -13
  43. pyscf/df/hessian/uks.py +1 -8
  44. pyscf/df/incore.py +18 -6
  45. pyscf/df/outcore.py +6 -6
  46. pyscf/dft/dks.py +1 -1
  47. pyscf/dft/gks.py +25 -21
  48. pyscf/dft/libxc.py +91 -645
  49. pyscf/dft/numint.py +40 -19
  50. pyscf/dft/radi.py +48 -7
  51. pyscf/dft/rks.py +29 -25
  52. pyscf/dft/roks.py +7 -1
  53. pyscf/dft/uks.py +34 -25
  54. pyscf/dft/xc_deriv.py +1 -1
  55. pyscf/dft/xcfun.py +53 -2
  56. pyscf/eph/eph_fd.py +1 -1
  57. pyscf/eph/rhf.py +6 -36
  58. pyscf/eph/rks.py +0 -4
  59. pyscf/eph/uhf.py +1 -7
  60. pyscf/eph/uks.py +1 -7
  61. pyscf/fci/addons.py +117 -2
  62. pyscf/fci/cistring.py +1 -1
  63. pyscf/fci/direct_nosym.py +3 -3
  64. pyscf/fci/direct_spin0_symm.py +22 -43
  65. pyscf/fci/direct_spin1.py +65 -10
  66. pyscf/fci/direct_spin1_symm.py +49 -14
  67. pyscf/fci/direct_uhf.py +4 -4
  68. pyscf/fci/selected_ci_symm.py +1 -1
  69. pyscf/grad/ccsd.py +3 -7
  70. pyscf/grad/ccsd_slow.py +2 -3
  71. pyscf/grad/lagrange.py +11 -3
  72. pyscf/grad/mp2.py +13 -4
  73. pyscf/grad/sacasscf.py +1 -1
  74. pyscf/grad/tdrks.py +1 -1
  75. pyscf/grad/uccsd.py +3 -7
  76. pyscf/grad/ump2.py +2 -4
  77. pyscf/gto/basis/__init__.py +17 -4
  78. pyscf/gto/basis/bse.py +68 -15
  79. pyscf/gto/basis/def2-mtzvp.dat +4719 -0
  80. pyscf/gto/basis/def2-mtzvpp.dat +4739 -0
  81. pyscf/gto/basis/dyall-basis/__init__.py +0 -0
  82. pyscf/gto/basis/dyall-basis/dyall_2zp.py +6492 -0
  83. pyscf/gto/basis/dyall-basis/dyall_3zp.py +8343 -0
  84. pyscf/gto/basis/dyall-basis/dyall_4zp.py +10055 -0
  85. pyscf/gto/basis/dyall-basis/dyall_aae2z.py +1818 -0
  86. pyscf/gto/basis/dyall-basis/dyall_aae3z.py +2521 -0
  87. pyscf/gto/basis/dyall-basis/dyall_aae4z.py +3351 -0
  88. pyscf/gto/basis/dyall-basis/dyall_acv2z.py +1790 -0
  89. pyscf/gto/basis/dyall-basis/dyall_acv3z.py +2417 -0
  90. pyscf/gto/basis/dyall-basis/dyall_acv4z.py +3085 -0
  91. pyscf/gto/basis/dyall-basis/dyall_ae2z.py +6619 -0
  92. pyscf/gto/basis/dyall-basis/dyall_ae3z.py +9027 -0
  93. pyscf/gto/basis/dyall-basis/dyall_ae4z.py +11839 -0
  94. pyscf/gto/basis/dyall-basis/dyall_av2z.py +1742 -0
  95. pyscf/gto/basis/dyall-basis/dyall_av3z.py +2318 -0
  96. pyscf/gto/basis/dyall-basis/dyall_av4z.py +2905 -0
  97. pyscf/gto/basis/dyall-basis/dyall_cv2z.py +6558 -0
  98. pyscf/gto/basis/dyall-basis/dyall_cv3z.py +8767 -0
  99. pyscf/gto/basis/dyall-basis/dyall_cv4z.py +11098 -0
  100. pyscf/gto/basis/dyall-basis/dyall_v2z.py +6472 -0
  101. pyscf/gto/basis/dyall-basis/dyall_v3z.py +8539 -0
  102. pyscf/gto/basis/dyall-basis/dyall_v4z.py +10658 -0
  103. pyscf/gto/basis/ma-def2-qzvp.dat +5959 -0
  104. pyscf/gto/basis/ma-def2-qzvpp.dat +6195 -0
  105. pyscf/gto/basis/ma-def2-svp.dat +3504 -0
  106. pyscf/gto/basis/ma-def2-svpp.dat +3504 -0
  107. pyscf/gto/basis/ma-def2-tzvp.dat +4347 -0
  108. pyscf/gto/basis/ma-def2-tzvpp.dat +4549 -0
  109. pyscf/gto/basis/parse_cp2k.py +8 -7
  110. pyscf/gto/basis/parse_cp2k_pp.py +1 -1
  111. pyscf/gto/basis/parse_nwchem.py +26 -11
  112. pyscf/gto/basis/parse_nwchem_ecp.py +2 -1
  113. pyscf/gto/basis/sap_grasp_large.dat +2438 -0
  114. pyscf/gto/basis/sap_grasp_small.dat +1434 -0
  115. pyscf/gto/eval_gto.py +1 -1
  116. pyscf/gto/ft_ao.py +6 -6
  117. pyscf/gto/mole.py +123 -71
  118. pyscf/gto/moleintor.py +1 -1
  119. pyscf/gw/gw_ac.py +2 -2
  120. pyscf/gw/gw_cd.py +2 -2
  121. pyscf/gw/rpa.py +135 -246
  122. pyscf/gw/ugw_ac.py +2 -2
  123. pyscf/gw/urpa.py +80 -131
  124. pyscf/hessian/rhf.py +30 -128
  125. pyscf/hessian/rks.py +1 -6
  126. pyscf/hessian/uhf.py +28 -138
  127. pyscf/hessian/uks.py +1 -8
  128. pyscf/lib/CMakeLists.txt +6 -2
  129. pyscf/lib/ao2mo/nr_ao2mo.c +1 -1
  130. pyscf/lib/ao2mo/nrr_ao2mo.c +1 -1
  131. pyscf/lib/ao2mo/r_ao2mo.c +1 -1
  132. pyscf/lib/cc/ccsd_pack.c +1 -1
  133. pyscf/lib/cc/ccsd_t.c +6 -6
  134. pyscf/lib/cc/uccsd_t.c +4 -4
  135. pyscf/lib/config.h +0 -1
  136. pyscf/lib/config.h.in +0 -1
  137. pyscf/lib/deps/include/XCFun/XCFunExport.h +1 -0
  138. pyscf/lib/deps/include/xc.h +28 -18
  139. pyscf/lib/deps/include/xc_funcs.h +50 -2
  140. pyscf/lib/deps/include/xc_version.h +3 -3
  141. pyscf/lib/deps/lib/libcint.6.dylib +0 -0
  142. pyscf/lib/deps/lib/{libxc.12.dylib → libxc.15.dylib} +0 -0
  143. pyscf/lib/deps/lib/libxcfun.2.dylib +0 -0
  144. pyscf/lib/dft/grid_common.c +1 -1
  145. pyscf/lib/dft/libxc_itrf.c +10 -7
  146. pyscf/lib/dft/nr_numint_sparse.c +3 -3
  147. pyscf/lib/dft/xcfun_itrf.c +1 -1
  148. pyscf/lib/diis.py +2 -2
  149. pyscf/lib/exceptions.py +6 -0
  150. pyscf/lib/gto/fill_grids_int2c.c +11 -9
  151. pyscf/lib/gto/fill_int2e.c +7 -5
  152. pyscf/lib/gto/fill_r_4c.c +1 -1
  153. pyscf/lib/gto/ft_ao.c +1 -1
  154. pyscf/lib/gto/ft_ao.h +1 -1
  155. pyscf/lib/gto/gto.h +2 -2
  156. pyscf/lib/gto/nr_ecp.c +3 -2
  157. pyscf/lib/libagf2.dylib +0 -0
  158. pyscf/lib/libao2mo.dylib +0 -0
  159. pyscf/lib/libcc.dylib +0 -0
  160. pyscf/lib/libcgto.dylib +0 -0
  161. pyscf/lib/libcvhf.dylib +0 -0
  162. pyscf/lib/libdft.dylib +0 -0
  163. pyscf/lib/libfci.dylib +0 -0
  164. pyscf/lib/libmcscf.dylib +0 -0
  165. pyscf/lib/libmp.dylib +0 -0
  166. pyscf/lib/libnp_helper.dylib +0 -0
  167. pyscf/lib/libpbc.dylib +0 -0
  168. pyscf/lib/libri.dylib +0 -0
  169. pyscf/lib/libxc_itrf.dylib +0 -0
  170. pyscf/lib/libxcfun_itrf.dylib +0 -0
  171. pyscf/lib/linalg_helper.py +117 -198
  172. pyscf/lib/logger.py +2 -1
  173. pyscf/lib/mcscf/fci_contract.c +10 -3
  174. pyscf/lib/misc.py +63 -22
  175. pyscf/lib/mp/CMakeLists.txt +22 -0
  176. pyscf/lib/mp/mp2.c +518 -0
  177. pyscf/lib/mp/mp2.h +44 -0
  178. pyscf/lib/np_helper/CMakeLists.txt +1 -1
  179. pyscf/lib/np_helper/imatcopy.c +360 -0
  180. pyscf/lib/np_helper/np_helper.c +94 -0
  181. pyscf/lib/np_helper/np_helper.h +26 -0
  182. pyscf/lib/numpy_helper.py +195 -11
  183. pyscf/lib/pbc/nr_direct.c +2 -7
  184. pyscf/lib/pbc/nr_ecp.c +10 -3
  185. pyscf/lib/pbc/pbc.h +1 -1
  186. pyscf/lib/vhf/fblas.h +3 -0
  187. pyscf/lib/vhf/nr_sgx_direct.c +8 -6
  188. pyscf/lib/vhf/nr_sr_vhf.c +8 -12
  189. pyscf/lib/vhf/optimizer.c +2 -2
  190. pyscf/lib/vhf/rkb_screen.c +139 -0
  191. pyscf/lo/iao.py +1 -1
  192. pyscf/lo/ibo.py +3 -3
  193. pyscf/lo/pipek_jacobi.py +1 -1
  194. pyscf/mcscf/__init__.py +2 -2
  195. pyscf/mcscf/addons.py +3 -3
  196. pyscf/mcscf/apc.py +2 -2
  197. pyscf/mcscf/casci.py +13 -7
  198. pyscf/mcscf/chkfile.py +69 -41
  199. pyscf/mcscf/dmet_cas.py +2 -2
  200. pyscf/mcscf/mc1step.py +72 -44
  201. pyscf/mcscf/newton_casscf.py +5 -5
  202. pyscf/mcscf/ucasci.py +1 -1
  203. pyscf/mcscf/umc1step.py +49 -28
  204. pyscf/md/integrators.py +3 -3
  205. pyscf/mp/__init__.py +1 -0
  206. pyscf/mp/dfmp2.py +498 -59
  207. pyscf/mp/dfmp2_native.py +11 -1
  208. pyscf/mp/dfmp2_slow.py +133 -0
  209. pyscf/mp/dfump2.py +672 -0
  210. pyscf/mp/dfump2_native.py +9 -0
  211. pyscf/mp/dfump2_slow.py +161 -0
  212. pyscf/mp/gmp2.py +6 -47
  213. pyscf/mp/mp2.py +25 -10
  214. pyscf/mp/ump2.py +30 -24
  215. pyscf/pbc/adc/kadc_rhf.py +1 -1
  216. pyscf/pbc/adc/kadc_rhf_amplitudes.py +2 -2
  217. pyscf/pbc/ao2mo/eris.py +1 -1
  218. pyscf/pbc/cc/kccsd_rhf.py +3 -3
  219. pyscf/pbc/cc/kccsd_t_rhf.py +2 -2
  220. pyscf/pbc/ci/kcis_rhf.py +2 -2
  221. pyscf/pbc/df/aft.py +8 -9
  222. pyscf/pbc/df/aft_ao2mo.py +1 -1
  223. pyscf/pbc/df/df.py +85 -12
  224. pyscf/pbc/df/df_jk.py +6 -2
  225. pyscf/pbc/df/fft.py +9 -5
  226. pyscf/pbc/df/fft_ao2mo.py +4 -0
  227. pyscf/pbc/df/fft_jk.py +18 -10
  228. pyscf/pbc/df/ft_ao.py +4 -3
  229. pyscf/pbc/df/gdf_builder.py +5 -4
  230. pyscf/pbc/df/incore.py +2 -2
  231. pyscf/pbc/df/mdf.py +6 -3
  232. pyscf/pbc/df/mdf_jk.py +2 -1
  233. pyscf/pbc/df/outcore.py +10 -10
  234. pyscf/pbc/df/rsdf.py +2 -2
  235. pyscf/pbc/df/rsdf_builder.py +13 -8
  236. pyscf/pbc/df/rsdf_helper.py +6 -6
  237. pyscf/pbc/df/rsdf_jk.py +2 -1
  238. pyscf/pbc/dft/cdft.py +5 -5
  239. pyscf/pbc/dft/gen_grid.py +3 -2
  240. pyscf/pbc/dft/gks.py +14 -3
  241. pyscf/pbc/dft/kgks.py +15 -4
  242. pyscf/pbc/dft/krks.py +28 -10
  243. pyscf/pbc/dft/krks_ksymm.py +21 -9
  244. pyscf/pbc/dft/krkspu.py +1 -30
  245. pyscf/pbc/dft/krkspu_ksymm.py +0 -30
  246. pyscf/pbc/dft/kuks.py +30 -13
  247. pyscf/pbc/dft/kuks_ksymm.py +22 -10
  248. pyscf/pbc/dft/kukspu.py +0 -27
  249. pyscf/pbc/dft/kukspu_ksymm.py +0 -30
  250. pyscf/pbc/dft/multigrid/multigrid.py +36 -33
  251. pyscf/pbc/dft/multigrid/multigrid_pair.py +7 -2
  252. pyscf/pbc/dft/multigrid/pp.py +1 -1
  253. pyscf/pbc/dft/numint.py +56 -31
  254. pyscf/pbc/dft/rks.py +16 -24
  255. pyscf/pbc/dft/uks.py +21 -4
  256. pyscf/pbc/eph/eph_fd.py +1 -1
  257. pyscf/pbc/geomopt/geometric_solver.py +1 -1
  258. pyscf/pbc/gto/_pbcintor.py +1 -0
  259. pyscf/pbc/gto/cell.py +194 -23
  260. pyscf/pbc/gto/ecp.py +12 -12
  261. pyscf/pbc/gto/eval_gto.py +3 -3
  262. pyscf/pbc/gto/neighborlist.py +4 -1
  263. pyscf/pbc/gto/pseudo/pp.py +1 -1
  264. pyscf/pbc/gw/krgw_ac.py +4 -4
  265. pyscf/pbc/gw/krgw_cd.py +4 -4
  266. pyscf/pbc/gw/kugw_ac.py +3 -3
  267. pyscf/pbc/lib/kpts_helper.py +4 -3
  268. pyscf/pbc/lib/linalg_helper.py +1 -1
  269. pyscf/pbc/mp/kmp2.py +1 -1
  270. pyscf/pbc/mpitools/mpi.py +1 -1
  271. pyscf/pbc/scf/_response_functions.py +141 -34
  272. pyscf/pbc/scf/addons.py +15 -11
  273. pyscf/pbc/scf/cphf.py +1 -1
  274. pyscf/pbc/scf/ghf.py +1 -1
  275. pyscf/pbc/scf/hf.py +21 -32
  276. pyscf/pbc/scf/kghf.py +33 -29
  277. pyscf/pbc/scf/khf.py +103 -29
  278. pyscf/pbc/scf/khf_ksymm.py +15 -1
  279. pyscf/pbc/scf/krohf.py +5 -7
  280. pyscf/pbc/scf/kuhf.py +54 -23
  281. pyscf/pbc/scf/kuhf_ksymm.py +1 -1
  282. pyscf/pbc/scf/rsjk.py +14 -10
  283. pyscf/pbc/scf/scfint.py +1 -1
  284. pyscf/pbc/scf/stability.py +27 -15
  285. pyscf/pbc/scf/uhf.py +3 -1
  286. pyscf/pbc/symm/symmetry.py +2 -2
  287. pyscf/pbc/tdscf/krhf.py +238 -154
  288. pyscf/pbc/tdscf/krks.py +1 -45
  289. pyscf/pbc/tdscf/kuhf.py +319 -171
  290. pyscf/pbc/tdscf/kuks.py +0 -56
  291. pyscf/pbc/tdscf/rhf.py +116 -3
  292. pyscf/pbc/tdscf/rks.py +2 -1
  293. pyscf/pbc/tdscf/uhf.py +214 -1
  294. pyscf/pbc/tdscf/uks.py +2 -1
  295. pyscf/pbc/tools/k2gamma.py +20 -6
  296. pyscf/pbc/tools/lattice.py +3 -3
  297. pyscf/pbc/tools/pbc.py +111 -91
  298. pyscf/pbc/tools/pyscf_ase.py +0 -1
  299. pyscf/pbc/tools/pywannier90.py +1 -1
  300. pyscf/qmmm/mm_mole.py +1 -1
  301. pyscf/scf/_response_functions.py +87 -46
  302. pyscf/scf/_vhf.py +15 -10
  303. pyscf/scf/addons.py +29 -15
  304. pyscf/scf/cphf.py +14 -52
  305. pyscf/scf/dhf.py +121 -38
  306. pyscf/scf/dispersion.py +10 -9
  307. pyscf/scf/ghf.py +25 -13
  308. pyscf/scf/ghf_symm.py +2 -2
  309. pyscf/scf/hf.py +262 -30
  310. pyscf/scf/rohf.py +37 -5
  311. pyscf/scf/stability.py +142 -112
  312. pyscf/scf/ucphf.py +21 -16
  313. pyscf/scf/uhf.py +104 -61
  314. pyscf/sgx/sgx.py +1 -1
  315. pyscf/sgx/sgx_jk.py +4 -4
  316. pyscf/solvent/__init__.py +2 -2
  317. pyscf/solvent/_attach_solvent.py +2 -0
  318. pyscf/solvent/_ddcosmo_tdscf_grad.py +1 -1
  319. pyscf/solvent/cosmors.py +366 -0
  320. pyscf/solvent/ddcosmo.py +1 -1
  321. pyscf/solvent/pcm.py +4 -4
  322. pyscf/solvent/pol_embed.py +1 -1
  323. pyscf/solvent/smd.py +5 -3
  324. pyscf/soscf/ciah.py +3 -11
  325. pyscf/soscf/newton_ah.py +5 -2
  326. pyscf/symm/__init__.py +1 -1
  327. pyscf/symm/addons.py +5 -5
  328. pyscf/symm/geom.py +1 -5
  329. pyscf/tdscf/_lr_eig.py +1002 -0
  330. pyscf/tdscf/dhf.py +84 -87
  331. pyscf/tdscf/dks.py +0 -4
  332. pyscf/tdscf/ghf.py +139 -127
  333. pyscf/tdscf/gks.py +27 -25
  334. pyscf/tdscf/rhf.py +194 -147
  335. pyscf/tdscf/rks.py +26 -22
  336. pyscf/tdscf/uhf.py +166 -118
  337. pyscf/tdscf/uks.py +32 -31
  338. pyscf/tools/fcidump.py +3 -0
  339. pyscf/tools/qcschema.py +265 -0
  340. pyscf/x2c/sfx2c1e.py +1 -1
  341. pyscf/x2c/tdscf.py +41 -41
  342. pyscf/x2c/x2c.py +15 -11
  343. {pyscf-2.6.2.dist-info → pyscf-2.8.0.dist-info}/METADATA +39 -36
  344. {pyscf-2.6.2.dist-info → pyscf-2.8.0.dist-info}/NOTICE +14 -1
  345. {pyscf-2.6.2.dist-info → pyscf-2.8.0.dist-info}/RECORD +348 -316
  346. {pyscf-2.6.2.dist-info → pyscf-2.8.0.dist-info}/WHEEL +1 -1
  347. pyscf/dft/gen_libxc_param.py +0 -35
  348. pyscf/dft/gen_xcfun_param.py +0 -209
  349. pyscf/pbc/tdscf/kproxy.py +0 -189
  350. pyscf/pbc/tdscf/kproxy_supercell.py +0 -664
  351. pyscf/pbc/tdscf/krhf_slow.py +0 -300
  352. pyscf/pbc/tdscf/krhf_slow_gamma.py +0 -175
  353. pyscf/pbc/tdscf/krhf_slow_supercell.py +0 -250
  354. pyscf/pbc/tdscf/proxy.py +0 -39
  355. pyscf/pbc/tdscf/rhf_slow.py +0 -35
  356. pyscf/tdscf/common_slow.py +0 -799
  357. pyscf/tdscf/proxy.py +0 -258
  358. pyscf/tdscf/rhf_slow.py +0 -181
  359. {pyscf-2.6.2.dist-info → pyscf-2.8.0.dist-info}/LICENSE +0 -0
  360. {pyscf-2.6.2.dist-info → pyscf-2.8.0.dist-info}/top_level.txt +0 -0
pyscf/gto/basis/ma-def2-svpp.dat ADDED
@@ -0,0 +1,3504 @@
1
+ BASIS "ao basis" PRINT
2
+ #BASIS SET: (4s) -> [2s]
3
+ H S
4
+ 13.010701000 0.019682158
5
+ 1.962257200 0.137965240
6
+ 0.444537960 0.478319350
7
+ H S
8
+ 0.121949620 1.000000000
9
+ #BASIS SET: (5s,2p) -> [3s,2p]
10
+ He S
11
+ 38.354936737 0.023814289
12
+ 5.768908148 0.154909068
13
+ 1.239940704 0.469980966
14
+ He S
15
+ 0.297578160 1.000000000
16
+ He S
17
+ 0.099192720 1.000000000
18
+ He P
19
+ 1.000000000 1.000000000
20
+ He P
21
+ 0.333333333 1.000000000
22
+ #BASIS SET: (8s,4p) -> [4s,3p]
23
+ Li S
24
+ 266.277855160 0.006492015
25
+ 40.069783447 0.047747863
26
+ 9.055994439 0.202687961
27
+ 2.450300905 0.486065748
28
+ 0.722095719 0.436269780
29
+ Li S
30
+ 0.052810885 1.000000000
31
+ Li S
32
+ 0.020960949 1.000000000
33
+ Li S
34
+ 0.006986983 1.000000000
35
+ Li P
36
+ 1.450000000 0.258600000
37
+ 0.300000000 1.000000000
38
+ Li P
39
+ 0.082000000 1.000000000
40
+ Li P
41
+ 0.027333333 1.000000000
42
+ #BASIS SET: (8s,5p) -> [4s,3p]
43
+ Be S
44
+ 515.186161250 0.005561531
45
+ 77.511037595 0.041190068
46
+ 17.552481693 0.179133781
47
+ 4.802894060 0.447367165
48
+ 1.451621432 0.420095819
49
+ Be S
50
+ 0.132816336 1.000000000
51
+ Be S
52
+ 0.045837372 1.000000000
53
+ Be S
54
+ 0.015279124 1.000000000
55
+ Be P
56
+ 3.631691715 -0.029033998
57
+ 0.716956944 -0.168778540
58
+ 0.195419329 -0.514034196
59
+ Be P
60
+ 0.060515466 1.000000000
61
+ Be P
62
+ 0.020171822 1.000000000
63
+ #BASIS SET: (8s,5p,1d) -> [4s,3p,1d]
64
+ B S
65
+ 839.318300860 -0.005592920
66
+ 126.264648430 -0.041565521
67
+ 28.620600763 -0.182998170
68
+ 7.879372271 -0.465403919
69
+ 2.408885717 -0.441738848
70
+ B S
71
+ 0.251051090 1.000000000
72
+ B S
73
+ 0.083648866 1.000000000
74
+ B S
75
+ 0.027882955 1.000000000
76
+ B P
77
+ 6.033222362 -0.035603672
78
+ 1.249915787 -0.198957758
79
+ 0.338716764 -0.508502026
80
+ B P
81
+ 0.096415632 1.000000000
82
+ B P
83
+ 0.032138544 1.000000000
84
+ B D
85
+ 0.500000000 1.000000000
86
+ #BASIS SET: (8s,5p,1d) -> [4s,3p,1d]
87
+ C S
88
+ 1238.401693800 0.005456883
89
+ 186.290049920 0.040638409
90
+ 42.251176346 0.180255939
91
+ 11.676557932 0.463151218
92
+ 3.593050648 0.440871733
93
+ C S
94
+ 0.402451474 1.000000000
95
+ C S
96
+ 0.130901827 1.000000000
97
+ C S
98
+ 0.043633942 1.000000000
99
+ C P
100
+ 9.468097062 0.038387872
101
+ 2.010354514 0.211170251
102
+ 0.547710047 0.513281721
103
+ C P
104
+ 0.152686138 1.000000000
105
+ C P
106
+ 0.050895379 1.000000000
107
+ C D
108
+ 0.800000000 1.000000000
109
+ #BASIS SET: (8s,5p,1d) -> [4s,3p,1d]
110
+ N S
111
+ 1712.841585300 -0.005393413
112
+ 257.648126770 -0.040221581
113
+ 58.458245853 -0.179311450
114
+ 16.198367905 -0.463763178
115
+ 5.005260081 -0.441714227
116
+ N S
117
+ 0.587318566 1.000000000
118
+ N S
119
+ 0.187645923 1.000000000
120
+ N S
121
+ 0.062548641 1.000000000
122
+ N P
123
+ 13.571470233 -0.040072399
124
+ 2.925737287 -0.218070450
125
+ 0.799277508 -0.512944660
126
+ N P
127
+ 0.219543480 1.000000000
128
+ N P
129
+ 0.073181160 1.000000000
130
+ N D
131
+ 1.000000000 1.000000000
132
+ #BASIS SET: (8s,5p,1d) -> [4s,3p,1d]
133
+ O S
134
+ 2266.176778500 -0.005343181
135
+ 340.870101910 -0.039890039
136
+ 77.363135167 -0.178539120
137
+ 21.479644940 -0.464276850
138
+ 6.658943312 -0.443097452
139
+ O S
140
+ 0.809759757 1.000000000
141
+ O S
142
+ 0.255307722 1.000000000
143
+ O S
144
+ 0.085102574 1.000000000
145
+ O P
146
+ 17.721504317 0.043394573
147
+ 3.863550544 0.230941208
148
+ 1.048092088 0.513753111
149
+ O P
150
+ 0.276415444 1.000000000
151
+ O P
152
+ 0.092138481 1.000000000
153
+ O D
154
+ 1.200000000 1.000000000
155
+ #BASIS SET: (8s,5p,1d) -> [4s,3p,1d]
156
+ F S
157
+ 2894.832599000 -0.005340826
158
+ 435.419391200 -0.039904259
159
+ 98.843328866 -0.179127680
160
+ 27.485198001 -0.467580908
161
+ 8.540549817 -0.446531310
162
+ F S
163
+ 1.065457804 1.000000000
164
+ F S
165
+ 0.332473467 1.000000000
166
+ F S
167
+ 0.110824489 1.000000000
168
+ F P
169
+ 22.696633924 -0.045212874
170
+ 4.987233926 -0.237543171
171
+ 1.349161395 -0.512873536
172
+ F P
173
+ 0.348298820 1.000000000
174
+ F P
175
+ 0.116099607 1.000000000
176
+ F D
177
+ 1.400000000 1.000000000
178
+ #BASIS SET: (8s,5p,1d) -> [4s,3p,1d]
179
+ Ne S
180
+ 3598.973662500 -0.005325930
181
+ 541.320731120 -0.039817418
182
+ 122.904500620 -0.179143582
183
+ 34.216617022 -0.468935830
184
+ 10.650584124 -0.447825376
185
+ Ne S
186
+ 1.354595396 1.000000000
187
+ Ne S
188
+ 0.419193626 1.000000000
189
+ Ne S
190
+ 0.139731209 1.000000000
191
+ Ne P
192
+ 28.424053785 -0.046031945
193
+ 6.282251095 -0.239931830
194
+ 1.697871508 -0.508717250
195
+ Ne P
196
+ 0.433007002 1.000000000
197
+ Ne P
198
+ 0.144335667 1.000000000
199
+ Ne D
200
+ 1.888000000 1.000000000
201
+ #BASIS SET: (11s,7p,1d) -> [5s,3p,1d]
202
+ Na S
203
+ 4098.200390800 -0.005853591
204
+ 616.493740310 -0.043647162
205
+ 139.966440010 -0.194314659
206
+ 39.073441051 -0.486850657
207
+ 11.929847205 -0.418817051
208
+ Na S
209
+ 20.659966030 0.085949690
210
+ 1.983886098 -0.563591440
211
+ 0.648363239 -0.519540090
212
+ Na S
213
+ 0.052443967 1.000000000
214
+ Na S
215
+ 0.028048161 1.000000000
216
+ Na S
217
+ 0.009349387 1.000000000
218
+ Na P
219
+ 75.401862017 0.015435363
220
+ 17.274818978 0.099738293
221
+ 5.184234743 0.312095940
222
+ 1.660121197 0.492956748
223
+ 0.512325290 0.324203983
224
+ Na P
225
+ 0.052000000 1.000000000
226
+ Na P
227
+ 0.017333333 1.000000000
228
+ Na D
229
+ 0.131000000 1.000000000
230
+ #BASIS SET: (11s,8p,1d) -> [5s,4p,1d]
231
+ Mg S
232
+ 4953.833919600 -0.005777897
233
+ 745.180441540 -0.043124761
234
+ 169.216049720 -0.192682170
235
+ 47.300672019 -0.486414391
236
+ 14.461336973 -0.425508941
237
+ Mg S
238
+ 24.768174789 0.087956970
239
+ 2.494094535 -0.551650581
240
+ 0.878075845 -0.534432948
241
+ Mg S
242
+ 0.087212782 1.000000000
243
+ Mg S
244
+ 0.033599294 1.000000000
245
+ Mg S
246
+ 0.011199765 1.000000000
247
+ Mg P
248
+ 98.053010494 -0.014480565
249
+ 22.586932277 -0.095495751
250
+ 6.839150984 -0.307876727
251
+ 2.233284382 -0.499362929
252
+ 0.716065994 -0.315034762
253
+ Mg P
254
+ 0.189147962 1.000000000
255
+ Mg P
256
+ 0.053768755 1.000000000
257
+ Mg P
258
+ 0.017922918 1.000000000
259
+ Mg D
260
+ 0.101000000 1.000000000
261
+ #BASIS SET: (11s,8p,1d) -> [5s,4p,1d]
262
+ Al S
263
+ 5887.572703000 0.001348335
264
+ 885.612259960 0.010071577
265
+ 201.136048990 0.045132454
266
+ 56.284974674 0.114612680
267
+ 17.229551243 0.101596089
268
+ Al S
269
+ 29.340249922 0.069347454
270
+ 3.043963042 -0.425281177
271
+ 1.128553952 -0.414498322
272
+ Al S
273
+ 0.142341752 1.000000000
274
+ Al S
275
+ 0.054400192 1.000000000
276
+ Al S
277
+ 0.018133397 1.000000000
278
+ Al P
279
+ 145.119188090 0.006396337
280
+ 33.717894833 0.044189360
281
+ 10.369863083 0.155815760
282
+ 3.513561604 0.286352870
283
+ 1.198005027 0.229214232
284
+ Al P
285
+ 0.265830059 1.000000000
286
+ Al P
287
+ 0.071003362 1.000000000
288
+ Al P
289
+ 0.023667787 1.000000000
290
+ Al D
291
+ 0.300000000 1.000000000
292
+ #BASIS SET: (11s,8p,1d) -> [5s,4p,1d]
293
+ Si S
294
+ 6903.711868600 0.001337396
295
+ 1038.434641900 0.009996655
296
+ 235.875814800 0.044910165
297
+ 66.069385169 0.114636385
298
+ 20.247945761 0.102800639
299
+ Si S
300
+ 34.353481730 0.070837285
301
+ 3.637078819 -0.430288363
302
+ 1.400204860 -0.413827750
303
+ Si S
304
+ 0.204844148 1.000000000
305
+ Si S
306
+ 0.077994095 1.000000000
307
+ Si S
308
+ 0.025998032 1.000000000
309
+ Si P
310
+ 179.839073730 0.006191666
311
+ 41.907258846 0.043399432
312
+ 12.955294367 0.156320194
313
+ 4.438326739 0.294199970
314
+ 1.546224790 0.235368238
315
+ Si P
316
+ 0.356076123 1.000000000
317
+ Si P
318
+ 0.100085138 1.000000000
319
+ Si P
320
+ 0.033361713 1.000000000
321
+ Si D
322
+ 0.350000000 1.000000000
323
+ #BASIS SET: (11s,8p,1d) -> [5s,4p,1d]
324
+ P S
325
+ 8002.479510600 0.005750349
326
+ 1203.681359000 0.043007629
327
+ 273.442270310 0.193639863
328
+ 76.655541517 0.496516934
329
+ 23.516927435 0.449832625
330
+ P S
331
+ 39.791683439 0.095188130
332
+ 4.277034332 -0.576498404
333
+ 1.694025689 -0.542395839
334
+ P S
335
+ 0.275676746 1.000000000
336
+ P S
337
+ 0.104955901 1.000000000
338
+ P S
339
+ 0.034985300 1.000000000
340
+ P P
341
+ 219.507558230 0.009210057
342
+ 51.274155030 0.065409766
343
+ 15.921595892 0.240337303
344
+ 5.506991348 0.463183218
345
+ 1.953771943 0.373925634
346
+ P P
347
+ 0.478033979 1.000000000
348
+ P P
349
+ 0.136579526 1.000000000
350
+ P P
351
+ 0.045526509 1.000000000
352
+ P D
353
+ 0.450000000 1.000000000
354
+ #BASIS SET: (11s,8p,1d) -> [5s,4p,1d]
355
+ S S
356
+ 9184.930301000 -0.002229439
357
+ 1381.510550300 -0.016683030
358
+ 313.871475800 -0.075262436
359
+ 88.053870623 -0.193768270
360
+ 27.039914905 -0.177180208
361
+ S S
362
+ 45.648731303 -0.107360626
363
+ 4.966452233 0.650662930
364
+ 2.011624205 0.597121554
365
+ S S
366
+ 0.356610770 1.000000000
367
+ S S
368
+ 0.135072215 1.000000000
369
+ S S
370
+ 0.045024072 1.000000000
371
+ S P
372
+ 261.982334390 -0.009272993
373
+ 61.306894736 -0.066547669
374
+ 19.103729887 -0.248285959
375
+ 6.656772038 -0.487038474
376
+ 2.395963516 -0.393378503
377
+ S P
378
+ 0.617761617 1.000000000
379
+ S P
380
+ 0.169933769 1.000000000
381
+ S P
382
+ 0.056644590 1.000000000
383
+ S D
384
+ 0.550000000 1.000000000
385
+ #BASIS SET: (11s,8p,1d) -> [5s,4p,1d]
386
+ Cl S
387
+ 10449.827566000 0.001970836
388
+ 1571.736522100 0.014754728
389
+ 357.120655230 0.066679113
390
+ 100.251859350 0.172289241
391
+ 30.812727554 0.158837861
392
+ Cl S
393
+ 51.923789434 -0.100092989
394
+ 5.704576098 0.608417528
395
+ 2.350837681 0.543521534
396
+ Cl S
397
+ 0.446051247 1.000000000
398
+ Cl S
399
+ 0.168488562 1.000000000
400
+ Cl S
401
+ 0.056162854 1.000000000
402
+ Cl P
403
+ 307.667905690 -0.008780148
404
+ 72.102015515 -0.063563355
405
+ 22.532680262 -0.240164283
406
+ 7.899176544 -0.477988666
407
+ 2.876726832 -0.385158500
408
+ Cl P
409
+ 0.774593640 1.000000000
410
+ Cl P
411
+ 0.210376997 1.000000000
412
+ Cl P
413
+ 0.070125666 1.000000000
414
+ Cl D
415
+ 0.650000000 1.000000000
416
+ #BASIS SET: (11s,8p,1d) -> [5s,4p,1d]
417
+ Ar S
418
+ 11797.119765000 0.002021448
419
+ 1774.352275300 0.015139853
420
+ 403.188757330 0.068525401
421
+ 113.249339990 0.177629292
422
+ 34.835298193 0.164964950
423
+ Ar S
424
+ 58.614775042 -0.103433940
425
+ 6.492204508 0.631333659
426
+ 2.711701440 0.548875723
427
+ Ar S
428
+ 0.544129745 1.000000000
429
+ Ar S
430
+ 0.205174111 1.000000000
431
+ Ar S
432
+ 0.068391370 1.000000000
433
+ Ar P
434
+ 356.287072560 -0.008732178
435
+ 83.593132866 -0.063680317
436
+ 26.186704029 -0.243119069
437
+ 9.225727593 -0.489560697
438
+ 3.392275495 -0.392291900
439
+ Ar P
440
+ 0.947405340 1.000000000
441
+ Ar P
442
+ 0.256591351 1.000000000
443
+ Ar P
444
+ 0.085530450 1.000000000
445
+ Ar D
446
+ 0.696000000 1.000000000
447
+ #BASIS SET: (15s,10p,2d) -> [6s,4p,2d]
448
+ K S
449
+ 31478.746764000 0.003983865
450
+ 4726.887606600 0.030501760
451
+ 1075.434535300 0.150737526
452
+ 303.398110230 0.519129398
453
+ 98.327112831 1.036695700
454
+ 33.636222177 0.763989632
455
+ K S
456
+ 65.639209962 -0.282426171
457
+ 7.316259222 1.691493586
458
+ 2.890258014 1.296533195
459
+ K S
460
+ 4.545974896 -0.007634356
461
+ 0.704041241 0.025635719
462
+ 0.282668890 0.016606859
463
+ K S
464
+ 0.029058164 1.000000000
465
+ K S
466
+ 0.012111638 1.000000000
467
+ K S
468
+ 0.004037213 1.000000000
469
+ K P
470
+ 361.224921540 0.020906480
471
+ 84.670222166 0.150436417
472
+ 26.469088236 0.554400611
473
+ 9.265807761 1.040900999
474
+ 3.342338829 0.678253412
475
+ K P
476
+ 1.510087610 0.752481911
477
+ 0.565683752 1.370858503
478
+ 0.208170085 0.660476331
479
+ K P
480
+ 0.041737000 1.000000000
481
+ K P
482
+ 0.013912333 1.000000000
483
+ K D
484
+ 0.353000000 1.000000000
485
+ K D
486
+ 0.098000000 1.000000000
487
+ #BASIS SET: (15s,10p,4d) -> [6s,4p,2d]
488
+ Ca S
489
+ 35138.713929000 0.003948252
490
+ 5276.411134800 0.030234244
491
+ 1200.469258900 0.149520197
492
+ 338.718105420 0.515973457
493
+ 109.853859220 1.033951030
494
+ 37.608880299 0.769379335
495
+ Ca S
496
+ 73.107977555 -0.282685250
497
+ 8.240770569 1.679609214
498
+ 3.295981299 1.280376602
499
+ Ca S
500
+ 5.234180091 -0.007686860
501
+ 0.841872205 0.025382376
502
+ 0.365102940 0.016512172
503
+ Ca S
504
+ 0.051222403 1.000000000
505
+ Ca S
506
+ 0.019825111 1.000000000
507
+ Ca S
508
+ 0.006608370 1.000000000
509
+ Ca P
510
+ 413.113138930 0.020327135
511
+ 96.935786224 0.147302764
512
+ 30.372154659 0.548871673
513
+ 10.684776830 1.044065982
514
+ 3.882125835 0.686534907
515
+ Ca P
516
+ 1.799301629 0.754102469
517
+ 0.691890565 1.340929660
518
+ 0.263640241 0.563919894
519
+ Ca P
520
+ 0.074979000 1.000000000
521
+ Ca P
522
+ 0.024993000 1.000000000
523
+ Ca D
524
+ 5.497909388 0.073770011
525
+ 1.317712803 0.260528532
526
+ 0.321886826 0.452338364
527
+ Ca D
528
+ 0.070528615 1.000000000
529
+ #BASIS SET: (15s,10p,5d) -> [6s,4p,2d]
530
+ Sc S
531
+ 38956.081804000 0.003929321
532
+ 5849.573363700 0.030093221
533
+ 1330.881315400 0.148903710
534
+ 375.555341650 0.514642829
535
+ 121.872613700 1.033770807
536
+ 41.760243729 0.774368516
537
+ Sc S
538
+ 81.060633953 -0.283185523
539
+ 9.205982397 1.677080698
540
+ 3.706321573 1.259473368
541
+ Sc S
542
+ 5.988890999 -0.007782137
543
+ 0.973634324 0.025499693
544
+ 0.420410192 0.016191561
545
+ Sc S
546
+ 0.059440552 1.000000000
547
+ Sc S
548
+ 0.022897806 1.000000000
549
+ Sc S
550
+ 0.007632602 1.000000000
551
+ Sc P
552
+ 466.314812620 0.019984300
553
+ 109.512170970 0.145610431
554
+ 34.375921827 0.546874662
555
+ 12.142096955 1.047900601
556
+ 4.433676767 0.688948903
557
+ Sc P
558
+ 2.097129187 0.756192147
559
+ 0.809776070 1.317821223
560
+ 0.308340466 0.543122682
561
+ Sc P
562
+ 0.089748000 1.000000000
563
+ Sc P
564
+ 0.029916000 1.000000000
565
+ Sc D
566
+ 19.240334928 0.027039082
567
+ 5.117899590 0.138036847
568
+ 1.655427883 0.348690864
569
+ 0.540163556 0.485941857
570
+ Sc D
571
+ 0.162112145 1.000000000
572
+ #BASIS SET: (15s,10p,5d) -> [6s,4p,2d]
573
+ Ti S
574
+ 42961.512185000 0.003912764
575
+ 6450.975916900 0.029969820
576
+ 1467.721091500 0.148363527
577
+ 414.209973550 0.513472853
578
+ 134.487158400 1.033536548
579
+ 46.122209796 0.778542339
580
+ Ti S
581
+ 89.447762543 -0.283854013
582
+ 10.223346060 1.677278533
583
+ 4.135377427 1.241192846
584
+ Ti S
585
+ 6.789618145 -0.007839999
586
+ 1.110673069 0.025495493
587
+ 0.475659756 0.016061173
588
+ Ti S
589
+ 0.065986957 1.000000000
590
+ Ti S
591
+ 0.025210342 1.000000000
592
+ Ti S
593
+ 0.008403447 1.000000000
594
+ Ti P
595
+ 522.036847820 0.019754180
596
+ 122.686494890 0.144606776
597
+ 38.572903611 0.546690042
598
+ 13.672169319 1.053164754
599
+ 5.011852936 0.691112134
600
+ Ti P
601
+ 2.413192828 0.758034371
602
+ 0.932522700 1.303624140
603
+ 0.354290584 0.536386533
604
+ Ti P
605
+ 0.101561000 1.000000000
606
+ Ti P
607
+ 0.033853667 1.000000000
608
+ Ti D
609
+ 23.465125957 0.026536380
610
+ 6.333259383 0.137964540
611
+ 2.076648995 0.353126442
612
+ 0.690273620 0.486471242
613
+ Ti D
614
+ 0.210887386 1.000000000
615
+ #BASIS SET: (15s,10p,5d) -> [6s,4p,2d]
616
+ V S
617
+ 47160.376060000 0.001449869
618
+ 7081.411087100 0.011106435
619
+ 1611.162122300 0.055005424
620
+ 454.729405510 0.190602526
621
+ 147.713212080 0.384350230
622
+ 50.699538950 0.290955468
623
+ V S
624
+ 98.262492669 -0.109423379
625
+ 11.294293099 0.645394904
626
+ 4.585336010 0.471178808
627
+ V S
628
+ 7.635968959 -0.224549491
629
+ 1.253983669 0.725948528
630
+ 0.532719354 0.455605827
631
+ V S
632
+ 0.072246240 1.000000000
633
+ V S
634
+ 0.027358087 1.000000000
635
+ V S
636
+ 0.009119362 1.000000000
637
+ V P
638
+ 580.550449880 0.009731511
639
+ 136.523411270 0.071531241
640
+ 42.983958820 0.271976884
641
+ 15.282798763 0.526189889
642
+ 5.620249515 0.344525335
643
+ V P
644
+ 2.748538642 0.340403965
645
+ 1.061855007 0.579839961
646
+ 0.402355186 0.239116431
647
+ V P
648
+ 0.111248000 1.000000000
649
+ V P
650
+ 0.037082667 1.000000000
651
+ V D
652
+ 27.358434017 0.026641927
653
+ 7.454060425 0.139953117
654
+ 2.463391785 0.357510666
655
+ 0.824809253 0.484883541
656
+ V D
657
+ 0.252579047 1.000000000
658
+ #BASIS SET: (15s,10p,5d) -> [6s,4p,2d]
659
+ Cr S
660
+ 51528.086349000 0.001440582
661
+ 7737.210348700 0.011036202
662
+ 1760.374847000 0.054676652
663
+ 496.877065440 0.189650381
664
+ 161.465205980 0.382954128
665
+ 55.466352268 0.290900507
666
+ Cr S
667
+ 107.547329990 -0.109322811
668
+ 12.408671897 0.644725995
669
+ 5.042362883 0.462627126
670
+ Cr S
671
+ 8.546164017 -0.227110133
672
+ 1.390044122 0.733015276
673
+ 0.560666029 0.442255654
674
+ Cr S
675
+ 0.071483706 1.000000000
676
+ Cr S
677
+ 0.028250688 1.000000000
678
+ Cr S
679
+ 0.009416896 1.000000000
680
+ Cr P
681
+ 640.485360960 0.009612672
682
+ 150.697111940 0.070889835
683
+ 47.503755296 0.270652590
684
+ 16.934120165 0.524373434
685
+ 6.240968059 0.341079947
686
+ Cr P
687
+ 3.088546321 0.339739869
688
+ 1.179104777 0.572720629
689
+ 0.433697744 0.245827282
690
+ Cr P
691
+ 0.120675000 1.000000000
692
+ Cr P
693
+ 0.040225000 1.000000000
694
+ Cr D
695
+ 27.559479426 0.030612488
696
+ 7.468702033 0.155932709
697
+ 2.434590357 0.369844213
698
+ 0.782447548 0.470711181
699
+ Cr D
700
+ 0.219957743 1.000000000
701
+ #BASIS SET: (15s,10p,5d) -> [6s,4p,2d]
702
+ Mn S
703
+ 56137.009037000 0.001432130
704
+ 8429.206394300 0.010972509
705
+ 1917.827723300 0.054382469
706
+ 541.362301980 0.188843351
707
+ 176.000691420 0.381980251
708
+ 60.500477010 0.291567726
709
+ Mn S
710
+ 117.172828820 -0.109336613
711
+ 13.596973368 0.643050394
712
+ 5.548399634 0.458489706
713
+ Mn S
714
+ 9.466285353 -0.225389773
715
+ 1.559500607 0.723077587
716
+ 0.652302059 0.453007215
717
+ Mn S
718
+ 0.084003734 1.000000000
719
+ Mn S
720
+ 0.031256099 1.000000000
721
+ Mn S
722
+ 0.010418700 1.000000000
723
+ Mn P
724
+ 706.004975350 0.009505552
725
+ 166.197288200 0.070356271
726
+ 52.452061906 0.270055570
727
+ 18.746932862 0.525743446
728
+ 6.928299162 0.342540332
729
+ Mn P
730
+ 3.477220494 0.339940737
731
+ 1.340690645 0.572038363
732
+ 0.504988030 0.238476058
733
+ Mn P
734
+ 0.127650000 1.000000000
735
+ Mn P
736
+ 0.042550000 1.000000000
737
+ Mn D
738
+ 35.423264935 0.026985304
739
+ 9.781422145 0.143834586
740
+ 3.267348877 0.364189584
741
+ 1.102647219 0.481526707
742
+ Mn D
743
+ 0.337432059 1.000000000
744
+ #BASIS SET: (15s,10p,5d) -> [6s,4p,2d]
745
+ Fe S
746
+ 60923.640643000 0.001430225
747
+ 9147.889398200 0.010958790
748
+ 2081.350592700 0.054332554
749
+ 587.559770670 0.188849950
750
+ 191.090439900 0.382530699
751
+ 65.732730112 0.293083360
752
+ Fe S
753
+ 127.258919280 -0.109645649
754
+ 14.830913010 0.643876313
755
+ 6.065330741 0.454723473
756
+ Fe S
757
+ 10.449943710 -0.225396400
758
+ 1.724522800 0.721643982
759
+ 0.717721773 0.449854929
760
+ Fe S
761
+ 0.091449828 1.000000000
762
+ Fe S
763
+ 0.033706691 1.000000000
764
+ Fe S
765
+ 0.011235564 1.000000000
766
+ Fe P
767
+ 773.437509950 0.009432574
768
+ 182.151497140 0.070029621
769
+ 57.547272758 0.269936520
770
+ 20.614988935 0.527000110
771
+ 7.634855789 0.342841480
772
+ Fe P
773
+ 3.871932799 0.339744030
774
+ 1.492472413 0.568425940
775
+ 0.560612850 0.236493658
776
+ Fe P
777
+ 0.134915000 1.000000000
778
+ Fe P
779
+ 0.044971667 1.000000000
780
+ Fe D
781
+ 38.968133419 0.027879664
782
+ 10.800067078 0.148583200
783
+ 3.613645800 0.369054795
784
+ 1.212996789 0.477451009
785
+ Fe D
786
+ 0.365243932 1.000000000
787
+ #BASIS SET: (15s,10p,5d) -> [6s,4p,2d]
788
+ Co S
789
+ 65902.208257000 0.001428461
790
+ 9895.389602700 0.010946073
791
+ 2251.430578900 0.054285954
792
+ 635.610970840 0.188851791
793
+ 206.788206810 0.383016350
794
+ 71.179242971 0.294435513
795
+ Co S
796
+ 137.772680400 -0.109902217
797
+ 16.118079243 0.644555374
798
+ 6.603032771 0.451167879
799
+ Co S
800
+ 11.479915788 -0.225938469
801
+ 1.895642632 0.722314090
802
+ 0.784662321 0.449038123
803
+ Co S
804
+ 0.098425774 1.000000000
805
+ Co S
806
+ 0.035945742 1.000000000
807
+ Co S
808
+ 0.011981914 1.000000000
809
+ Co P
810
+ 843.643585750 0.009386610
811
+ 198.763869940 0.069880209
812
+ 62.854963098 0.270370703
813
+ 22.562842280 0.529047869
814
+ 8.371320913 0.343570296
815
+ Co P
816
+ 4.285871980 0.340279990
817
+ 1.650804182 0.566933924
818
+ 0.618342311 0.236179798
819
+ Co P
820
+ 0.141308000 1.000000000
821
+ Co P
822
+ 0.047102667 1.000000000
823
+ Co D
824
+ 42.927867612 0.028487788
825
+ 11.942533053 0.152069513
826
+ 4.004649566 0.373109140
827
+ 1.341319380 0.475498377
828
+ Co D
829
+ 0.400150097 1.000000000
830
+ #BASIS SET: (15s,10p,5d) -> [6s,4p,2d]
831
+ Ni S
832
+ 71074.803211000 0.001426039
833
+ 10672.020941000 0.010928237
834
+ 2428.138900700 0.054212627
835
+ 685.535951480 0.188747689
836
+ 223.100728630 0.383246170
837
+ 76.842014042 0.295506371
838
+ Ni S
839
+ 148.711220160 -0.110144431
840
+ 17.459154987 0.645214270
841
+ 7.162528067 0.447978381
842
+ Ni S
843
+ 12.556137125 -0.226454032
844
+ 2.073574049 0.723209593
845
+ 0.853826406 0.448680265
846
+ Ni S
847
+ 0.105367663 1.000000000
848
+ Ni S
849
+ 0.038134088 1.000000000
850
+ Ni S
851
+ 0.012711363 1.000000000
852
+ Ni P
853
+ 916.736086620 0.009343964
854
+ 216.061399130 0.069737375
855
+ 68.383914817 0.270734950
856
+ 24.593843952 0.530783015
857
+ 9.139296020 0.344102294
858
+ Ni P
859
+ 4.719337175 0.340760820
860
+ 1.816184923 0.565801696
861
+ 0.678407507 0.236167174
862
+ Ni P
863
+ 0.146588000 1.000000000
864
+ Ni P
865
+ 0.048862667 1.000000000
866
+ Ni D
867
+ 47.093832108 0.028982317
868
+ 13.146463975 0.154949960
869
+ 4.417054893 0.376331151
870
+ 1.477156508 0.473650960
871
+ Ni D
872
+ 0.437359218 1.000000000
873
+ #BASIS SET: (15s,10p,5d) -> [6s,4p,2d]
874
+ Cu S
875
+ 76381.348056000 0.001433608
876
+ 11468.777499000 0.010986750
877
+ 2609.424649500 0.054513652
878
+ 736.750330980 0.189901283
879
+ 239.824199580 0.385819592
880
+ 82.656829252 0.297906075
881
+ Cu S
882
+ 160.135441960 -0.111467786
883
+ 18.834177695 0.653493010
884
+ 7.717659574 0.447705344
885
+ Cu S
886
+ 13.710846717 -0.228709111
887
+ 2.234989567 0.734644230
888
+ 0.878183601 0.432730709
889
+ Cu S
890
+ 0.087187458 1.000000000
891
+ Cu S
892
+ 0.032969115 1.000000000
893
+ Cu S
894
+ 0.010989705 1.000000000
895
+ Cu P
896
+ 991.240757820 0.009387850
897
+ 233.693761160 0.070208282
898
+ 74.020930927 0.273235222
899
+ 26.664967447 0.535807927
900
+ 9.919208748 0.345757949
901
+ Cu P
902
+ 5.151955393 0.342291081
903
+ 1.963820583 0.564565925
904
+ 0.715600970 0.240785843
905
+ Cu P
906
+ 0.155065000 1.000000000
907
+ Cu P
908
+ 0.051688333 1.000000000
909
+ Cu D
910
+ 47.335049590 0.032375548
911
+ 13.161666077 0.168102187
912
+ 4.369377724 0.384777080
913
+ 1.413292511 0.461478802
914
+ Cu D
915
+ 0.388780015 1.000000000
916
+ #BASIS SET: (15s,10p,5d) -> [6s,4p,2d]
917
+ Zn S
918
+ 82000.711629000 0.001421076
919
+ 12312.471777000 0.010891499
920
+ 2801.394419300 0.054057188
921
+ 790.994243020 0.188474639
922
+ 257.565510790 0.383465493
923
+ 88.814933400 0.297237942
924
+ Zn S
925
+ 171.863537160 -0.110518495
926
+ 20.302534785 0.646077170
927
+ 8.346412307 0.442201173
928
+ Zn S
929
+ 14.847536940 -0.227053093
930
+ 2.449502951 0.724332179
931
+ 0.998458218 0.448364956
932
+ Zn S
933
+ 0.118913079 1.000000000
934
+ Zn S
935
+ 0.042297429 1.000000000
936
+ Zn S
937
+ 0.014099143 1.000000000
938
+ Zn P
939
+ 1071.518537200 0.009276780
940
+ 252.697121520 0.069541149
941
+ 80.100829126 0.271567726
942
+ 28.903393172 0.534013556
943
+ 10.768899879 0.345013234
944
+ Zn P
945
+ 5.644621253 0.341296002
946
+ 2.167829135 0.563905220
947
+ 0.805408983 0.236761097
948
+ Zn P
949
+ 0.162455000 1.000000000
950
+ Zn P
951
+ 0.054151667 1.000000000
952
+ Zn D
953
+ 56.088939191 0.029588869
954
+ 15.751908917 0.158725714
955
+ 5.311581237 0.379762292
956
+ 1.773790492 0.468989592
957
+ Zn D
958
+ 0.519755837 1.000000000
959
+ #BASIS SET: (15s,11p,6d) -> [6s,5p,3d]
960
+ Ga S
961
+ 87842.126296000 0.001427159
962
+ 13189.496402000 0.010938894
963
+ 3000.948214100 0.054308200
964
+ 847.384259660 0.189510560
965
+ 276.009806420 0.386151859
966
+ 95.216672071 0.300510827
967
+ Ga S
968
+ 184.007039680 -0.111244620
969
+ 21.827051433 0.648313229
970
+ 9.002696376 0.443583836
971
+ Ga S
972
+ 16.033176938 -0.230142996
973
+ 2.670772488 0.729468615
974
+ 1.125283417 0.462149770
975
+ Ga S
976
+ 0.159676088 1.000000000
977
+ Ga S
978
+ 0.057643045 1.000000000
979
+ Ga S
980
+ 0.019214348 1.000000000
981
+ Ga P
982
+ 1167.266584400 0.009097402
983
+ 275.380627890 0.068456273
984
+ 87.375073070 0.269222939
985
+ 31.597254670 0.535078979
986
+ 11.824122798 0.352790628
987
+ Ga P
988
+ 6.288184513 0.339382445
989
+ 2.519985324 0.568719476
990
+ 1.016972631 0.277176949
991
+ Ga P
992
+ 0.247483736 1.000000000
993
+ Ga P
994
+ 0.066685294 1.000000000
995
+ Ga P
996
+ 0.022228431 1.000000000
997
+ Ga D
998
+ 65.354237674 0.027370146
999
+ 18.504656747 0.150994640
1000
+ 6.317962063 0.374853285
1001
+ 2.164138943 0.475106069
1002
+ Ga D
1003
+ 0.666930928 1.000000000
1004
+ Ga D
1005
+ 0.207000000 1.000000000
1006
+ #BASIS SET: (15s,11p,6d) -> [6s,5p,3d]
1007
+ Ge S
1008
+ 93889.836642000 0.001423398
1009
+ 14097.497528000 0.010910796
1010
+ 3207.547730900 0.054183706
1011
+ 905.767272690 0.189228203
1012
+ 295.110146930 0.386128470
1013
+ 101.847131410 0.301640507
1014
+ Ge S
1015
+ 196.567196620 -0.111187709
1016
+ 23.405292522 0.646160074
1017
+ 9.683911670 0.441889046
1018
+ Ge S
1019
+ 17.269736544 -0.230274214
1020
+ 2.896462216 0.730171694
1021
+ 1.255362141 0.461972223
1022
+ Ge S
1023
+ 0.202130815 1.000000000
1024
+ Ge S
1025
+ 0.073867911 1.000000000
1026
+ Ge S
1027
+ 0.024622637 1.000000000
1028
+ Ge P
1029
+ 1259.208599500 0.009011546
1030
+ 297.156263820 0.067986842
1031
+ 94.353387522 0.268538565
1032
+ 34.176329677 0.536596492
1033
+ 12.816139615 0.356335150
1034
+ Ge P
1035
+ 6.847102978 0.339006931
1036
+ 2.771736394 0.568093653
1037
+ 1.145841818 0.272465399
1038
+ Ge P
1039
+ 0.306796315 1.000000000
1040
+ Ge P
1041
+ 0.089283644 1.000000000
1042
+ Ge P
1043
+ 0.029761215 1.000000000
1044
+ Ge D
1045
+ 74.782168177 0.025755860
1046
+ 21.310849759 0.145368161
1047
+ 7.346479236 0.371342099
1048
+ 2.565627140 0.480029984
1049
+ Ge D
1050
+ 0.819817731 1.000000000
1051
+ Ge D
1052
+ 0.246000000 1.000000000
1053
+ #BASIS SET: (15s,11p,6d) -> [6s,5p,3d]
1054
+ As S
1055
+ 100146.525540000 0.001425835
1056
+ 15036.861711000 0.010930177
1057
+ 3421.290283300 0.054294175
1058
+ 966.169657170 0.189760782
1059
+ 314.873940260 0.387751955
1060
+ 108.708237900 0.304028120
1061
+ As S
1062
+ 209.542389500 -0.111620942
1063
+ 25.038221139 0.646976078
1064
+ 10.390964343 0.442236087
1065
+ As S
1066
+ 18.555090093 -0.229941906
1067
+ 3.128121745 0.733191076
1068
+ 1.388488507 0.455336539
1069
+ As S
1070
+ 0.247143621 1.000000000
1071
+ As S
1072
+ 0.091429429 1.000000000
1073
+ As S
1074
+ 0.030476476 1.000000000
1075
+ As P
1076
+ 1355.644350700 0.008918251
1077
+ 319.999292700 0.067454751
1078
+ 101.677340920 0.267597721
1079
+ 36.886323845 0.537768445
1080
+ 13.861115909 0.359925702
1081
+ As P
1082
+ 7.426066691 0.340368496
1083
+ 3.031624719 0.570301493
1084
+ 1.278307834 0.266061702
1085
+ As P
1086
+ 0.375685034 1.000000000
1087
+ As P
1088
+ 0.113948055 1.000000000
1089
+ As P
1090
+ 0.037982685 1.000000000
1091
+ As D
1092
+ 84.445514539 0.024518403
1093
+ 24.190416102 0.141074547
1094
+ 8.404501512 0.368752289
1095
+ 2.980897075 0.484095614
1096
+ As D
1097
+ 0.979092434 1.000000000
1098
+ As D
1099
+ 0.293000000 1.000000000
1100
+ #BASIS SET: (15s,11p,6d) -> [6s,5p,3d]
1101
+ Se S
1102
+ 106612.200270000 0.001427489
1103
+ 16007.604701000 0.010943525
1104
+ 3642.169970700 0.054374172
1105
+ 1028.591299300 0.190180929
1106
+ 335.302988880 0.389130217
1107
+ 115.801291540 0.306202071
1108
+ Se S
1109
+ 222.933250200 -0.111988080
1110
+ 26.726257934 0.647521242
1111
+ 11.124501923 0.442419767
1112
+ Se S
1113
+ 19.888520061 -0.228572278
1114
+ 3.366847380 0.735913600
1115
+ 1.524927784 0.443301996
1116
+ Se S
1117
+ 0.296300379 1.000000000
1118
+ Se S
1119
+ 0.110092890 1.000000000
1120
+ Se S
1121
+ 0.036697630 1.000000000
1122
+ Se P
1123
+ 1455.906812000 0.008820360
1124
+ 343.751018310 0.066875852
1125
+ 109.295549640 0.266405781
1126
+ 39.707711022 0.538349284
1127
+ 14.950185232 0.363032820
1128
+ Se P
1129
+ 8.020896209 0.341538070
1130
+ 3.293464976 0.572579066
1131
+ 1.405860244 0.255498132
1132
+ Se P
1133
+ 0.450761232 1.000000000
1134
+ Se P
1135
+ 0.133534133 1.000000000
1136
+ Se P
1137
+ 0.044511378 1.000000000
1138
+ Se D
1139
+ 94.494024044 0.023490101
1140
+ 27.188185260 0.137477358
1141
+ 9.509156735 0.366499291
1142
+ 3.417051685 0.487509899
1143
+ Se D
1144
+ 1.147959008 1.000000000
1145
+ Se D
1146
+ 0.338000000 1.000000000
1147
+ #BASIS SET: (15s,11p,6d) -> [6s,5p,3d]
1148
+ Br S
1149
+ 113286.387760000 0.001428304
1150
+ 17009.626303000 0.010950417
1151
+ 3870.184256700 0.054421007
1152
+ 1093.035722700 0.190479077
1153
+ 356.397217970 0.390246427
1154
+ 123.125396430 0.308144325
1155
+ Br S
1156
+ 236.740840070 -0.112280657
1157
+ 28.468661070 0.647759623
1158
+ 11.883443722 0.442355760
1159
+ Br S
1160
+ 21.269633312 -0.226425763
1161
+ 3.612922684 0.738237120
1162
+ 1.662664897 0.426838687
1163
+ Br S
1164
+ 0.348237932 1.000000000
1165
+ Br S
1166
+ 0.130190314 1.000000000
1167
+ Br S
1168
+ 0.043396771 1.000000000
1169
+ Br P
1170
+ 1560.280188100 0.008716667
1171
+ 368.478592050 0.066243637
1172
+ 117.229788490 0.264956104
1173
+ 42.648909248 0.538391606
1174
+ 16.087225096 0.365793879
1175
+ Br P
1176
+ 8.635281006 0.342487874
1177
+ 3.561366550 0.575006782
1178
+ 1.529262661 0.243303942
1179
+ Br P
1180
+ 0.530642948 1.000000000
1181
+ Br P
1182
+ 0.157027590 1.000000000
1183
+ Br P
1184
+ 0.052342530 1.000000000
1185
+ Br D
1186
+ 104.855186420 0.022650148
1187
+ 30.281143688 0.134554832
1188
+ 10.651394267 0.364744545
1189
+ 3.869945623 0.490445871
1190
+ Br D
1191
+ 1.324087676 1.000000000
1192
+ Br D
1193
+ 0.389000000 1.000000000
1194
+ #BASIS SET: (15s,11p,6d) -> [6s,5p,3d]
1195
+ Kr S
1196
+ 120165.648750000 0.001429423
1197
+ 18042.500169000 0.010959597
1198
+ 4105.180038800 0.054479647
1199
+ 1159.444724800 0.190812391
1200
+ 378.138103460 0.391404459
1201
+ 130.676100450 0.310073467
1202
+ Kr S
1203
+ 250.963733530 -0.112586040
1204
+ 30.265930380 0.648163225
1205
+ 12.668110757 0.442402390
1206
+ Kr S
1207
+ 22.697940101 -0.223919649
1208
+ 3.867301740 0.740609530
1209
+ 1.801370667 0.408036584
1210
+ Kr S
1211
+ 0.403086391 1.000000000
1212
+ Kr S
1213
+ 0.151705277 1.000000000
1214
+ Kr S
1215
+ 0.050568426 1.000000000
1216
+ Kr P
1217
+ 1668.573662300 0.008621501
1218
+ 394.138627980 0.065665507
1219
+ 125.466448540 0.263665767
1220
+ 45.704992729 0.538676586
1221
+ 17.270133229 0.368651675
1222
+ Kr P
1223
+ 9.269948777 0.343461890
1224
+ 3.836461772 0.577847762
1225
+ 1.646716331 0.230756152
1226
+ Kr P
1227
+ 0.614796865 1.000000000
1228
+ Kr P
1229
+ 0.183194674 1.000000000
1230
+ Kr P
1231
+ 0.061064891 1.000000000
1232
+ Kr D
1233
+ 115.558686030 0.021945485
1234
+ 33.477985864 0.132112129
1235
+ 11.834450207 0.363333070
1236
+ 4.340825489 0.493004844
1237
+ Kr D
1238
+ 1.507927316 1.000000000
1239
+ Kr D
1240
+ 0.443000000 1.000000000
1241
+ #BASIS SET: (8s,7p,2d) -> [6s,4p,2d]
1242
+ Rb S
1243
+ 4.668788507 0.290085268
1244
+ 2.944242842 -0.677400904
1245
+ 0.581712630 0.457123895
1246
+ Rb S
1247
+ 0.451479336 1.000000000
1248
+ Rb S
1249
+ 0.216049235 1.000000000
1250
+ Rb S
1251
+ 0.032088817 1.000000000
1252
+ Rb S
1253
+ 0.013833878 1.000000000
1254
+ Rb S
1255
+ 0.004611293 1.000000000
1256
+ Rb P
1257
+ 5.523417948 0.051234729
1258
+ 3.412014965 -0.173370256
1259
+ 0.768990218 0.433396832
1260
+ 0.330880718 0.553543327
1261
+ Rb P
1262
+ 0.134232684 1.000000000
1263
+ Rb P
1264
+ 0.020642680 1.000000000
1265
+ Rb P
1266
+ 0.006880893 1.000000000
1267
+ Rb D
1268
+ 0.226000000 1.000000000
1269
+ Rb D
1270
+ 0.027432281 1.000000000
1271
+ #BASIS SET: (7s,7p,5d) -> [5s,4p,2d]
1272
+ Sr S
1273
+ 5.927642877 0.196987654
1274
+ 3.069127481 -0.648522060
1275
+ 0.706754880 0.620647290
1276
+ Sr S
1277
+ 0.338240243 1.000000000
1278
+ Sr S
1279
+ 0.061768869 1.000000000
1280
+ Sr S
1281
+ 0.025767593 1.000000000
1282
+ Sr S
1283
+ 0.008589198 1.000000000
1284
+ Sr P
1285
+ 2.432472000 -0.371450598
1286
+ 1.664234000 0.378568242
1287
+ 0.594554719 0.598744878
1288
+ 0.261526220 0.353140195
1289
+ Sr P
1290
+ 0.102588140 1.000000000
1291
+ Sr P
1292
+ 0.033223404 1.000000000
1293
+ Sr P
1294
+ 0.011074468 1.000000000
1295
+ Sr D
1296
+ 3.618081000 -0.007501000
1297
+ 0.996656000 0.108098000
1298
+ 0.390735000 0.278540000
1299
+ 0.122770000 0.477318000
1300
+ Sr D
1301
+ 0.036655000 1.000000000
1302
+ #BASIS SET: (8s,7p,5d) -> [6s,4p,2d]
1303
+ Y S
1304
+ 5.132958000 -1.386484546
1305
+ 4.240192000 1.945958117
1306
+ 1.298280000 0.441826032
1307
+ Y S
1308
+ 0.829049543 1.000000000
1309
+ Y S
1310
+ 0.347527589 1.000000000
1311
+ Y S
1312
+ 0.068418879 1.000000000
1313
+ Y S
1314
+ 0.027323993 1.000000000
1315
+ Y S
1316
+ 0.009107998 1.000000000
1317
+ Y P
1318
+ 2.727920000 -0.372498849
1319
+ 1.979050000 0.325720660
1320
+ 0.799808868 0.500946555
1321
+ 0.384093974 0.443859295
1322
+ Y P
1323
+ 0.161735823 1.000000000
1324
+ Y P
1325
+ 0.030000000 1.000000000
1326
+ Y P
1327
+ 0.010000000 1.000000000
1328
+ Y D
1329
+ 3.903083306 -0.009820979
1330
+ 1.136323430 0.191836297
1331
+ 0.456170439 0.405977885
1332
+ 0.174709507 0.438614855
1333
+ Y D
1334
+ 0.061978797 1.000000000
1335
+ #BASIS SET: (8s,7p,5d) -> [6s,4p,2d]
1336
+ Zr S
1337
+ 5.873789000 0.542555587
1338
+ 4.287270000 -0.952413332
1339
+ 1.464137000 -0.137039264
1340
+ Zr S
1341
+ 0.837276823 1.000000000
1342
+ Zr S
1343
+ 0.368498065 1.000000000
1344
+ Zr S
1345
+ 0.077806859 1.000000000
1346
+ Zr S
1347
+ 0.030273088 1.000000000
1348
+ Zr S
1349
+ 0.010091029 1.000000000
1350
+ Zr P
1351
+ 2.874224000 -0.466240869
1352
+ 2.119901000 0.458831339
1353
+ 0.788458211 0.588539125
1354
+ 0.363325798 0.358222322
1355
+ Zr P
1356
+ 0.149517620 1.000000000
1357
+ Zr P
1358
+ 0.030000000 1.000000000
1359
+ Zr P
1360
+ 0.010000000 1.000000000
1361
+ Zr D
1362
+ 4.289862388 -0.012212868
1363
+ 1.361555750 0.196924235
1364
+ 0.569375507 0.420578317
1365
+ 0.226749487 0.427570280
1366
+ Zr D
1367
+ 0.083011032 1.000000000
1368
+ #BASIS SET: (8s,7p,5d) -> [6s,4p,2d]
1369
+ Nb S
1370
+ 6.566301000 -0.949179079
1371
+ 4.586438000 1.573637288
1372
+ 3.753770000 0.363804230
1373
+ Nb S
1374
+ 0.841877174 1.000000000
1375
+ Nb S
1376
+ 0.381606662 1.000000000
1377
+ Nb S
1378
+ 0.085819911 1.000000000
1379
+ Nb S
1380
+ 0.032702330 1.000000000
1381
+ Nb S
1382
+ 0.010900777 1.000000000
1383
+ Nb P
1384
+ 3.070063000 -0.510251159
1385
+ 2.237964000 0.535705980
1386
+ 0.808019697 0.631022164
1387
+ 0.357833434 0.302059089
1388
+ Nb P
1389
+ 0.138200853 1.000000000
1390
+ Nb P
1391
+ 0.036000000 1.000000000
1392
+ Nb P
1393
+ 0.012000000 1.000000000
1394
+ Nb D
1395
+ 4.617097587 -0.013574477
1396
+ 1.566343848 0.203743105
1397
+ 0.669524258 0.429974531
1398
+ 0.271409469 0.417997548
1399
+ Nb D
1400
+ 0.100544266 1.000000000
1401
+ #BASIS SET: (8s,7p,5d) -> [6s,4p,2d]
1402
+ Mo S
1403
+ 7.203380000 -0.893106172
1404
+ 5.052295000 1.607409576
1405
+ 2.913533000 0.278041861
1406
+ Mo S
1407
+ 0.978582187 1.000000000
1408
+ Mo S
1409
+ 0.443691538 1.000000000
1410
+ Mo S
1411
+ 0.092150091 1.000000000
1412
+ Mo S
1413
+ 0.034802247 1.000000000
1414
+ Mo S
1415
+ 0.011600749 1.000000000
1416
+ Mo P
1417
+ 3.151866000 -0.718730409
1418
+ 2.453482000 0.764428879
1419
+ 0.850301922 0.648085856
1420
+ 0.369182372 0.267921152
1421
+ Mo P
1422
+ 0.134906275 1.000000000
1423
+ Mo P
1424
+ 0.038200000 1.000000000
1425
+ Mo P
1426
+ 0.012733333 1.000000000
1427
+ Mo D
1428
+ 5.004444550 -0.021587365
1429
+ 1.773682332 0.209586801
1430
+ 0.769505917 0.437308806
1431
+ 0.315308789 0.411239270
1432
+ Mo D
1433
+ 0.117543744 1.000000000
1434
+ #BASIS SET: (8s,7p,5d) -> [6s,4p,2d]
1435
+ Tc S
1436
+ 7.434402000 -1.143628997
1437
+ 5.551327000 1.875200056
1438
+ 3.023086000 0.239528544
1439
+ Tc S
1440
+ 1.064744399 1.000000000
1441
+ Tc S
1442
+ 0.481278085 1.000000000
1443
+ Tc S
1444
+ 0.098299017 1.000000000
1445
+ Tc S
1446
+ 0.036659978 1.000000000
1447
+ Tc S
1448
+ 0.012219993 1.000000000
1449
+ Tc P
1450
+ 3.449005000 -0.722775104
1451
+ 2.692737000 0.764589628
1452
+ 0.944273707 0.645332252
1453
+ 0.413481486 0.271956688
1454
+ Tc P
1455
+ 0.154881523 1.000000000
1456
+ Tc P
1457
+ 0.040300000 1.000000000
1458
+ Tc P
1459
+ 0.013433333 1.000000000
1460
+ Tc D
1461
+ 5.090626870 -0.032176405
1462
+ 2.015617851 0.212808025
1463
+ 0.881138872 0.444033092
1464
+ 0.364270948 0.407969331
1465
+ Tc D
1466
+ 0.136784023 1.000000000
1467
+ #BASIS SET: (8s,7p,5d) -> [6s,4p,2d]
1468
+ Ru S
1469
+ 7.936570000 -1.177208335
1470
+ 5.984245000 1.619705959
1471
+ 4.882220000 0.510658076
1472
+ Ru S
1473
+ 1.103100216 1.000000000
1474
+ Ru S
1475
+ 0.498188753 1.000000000
1476
+ Ru S
1477
+ 0.106787114 1.000000000
1478
+ Ru S
1479
+ 0.039191776 1.000000000
1480
+ Ru S
1481
+ 0.013063925 1.000000000
1482
+ Ru P
1483
+ 3.754609000 -0.707778736
1484
+ 2.916571000 0.749543915
1485
+ 1.032220957 0.646606096
1486
+ 0.452495538 0.270290868
1487
+ Ru P
1488
+ 0.169870422 1.000000000
1489
+ Ru P
1490
+ 0.043000000 1.000000000
1491
+ Ru P
1492
+ 0.014333333 1.000000000
1493
+ Ru D
1494
+ 5.734184662 -0.035266112
1495
+ 2.248368629 0.218025022
1496
+ 0.983769784 0.447095650
1497
+ 0.403794456 0.403717325
1498
+ Ru D
1499
+ 0.149786182 1.000000000
1500
+ #BASIS SET: (8s,7p,5d) -> [6s,4p,2d]
1501
+ Rh S
1502
+ 7.917744000 1.401404201
1503
+ 6.841207000 -1.797507266
1504
+ 2.959840000 -0.162257545
1505
+ Rh S
1506
+ 1.316664344 1.000000000
1507
+ Rh S
1508
+ 0.569071522 1.000000000
1509
+ Rh S
1510
+ 0.100596952 1.000000000
1511
+ Rh S
1512
+ 0.037071461 1.000000000
1513
+ Rh S
1514
+ 0.012357154 1.000000000
1515
+ Rh P
1516
+ 4.136079000 -0.551833280
1517
+ 2.946281000 0.613705335
1518
+ 1.079243192 0.640054345
1519
+ 0.466112178 0.259580508
1520
+ Rh P
1521
+ 0.174531700 1.000000000
1522
+ Rh P
1523
+ 0.041000000 1.000000000
1524
+ Rh P
1525
+ 0.013666667 1.000000000
1526
+ Rh D
1527
+ 6.884713164 -0.015962388
1528
+ 2.383730439 0.230475558
1529
+ 1.018438402 0.440758040
1530
+ 0.399574946 0.395676620
1531
+ Rh D
1532
+ 0.139511203 1.000000000
1533
+ #BASIS SET: (8s,7p,5d) -> [6s,4p,2d]
1534
+ Pd S
1535
+ 8.475640000 1.239239108
1536
+ 7.165717000 -1.656310997
1537
+ 3.182110000 -0.131786191
1538
+ Pd S
1539
+ 1.397364420 1.000000000
1540
+ Pd S
1541
+ 0.605329559 1.000000000
1542
+ Pd S
1543
+ 0.102295142 1.000000000
1544
+ Pd S
1545
+ 0.037338973 1.000000000
1546
+ Pd S
1547
+ 0.012446324 1.000000000
1548
+ Pd P
1549
+ 4.246097000 -0.823241050
1550
+ 3.392594000 0.870846599
1551
+ 1.197589126 0.635122258
1552
+ 0.526737506 0.272253388
1553
+ Pd P
1554
+ 0.206070941 1.000000000
1555
+ Pd P
1556
+ 0.037000000 1.000000000
1557
+ Pd P
1558
+ 0.012333333 1.000000000
1559
+ Pd D
1560
+ 7.361329098 -0.017199886
1561
+ 2.629103726 0.233137453
1562
+ 1.129274463 0.445363859
1563
+ 0.444716599 0.392936504
1564
+ Pd D
1565
+ 0.155448938 1.000000000
1566
+ #BASIS SET: (8s,7p,5d) -> [6s,4p,2d]
1567
+ Ag S
1568
+ 9.088442000 -1.980891880
1569
+ 7.540731000 2.755451335
1570
+ 2.794005000 0.227154084
1571
+ Ag S
1572
+ 1.491813585 1.000000000
1573
+ Ag S
1574
+ 0.635791594 1.000000000
1575
+ Ag S
1576
+ 0.103684142 1.000000000
1577
+ Ag S
1578
+ 0.037460004 1.000000000
1579
+ Ag S
1580
+ 0.012486668 1.000000000
1581
+ Ag P
1582
+ 4.451240000 -0.993521038
1583
+ 3.675263000 1.050052524
1584
+ 1.261062091 0.647475325
1585
+ 0.542124775 0.256215507
1586
+ Ag P
1587
+ 0.202216170 1.000000000
1588
+ Ag P
1589
+ 0.041200000 1.000000000
1590
+ Ag P
1591
+ 0.013733333 1.000000000
1592
+ Ag D
1593
+ 7.795667229 -0.017042912
1594
+ 2.892651024 0.234461548
1595
+ 1.247427320 0.447658775
1596
+ 0.493138177 0.390649546
1597
+ Ag D
1598
+ 0.172850326 1.000000000
1599
+ #BASIS SET: (8s,7p,5d) -> [6s,4p,2d]
1600
+ Cd S
1601
+ 9.727011000 -1.793007532
1602
+ 7.837523000 2.611031897
1603
+ 5.089194000 0.107484289
1604
+ Cd S
1605
+ 1.498173833 1.000000000
1606
+ Cd S
1607
+ 0.672813831 1.000000000
1608
+ Cd S
1609
+ 0.132974249 1.000000000
1610
+ Cd S
1611
+ 0.046915090 1.000000000
1612
+ Cd S
1613
+ 0.015638363 1.000000000
1614
+ Cd P
1615
+ 4.742716000 -1.041192305
1616
+ 3.936655000 1.100368233
1617
+ 1.356924314 0.653666394
1618
+ 0.587915695 0.246323691
1619
+ Cd P
1620
+ 0.213712396 1.000000000
1621
+ Cd P
1622
+ 0.051600000 1.000000000
1623
+ Cd P
1624
+ 0.017200000 1.000000000
1625
+ Cd D
1626
+ 7.863104086 -0.021376239
1627
+ 3.293505913 0.225963996
1628
+ 1.450367603 0.452944030
1629
+ 0.593733168 0.392189720
1630
+ Cd D
1631
+ 0.217601415 1.000000000
1632
+ #BASIS SET: (11s,8p,6d) -> [5s,5p,2d]
1633
+ In S
1634
+ 283.522974450 0.000701321
1635
+ 23.324282101 -0.090887432
1636
+ 16.868026844 0.280968252
1637
+ 6.786649814 -0.706978325
1638
+ 1.678259602 0.986716449
1639
+ 0.783968704 0.625685763
1640
+ In S
1641
+ 1.827665478 -0.341516402
1642
+ 0.837534925 -0.596967243
1643
+ In S
1644
+ 0.166430690 1.000000000
1645
+ In S
1646
+ 0.061143743 1.000000000
1647
+ In S
1648
+ 0.020381248 1.000000000
1649
+ In P
1650
+ 14.699191826 0.092248042
1651
+ 8.870903805 -0.324370293
1652
+ 1.134290589 0.611622170
1653
+ 0.526676524 0.176096404
1654
+ In P
1655
+ 2.328443367 1.000000000
1656
+ In P
1657
+ 0.168591449 1.000000000
1658
+ In P
1659
+ 0.050070381 1.000000000
1660
+ In P
1661
+ 0.016690127 1.000000000
1662
+ In D
1663
+ 31.378655926 0.005400700
1664
+ 18.290046326 -0.011208559
1665
+ 3.255189459 0.303845192
1666
+ 1.387484258 0.540781100
1667
+ 0.542489627 0.382326800
1668
+ In D
1669
+ 0.180000000 1.000000000
1670
+ #BASIS SET: (11s,8p,6d) -> [5s,5p,2d]
1671
+ Sn S
1672
+ 375.951561770 0.001522488
1673
+ 23.661818008 -0.167760650
1674
+ 19.946281315 0.339890904
1675
+ 6.824027045 -0.844417915
1676
+ 1.877148872 0.926469528
1677
+ 0.820331992 0.530910945
1678
+ Sn S
1679
+ 10.341549887 -0.009033112
1680
+ 1.367252416 0.229808777
1681
+ Sn S
1682
+ 0.183148438 1.000000000
1683
+ Sn S
1684
+ 0.069547226 1.000000000
1685
+ Sn S
1686
+ 0.023182409 1.000000000
1687
+ Sn P
1688
+ 21.293597748 0.037103218
1689
+ 8.817184250 -0.323517097
1690
+ 1.234702837 0.838467609
1691
+ 0.578691426 0.232949770
1692
+ Sn P
1693
+ 2.508405028 1.000000000
1694
+ Sn P
1695
+ 0.212985777 1.000000000
1696
+ Sn P
1697
+ 0.067364585 1.000000000
1698
+ Sn P
1699
+ 0.022454862 1.000000000
1700
+ Sn D
1701
+ 39.693023177 0.003918573
1702
+ 20.852179275 -0.006821007
1703
+ 3.690783277 0.279384205
1704
+ 1.584940453 0.526074099
1705
+ 0.627726934 0.361494653
1706
+ Sn D
1707
+ 0.205000000 1.000000000
1708
+ #BASIS SET: (11s,8p,6d) -> [5s,5p,2d]
1709
+ Sb S
1710
+ 372.761391660 0.001587806
1711
+ 22.689478596 -0.150276056
1712
+ 18.391547037 0.359158130
1713
+ 7.640627141 -0.748050911
1714
+ 1.905200023 0.920175817
1715
+ 0.930071078 0.467540796
1716
+ Sb S
1717
+ 10.584496987 -0.014845337
1718
+ 1.468024277 0.352894920
1719
+ Sb S
1720
+ 0.216211900 1.000000000
1721
+ Sb S
1722
+ 0.083546307 1.000000000
1723
+ Sb S
1724
+ 0.027848769 1.000000000
1725
+ Sb P
1726
+ 15.926550950 0.132069500
1727
+ 10.052739237 -0.415111493
1728
+ 1.268218373 0.741979726
1729
+ 0.571966209 0.155807727
1730
+ Sb P
1731
+ 2.619075124 1.000000000
1732
+ Sb P
1733
+ 0.251832827 1.000000000
1734
+ Sb P
1735
+ 0.083389128 1.000000000
1736
+ Sb P
1737
+ 0.027796376 1.000000000
1738
+ Sb D
1739
+ 45.485063360 0.003255642
1740
+ 18.504059617 -0.005495297
1741
+ 3.915603231 0.279888064
1742
+ 1.714219601 0.512733778
1743
+ 0.696754782 0.332888027
1744
+ Sb D
1745
+ 0.230600000 1.000000000
1746
+ #BASIS SET: (11s,8p,6d) -> [5s,5p,2d]
1747
+ Te S
1748
+ 396.479546590 0.002630773
1749
+ 21.919773309 -0.132035171
1750
+ 18.061271390 0.362031978
1751
+ 8.140346324 -0.755911203
1752
+ 2.070599880 0.791929284
1753
+ 0.977151851 0.405583425
1754
+ Te S
1755
+ 11.263563841 -0.015212984
1756
+ 1.612269606 0.352021405
1757
+ Te S
1758
+ 0.250954017 1.000000000
1759
+ Te S
1760
+ 0.097478453 1.000000000
1761
+ Te S
1762
+ 0.032492818 1.000000000
1763
+ Te P
1764
+ 17.479502221 0.115177992
1765
+ 10.433943171 -0.412053027
1766
+ 1.362302476 0.787605781
1767
+ 0.592396163 0.152832990
1768
+ Te P
1769
+ 2.796173767 1.000000000
1770
+ Te P
1771
+ 0.297664010 1.000000000
1772
+ Te P
1773
+ 0.096151090 1.000000000
1774
+ Te P
1775
+ 0.032050363 1.000000000
1776
+ Te D
1777
+ 50.821835991 0.003376347
1778
+ 18.884095378 -0.003522141
1779
+ 4.252730463 0.282542161
1780
+ 1.875755709 0.520393729
1781
+ 0.770692828 0.322135417
1782
+ Te D
1783
+ 0.250000000 1.000000000
1784
+ #BASIS SET: (11s,8p,6d) -> [5s,5p,2d]
1785
+ I S
1786
+ 445.904891760 0.002003729
1787
+ 23.336842412 -0.149893973
1788
+ 19.583446104 0.364364749
1789
+ 8.511208919 -0.755381382
1790
+ 2.199616186 0.828163594
1791
+ 1.066897045 0.421610481
1792
+ I S
1793
+ 11.720547572 -0.016160235
1794
+ 1.762598645 0.352715252
1795
+ I S
1796
+ 0.286974763 1.000000000
1797
+ I S
1798
+ 0.112276096 1.000000000
1799
+ I S
1800
+ 0.037425365 1.000000000
1801
+ I P
1802
+ 20.499027254 0.077159336
1803
+ 10.558754576 -0.383703728
1804
+ 1.501589548 0.835541747
1805
+ 0.645971731 0.167872595
1806
+ I P
1807
+ 3.028865677 1.000000000
1808
+ I P
1809
+ 0.345065918 1.000000000
1810
+ I P
1811
+ 0.111345138 1.000000000
1812
+ I P
1813
+ 0.037115046 1.000000000
1814
+ I D
1815
+ 51.235354920 0.004034513
1816
+ 15.616239482 -0.005076811
1817
+ 4.526600214 0.291510654
1818
+ 2.052980877 0.511457836
1819
+ 0.876402816 0.312320253
1820
+ I D
1821
+ 0.309000000 1.000000000
1822
+ #BASIS SET: (12s,11p,8d,2f) -> [7s,6p,3d,2f]
1823
+ Xe S
1824
+ 6420.248165600 0.000250922
1825
+ 983.545306640 0.001625195
1826
+ 219.438813640 0.004603711
1827
+ 23.012587807 -0.146987072
1828
+ 18.048324490 0.575248703
1829
+ Xe S
1830
+ 11.752550163 0.660384202
1831
+ 6.239091720 0.384705247
1832
+ Xe S
1833
+ 2.625721132 1.000000000
1834
+ Xe S
1835
+ 1.290504294 1.000000000
1836
+ Xe S
1837
+ 0.362041851 1.000000000
1838
+ Xe S
1839
+ 0.140698881 1.000000000
1840
+ Xe S
1841
+ 0.046899627 1.000000000
1842
+ Xe P
1843
+ 193.814325450 0.000953948
1844
+ 21.725228086 0.057393353
1845
+ 9.889160564 -0.279742666
1846
+ Xe P
1847
+ 13.960683826 -0.050950158
1848
+ 4.092894710 0.366692118
1849
+ 2.254681546 0.726194569
1850
+ 1.154659618 0.355558717
1851
+ Xe P
1852
+ 0.523219231 1.000000000
1853
+ Xe P
1854
+ 0.219455698 1.000000000
1855
+ Xe P
1856
+ 0.086158997 1.000000000
1857
+ Xe P
1858
+ 0.028719666 1.000000000
1859
+ Xe D
1860
+ 135.603000380 0.000818735
1861
+ 38.727062692 0.006089765
1862
+ 15.377328089 -0.009278299
1863
+ 5.260253769 0.228907856
1864
+ 2.659062742 0.444344071
1865
+ 1.293820512 0.360294830
1866
+ Xe D
1867
+ 0.580508301 1.000000000
1868
+ Xe D
1869
+ 0.180000000 1.000000000
1870
+ Xe F
1871
+ 0.496527930 1.000000000
1872
+ Xe F
1873
+ 2.500000000 1.000000000
1874
+ #BASIS SET: (8s,7p,2d) -> [6s,4p,2d]
1875
+ Cs S
1876
+ 5.877811344 0.128599950
1877
+ 4.363153829 -0.346325697
1878
+ 1.804847516 0.699306371
1879
+ Cs S
1880
+ 0.374852371 1.000000000
1881
+ Cs S
1882
+ 0.163848588 1.000000000
1883
+ Cs S
1884
+ 0.027230462 1.000000000
1885
+ Cs S
1886
+ 0.011991533 1.000000000
1887
+ Cs S
1888
+ 0.003997178 1.000000000
1889
+ Cs P
1890
+ 4.275185615 0.045723074
1891
+ 1.965666336 -0.250199620
1892
+ 0.476891952 0.556608501
1893
+ 0.215297496 0.582185534
1894
+ Cs P
1895
+ 0.091450850 1.000000000
1896
+ Cs P
1897
+ 0.017592078 1.000000000
1898
+ Cs P
1899
+ 0.005864026 1.000000000
1900
+ Cs D
1901
+ 0.133000000 1.000000000
1902
+ Cs D
1903
+ 0.033216215 1.000000000
1904
+ #BASIS SET: (7s,7p,5d) -> [5s,4p,2d]
1905
+ Ba S
1906
+ 2.396190000 -5.955476671
1907
+ 2.243305000 6.680564824
1908
+ 0.717402000 -0.570553470
1909
+ Ba S
1910
+ 0.274200735 1.000000000
1911
+ Ba S
1912
+ 0.040933264 1.000000000
1913
+ Ba S
1914
+ 0.018060156 1.000000000
1915
+ Ba S
1916
+ 0.006020052 1.000000000
1917
+ Ba P
1918
+ 2.926742000 0.798152768
1919
+ 2.520718000 -1.070754883
1920
+ 0.675781809 0.349407814
1921
+ 0.319858445 0.650411107
1922
+ Ba P
1923
+ 0.132217924 1.000000000
1924
+ Ba P
1925
+ 0.033039565 1.000000000
1926
+ Ba P
1927
+ 0.011013188 1.000000000
1928
+ Ba D
1929
+ 0.966315000 -0.908938000
1930
+ 0.893828000 0.947240000
1931
+ 0.273195000 0.322057000
1932
+ 0.103891000 0.473260000
1933
+ Ba D
1934
+ 0.035578000 1.000000000
1935
+ #BASIS SET: (8s,7p,5d) -> [7s,4p,2d]
1936
+ La S
1937
+ 5.087399000 -0.441737079
1938
+ 4.270978000 0.858124897
1939
+ La S
1940
+ 2.182380400 1.000000000
1941
+ La S
1942
+ 0.489549265 1.000000000
1943
+ La S
1944
+ 0.232920325 1.000000000
1945
+ La S
1946
+ 0.055595530 1.000000000
1947
+ La S
1948
+ 0.022795185 1.000000000
1949
+ La S
1950
+ 0.007598395 1.000000000
1951
+ La P
1952
+ 3.025161000 -0.285802667
1953
+ 2.382095000 0.517183646
1954
+ 0.672466581 -0.448231160
1955
+ 0.325194272 -0.588648439
1956
+ La P
1957
+ 0.136354894 1.000000000
1958
+ La P
1959
+ 0.025100000 1.000000000
1960
+ La P
1961
+ 0.008366667 1.000000000
1962
+ La D
1963
+ 1.266718202 -0.174455794
1964
+ 0.890498827 0.251372362
1965
+ 0.329472910 0.446040682
1966
+ 0.133987888 0.448782772
1967
+ La D
1968
+ 0.051275503 1.000000000
1969
+ #BASIS SET: (15s,13p,9d,7f) -> [11s,7p,4d,3f]
1970
+ Ce S
1971
+ 66920.681013000 0.000005335
1972
+ 7142.418999500 0.000062907
1973
+ 1149.227900100 0.000408713
1974
+ 626.047400040 0.000080491
1975
+ 137.281299710 0.003558895
1976
+ Ce S
1977
+ 36.635533038 1.000000000
1978
+ Ce S
1979
+ 25.975592159 1.000000000
1980
+ Ce S
1981
+ 11.889999574 1.000000000
1982
+ Ce S
1983
+ 3.025214161 1.000000000
1984
+ Ce S
1985
+ 1.566877237 1.000000000
1986
+ Ce S
1987
+ 0.593268154 1.000000000
1988
+ Ce S
1989
+ 0.263431065 1.000000000
1990
+ Ce S
1991
+ 0.049133748 1.000000000
1992
+ Ce S
1993
+ 0.020685546 1.000000000
1994
+ Ce S
1995
+ 0.006895182 1.000000000
1996
+ Ce P
1997
+ 327.075619560 -0.000334897
1998
+ 109.945640070 -0.000262610
1999
+ 21.575915783 -0.070670946
2000
+ 13.204880001 0.248027970
2001
+ 2.900453997 -0.258309940
2002
+ Ce P
2003
+ 6.442659732 -0.108092520
2004
+ 3.787456911 -0.237999750
2005
+ 1.832821481 -0.197539930
2006
+ Ce P
2007
+ 1.053777129 1.000000000
2008
+ Ce P
2009
+ 0.527329104 1.000000000
2010
+ Ce P
2011
+ 0.213153218 1.000000000
2012
+ Ce P
2013
+ 0.034898393 1.000000000
2014
+ Ce P
2015
+ 0.011632798 1.000000000
2016
+ Ce D
2017
+ 351.432969510 0.000154146
2018
+ 111.982859580 0.000720607
2019
+ 35.871595375 0.006015576
2020
+ 13.727132278 -0.062660282
2021
+ 7.430018990 0.180240011
2022
+ 3.362210864 0.433074840
2023
+ Ce D
2024
+ 1.431236588 1.000000000
2025
+ Ce D
2026
+ 0.437091743 1.000000000
2027
+ Ce D
2028
+ 0.127354872 1.000000000
2029
+ Ce F
2030
+ 79.378991738 0.004576677
2031
+ 28.911396995 0.033441257
2032
+ 13.740248106 0.084318250
2033
+ 6.226629563 0.210598900
2034
+ 2.520764423 0.321181870
2035
+ Ce F
2036
+ 0.948119205 1.000000000
2037
+ Ce F
2038
+ 0.313874998 1.000000000
2039
+ #BASIS SET: (15s,13p,9d,7f) -> [11s,7p,4d,3f]
2040
+ Pr S
2041
+ 66920.681015000 0.000007637
2042
+ 10906.625000000 0.000051569
2043
+ 2635.414699600 0.000245019
2044
+ 713.905100610 0.000877224
2045
+ 140.013899670 0.004175617
2046
+ Pr S
2047
+ 38.100154093 1.000000000
2048
+ Pr S
2049
+ 27.016551206 1.000000000
2050
+ Pr S
2051
+ 12.532871591 1.000000000
2052
+ Pr S
2053
+ 3.166794954 1.000000000
2054
+ Pr S
2055
+ 1.647754601 1.000000000
2056
+ Pr S
2057
+ 0.615749741 1.000000000
2058
+ Pr S
2059
+ 0.277502981 1.000000000
2060
+ Pr S
2061
+ 0.052191416 1.000000000
2062
+ Pr S
2063
+ 0.021039700 1.000000000
2064
+ Pr S
2065
+ 0.007013233 1.000000000
2066
+ Pr P
2067
+ 335.085961050 -0.000396831
2068
+ 109.623900030 -0.000884797
2069
+ 22.097167348 -0.070603385
2070
+ 13.617749969 0.247477150
2071
+ 2.833793399 -0.257761340
2072
+ Pr P
2073
+ 6.425983417 -0.108339670
2074
+ 4.071644627 -0.240273400
2075
+ 1.876616929 -0.197179440
2076
+ Pr P
2077
+ 0.876593485 1.000000000
2078
+ Pr P
2079
+ 0.437303321 1.000000000
2080
+ Pr P
2081
+ 0.187928362 1.000000000
2082
+ Pr P
2083
+ 0.035682474 1.000000000
2084
+ Pr P
2085
+ 0.011894158 1.000000000
2086
+ Pr D
2087
+ 354.291458850 0.000192953
2088
+ 107.356161420 0.000982618
2089
+ 36.668977420 0.007835409
2090
+ 14.289045043 -0.046781474
2091
+ 7.310666975 0.202243930
2092
+ 3.382484162 0.435522380
2093
+ Pr D
2094
+ 1.454783024 1.000000000
2095
+ Pr D
2096
+ 0.441012655 1.000000000
2097
+ Pr D
2098
+ 0.126741533 1.000000000
2099
+ Pr F
2100
+ 80.308931263 0.005108488
2101
+ 29.466393817 0.040588974
2102
+ 14.273415822 0.087182341
2103
+ 6.938616387 0.208579180
2104
+ 2.911715731 0.332352950
2105
+ Pr F
2106
+ 1.122783643 1.000000000
2107
+ Pr F
2108
+ 0.384943843 1.000000000
2109
+ #BASIS SET: (15s,13p,9d,7f) -> [11s,7p,4d,3f]
2110
+ Nd S
2111
+ 67945.589998000 0.000015300
2112
+ 9404.408299900 0.000126744
2113
+ 2084.317699300 0.000612217
2114
+ 586.989501460 0.001773947
2115
+ 142.940599590 0.005391481
2116
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2117
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2118
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2119
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2120
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2121
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2122
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2123
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2124
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2125
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2126
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2127
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2128
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2129
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2130
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2131
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2132
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2133
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2134
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2135
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2136
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2137
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2138
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2139
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2140
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2141
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2142
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2143
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2144
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2145
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2146
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2147
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2148
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2149
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2150
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2151
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2152
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2153
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2154
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2155
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2156
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2157
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2158
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2159
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2160
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2161
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2162
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2163
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2164
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2165
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2166
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2167
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2168
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2169
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2170
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2171
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2172
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2173
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2174
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2175
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2176
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2177
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2178
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2179
+ #BASIS SET: (15s,13p,9d,7f) -> [11s,7p,4d,3f]
2180
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2181
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2182
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2183
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2184
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2185
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2186
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2187
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2188
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2189
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2190
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2191
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2193
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2195
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2196
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2197
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2198
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2199
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2200
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2201
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2202
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2203
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2204
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2205
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2206
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2207
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2208
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2209
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2210
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2211
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2212
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2213
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2214
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2215
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2216
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2217
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2218
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2219
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2220
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2221
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2222
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2223
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2224
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2225
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2226
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2227
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2228
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2229
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2230
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2231
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2232
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2233
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2234
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2235
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2236
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2237
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2238
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2239
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2240
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2241
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2242
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2243
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2244
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2245
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2246
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2247
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2248
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2249
+ #BASIS SET: (15s,13p,9d,7f) -> [11s,7p,4d,3f]
2250
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2251
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2252
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2253
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2254
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2255
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2256
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2257
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2258
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2259
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2260
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2261
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2262
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2263
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2264
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2265
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2267
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2268
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2269
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2270
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2271
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2272
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2273
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2274
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2275
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2277
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2278
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2279
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2280
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2281
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2282
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2283
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2284
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2285
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2286
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2287
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2288
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2289
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2290
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2291
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2292
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2293
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2295
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2297
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2298
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2299
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2300
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2301
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2302
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2303
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2304
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2305
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2306
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2307
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2308
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2309
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2310
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2311
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2312
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2313
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2314
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2315
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2316
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2317
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2318
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2319
+ #BASIS SET: (15s,13p,9d,7f) -> [11s,7p,4d,3f]
2320
+ Eu S
2321
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2322
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2323
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2324
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2325
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2326
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2327
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2328
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2329
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2330
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2331
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2332
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2333
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2334
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2335
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2336
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2337
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2338
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2339
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2340
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2341
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2342
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2343
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2344
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2345
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2347
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2348
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2349
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2350
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2351
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2352
+ Eu P
2353
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2354
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2355
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2356
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2357
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2358
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2359
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2360
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2361
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2362
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2363
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2364
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2365
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2367
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2368
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2369
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2370
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2371
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2372
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2373
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2374
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2375
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2376
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2377
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2378
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2380
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2382
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2383
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2384
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2385
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2386
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2387
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2388
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2389
+ #BASIS SET: (15s,13p,9d,7f) -> [11s,7p,4d,3f]
2390
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2391
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2392
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2393
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2394
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2395
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2396
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2397
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2398
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2399
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2400
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2401
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2402
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2403
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2404
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2405
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2406
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2407
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2408
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2409
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2410
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2411
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2412
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2413
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2414
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2415
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2416
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2417
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2418
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2419
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2420
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2421
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2422
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2423
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2424
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2425
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2426
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2427
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2428
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2429
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2430
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2431
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2432
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2433
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2435
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2437
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2438
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2439
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2440
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2441
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2443
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2444
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2445
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2446
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2448
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2450
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2451
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2452
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2453
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2454
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2455
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2456
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2457
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2458
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2459
+ #BASIS SET: (15s,13p,9d,7f) -> [11s,7p,4d,3f]
2460
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2461
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2462
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2463
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2464
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2465
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2466
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2467
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2468
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2469
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2470
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2471
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2472
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2473
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2474
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2475
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2476
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2477
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2478
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2479
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2480
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2481
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2482
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2483
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2484
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2485
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2486
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2487
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2488
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2489
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2490
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2491
+ 3.729958064 -0.264257000
2492
+ Tb P
2493
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2494
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2495
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2496
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2497
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2498
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2499
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2500
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2501
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2502
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2503
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2504
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2505
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2506
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2507
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2508
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2509
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2510
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2511
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2512
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2513
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2514
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2515
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2516
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2517
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2518
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2519
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2520
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2521
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2522
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2523
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2524
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2525
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2526
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2527
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2528
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2529
+ #BASIS SET: (15s,13p,9d,7f) -> [11s,7p,4d,3f]
2530
+ Dy S
2531
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2532
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2533
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2534
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2535
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2536
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2537
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2538
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2539
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2540
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2541
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2542
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2543
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2545
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2547
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2548
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2549
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2551
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2552
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2553
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2554
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2555
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2556
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2557
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2558
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2559
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2560
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2561
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2562
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2563
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2564
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2565
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2566
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2567
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2568
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2569
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2570
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2571
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2572
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2573
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2574
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2575
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2577
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2578
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2579
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2580
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2581
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2582
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2583
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2584
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2585
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2586
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2587
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2588
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2589
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2590
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2591
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2592
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2593
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2594
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2595
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2596
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2597
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2598
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2599
+ #BASIS SET: (15s,13p,9d,7f) -> [11s,7p,4d,3f]
2600
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2601
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2602
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2603
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2604
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2605
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2606
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2607
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2609
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2610
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2611
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2612
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2613
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2614
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2615
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2617
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2618
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2619
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2620
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2621
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2622
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2623
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2624
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2625
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2626
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2627
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2628
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2629
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2630
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2631
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2632
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2633
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2634
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2635
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2636
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2637
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2638
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2639
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2640
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2641
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2642
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2643
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2644
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2645
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2646
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2647
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2648
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2649
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2650
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2651
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2652
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2653
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2654
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2655
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2656
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2657
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2658
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2659
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2660
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2661
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2662
+ 18.662280664 0.163656881
2663
+ 8.348630109 0.295824690
2664
+ 3.566536392 0.343694150
2665
+ Ho F
2666
+ 1.441388100 1.000000000
2667
+ Ho F
2668
+ 0.507071365 1.000000000
2669
+ #BASIS SET: (15s,14p,9d,7f) -> [11s,8p,4d,3f]
2670
+ Er S
2671
+ 89905.087967000 0.000062782
2672
+ 13532.874009000 0.000476571
2673
+ 3087.304185100 0.002260541
2674
+ 870.919883650 0.006708632
2675
+ 263.426199560 0.010879331
2676
+ Er S
2677
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2678
+ Er S
2679
+ 37.581382089 1.000000000
2680
+ Er S
2681
+ 18.912971679 1.000000000
2682
+ Er S
2683
+ 4.623921450 1.000000000
2684
+ Er S
2685
+ 2.304193097 1.000000000
2686
+ Er S
2687
+ 0.858634130 1.000000000
2688
+ Er S
2689
+ 0.371102628 1.000000000
2690
+ Er S
2691
+ 0.061662491 1.000000000
2692
+ Er S
2693
+ 0.024584445 1.000000000
2694
+ Er S
2695
+ 0.008194815 1.000000000
2696
+ Er P
2697
+ 414.602370000 -0.004862171
2698
+ 108.843296260 -0.015954631
2699
+ 31.617029575 -0.056262593
2700
+ 16.756354088 0.234059790
2701
+ 4.324681192 -0.308213740
2702
+ Er P
2703
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2704
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2705
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2706
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2707
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2708
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2709
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2710
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2711
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2712
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2713
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2714
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2715
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2716
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2717
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2718
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2719
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2720
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2721
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2722
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2723
+ 8.656594805 0.288434000
2724
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2725
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2726
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2727
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2728
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2729
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2730
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2731
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2732
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2733
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2734
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2735
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2736
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2737
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2738
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2739
+ Er F
2740
+ 0.520011677 1.000000000
2741
+ #BASIS SET: (15s,14p,9d,7f) -> [11s,8p,4d,3f]
2742
+ Tm S
2743
+ 91965.759228000 0.000055384
2744
+ 13821.594353000 0.000427744
2745
+ 3143.752172900 0.002020435
2746
+ 882.601278150 0.005939491
2747
+ 261.847892780 0.009676723
2748
+ Tm S
2749
+ 55.446250820 1.000000000
2750
+ Tm S
2751
+ 39.701306530 1.000000000
2752
+ Tm S
2753
+ 19.614500411 1.000000000
2754
+ Tm S
2755
+ 4.805526629 1.000000000
2756
+ Tm S
2757
+ 2.395862192 1.000000000
2758
+ Tm S
2759
+ 0.886000329 1.000000000
2760
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2761
+ 0.382966457 1.000000000
2762
+ Tm S
2763
+ 0.063324394 1.000000000
2764
+ Tm S
2765
+ 0.024839453 1.000000000
2766
+ Tm S
2767
+ 0.008279818 1.000000000
2768
+ Tm P
2769
+ 447.740347690 -0.005608276
2770
+ 126.615980610 -0.015740707
2771
+ 42.846030212 -0.035693240
2772
+ 14.620143654 0.237072326
2773
+ 5.382692533 -0.306065714
2774
+ Tm P
2775
+ 11.997380080 -0.152604774
2776
+ 9.693948861 -0.204945354
2777
+ 2.051156311 -0.192771879
2778
+ Tm P
2779
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2780
+ Tm P
2781
+ 1.074821275 1.000000000
2782
+ Tm P
2783
+ 0.390174158 1.000000000
2784
+ Tm P
2785
+ 0.086765808 1.000000000
2786
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2787
+ 0.028346700 1.000000000
2788
+ Tm P
2789
+ 0.009448900 1.000000000
2790
+ Tm D
2791
+ 463.652322040 0.001538196
2792
+ 140.856226540 0.012431267
2793
+ 53.717359731 0.051098329
2794
+ 22.468683724 0.112792456
2795
+ 8.938098339 0.294520981
2796
+ 4.343777317 0.446671071
2797
+ Tm D
2798
+ 1.918372021 1.000000000
2799
+ Tm D
2800
+ 0.544185750 1.000000000
2801
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2802
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2803
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2804
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2805
+ 40.949653187 0.063002895
2806
+ 19.695397309 0.175868416
2807
+ 8.731555694 0.309675107
2808
+ 3.668946847 0.350853526
2809
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2810
+ 1.445942955 1.000000000
2811
+ Tm F
2812
+ 0.502450348 1.000000000
2813
+ #BASIS SET: (15s,14p,9d,7f) -> [11s,8p,4d,3f]
2814
+ Yb S
2815
+ 91989.726027000 0.000052187
2816
+ 13799.296585000 0.000367582
2817
+ 3096.005003900 0.001836840
2818
+ 869.110124920 0.005084029
2819
+ 250.893413190 0.008860607
2820
+ Yb S
2821
+ 58.413769586 1.000000000
2822
+ Yb S
2823
+ 41.782846557 1.000000000
2824
+ Yb S
2825
+ 20.259771605 1.000000000
2826
+ Yb S
2827
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2828
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2829
+ 2.482572980 1.000000000
2830
+ Yb S
2831
+ 0.917594598 1.000000000
2832
+ Yb S
2833
+ 0.385515150 1.000000000
2834
+ Yb S
2835
+ 0.061370083 1.000000000
2836
+ Yb S
2837
+ 0.024997100 1.000000000
2838
+ Yb S
2839
+ 0.008332367 1.000000000
2840
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2841
+ 416.867009560 -0.016268481
2842
+ 96.481417683 -0.058162218
2843
+ 40.013959677 -0.042501611
2844
+ 15.610360735 0.239121705
2845
+ 6.088765236 -0.305822867
2846
+ Yb P
2847
+ 8.356152431 -0.170014155
2848
+ 7.225544222 -0.202977548
2849
+ 1.920808452 -0.192890411
2850
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2851
+ 3.777076452 1.000000000
2852
+ Yb P
2853
+ 1.054593162 1.000000000
2854
+ Yb P
2855
+ 0.375627620 1.000000000
2856
+ Yb P
2857
+ 0.079149271 1.000000000
2858
+ Yb P
2859
+ 0.025355671 1.000000000
2860
+ Yb P
2861
+ 0.008451890 1.000000000
2862
+ Yb D
2863
+ 388.964827360 0.002551507
2864
+ 137.491302740 0.014528610
2865
+ 55.792345891 0.060991557
2866
+ 22.571827044 0.144124825
2867
+ 9.003564347 0.287211787
2868
+ 4.297689036 0.445454163
2869
+ Yb D
2870
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2871
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2872
+ 0.518229295 1.000000000
2873
+ Yb D
2874
+ 0.151721227 1.000000000
2875
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2876
+ 106.010351850 0.009965943
2877
+ 39.247515245 0.073022900
2878
+ 17.204384375 0.197217451
2879
+ 7.313936774 0.306387187
2880
+ 2.989650833 0.303850671
2881
+ Yb F
2882
+ 1.147111613 1.000000000
2883
+ Yb F
2884
+ 0.380422678 1.000000000
2885
+ #BASIS SET: (15s,14p,9d,7f) -> [11s,8p,4d,3f]
2886
+ Lu S
2887
+ 95170.170993000 0.000022048
2888
+ 15488.459998000 0.000145804
2889
+ 3776.246598600 0.000652032
2890
+ 1079.052204200 0.002038673
2891
+ 268.954008900 0.005127148
2892
+ Lu S
2893
+ 63.480150654 1.000000000
2894
+ Lu S
2895
+ 45.178236733 1.000000000
2896
+ Lu S
2897
+ 21.463101062 1.000000000
2898
+ Lu S
2899
+ 5.350128474 1.000000000
2900
+ Lu S
2901
+ 2.678432421 1.000000000
2902
+ Lu S
2903
+ 1.028699637 1.000000000
2904
+ Lu S
2905
+ 0.440655823 1.000000000
2906
+ Lu S
2907
+ 0.079102478 1.000000000
2908
+ Lu S
2909
+ 0.031295760 1.000000000
2910
+ Lu S
2911
+ 0.010431920 1.000000000
2912
+ Lu P
2913
+ 489.412448040 -0.005917276
2914
+ 133.953739520 -0.017374475
2915
+ 45.499231322 -0.035436273
2916
+ 15.561271894 0.237026740
2917
+ 5.848782479 -0.307159780
2918
+ Lu P
2919
+ 12.304490544 -0.153352980
2920
+ 11.051197278 -0.204112420
2921
+ 2.006954924 -0.192742190
2922
+ Lu P
2923
+ 3.775059997 1.000000000
2924
+ Lu P
2925
+ 1.135125125 1.000000000
2926
+ Lu P
2927
+ 0.404143489 1.000000000
2928
+ Lu P
2929
+ 0.081876438 1.000000000
2930
+ Lu P
2931
+ 0.029091072 1.000000000
2932
+ Lu P
2933
+ 0.009697024 1.000000000
2934
+ Lu D
2935
+ 487.982571080 0.002200377
2936
+ 146.934067180 0.017961502
2937
+ 55.761579916 0.074133589
2938
+ 22.898741759 0.161589250
2939
+ 9.104578783 0.308168770
2940
+ 4.145784632 0.448601520
2941
+ Lu D
2942
+ 1.738336379 1.000000000
2943
+ Lu D
2944
+ 0.473386443 1.000000000
2945
+ Lu D
2946
+ 0.121265811 1.000000000
2947
+ Lu F
2948
+ 110.274664420 0.010473143
2949
+ 41.223249497 0.075005497
2950
+ 17.728967182 0.202620050
2951
+ 7.426239264 0.306013279
2952
+ 3.043459452 0.293490930
2953
+ Lu F
2954
+ 1.175246262 1.000000000
2955
+ Lu F
2956
+ 0.389204829 1.000000000
2957
+ #BASIS SET: (8s,7p,5d) -> [7s,4p,2d]
2958
+ Hf S
2959
+ 14.592485000 -0.801962988
2960
+ 11.547491000 1.526160283
2961
+ Hf S
2962
+ 4.911297393 1.000000000
2963
+ Hf S
2964
+ 0.796654694 1.000000000
2965
+ Hf S
2966
+ 0.342340729 1.000000000
2967
+ Hf S
2968
+ 0.098109198 1.000000000
2969
+ Hf S
2970
+ 0.036190984 1.000000000
2971
+ Hf S
2972
+ 0.012063661 1.000000000
2973
+ Hf P
2974
+ 6.726531000 0.650762055
2975
+ 5.959979000 -0.837135086
2976
+ 1.092111705 0.505705063
2977
+ 0.497028232 0.519653887
2978
+ Hf P
2979
+ 0.202589738 1.000000000
2980
+ Hf P
2981
+ 0.033600000 1.000000000
2982
+ Hf P
2983
+ 0.011200000 1.000000000
2984
+ Hf D
2985
+ 3.982062323 -0.042446024
2986
+ 1.307798777 0.184092326
2987
+ 0.532723103 0.414844235
2988
+ 0.205649545 0.442243035
2989
+ Hf D
2990
+ 0.073099859 1.000000000
2991
+ #BASIS SET: (8s,7p,5d) -> [7s,4p,2d]
2992
+ Ta S
2993
+ 14.400000000 0.993432967
2994
+ 12.000000000 -1.651007797
2995
+ Ta S
2996
+ 5.070147730 1.000000000
2997
+ Ta S
2998
+ 0.860333565 1.000000000
2999
+ Ta S
3000
+ 0.371589389 1.000000000
3001
+ Ta S
3002
+ 0.107453363 1.000000000
3003
+ Ta S
3004
+ 0.039142777 1.000000000
3005
+ Ta S
3006
+ 0.013047592 1.000000000
3007
+ Ta P
3008
+ 7.418872000 0.269796952
3009
+ 5.698410000 -0.469688744
3010
+ 1.177721196 0.509051002
3011
+ 0.544785336 0.522981611
3012
+ Ta P
3013
+ 0.223092701 1.000000000
3014
+ Ta P
3015
+ 0.043100000 1.000000000
3016
+ Ta P
3017
+ 0.014366667 1.000000000
3018
+ Ta D
3019
+ 3.973879628 -0.052799311
3020
+ 1.452888481 0.185583195
3021
+ 0.610429085 0.429590716
3022
+ 0.242162765 0.434972282
3023
+ Ta D
3024
+ 0.087909318 1.000000000
3025
+ #BASIS SET: (8s,7p,5d) -> [7s,4p,2d]
3026
+ W S
3027
+ 15.000000000 -0.533155054
3028
+ 12.000000000 1.001414175
3029
+ W S
3030
+ 5.261096773 1.000000000
3031
+ W S
3032
+ 0.927853703 1.000000000
3033
+ W S
3034
+ 0.403344582 1.000000000
3035
+ W S
3036
+ 0.115859766 1.000000000
3037
+ W S
3038
+ 0.041800474 1.000000000
3039
+ W S
3040
+ 0.013933491 1.000000000
3041
+ W P
3042
+ 7.249657000 0.458572655
3043
+ 6.084876000 -0.667206863
3044
+ 1.252377781 0.520903520
3045
+ 0.585692089 0.518856875
3046
+ W P
3047
+ 0.241069643 1.000000000
3048
+ W P
3049
+ 0.040300000 1.000000000
3050
+ W P
3051
+ 0.013433333 1.000000000
3052
+ W D
3053
+ 4.013123133 -0.063416492
3054
+ 1.623745245 0.184527337
3055
+ 0.691874524 0.441216768
3056
+ 0.278658353 0.431584092
3057
+ W D
3058
+ 0.102252964 1.000000000
3059
+ #BASIS SET: (8s,7p,5d) -> [7s,4p,2d]
3060
+ Re S
3061
+ 14.781862000 -1.139519388
3062
+ 12.324075000 1.937142112
3063
+ Re S
3064
+ 5.509859728 1.000000000
3065
+ Re S
3066
+ 0.988741047 1.000000000
3067
+ Re S
3068
+ 0.428333120 1.000000000
3069
+ Re S
3070
+ 0.122968045 1.000000000
3071
+ Re S
3072
+ 0.043949852 1.000000000
3073
+ Re S
3074
+ 0.014649951 1.000000000
3075
+ Re P
3076
+ 7.404005000 0.545109379
3077
+ 6.350206000 -0.760960565
3078
+ 1.331171346 0.532522768
3079
+ 0.626596005 0.514830450
3080
+ Re P
3081
+ 0.259227187 1.000000000
3082
+ Re P
3083
+ 0.048300000 1.000000000
3084
+ Re P
3085
+ 0.016100000 1.000000000
3086
+ Re D
3087
+ 4.061627492 -0.076667295
3088
+ 1.848794329 0.180674952
3089
+ 0.787020484 0.451607669
3090
+ 0.320698432 0.432612363
3091
+ Re D
3092
+ 0.118927430 1.000000000
3093
+ #BASIS SET: (8s,7p,5d) -> [7s,4p,2d]
3094
+ Os S
3095
+ 15.286736000 -1.064711448
3096
+ 12.700638000 1.843319327
3097
+ Os S
3098
+ 5.709483250 1.000000000
3099
+ Os S
3100
+ 1.068922874 1.000000000
3101
+ Os S
3102
+ 0.467835437 1.000000000
3103
+ Os S
3104
+ 0.132534570 1.000000000
3105
+ Os S
3106
+ 0.047101983 1.000000000
3107
+ Os S
3108
+ 0.015700661 1.000000000
3109
+ Os P
3110
+ 7.936279000 0.338993697
3111
+ 6.303641000 -0.563794383
3112
+ 1.435157968 0.523600406
3113
+ 0.684427497 0.524453398
3114
+ Os P
3115
+ 0.283473950 1.000000000
3116
+ Os P
3117
+ 0.058100000 1.000000000
3118
+ Os P
3119
+ 0.019366667 1.000000000
3120
+ Os D
3121
+ 3.580815000 -0.427739323
3122
+ 3.196165000 0.445014040
3123
+ 1.055022635 0.436894597
3124
+ 0.415884066 0.482206058
3125
+ Os D
3126
+ 0.146535079 1.000000000
3127
+ #BASIS SET: (8s,7p,5d) -> [7s,4p,2d]
3128
+ Ir S
3129
+ 15.293709000 -1.673189979
3130
+ 13.573682000 2.393437898
3131
+ Ir S
3132
+ 5.821343654 1.000000000
3133
+ Ir S
3134
+ 1.152036427 1.000000000
3135
+ Ir S
3136
+ 0.511048953 1.000000000
3137
+ Ir S
3138
+ 0.140840436 1.000000000
3139
+ Ir S
3140
+ 0.049828673 1.000000000
3141
+ Ir S
3142
+ 0.016609558 1.000000000
3143
+ Ir P
3144
+ 8.669796000 0.214691873
3145
+ 6.245614000 -0.448630718
3146
+ 1.565703615 0.506533933
3147
+ 0.755774129 0.540522734
3148
+ Ir P
3149
+ 0.313060111 1.000000000
3150
+ Ir P
3151
+ 0.054800000 1.000000000
3152
+ Ir P
3153
+ 0.018266667 1.000000000
3154
+ Ir D
3155
+ 3.699485000 -0.548401560
3156
+ 3.361743000 0.568354258
3157
+ 1.117705371 0.443043815
3158
+ 0.443225349 0.470783949
3159
+ Ir D
3160
+ 0.156413051 1.000000000
3161
+ #BASIS SET: (8s,7p,5d) -> [7s,4p,2d]
3162
+ Pt S
3163
+ 16.559563000 -0.538088007
3164
+ 13.892440000 0.914021614
3165
+ Pt S
3166
+ 5.853104473 1.000000000
3167
+ Pt S
3168
+ 1.249864061 1.000000000
3169
+ Pt S
3170
+ 0.556064395 1.000000000
3171
+ Pt S
3172
+ 0.137930938 1.000000000
3173
+ Pt S
3174
+ 0.048989034 1.000000000
3175
+ Pt S
3176
+ 0.016329678 1.000000000
3177
+ Pt P
3178
+ 8.100000000 0.729556081
3179
+ 7.200000000 -0.954418073
3180
+ 1.558840292 0.571404903
3181
+ 0.732304022 0.495082343
3182
+ Pt P
3183
+ 0.302704847 1.000000000
3184
+ Pt P
3185
+ 0.050000000 1.000000000
3186
+ Pt P
3187
+ 0.016666667 1.000000000
3188
+ Pt D
3189
+ 4.629953683 -0.087774451
3190
+ 2.198024125 0.211583607
3191
+ 0.936299913 0.465338576
3192
+ 0.371600282 0.411291655
3193
+ Pt D
3194
+ 0.131559286 1.000000000
3195
+ #BASIS SET: (8s,7p,5d) -> [7s,4p,2d]
3196
+ Au S
3197
+ 20.115299000 -0.159107194
3198
+ 12.193477000 0.791055268
3199
+ Au S
3200
+ 6.073529437 1.000000000
3201
+ Au S
3202
+ 1.317445157 1.000000000
3203
+ Au S
3204
+ 0.585967682 1.000000000
3205
+ Au S
3206
+ 0.138754274 1.000000000
3207
+ Au S
3208
+ 0.048876986 1.000000000
3209
+ Au S
3210
+ 0.016292329 1.000000000
3211
+ Au P
3212
+ 8.609665000 0.500530186
3213
+ 7.335326000 -0.726815845
3214
+ 1.657529637 0.573155114
3215
+ 0.781593102 0.495790689
3216
+ Au P
3217
+ 0.323848407 1.000000000
3218
+ Au P
3219
+ 0.054000000 1.000000000
3220
+ Au P
3221
+ 0.018000000 1.000000000
3222
+ Au D
3223
+ 4.143949000 -0.370995666
3224
+ 3.568257000 0.401972338
3225
+ 1.234575713 0.460019886
3226
+ 0.481902323 0.461521310
3227
+ Au D
3228
+ 0.164906368 1.000000000
3229
+ #BASIS SET: (8s,7p,5d) -> [7s,4p,2d]
3230
+ Hg S
3231
+ 26.842049000 -0.026845096
3232
+ 10.320909000 0.817712781
3233
+ Hg S
3234
+ 6.365624229 1.000000000
3235
+ Hg S
3236
+ 1.389893210 1.000000000
3237
+ Hg S
3238
+ 0.637067427 1.000000000
3239
+ Hg S
3240
+ 0.160477251 1.000000000
3241
+ Hg S
3242
+ 0.056410423 1.000000000
3243
+ Hg S
3244
+ 0.018803474 1.000000000
3245
+ Hg P
3246
+ 9.772990000 0.212109405
3247
+ 7.169095000 -0.440263422
3248
+ 1.755956793 0.584063145
3249
+ 0.831456704 0.493597462
3250
+ Hg P
3251
+ 0.344949177 1.000000000
3252
+ Hg P
3253
+ 0.070000000 1.000000000
3254
+ Hg P
3255
+ 0.023333333 1.000000000
3256
+ Hg D
3257
+ 4.280000000 -0.320334143
3258
+ 3.480000000 0.377484702
3259
+ 1.253586993 0.483422759
3260
+ 0.508413669 0.434935232
3261
+ Hg D
3262
+ 0.185015994 1.000000000
3263
+ #BASIS SET: (11s,8p,6d) -> [5s,5p,2d]
3264
+ Tl S
3265
+ 45.356924655 0.005093816
3266
+ 20.278843336 -0.148057043
3267
+ 14.420612394 0.367684536
3268
+ 6.216190975 -0.668203946
3269
+ 1.500251118 0.962328067
3270
+ 0.763308793 0.331759994
3271
+ Tl S
3272
+ 7.819319528 -0.018828632
3273
+ 1.317690404 0.320934315
3274
+ Tl S
3275
+ 0.176435455 1.000000000
3276
+ Tl S
3277
+ 0.065296835 1.000000000
3278
+ Tl S
3279
+ 0.021765612 1.000000000
3280
+ Tl P
3281
+ 9.032305802 0.227388391
3282
+ 7.535641967 -0.351179759
3283
+ 1.052142200 0.256900856
3284
+ 0.503039327 0.084549943
3285
+ Tl P
3286
+ 2.006766091 1.000000000
3287
+ Tl P
3288
+ 0.166756051 1.000000000
3289
+ Tl P
3290
+ 0.048596401 1.000000000
3291
+ Tl P
3292
+ 0.016198800 1.000000000
3293
+ Tl D
3294
+ 9.442194076 0.058250777
3295
+ 7.441000338 -0.117891993
3296
+ 1.983161777 0.342320576
3297
+ 0.916717486 0.475572824
3298
+ 0.396472079 0.305280294
3299
+ Tl D
3300
+ 0.155000000 1.000000000
3301
+ #BASIS SET: (11s,8p,6d) -> [5s,5p,2d]
3302
+ Pb S
3303
+ 55.727520333 0.002968115
3304
+ 20.302912827 -0.143526344
3305
+ 14.558628750 0.375541885
3306
+ 6.537053097 -0.672530998
3307
+ 1.593390069 0.958875339
3308
+ 0.830514197 0.325936325
3309
+ Pb S
3310
+ 8.071947365 -0.020412061
3311
+ 1.416573749 0.328658290
3312
+ Pb S
3313
+ 0.204189334 1.000000000
3314
+ Pb S
3315
+ 0.077159008 1.000000000
3316
+ Pb S
3317
+ 0.025719669 1.000000000
3318
+ Pb P
3319
+ 9.553141220 0.205429440
3320
+ 7.532768513 -0.364075901
3321
+ 1.118553957 0.322174817
3322
+ 0.537398553 0.096677743
3323
+ Pb P
3324
+ 2.135986983 1.000000000
3325
+ Pb P
3326
+ 0.200274948 1.000000000
3327
+ Pb P
3328
+ 0.063408012 1.000000000
3329
+ Pb P
3330
+ 0.021136004 1.000000000
3331
+ Pb D
3332
+ 13.494505735 0.011571042
3333
+ 7.060977041 -0.066746645
3334
+ 2.158183537 0.339787609
3335
+ 1.014854142 0.485230393
3336
+ 0.446326729 0.296829240
3337
+ Pb D
3338
+ 0.175000000 1.000000000
3339
+ #BASIS SET: (11s,8p,6d) -> [5s,5p,2d]
3340
+ Bi S
3341
+ 175.196321020 0.000802789
3342
+ 19.820147783 -0.146244613
3343
+ 14.960110102 0.374357199
3344
+ 6.706578557 -0.684760177
3345
+ 1.739196752 0.909673221
3346
+ 0.945047306 0.386957978
3347
+ Bi S
3348
+ 8.463683291 -0.020037183
3349
+ 1.531783854 0.310544087
3350
+ Bi S
3351
+ 0.234053915 1.000000000
3352
+ Bi S
3353
+ 0.090268815 1.000000000
3354
+ Bi S
3355
+ 0.030089605 1.000000000
3356
+ Bi P
3357
+ 10.672046293 0.143912588
3358
+ 7.199218592 -0.379946086
3359
+ 1.535969753 0.532680321
3360
+ 0.722012757 0.230376987
3361
+ Bi P
3362
+ 2.850866186 1.000000000
3363
+ Bi P
3364
+ 0.237694187 1.000000000
3365
+ Bi P
3366
+ 0.078768140 1.000000000
3367
+ Bi P
3368
+ 0.026256047 1.000000000
3369
+ Bi D
3370
+ 15.834273510 0.008506299
3371
+ 7.095689609 -0.065954380
3372
+ 2.336313701 0.337071634
3373
+ 1.120886137 0.491287199
3374
+ 0.503094874 0.290959306
3375
+ Bi D
3376
+ 0.200000000 1.000000000
3377
+ #BASIS SET: (11s,8p,6d) -> [5s,5p,2d]
3378
+ Po S
3379
+ 278.137839160 0.000916905
3380
+ 19.659291105 -0.147130093
3381
+ 15.016229647 0.387904136
3382
+ 7.114997872 -0.670599663
3383
+ 1.787921412 0.912129283
3384
+ 0.940216552 0.291537552
3385
+ Po S
3386
+ 8.758416175 -0.021561418
3387
+ 1.650394587 0.316389900
3388
+ Po S
3389
+ 0.263295821 1.000000000
3390
+ Po S
3391
+ 0.101906543 1.000000000
3392
+ Po S
3393
+ 0.033968848 1.000000000
3394
+ Po P
3395
+ 10.445945973 0.236318414
3396
+ 8.029310189 -0.450178190
3397
+ 1.358879802 0.441603347
3398
+ 0.668291829 0.145752855
3399
+ Po P
3400
+ 2.446063539 1.000000000
3401
+ Po P
3402
+ 0.272429428 1.000000000
3403
+ Po P
3404
+ 0.088796031 1.000000000
3405
+ Po P
3406
+ 0.029598677 1.000000000
3407
+ Po D
3408
+ 18.292670150 0.007203096
3409
+ 7.169557854 -0.066160545
3410
+ 2.502922518 0.343634494
3411
+ 1.211594544 0.505291010
3412
+ 0.547133342 0.283011555
3413
+ Po D
3414
+ 0.215000000 1.000000000
3415
+ #BASIS SET: (11s,8p,6d) -> [5s,5p,2d]
3416
+ At S
3417
+ 303.233761760 0.000635050
3418
+ 20.289449240 -0.138231653
3419
+ 15.383783126 0.383331933
3420
+ 7.470218423 -0.668375603
3421
+ 1.873160835 0.915458780
3422
+ 0.974268475 0.255595680
3423
+ At S
3424
+ 8.961011250 -0.023092978
3425
+ 1.780428429 0.316906359
3426
+ At S
3427
+ 0.292694611 1.000000000
3428
+ At S
3429
+ 0.113953531 1.000000000
3430
+ At S
3431
+ 0.037984510 1.000000000
3432
+ At P
3433
+ 10.722023134 0.261948700
3434
+ 8.482333866 -0.466072283
3435
+ 1.347429129 0.421198533
3436
+ 0.628240115 0.106432245
3437
+ At P
3438
+ 2.481489684 1.000000000
3439
+ At P
3440
+ 0.310365185 1.000000000
3441
+ At P
3442
+ 0.101448620 1.000000000
3443
+ At P
3444
+ 0.033816207 1.000000000
3445
+ At D
3446
+ 20.799819604 0.006522797
3447
+ 7.166461677 -0.067780885
3448
+ 2.693439705 0.339549913
3449
+ 1.317511242 0.508995592
3450
+ 0.599970663 0.275267718
3451
+ At D
3452
+ 0.235000000 1.000000000
3453
+ #BASIS SET: (12s,11p,8d,2f) -> [7s,6p,3d,2f]
3454
+ Rn S
3455
+ 5187.744246800 0.000160970
3456
+ 768.144912070 0.001050821
3457
+ 159.351820650 0.002737544
3458
+ 21.863432724 -0.550459049
3459
+ 18.388689978 0.783213739
3460
+ Rn S
3461
+ 24.816226448 -0.082636797
3462
+ 7.292330168 1.092625600
3463
+ Rn S
3464
+ 2.085043717 1.000000000
3465
+ Rn S
3466
+ 1.091524595 1.000000000
3467
+ Rn S
3468
+ 0.349157084 1.000000000
3469
+ Rn S
3470
+ 0.136484230 1.000000000
3471
+ Rn S
3472
+ 0.045494743 1.000000000
3473
+ Rn P
3474
+ 194.689187230 0.000262658
3475
+ 11.210013525 0.199523026
3476
+ 7.529831649 -0.459944796
3477
+ Rn P
3478
+ 9.084500030 -0.230939174
3479
+ 6.263148972 0.397476142
3480
+ 2.254519373 0.830266938
3481
+ 1.118066692 0.514670131
3482
+ Rn P
3483
+ 0.474444926 1.000000000
3484
+ Rn P
3485
+ 0.201723546 1.000000000
3486
+ Rn P
3487
+ 0.079503144 1.000000000
3488
+ Rn P
3489
+ 0.026501048 1.000000000
3490
+ Rn D
3491
+ 75.302723665 0.000735902
3492
+ 17.965913830 0.008949083
3493
+ 7.374129803 -0.076641664
3494
+ 3.229625858 0.229754046
3495
+ 1.793784051 0.439914953
3496
+ 0.946333197 0.352593952
3497
+ Rn D
3498
+ 0.468604822 1.000000000
3499
+ Rn D
3500
+ 0.200000000 1.000000000
3501
+ Rn F
3502
+ 0.418060000 1.000000000
3503
+ Rn F
3504
+ 2.100000000 1.000000000