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y i = 1"

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Z-HGNF $bĸBUB;W¶4¼ 3 1)Z-HGNF $ HOMO, HOMO-1 ċĨBUB;W y0=y1=0.410 ! 0\İńGIUUB;W¶#¢` ¿įô1 3 1B=@=þ#À ĵė³=UO9YJLOX[< Z-HGNF '(?8D#{#BUB;W¶(y0=0.988)Üĥą{/#1 3
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1 3 1bĸBUB;W¶4, Z-HGNF "$B=@=þ" !CNY{Óňup, down CNY ħjh"¦ŉ ĕ/2(Ō)Łô ! "$bĸBUB;W¶4¼ Z-HGNF ĶÛÔī# A-HGNF #ą 3 t# 4` 1 3 0º#ķÛ NLO åġ#ùÔīæ¶öĹ\ĎŌ# !yyyy £°#{« /c¢`$B=@=þĸî1 |ÆĝĆ!ĚāćÏ"$²Å"1
$²

y0 =0.410
y1 =0.410! =139!104 a.u.

y0 =0
y1 =0! =41.7!104 a.u.

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