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anion_allelec_res_4.0_no_sdci_psi4_norev.molden
[Molden Format]
made by pyscf v[1.7.0]
[Atoms] (AU)
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H 4 1 0.00000000000000 5.06713619924200 5.26370740053900
O 5 8 0.00000000000000 -3.27022208271000 5.46780349126600
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O 11 8 0.00000000000000 -3.27022208271000 -5.46780349126600
H 12 1 0.00000000000000 -2.62212539017500 -3.77945414064200
H 13 1 0.00000000000000 -5.06713619924200 -5.26370740053900
[GTO]
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[5d]
[7f]
[9g]
[MO]
Sym= A
Ene= 2
Spin= Alpha
Occup= 2.00000
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Spin= Alpha
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