pyscf 2.6.2__py3-none-macosx_11_0_arm64.whl → 2.7.0__py3-none-macosx_11_0_arm64.whl

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Files changed (244) 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/outcore.py +6 -4
  20. pyscf/cc/__init__.py +21 -3
  21. pyscf/cc/bccd.py +0 -46
  22. pyscf/cc/ccsd.py +16 -8
  23. pyscf/cc/uccsd.py +1 -1
  24. pyscf/data/elements.py +1 -1
  25. pyscf/df/__init__.py +2 -1
  26. pyscf/df/addons.py +79 -51
  27. pyscf/df/autoaux.py +191 -0
  28. pyscf/df/df.py +5 -1
  29. pyscf/df/grad/casscf.py +0 -41
  30. pyscf/df/hessian/rhf.py +2 -10
  31. pyscf/df/hessian/rks.py +1 -7
  32. pyscf/df/hessian/uhf.py +3 -13
  33. pyscf/df/hessian/uks.py +1 -8
  34. pyscf/df/incore.py +17 -5
  35. pyscf/dft/dks.py +1 -1
  36. pyscf/dft/libxc.py +65 -639
  37. pyscf/dft/numint.py +7 -3
  38. pyscf/dft/radi.py +39 -5
  39. pyscf/dft/rks.py +1 -1
  40. pyscf/dft/xc_deriv.py +1 -1
  41. pyscf/dft/xcfun.py +53 -2
  42. pyscf/eph/eph_fd.py +1 -1
  43. pyscf/eph/rhf.py +6 -36
  44. pyscf/eph/rks.py +0 -4
  45. pyscf/eph/uhf.py +1 -7
  46. pyscf/eph/uks.py +1 -7
  47. pyscf/fci/addons.py +117 -2
  48. pyscf/fci/cistring.py +1 -1
  49. pyscf/fci/direct_nosym.py +3 -3
  50. pyscf/fci/direct_spin0_symm.py +22 -43
  51. pyscf/fci/direct_spin1.py +65 -9
  52. pyscf/fci/direct_spin1_symm.py +49 -14
  53. pyscf/fci/direct_uhf.py +4 -4
  54. pyscf/fci/selected_ci_symm.py +1 -1
  55. pyscf/grad/lagrange.py +11 -3
  56. pyscf/grad/mp2.py +1 -1
  57. pyscf/grad/sacasscf.py +1 -1
  58. pyscf/grad/tdrks.py +1 -1
  59. pyscf/gto/basis/__init__.py +7 -0
  60. pyscf/gto/basis/bse.py +68 -15
  61. pyscf/gto/basis/parse_cp2k_pp.py +1 -1
  62. pyscf/gto/basis/parse_nwchem.py +1 -1
  63. pyscf/gto/basis/parse_nwchem_ecp.py +2 -1
  64. pyscf/gto/basis/sap_grasp_large.dat +2438 -0
  65. pyscf/gto/basis/sap_grasp_small.dat +1434 -0
  66. pyscf/gto/mole.py +99 -44
  67. pyscf/gw/gw_ac.py +2 -2
  68. pyscf/gw/gw_cd.py +2 -2
  69. pyscf/gw/rpa.py +2 -2
  70. pyscf/gw/ugw_ac.py +2 -2
  71. pyscf/gw/urpa.py +1 -1
  72. pyscf/hessian/rhf.py +30 -128
  73. pyscf/hessian/rks.py +1 -6
  74. pyscf/hessian/uhf.py +28 -138
  75. pyscf/hessian/uks.py +1 -8
  76. pyscf/lib/ao2mo/nr_ao2mo.c +1 -1
  77. pyscf/lib/ao2mo/nrr_ao2mo.c +1 -1
  78. pyscf/lib/ao2mo/r_ao2mo.c +1 -1
  79. pyscf/lib/cc/ccsd_pack.c +1 -1
  80. pyscf/lib/cc/ccsd_t.c +6 -6
  81. pyscf/lib/cc/uccsd_t.c +4 -4
  82. pyscf/lib/deps/include/XCFun/XCFunExport.h +1 -0
  83. pyscf/lib/dft/grid_common.c +1 -1
  84. pyscf/lib/dft/libxc_itrf.c +4 -1
  85. pyscf/lib/dft/xcfun_itrf.c +1 -1
  86. pyscf/lib/diis.py +1 -1
  87. pyscf/lib/exceptions.py +3 -0
  88. pyscf/lib/gto/fill_grids_int2c.c +11 -9
  89. pyscf/lib/gto/fill_int2e.c +7 -5
  90. pyscf/lib/gto/fill_r_4c.c +1 -1
  91. pyscf/lib/gto/ft_ao.c +1 -1
  92. pyscf/lib/gto/ft_ao.h +1 -1
  93. pyscf/lib/gto/gto.h +2 -2
  94. pyscf/lib/gto/nr_ecp.c +3 -2
  95. pyscf/lib/libagf2.dylib +0 -0
  96. pyscf/lib/libao2mo.dylib +0 -0
  97. pyscf/lib/libcc.dylib +0 -0
  98. pyscf/lib/libcgto.dylib +0 -0
  99. pyscf/lib/libcvhf.dylib +0 -0
  100. pyscf/lib/libdft.dylib +0 -0
  101. pyscf/lib/libfci.dylib +0 -0
  102. pyscf/lib/libmcscf.dylib +0 -0
  103. pyscf/lib/libnp_helper.dylib +0 -0
  104. pyscf/lib/libpbc.dylib +0 -0
  105. pyscf/lib/libri.dylib +0 -0
  106. pyscf/lib/libxc_itrf.dylib +0 -0
  107. pyscf/lib/libxcfun_itrf.dylib +0 -0
  108. pyscf/lib/linalg_helper.py +112 -192
  109. pyscf/lib/mcscf/fci_contract.c +2 -2
  110. pyscf/lib/misc.py +47 -14
  111. pyscf/lib/numpy_helper.py +1 -1
  112. pyscf/lib/pbc/nr_ecp.c +10 -3
  113. pyscf/lib/pbc/pbc.h +1 -1
  114. pyscf/lib/vhf/nr_sgx_direct.c +8 -6
  115. pyscf/lib/vhf/optimizer.c +2 -2
  116. pyscf/lo/iao.py +1 -1
  117. pyscf/lo/ibo.py +3 -3
  118. pyscf/lo/pipek_jacobi.py +1 -1
  119. pyscf/mcscf/__init__.py +2 -2
  120. pyscf/mcscf/addons.py +3 -3
  121. pyscf/mcscf/apc.py +2 -2
  122. pyscf/mcscf/casci.py +8 -6
  123. pyscf/mcscf/chkfile.py +70 -41
  124. pyscf/mcscf/dmet_cas.py +2 -2
  125. pyscf/mcscf/mc1step.py +62 -38
  126. pyscf/mcscf/newton_casscf.py +5 -5
  127. pyscf/mcscf/ucasci.py +1 -1
  128. pyscf/mcscf/umc1step.py +44 -25
  129. pyscf/md/integrators.py +3 -3
  130. pyscf/mp/mp2.py +6 -5
  131. pyscf/mp/ump2.py +7 -6
  132. pyscf/pbc/adc/kadc_rhf.py +1 -1
  133. pyscf/pbc/adc/kadc_rhf_amplitudes.py +2 -2
  134. pyscf/pbc/ao2mo/eris.py +1 -1
  135. pyscf/pbc/cc/kccsd_rhf.py +3 -3
  136. pyscf/pbc/cc/kccsd_t_rhf.py +2 -2
  137. pyscf/pbc/ci/kcis_rhf.py +2 -2
  138. pyscf/pbc/df/aft.py +2 -2
  139. pyscf/pbc/df/aft_ao2mo.py +1 -1
  140. pyscf/pbc/df/df.py +84 -11
  141. pyscf/pbc/df/df_jk.py +2 -1
  142. pyscf/pbc/df/fft.py +6 -2
  143. pyscf/pbc/df/fft_ao2mo.py +4 -0
  144. pyscf/pbc/df/fft_jk.py +11 -3
  145. pyscf/pbc/df/ft_ao.py +4 -3
  146. pyscf/pbc/df/gdf_builder.py +5 -4
  147. pyscf/pbc/df/incore.py +1 -1
  148. pyscf/pbc/df/mdf.py +6 -3
  149. pyscf/pbc/df/rsdf.py +2 -2
  150. pyscf/pbc/df/rsdf_builder.py +11 -6
  151. pyscf/pbc/df/rsdf_helper.py +1 -1
  152. pyscf/pbc/dft/cdft.py +5 -5
  153. pyscf/pbc/dft/multigrid/multigrid.py +19 -26
  154. pyscf/pbc/dft/multigrid/multigrid_pair.py +1 -1
  155. pyscf/pbc/dft/multigrid/pp.py +1 -1
  156. pyscf/pbc/dft/numint.py +30 -21
  157. pyscf/pbc/eph/eph_fd.py +1 -1
  158. pyscf/pbc/geomopt/geometric_solver.py +1 -1
  159. pyscf/pbc/gto/cell.py +37 -19
  160. pyscf/pbc/gto/ecp.py +12 -12
  161. pyscf/pbc/gto/eval_gto.py +2 -2
  162. pyscf/pbc/gto/pseudo/pp.py +1 -1
  163. pyscf/pbc/gw/krgw_ac.py +4 -4
  164. pyscf/pbc/gw/krgw_cd.py +4 -4
  165. pyscf/pbc/gw/kugw_ac.py +3 -3
  166. pyscf/pbc/lib/kpts_helper.py +4 -3
  167. pyscf/pbc/lib/linalg_helper.py +1 -1
  168. pyscf/pbc/mp/kmp2.py +1 -1
  169. pyscf/pbc/mpitools/mpi.py +1 -1
  170. pyscf/pbc/scf/addons.py +15 -11
  171. pyscf/pbc/scf/cphf.py +1 -1
  172. pyscf/pbc/scf/ghf.py +1 -1
  173. pyscf/pbc/scf/hf.py +21 -24
  174. pyscf/pbc/scf/kghf.py +33 -29
  175. pyscf/pbc/scf/khf.py +71 -26
  176. pyscf/pbc/scf/krohf.py +5 -7
  177. pyscf/pbc/scf/kuhf.py +53 -22
  178. pyscf/pbc/scf/rsjk.py +13 -9
  179. pyscf/pbc/scf/scfint.py +1 -1
  180. pyscf/pbc/scf/stability.py +1 -1
  181. pyscf/pbc/scf/uhf.py +3 -1
  182. pyscf/pbc/symm/symmetry.py +2 -2
  183. pyscf/pbc/tdscf/kproxy.py +1 -1
  184. pyscf/pbc/tdscf/kproxy_supercell.py +2 -2
  185. pyscf/pbc/tdscf/krhf.py +215 -133
  186. pyscf/pbc/tdscf/krhf_slow_supercell.py +1 -1
  187. pyscf/pbc/tdscf/krks.py +1 -45
  188. pyscf/pbc/tdscf/kuhf.py +58 -105
  189. pyscf/pbc/tdscf/kuks.py +0 -56
  190. pyscf/pbc/tdscf/proxy.py +1 -1
  191. pyscf/pbc/tdscf/rhf.py +111 -3
  192. pyscf/pbc/tdscf/rks.py +2 -1
  193. pyscf/pbc/tdscf/uhf.py +203 -1
  194. pyscf/pbc/tdscf/uks.py +2 -1
  195. pyscf/pbc/tools/k2gamma.py +7 -4
  196. pyscf/pbc/tools/pbc.py +63 -56
  197. pyscf/pbc/tools/pyscf_ase.py +0 -1
  198. pyscf/pbc/tools/pywannier90.py +1 -1
  199. pyscf/qmmm/mm_mole.py +1 -1
  200. pyscf/scf/_response_functions.py +2 -2
  201. pyscf/scf/_vhf.py +14 -10
  202. pyscf/scf/addons.py +29 -15
  203. pyscf/scf/cphf.py +14 -52
  204. pyscf/scf/dhf.py +39 -10
  205. pyscf/scf/dispersion.py +9 -8
  206. pyscf/scf/ghf.py +25 -13
  207. pyscf/scf/ghf_symm.py +2 -2
  208. pyscf/scf/hf.py +245 -29
  209. pyscf/scf/rohf.py +37 -5
  210. pyscf/scf/stability.py +142 -112
  211. pyscf/scf/ucphf.py +21 -16
  212. pyscf/scf/uhf.py +95 -58
  213. pyscf/sgx/sgx.py +1 -1
  214. pyscf/sgx/sgx_jk.py +4 -4
  215. pyscf/solvent/_ddcosmo_tdscf_grad.py +1 -1
  216. pyscf/solvent/ddcosmo.py +1 -1
  217. pyscf/solvent/pol_embed.py +1 -1
  218. pyscf/soscf/ciah.py +1 -1
  219. pyscf/soscf/newton_ah.py +1 -1
  220. pyscf/symm/__init__.py +1 -1
  221. pyscf/symm/addons.py +5 -5
  222. pyscf/tdscf/_lr_eig.py +505 -0
  223. pyscf/tdscf/common_slow.py +1 -1
  224. pyscf/tdscf/dhf.py +41 -37
  225. pyscf/tdscf/dks.py +0 -4
  226. pyscf/tdscf/ghf.py +91 -71
  227. pyscf/tdscf/gks.py +16 -16
  228. pyscf/tdscf/proxy.py +2 -2
  229. pyscf/tdscf/rhf.py +143 -96
  230. pyscf/tdscf/rks.py +15 -14
  231. pyscf/tdscf/uhf.py +117 -70
  232. pyscf/tdscf/uks.py +17 -18
  233. pyscf/tools/fcidump.py +3 -0
  234. pyscf/x2c/sfx2c1e.py +1 -1
  235. pyscf/x2c/tdscf.py +4 -4
  236. pyscf/x2c/x2c.py +15 -11
  237. {pyscf-2.6.2.dist-info → pyscf-2.7.0.dist-info}/METADATA +24 -24
  238. {pyscf-2.6.2.dist-info → pyscf-2.7.0.dist-info}/NOTICE +3 -1
  239. {pyscf-2.6.2.dist-info → pyscf-2.7.0.dist-info}/RECORD +242 -240
  240. {pyscf-2.6.2.dist-info → pyscf-2.7.0.dist-info}/WHEEL +1 -1
  241. pyscf/dft/gen_libxc_param.py +0 -35
  242. pyscf/dft/gen_xcfun_param.py +0 -209
  243. {pyscf-2.6.2.dist-info → pyscf-2.7.0.dist-info}/LICENSE +0 -0
  244. {pyscf-2.6.2.dist-info → pyscf-2.7.0.dist-info}/top_level.txt +0 -0
@@ -0,0 +1,1434 @@
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+ #----------------------------------------------------------------------
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+ # Basis Set Exchange
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+ # Version 0.10
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+ # https://www.basissetexchange.org
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+ #----------------------------------------------------------------------
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+ # Basis set: sap_grasp_small
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+ # Description: sap_grasp_small
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+ # Role: guess
9
+ # Version: 1 (Data from S. Lehtola)
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+ #----------------------------------------------------------------------
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+
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+
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+ BASIS "ao basis" SPHERICAL PRINT
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+ #BASIS SET: (3s) -> [1s]
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+ H S
16
+ 3.748133675820811e-01 -4.680034533557871e-01
17
+ 1.156831381426176e-01 1.773478345767412e-01
18
+ 3.570467226624002e-02 -7.093443812209541e-01
19
+ #BASIS SET: (4s) -> [1s]
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+ He S
21
+ 1.214395310965943e+00 -8.328069743845070e-01
22
+ 3.748133675820811e-01 -6.503314997020482e-01
23
+ 1.156831381426176e-01 3.936408429904326e-01
24
+ 3.570467226624002e-02 -9.105023689038774e-01
25
+ #BASIS SET: (6s) -> [1s]
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+ Li S
27
+ 3.934640807529656e+00 -1.078968694719123e+00
28
+ 1.214395310965943e+00 -1.890949461023013e-01
29
+ 3.748133675820811e-01 -1.041564639314430e+00
30
+ 1.156831381426176e-01 2.488540117468858e-01
31
+ 3.570467226624002e-02 1.219872602820260e-02
32
+ 1.101996057600000e-02 -9.514244576392343e-01
33
+ #BASIS SET: (6s) -> [1s]
34
+ Be S
35
+ 3.934640807529656e+00 -1.847390284420840e+00
36
+ 1.214395310965943e+00 2.762798723086632e-01
37
+ 3.748133675820811e-01 -1.194926861090494e+00
38
+ 1.156831381426176e-01 9.464046666860781e-02
39
+ 3.570467226624002e-02 -9.552914830540544e-01
40
+ 1.101996057600000e-02 -3.733117104118833e-01
41
+ #BASIS SET: (7s) -> [1s]
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+ B S
43
+ 1.274823621639609e+01 -9.486773996947377e-01
44
+ 3.934640807529656e+00 -6.897883534468292e-01
45
+ 1.214395310965943e+00 -5.207065535896618e-01
46
+ 3.748133675820811e-01 -1.358679346916347e+00
47
+ 1.156831381426176e-01 -3.916046580580996e-01
48
+ 3.570467226624002e-02 -8.680072493465048e-01
49
+ 1.101996057600000e-02 -2.225364389478202e-01
50
+ #BASIS SET: (6s) -> [1s]
51
+ C S
52
+ 1.274823621639609e+01 -1.466159711578058e+00
53
+ 3.934640807529656e+00 -2.930740295577721e-01
54
+ 1.214395310965943e+00 -9.884645655383792e-01
55
+ 3.748133675820811e-01 -2.115532181039043e+00
56
+ 1.156831381426176e-01 -2.498467930820425e-04
57
+ 3.570467226624002e-02 -1.136519665493665e+00
58
+ #BASIS SET: (6s) -> [1s]
59
+ N S
60
+ 1.274823621639609e+01 -2.099504531494347e+00
61
+ 3.934640807529656e+00 5.436660176948749e-01
62
+ 1.214395310965943e+00 -2.619424389221194e+00
63
+ 3.748133675820811e-01 -1.571092605786532e+00
64
+ 1.156831381426176e-01 -4.364148178255789e-01
65
+ 3.570467226624002e-02 -8.172296733672226e-01
66
+ #BASIS SET: (6s) -> [1s]
67
+ O S
68
+ 1.274823621639609e+01 -2.603017833070552e+00
69
+ 3.934640807529656e+00 9.583332513352047e-01
70
+ 1.214395310965943e+00 -4.088082206519402e+00
71
+ 3.748133675820811e-01 -9.162166955451880e-01
72
+ 1.156831381426176e-01 -7.824877752034922e-01
73
+ 3.570467226624002e-02 -5.685287409965696e-01
74
+ #BASIS SET: (6s) -> [1s]
75
+ F S
76
+ 1.274823621639609e+01 -2.988167361302914e+00
77
+ 3.934640807529656e+00 8.654114436591840e-01
78
+ 1.214395310965943e+00 -5.125165526360092e+00
79
+ 3.748133675820811e-01 -3.398496196311385e-01
80
+ 1.156831381426176e-01 -1.034335108290691e+00
81
+ 3.570467226624002e-02 -3.778938280743489e-01
82
+ #BASIS SET: (7s) -> [1s]
83
+ Ne S
84
+ 4.130428534112331e+01 -1.519795772125036e+00
85
+ 1.274823621639609e+01 -7.252242575282253e-02
86
+ 3.934640807529656e+00 -2.424450744689011e+00
87
+ 1.214395310965943e+00 -4.135569196524784e+00
88
+ 3.748133675820811e-01 -6.081152180975096e-01
89
+ 1.156831381426176e-01 -9.595871515351178e-01
90
+ 3.570467226624002e-02 -2.799594912757186e-01
91
+ #BASIS SET: (8s) -> [1s]
92
+ Na S
93
+ 4.130428534112331e+01 -1.906046966353458e+00
94
+ 1.274823621639609e+01 4.492876015874572e-01
95
+ 3.934640807529656e+00 -4.231067858845108e+00
96
+ 1.214395310965943e+00 -2.316725936702824e+00
97
+ 3.748133675820811e-01 -2.052472214945055e+00
98
+ 1.156831381426176e-01 -1.822449459532436e-01
99
+ 3.570467226624002e-02 3.837959776928983e-01
100
+ 1.101996057600000e-02 -1.144525656480667e+00
101
+ #BASIS SET: (8s) -> [1s]
102
+ Mg S
103
+ 4.130428534112331e+01 -2.034368542578846e+00
104
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105
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106
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107
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109
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110
+ 1.101996057600000e-02 -6.752333411997995e-01
111
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112
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113
+ 4.130428534112331e+01 -2.215835969586010e+00
114
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115
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119
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120
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121
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122
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123
+ 4.130428534112331e+01 -2.551966990637396e+00
124
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125
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126
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127
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128
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129
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130
+ 1.101996057600000e-02 -4.576370652653452e-01
131
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132
+ P S
133
+ 4.130428534112331e+01 -2.889679512452261e+00
134
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135
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136
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137
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139
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140
+ 1.101996057600000e-02 -2.544080181411630e-01
141
+ #BASIS SET: (7s) -> [1s]
142
+ S S
143
+ 4.130428534112331e+01 -3.249041940777062e+00
144
+ 1.274823621639609e+01 -5.245663785694887e-01
145
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146
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147
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148
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149
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150
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151
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152
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153
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154
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155
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157
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158
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159
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160
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161
+ 1.338258845052396e+02 -1.659405630340814e+00
162
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163
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164
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165
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166
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167
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168
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169
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170
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171
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172
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173
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175
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177
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178
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179
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180
+ 3.401222400000001e-03 -1.895623938521567e-01
181
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182
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183
+ 1.338258845052396e+02 -1.873900919775508e+00
184
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185
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186
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187
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188
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189
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190
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191
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192
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193
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194
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195
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196
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197
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200
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201
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202
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203
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204
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205
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206
+ 4.130428534112331e+01 -9.805524596340547e-01
207
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208
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210
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211
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212
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213
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214
+ #BASIS SET: (9s) -> [1s]
215
+ V S
216
+ 1.338258845052396e+02 -2.355354660507601e+00
217
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218
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219
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220
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221
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222
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223
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224
+ 1.101996057600000e-02 -8.634516947988686e-01
225
+ #BASIS SET: (9s) -> [1s]
226
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227
+ 1.338258845052396e+02 -2.487654887716872e+00
228
+ 4.130428534112331e+01 -1.508444195503216e+00
229
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230
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231
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232
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233
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234
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235
+ 1.101996057600000e-02 -7.783204665602170e-01
236
+ #BASIS SET: (9s) -> [1s]
237
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238
+ 1.338258845052396e+02 -2.622699125649319e+00
239
+ 4.130428534112331e+01 -1.803401128380756e+00
240
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241
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242
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243
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244
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245
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246
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247
+ #BASIS SET: (9s) -> [1s]
248
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249
+ 1.338258845052396e+02 -2.769955900091986e+00
250
+ 4.130428534112331e+01 -2.072450755614227e+00
251
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252
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253
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254
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255
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256
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257
+ 1.101996057600000e-02 -6.420447365559312e-01
258
+ #BASIS SET: (9s) -> [1s]
259
+ Co S
260
+ 1.338258845052396e+02 -2.936947914873315e+00
261
+ 4.130428534112331e+01 -2.287588681469060e+00
262
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263
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264
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265
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266
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267
+ 3.570467226624002e-02 -7.736315698036833e-01
268
+ 1.101996057600000e-02 -5.853748838313209e-01
269
+ #BASIS SET: (9s) -> [1s]
270
+ Ni S
271
+ 1.338258845052396e+02 -3.128914952426896e+00
272
+ 4.130428534112331e+01 -2.428169025300122e+00
273
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274
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275
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276
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277
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278
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279
+ 1.101996057600000e-02 -5.342937946574580e-01
280
+ #BASIS SET: (9s) -> [1s]
281
+ Cu S
282
+ 1.338258845052396e+02 -3.348810179742998e+00
283
+ 4.130428534112331e+01 -2.481060096823057e+00
284
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285
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286
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287
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288
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289
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290
+ 1.101996057600000e-02 -4.878865767040566e-01
291
+ #BASIS SET: (9s) -> [1s]
292
+ Zn S
293
+ 1.338258845052396e+02 -3.597521721192550e+00
294
+ 4.130428534112331e+01 -2.440078520954557e+00
295
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296
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297
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298
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299
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300
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301
+ 1.101996057600000e-02 -4.455100559710559e-01
302
+ #BASIS SET: (9s) -> [1s]
303
+ Ga S
304
+ 1.338258845052396e+02 -3.952186508968907e+00
305
+ 4.130428534112331e+01 -2.055181467844704e+00
306
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307
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308
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309
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310
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311
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312
+ 1.101996057600000e-02 -7.281062532181295e-01
313
+ #BASIS SET: (9s) -> [1s]
314
+ Ge S
315
+ 1.338258845052396e+02 -4.278180407146010e+00
316
+ 4.130428534112331e+01 -1.764153060068566e+00
317
+ 1.274823621639609e+01 -3.932302526924104e+00
318
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319
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320
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321
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322
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323
+ 1.101996057600000e-02 -5.098261749496942e-01
324
+ #BASIS SET: (9s) -> [1s]
325
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326
+ 1.338258845052396e+02 -4.634281896662117e+00
327
+ 4.130428534112331e+01 -1.366117516039594e+00
328
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329
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330
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331
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332
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333
+ 3.570467226624002e-02 -1.082838121075838e+00
334
+ 1.101996057600000e-02 -3.308271341890645e-01
335
+ #BASIS SET: (9s) -> [1s]
336
+ Se S
337
+ 1.338258845052396e+02 -5.009752539613601e+00
338
+ 4.130428534112331e+01 -8.977482327163671e-01
339
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340
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341
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342
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343
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344
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345
+ 1.101996057600000e-02 -1.988726378360752e-01
346
+ #BASIS SET: (9s) -> [1s]
347
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348
+ 4.335958657969762e+02 -1.835268959821519e+00
349
+ 1.338258845052396e+02 -1.420480991659133e+00
350
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351
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352
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353
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354
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355
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356
+ 3.570467226624002e-02 -1.553493042166679e+00
357
+ #BASIS SET: (8s) -> [1s]
358
+ Kr S
359
+ 1.338258845052396e+02 -5.788051839083778e+00
360
+ 4.130428534112331e+01 1.397321783797452e-01
361
+ 1.274823621639609e+01 -8.126386754373925e+00
362
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363
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364
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365
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366
+ 3.570467226624002e-02 -1.317921014238323e+00
367
+ #BASIS SET: (11s) -> [1s]
368
+ Rb S
369
+ 4.335958657969762e+02 -1.897284669745829e+00
370
+ 1.338258845052396e+02 -2.081937414923232e+00
371
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372
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373
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374
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375
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376
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377
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378
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379
+ 3.401222400000001e-03 -2.504193202544798e-01
380
+ #BASIS SET: (10s) -> [1s]
381
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382
+ 4.335958657969762e+02 -2.044263157892317e+00
383
+ 1.338258845052396e+02 -2.031415918037965e+00
384
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385
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386
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387
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388
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389
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390
+ 3.570467226624002e-02 4.561733696880310e-01
391
+ 1.101996057600000e-02 -1.577452834752023e+00
392
+ #BASIS SET: (10s) -> [1s]
393
+ Y S
394
+ 4.335958657969762e+02 -2.143444885770919e+00
395
+ 1.338258845052396e+02 -2.146802596742418e+00
396
+ 4.130428534112331e+01 -3.013824157320414e+00
397
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398
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399
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400
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401
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402
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403
+ 1.101996057600000e-02 -1.275162707619415e+00
404
+ #BASIS SET: (10s) -> [1s]
405
+ Zr S
406
+ 4.335958657969762e+02 -2.245433691015762e+00
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720
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721
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745
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773
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877
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978
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981
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982
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992
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994
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995
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1002
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1003
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1004
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1005
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1006
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1007
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1008
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1009
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1016
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1017
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1018
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1019
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1020
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1021
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1022
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1023
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1024
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1031
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1032
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1033
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1034
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1035
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1036
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1038
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1044
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1045
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1046
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1047
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1048
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1049
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1057
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1058
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1059
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1060
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1061
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1062
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1070
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1071
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1072
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1073
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1074
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1075
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1078
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1080
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1082
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1083
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1084
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1085
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1086
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1087
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1088
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1090
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1095
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1096
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1097
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1098
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1099
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1100
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1101
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1102
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1103
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1104
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1109
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1110
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1111
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1112
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1113
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1114
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1115
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1118
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1120
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1121
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1122
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1123
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1124
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1125
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1126
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1127
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1128
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1129
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1130
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1137
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1138
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1139
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1140
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1141
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1142
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1151
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1152
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1153
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1154
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1155
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1156
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1165
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1166
+ #BASIS SET: (12s) -> [1s]
1167
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1168
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1169
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1170
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1171
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1177
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1178
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1179
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1180
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1181
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1182
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1183
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1184
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1193
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1194
+ #BASIS SET: (12s) -> [1s]
1195
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1196
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1197
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1198
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1199
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1200
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1201
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1202
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1207
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1208
+ #BASIS SET: (13s) -> [1s]
1209
+ Lr S
1210
+ 4.551715960790338e+03 -3.894887617714403e+00
1211
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1212
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1213
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1221
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1222
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1223
+ #BASIS SET: (12s) -> [1s]
1224
+ Rf S
1225
+ 4.551715960790338e+03 -4.014494292795007e+00
1226
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1227
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1228
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1234
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1236
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1237
+ #BASIS SET: (12s) -> [1s]
1238
+ Db S
1239
+ 4.551715960790338e+03 -4.120801829094262e+00
1240
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1241
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1250
+ 1.101996057600000e-02 -6.672934580749370e-01
1251
+ #BASIS SET: (12s) -> [1s]
1252
+ Sg S
1253
+ 4.551715960790338e+03 -4.213727472277697e+00
1254
+ 1.404850605182203e+03 2.179011313499359e+00
1255
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1264
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1265
+ #BASIS SET: (12s) -> [1s]
1266
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1267
+ 4.551715960790338e+03 -4.295587456980002e+00
1268
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1269
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1270
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1278
+ 1.101996057600000e-02 -4.248805971180900e-01
1279
+ #BASIS SET: (12s) -> [1s]
1280
+ Hs S
1281
+ 4.551715960790338e+03 -4.367872828568352e+00
1282
+ 1.404850605182203e+03 2.080442271784705e+00
1283
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1290
+ 1.156831381426176e-01 -1.278594125671589e+00
1291
+ 3.570467226624002e-02 -1.339817124416186e+00
1292
+ 1.101996057600000e-02 -3.362756147828350e-01
1293
+ #BASIS SET: (12s) -> [1s]
1294
+ Mt S
1295
+ 4.551715960790338e+03 -4.432555815674050e+00
1296
+ 1.404850605182203e+03 1.978978328719677e+00
1297
+ 4.335958657969762e+02 -1.022995612399973e+01
1298
+ 1.338258845052396e+02 -3.358529122720938e+00
1299
+ 4.130428534112331e+01 -2.429896760045085e+01
1300
+ 1.274823621639609e+01 -1.527937823790126e+01
1301
+ 3.934640807529656e+00 -2.619216654280171e+01
1302
+ 1.214395310965943e+00 -1.597358052858181e+01
1303
+ 3.748133675820811e-01 -8.424897136912477e+00
1304
+ 1.156831381426176e-01 -1.139070805642405e+00
1305
+ 3.570467226624002e-02 -1.387821610239371e+00
1306
+ 1.101996057600000e-02 -2.620548037950812e-01
1307
+ #BASIS SET: (12s) -> [1s]
1308
+ Ds S
1309
+ 4.551715960790338e+03 -4.487406914327266e+00
1310
+ 1.404850605182203e+03 1.826022659173759e+00
1311
+ 4.335958657969762e+02 -9.983140559583262e+00
1312
+ 1.338258845052396e+02 -3.943868631220539e+00
1313
+ 4.130428534112331e+01 -2.402554514615622e+01
1314
+ 1.274823621639609e+01 -1.577199277106411e+01
1315
+ 3.934640807529656e+00 -2.615627064156433e+01
1316
+ 1.214395310965943e+00 -1.601875416991970e+01
1317
+ 3.748133675820811e-01 -8.629800246733794e+00
1318
+ 1.156831381426176e-01 -1.261690719813487e+00
1319
+ 3.570467226624002e-02 -1.266608664957857e+00
1320
+ 1.101996057600000e-02 -2.809441938331929e-01
1321
+ #BASIS SET: (12s) -> [1s]
1322
+ Rg S
1323
+ 4.551715960790338e+03 -4.548346070643447e+00
1324
+ 1.404850605182203e+03 1.696583706674573e+00
1325
+ 4.335958657969762e+02 -9.776042977377074e+00
1326
+ 1.338258845052396e+02 -4.463146929585491e+00
1327
+ 4.130428534112331e+01 -2.384702319055214e+01
1328
+ 1.274823621639609e+01 -1.618002956824057e+01
1329
+ 3.934640807529656e+00 -2.614239732013812e+01
1330
+ 1.214395310965943e+00 -1.615006218112103e+01
1331
+ 3.748133675820811e-01 -8.965056291777728e+00
1332
+ 1.156831381426176e-01 -1.093877900042571e+00
1333
+ 3.570467226624002e-02 -1.309489126168955e+00
1334
+ 1.101996057600000e-02 -2.211121510274552e-01
1335
+ #BASIS SET: (11s) -> [1s]
1336
+ Cn S
1337
+ 4.551715960790338e+03 -4.640623948499979e+00
1338
+ 1.404850605182203e+03 1.666206935711671e+00
1339
+ 4.335958657969762e+02 -9.741345037182327e+00
1340
+ 1.338258845052396e+02 -4.746294793993002e+00
1341
+ 4.130428534112331e+01 -2.396651119551098e+01
1342
+ 1.274823621639609e+01 -1.621960929292254e+01
1343
+ 3.934640807529656e+00 -2.656444470918359e+01
1344
+ 1.214395310965943e+00 -1.575685131854698e+01
1345
+ 3.748133675820811e-01 -9.983270998825901e+00
1346
+ 1.156831381426176e-01 -1.864809821981908e-01
1347
+ 3.570467226624002e-02 -1.860774658848186e+00
1348
+ #BASIS SET: (13s) -> [1s]
1349
+ Nh S
1350
+ 4.551715960790338e+03 -4.663088299816309e+00
1351
+ 1.404850605182203e+03 1.391058577326476e+00
1352
+ 4.335958657969762e+02 -9.264505412007566e+00
1353
+ 1.338258845052396e+02 -5.658957716106670e+00
1354
+ 4.130428534112331e+01 -2.326947401172947e+01
1355
+ 1.274823621639609e+01 -1.727157860083389e+01
1356
+ 3.934640807529656e+00 -2.573009298352554e+01
1357
+ 1.214395310965943e+00 -1.710489609801880e+01
1358
+ 3.748133675820811e-01 -8.144721728480363e+00
1359
+ 1.156831381426176e-01 -2.361139775584888e+00
1360
+ 3.570467226624002e-02 -1.691469308789237e-01
1361
+ 1.101996057600000e-02 -4.682300618169393e-01
1362
+ 3.401222400000001e-03 -2.852269585271188e-01
1363
+ #BASIS SET: (13s) -> [1s]
1364
+ Fl S
1365
+ 4.551715960790338e+03 -4.764777228946400e+00
1366
+ 1.404850605182203e+03 1.376387385280395e+00
1367
+ 4.335958657969762e+02 -9.248078889882891e+00
1368
+ 1.338258845052396e+02 -5.927532134170178e+00
1369
+ 4.130428534112331e+01 -2.340329355298309e+01
1370
+ 1.274823621639609e+01 -1.726821790047688e+01
1371
+ 3.934640807529656e+00 -2.624269413138973e+01
1372
+ 1.214395310965943e+00 -1.669656726998073e+01
1373
+ 3.748133675820811e-01 -8.457037430707715e+00
1374
+ 1.156831381426176e-01 -2.260723272298492e+00
1375
+ 3.570467226624002e-02 -1.759674444747361e-01
1376
+ 1.101996057600000e-02 -7.910254256744338e-01
1377
+ 3.401222400000001e-03 -1.404727042951208e-01
1378
+ #BASIS SET: (12s) -> [1s]
1379
+ Mc S
1380
+ 4.551715960790338e+03 -4.854985294839253e+00
1381
+ 1.404850605182203e+03 1.313743036742380e+00
1382
+ 4.335958657969762e+02 -9.140415006171679e+00
1383
+ 1.338258845052396e+02 -6.331466639618156e+00
1384
+ 4.130428534112331e+01 -2.335741389592295e+01
1385
+ 1.274823621639609e+01 -1.748080153236515e+01
1386
+ 3.934640807529656e+00 -2.651665369318653e+01
1387
+ 1.214395310965943e+00 -1.649180072970194e+01
1388
+ 3.748133675820811e-01 -8.585486922627751e+00
1389
+ 1.156831381426176e-01 -2.378683568531414e+00
1390
+ 3.570467226624002e-02 -1.352001964096416e-01
1391
+ 1.101996057600000e-02 -1.040835557367927e+00
1392
+ #BASIS SET: (12s) -> [1s]
1393
+ Lv S
1394
+ 4.551715960790338e+03 -4.959774346019913e+00
1395
+ 1.404850605182203e+03 1.292854795494350e+00
1396
+ 4.335958657969762e+02 -9.102501860412303e+00
1397
+ 1.338258845052396e+02 -6.643657834269106e+00
1398
+ 4.130428534112331e+01 -2.342415048621478e+01
1399
+ 1.274823621639609e+01 -1.754808365895587e+01
1400
+ 3.934640807529656e+00 -2.698712953124050e+01
1401
+ 1.214395310965943e+00 -1.597463203020015e+01
1402
+ 3.748133675820811e-01 -9.141255994822131e+00
1403
+ 1.156831381426176e-01 -2.071939943343750e+00
1404
+ 3.570467226624002e-02 -5.676552100994741e-01
1405
+ 1.101996057600000e-02 -8.720738999163586e-01
1406
+ #BASIS SET: (12s) -> [1s]
1407
+ Ts S
1408
+ 4.551715960790338e+03 -5.061331014653433e+00
1409
+ 1.404850605182203e+03 1.251227996719535e+00
1410
+ 4.335958657969762e+02 -9.021400868325145e+00
1411
+ 1.338258845052396e+02 -7.024277561096824e+00
1412
+ 4.130428534112331e+01 -2.339483552519232e+01
1413
+ 1.274823621639609e+01 -1.773418111281353e+01
1414
+ 3.934640807529656e+00 -2.732132845970773e+01
1415
+ 1.214395310965943e+00 -1.555781824042788e+01
1416
+ 3.748133675820811e-01 -9.644189020269550e+00
1417
+ 1.156831381426176e-01 -1.884952882683137e+00
1418
+ 3.570467226624002e-02 -8.804863645136720e-01
1419
+ 1.101996057600000e-02 -7.264269470363161e-01
1420
+ #BASIS SET: (12s) -> [1s]
1421
+ Og S
1422
+ 4.551715960790338e+03 -5.161049897424164e+00
1423
+ 1.404850605182203e+03 1.194957494662958e+00
1424
+ 4.335958657969762e+02 -8.908772473208955e+00
1425
+ 1.338258845052396e+02 -7.456744394017733e+00
1426
+ 4.130428534112331e+01 -2.329024785797810e+01
1427
+ 1.274823621639609e+01 -1.801561821352516e+01
1428
+ 3.934640807529656e+00 -2.754242302652710e+01
1429
+ 1.214395310965943e+00 -1.521952780432912e+01
1430
+ 3.748133675820811e-01 -1.013447759480550e+01
1431
+ 1.156831381426176e-01 -1.756183689067257e+00
1432
+ 3.570467226624002e-02 -1.107341991329122e+00
1433
+ 1.101996057600000e-02 -6.025705524507430e-01
1434
+ END