4144 lines
288 KiB
Plaintext
4144 lines
288 KiB
Plaintext
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******************************************************************************************
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* QuAcK QuAcK QuAcK *
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* __ __ __ __ __ __ __ __ __ *
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* <(o )___ <(o )___ <(o )___ <(o )___ <(o )___ <(o )___ <(o )___ <(o )___ <(o )___ *
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* ( ._> / ( ._> / ( ._> / ( ._> / ( ._> / ( ._> / ( ._> / ( ._> / ( ._> / *
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*|--------------------------------------------------------------------------------------|*
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******************************************************************************************
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----------------------
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Number of atoms 6
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----------------------
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----------------------
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Number of spin-up electron 13
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Number of spin-down electron 13
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Total number of electron 26
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----------------------
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----------------------
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Number of core electron 0
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Number of Rydberg electron 0
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----------------------
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------------------
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Molecular geometry
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------------------
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Atom n. 1
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Z = 6.0000000000
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Atom coordinates: 0.0000000000 0.0000000000 1.2944770000
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Atom n. 2
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Z = 6.0000000000
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Atom coordinates: 0.0000000000 0.0000000000 -1.2944770000
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Atom n. 3
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Z = 6.0000000000
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Atom coordinates: 0.0000000000 0.0000000000 3.5844842900
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Atom n. 4
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Z = 6.0000000000
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Atom coordinates: 0.0000000000 0.0000000000 -3.5844842900
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Atom n. 5
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Z = 1.0000000000
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Atom coordinates: 0.0000000000 0.0000000000 5.5894300300
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Atom n. 6
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Z = 1.0000000000
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Atom coordinates: 0.0000000000 0.0000000000 -5.5894300300
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------------------
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Nuclear repulsion energy = 77.0449436965
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------------------
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Gaussian basis set
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------------------
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Atom n. 1
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number of shells 9
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------------------
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s-type shell with K = 8
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Exponents Contraction
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6665.0000000000 0.0006920000
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1000.0000000000 0.0053290000
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228.0000000000 0.0270770000
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64.7100000000 0.1017180000
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21.0600000000 0.2747400000
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7.4950000000 0.4485640000
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2.7970000000 0.2850740000
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0.5215000000 0.0152040000
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s-type shell with K = 8
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Exponents Contraction
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6665.0000000000 -0.0001460000
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1000.0000000000 -0.0011540000
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228.0000000000 -0.0057250000
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64.7100000000 -0.0233120000
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21.0600000000 -0.0639550000
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7.4950000000 -0.1499810000
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2.7970000000 -0.1272620000
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0.5215000000 0.5445290000
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s-type shell with K = 1
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Exponents Contraction
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0.1596000000 1.0000000000
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s-type shell with K = 1
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Exponents Contraction
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0.0469000000 1.0000000000
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p-type shell with K = 3
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Exponents Contraction
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9.4390000000 0.0381090000
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2.0020000000 0.2094800000
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0.5456000000 0.5085570000
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p-type shell with K = 1
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Exponents Contraction
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0.1517000000 1.0000000000
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p-type shell with K = 1
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Exponents Contraction
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0.0404100000 1.0000000000
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d-type shell with K = 1
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Exponents Contraction
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0.5500000000 1.0000000000
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d-type shell with K = 1
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Exponents Contraction
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0.1510000000 1.0000000000
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------------------
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Atom n. 2
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number of shells 9
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------------------
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s-type shell with K = 8
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Exponents Contraction
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6665.0000000000 0.0006920000
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1000.0000000000 0.0053290000
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228.0000000000 0.0270770000
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64.7100000000 0.1017180000
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21.0600000000 0.2747400000
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7.4950000000 0.4485640000
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2.7970000000 0.2850740000
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0.5215000000 0.0152040000
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s-type shell with K = 8
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Exponents Contraction
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6665.0000000000 -0.0001460000
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1000.0000000000 -0.0011540000
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228.0000000000 -0.0057250000
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64.7100000000 -0.0233120000
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21.0600000000 -0.0639550000
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7.4950000000 -0.1499810000
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2.7970000000 -0.1272620000
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0.5215000000 0.5445290000
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s-type shell with K = 1
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Exponents Contraction
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0.1596000000 1.0000000000
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s-type shell with K = 1
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Exponents Contraction
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0.0469000000 1.0000000000
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p-type shell with K = 3
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Exponents Contraction
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9.4390000000 0.0381090000
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2.0020000000 0.2094800000
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0.5456000000 0.5085570000
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p-type shell with K = 1
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Exponents Contraction
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0.1517000000 1.0000000000
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p-type shell with K = 1
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Exponents Contraction
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0.0404100000 1.0000000000
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d-type shell with K = 1
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Exponents Contraction
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0.5500000000 1.0000000000
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d-type shell with K = 1
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Exponents Contraction
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0.1510000000 1.0000000000
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------------------
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Atom n. 3
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number of shells 9
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------------------
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s-type shell with K = 8
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Exponents Contraction
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6665.0000000000 0.0006920000
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1000.0000000000 0.0053290000
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228.0000000000 0.0270770000
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64.7100000000 0.1017180000
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21.0600000000 0.2747400000
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7.4950000000 0.4485640000
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2.7970000000 0.2850740000
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0.5215000000 0.0152040000
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s-type shell with K = 8
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Exponents Contraction
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6665.0000000000 -0.0001460000
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1000.0000000000 -0.0011540000
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228.0000000000 -0.0057250000
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64.7100000000 -0.0233120000
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21.0600000000 -0.0639550000
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7.4950000000 -0.1499810000
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2.7970000000 -0.1272620000
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0.5215000000 0.5445290000
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s-type shell with K = 1
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Exponents Contraction
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0.1596000000 1.0000000000
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s-type shell with K = 1
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Exponents Contraction
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0.0469000000 1.0000000000
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p-type shell with K = 3
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Exponents Contraction
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9.4390000000 0.0381090000
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2.0020000000 0.2094800000
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0.5456000000 0.5085570000
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p-type shell with K = 1
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Exponents Contraction
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0.1517000000 1.0000000000
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p-type shell with K = 1
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Exponents Contraction
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0.0404100000 1.0000000000
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d-type shell with K = 1
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Exponents Contraction
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0.5500000000 1.0000000000
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d-type shell with K = 1
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Exponents Contraction
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0.1510000000 1.0000000000
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------------------
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Atom n. 4
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number of shells 9
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------------------
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s-type shell with K = 8
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Exponents Contraction
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6665.0000000000 0.0006920000
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1000.0000000000 0.0053290000
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228.0000000000 0.0270770000
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64.7100000000 0.1017180000
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21.0600000000 0.2747400000
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7.4950000000 0.4485640000
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2.7970000000 0.2850740000
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0.5215000000 0.0152040000
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s-type shell with K = 8
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Exponents Contraction
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6665.0000000000 -0.0001460000
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1000.0000000000 -0.0011540000
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228.0000000000 -0.0057250000
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64.7100000000 -0.0233120000
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21.0600000000 -0.0639550000
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7.4950000000 -0.1499810000
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2.7970000000 -0.1272620000
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0.5215000000 0.5445290000
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s-type shell with K = 1
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Exponents Contraction
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0.1596000000 1.0000000000
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s-type shell with K = 1
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Exponents Contraction
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0.0469000000 1.0000000000
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p-type shell with K = 3
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Exponents Contraction
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9.4390000000 0.0381090000
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2.0020000000 0.2094800000
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0.5456000000 0.5085570000
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p-type shell with K = 1
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Exponents Contraction
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0.1517000000 1.0000000000
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p-type shell with K = 1
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Exponents Contraction
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0.0404100000 1.0000000000
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d-type shell with K = 1
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Exponents Contraction
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0.5500000000 1.0000000000
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d-type shell with K = 1
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Exponents Contraction
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0.1510000000 1.0000000000
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------------------
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Atom n. 5
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number of shells 5
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------------------
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s-type shell with K = 3
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Exponents Contraction
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13.0100000000 0.0196850000
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1.9620000000 0.1379770000
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0.4446000000 0.4781480000
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s-type shell with K = 1
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Exponents Contraction
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0.1220000000 1.0000000000
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s-type shell with K = 1
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Exponents Contraction
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0.0297400000 1.0000000000
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p-type shell with K = 1
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Exponents Contraction
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0.7270000000 1.0000000000
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p-type shell with K = 1
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Exponents Contraction
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0.1410000000 1.0000000000
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------------------
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Atom n. 6
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number of shells 5
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------------------
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s-type shell with K = 3
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Exponents Contraction
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13.0100000000 0.0196850000
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1.9620000000 0.1379770000
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0.4446000000 0.4781480000
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s-type shell with K = 1
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Exponents Contraction
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0.1220000000 1.0000000000
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s-type shell with K = 1
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Exponents Contraction
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0.0297400000 1.0000000000
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p-type shell with K = 1
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Exponents Contraction
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0.7270000000 1.0000000000
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p-type shell with K = 1
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Exponents Contraction
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0.1410000000 1.0000000000
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------------------
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Number of shells 46
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------------------
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------------------
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Number of basis functions 118
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------------------
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Nuclear Coordinates (Angstrom)
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------------------------------
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-----------------------------------------------------------------------
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Center Atomic Element Coordinates (Angstroms)
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Number X Y Z
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-----------------------------------------------------------------------
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1 6 C 0.000000 0.000000 0.685008
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2 6 C 0.000000 0.000000 -0.685008
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3 6 C 0.000000 0.000000 1.896828
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4 6 C 0.000000 0.000000 -1.896828
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5 1 H 0.000000 0.000000 2.957799
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6 1 H 0.000000 0.000000 -2.957799
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-----------------------------------------------------------------------
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Nuclear repulsion :
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77.0449381146
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Atomic Basis set
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----------------
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-----------------------------------------------------------------------
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# Angular Coordinates (Bohr) Exponents Coefficients
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Momentum X Y Z
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-----------------------------------------------------------------------
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1-4 S 0.0000 0.0000 1.2945 6.66500000e+03 6.92000000e-04
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1.00000000e+03 5.32900000e-03
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2.28000000e+02 2.70770000e-02
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6.47100000e+01 1.01718000e-01
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2.10600000e+01 2.74740000e-01
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7.49500000e+00 4.48564000e-01
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2.79700000e+00 2.85074000e-01
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5.21500000e-01 1.52040000e-02
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6.66500000e+03 -1.46000000e-04
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1.00000000e+03 -1.15400000e-03
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2.28000000e+02 -5.72500000e-03
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6.47100000e+01 -2.33120000e-02
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2.10600000e+01 -6.39550000e-02
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7.49500000e+00 -1.49981000e-01
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2.79700000e+00 -1.27262000e-01
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5.21500000e-01 5.44529000e-01
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1.59600000e-01 1.00000000e+00
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4.69000000e-02 1.00000000e+00
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-----------------------------------------------------------------------
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5-13 P 0.0000 0.0000 1.2945 9.43900000e+00 3.81090000e-02
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2.00200000e+00 2.09480000e-01
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5.45600000e-01 5.08557000e-01
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1.51700000e-01 1.00000000e+00
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4.04100000e-02 1.00000000e+00
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-----------------------------------------------------------------------
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14-25 D 0.0000 0.0000 1.2945 5.50000000e-01 1.00000000e+00
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1.51000000e-01 1.00000000e+00
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-----------------------------------------------------------------------
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26-29 S 0.0000 0.0000 -1.2945 6.66500000e+03 6.92000000e-04
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1.00000000e+03 5.32900000e-03
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2.28000000e+02 2.70770000e-02
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6.47100000e+01 1.01718000e-01
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2.10600000e+01 2.74740000e-01
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7.49500000e+00 4.48564000e-01
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2.79700000e+00 2.85074000e-01
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5.21500000e-01 1.52040000e-02
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6.66500000e+03 -1.46000000e-04
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1.00000000e+03 -1.15400000e-03
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2.28000000e+02 -5.72500000e-03
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6.47100000e+01 -2.33120000e-02
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2.10600000e+01 -6.39550000e-02
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7.49500000e+00 -1.49981000e-01
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2.79700000e+00 -1.27262000e-01
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5.21500000e-01 5.44529000e-01
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1.59600000e-01 1.00000000e+00
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4.69000000e-02 1.00000000e+00
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-----------------------------------------------------------------------
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30-38 P 0.0000 0.0000 -1.2945 9.43900000e+00 3.81090000e-02
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2.00200000e+00 2.09480000e-01
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5.45600000e-01 5.08557000e-01
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1.51700000e-01 1.00000000e+00
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4.04100000e-02 1.00000000e+00
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-----------------------------------------------------------------------
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39-50 D 0.0000 0.0000 -1.2945 5.50000000e-01 1.00000000e+00
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1.51000000e-01 1.00000000e+00
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-----------------------------------------------------------------------
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51-54 S 0.0000 0.0000 3.5845 6.66500000e+03 6.92000000e-04
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1.00000000e+03 5.32900000e-03
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2.28000000e+02 2.70770000e-02
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6.47100000e+01 1.01718000e-01
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2.10600000e+01 2.74740000e-01
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7.49500000e+00 4.48564000e-01
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2.79700000e+00 2.85074000e-01
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5.21500000e-01 1.52040000e-02
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6.66500000e+03 -1.46000000e-04
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1.00000000e+03 -1.15400000e-03
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|
2.28000000e+02 -5.72500000e-03
|
|
6.47100000e+01 -2.33120000e-02
|
|
2.10600000e+01 -6.39550000e-02
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|
7.49500000e+00 -1.49981000e-01
|
|
2.79700000e+00 -1.27262000e-01
|
|
5.21500000e-01 5.44529000e-01
|
|
|
|
1.59600000e-01 1.00000000e+00
|
|
|
|
4.69000000e-02 1.00000000e+00
|
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|
|
|
|
-----------------------------------------------------------------------
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55-63 P 0.0000 0.0000 3.5845 9.43900000e+00 3.81090000e-02
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|
2.00200000e+00 2.09480000e-01
|
|
5.45600000e-01 5.08557000e-01
|
|
|
|
1.51700000e-01 1.00000000e+00
|
|
|
|
4.04100000e-02 1.00000000e+00
|
|
|
|
|
|
-----------------------------------------------------------------------
|
|
64-75 D 0.0000 0.0000 3.5845 5.50000000e-01 1.00000000e+00
|
|
|
|
1.51000000e-01 1.00000000e+00
|
|
|
|
|
|
-----------------------------------------------------------------------
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|
76-79 S 0.0000 0.0000 -3.5845 6.66500000e+03 6.92000000e-04
|
|
1.00000000e+03 5.32900000e-03
|
|
2.28000000e+02 2.70770000e-02
|
|
6.47100000e+01 1.01718000e-01
|
|
2.10600000e+01 2.74740000e-01
|
|
7.49500000e+00 4.48564000e-01
|
|
2.79700000e+00 2.85074000e-01
|
|
5.21500000e-01 1.52040000e-02
|
|
|
|
6.66500000e+03 -1.46000000e-04
|
|
1.00000000e+03 -1.15400000e-03
|
|
2.28000000e+02 -5.72500000e-03
|
|
6.47100000e+01 -2.33120000e-02
|
|
2.10600000e+01 -6.39550000e-02
|
|
7.49500000e+00 -1.49981000e-01
|
|
2.79700000e+00 -1.27262000e-01
|
|
5.21500000e-01 5.44529000e-01
|
|
|
|
1.59600000e-01 1.00000000e+00
|
|
|
|
4.69000000e-02 1.00000000e+00
|
|
|
|
|
|
-----------------------------------------------------------------------
|
|
80-88 P 0.0000 0.0000 -3.5845 9.43900000e+00 3.81090000e-02
|
|
2.00200000e+00 2.09480000e-01
|
|
5.45600000e-01 5.08557000e-01
|
|
|
|
1.51700000e-01 1.00000000e+00
|
|
|
|
4.04100000e-02 1.00000000e+00
|
|
|
|
|
|
-----------------------------------------------------------------------
|
|
89-100D 0.0000 0.0000 -3.5845 5.50000000e-01 1.00000000e+00
|
|
|
|
1.51000000e-01 1.00000000e+00
|
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|
|
|
|
-----------------------------------------------------------------------
|
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101-103S 0.0000 0.0000 5.5894 1.30100000e+01 1.96850000e-02
|
|
1.96200000e+00 1.37977000e-01
|
|
4.44600000e-01 4.78148000e-01
|
|
|
|
1.22000000e-01 1.00000000e+00
|
|
|
|
2.97400000e-02 1.00000000e+00
|
|
|
|
|
|
-----------------------------------------------------------------------
|
|
104-109P 0.0000 0.0000 5.5894 7.27000000e-01 1.00000000e+00
|
|
|
|
1.41000000e-01 1.00000000e+00
|
|
|
|
|
|
-----------------------------------------------------------------------
|
|
110-112S 0.0000 0.0000 -5.5894 1.30100000e+01 1.96850000e-02
|
|
1.96200000e+00 1.37977000e-01
|
|
4.44600000e-01 4.78148000e-01
|
|
|
|
1.22000000e-01 1.00000000e+00
|
|
|
|
2.97400000e-02 1.00000000e+00
|
|
|
|
|
|
-----------------------------------------------------------------------
|
|
113-118P 0.0000 0.0000 -5.5894 7.27000000e-01 1.00000000e+00
|
|
|
|
1.41000000e-01 1.00000000e+00
|
|
|
|
|
|
-----------------------------------------------------------------------
|
|
|
|
1052 significant shell pairs computed in 0.109164 seconds
|
|
1
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|
2
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|
3
|
|
4
|
|
7
|
|
10
|
|
13
|
|
19
|
|
25
|
|
26
|
|
27
|
|
28
|
|
29
|
|
32
|
|
35
|
|
38
|
|
44
|
|
50
|
|
51
|
|
52
|
|
53
|
|
54
|
|
57
|
|
60
|
|
63
|
|
69
|
|
75
|
|
76
|
|
77
|
|
78
|
|
79
|
|
82
|
|
85
|
|
88
|
|
94
|
|
100
|
|
101
|
|
102
|
|
103
|
|
106
|
|
109
|
|
110
|
|
111
|
|
112
|
|
115
|
|
Computed ERIs in 27.823730 seconds
|
|
Scaling integrals by 1.0000000000000000
|
|
|
|
Total CPU time for reading integrals = 9.442 seconds
|
|
|
|
Eigenvalue 1 is very small in Lowdin orthogonalization = 1.3508533088692473E-008
|
|
Eigenvalue 2 is very small in Lowdin orthogonalization = 8.4439218254170106E-008
|
|
|
|
************************************************
|
|
| Restricted Hartree-Fock calculation |
|
|
************************************************
|
|
|
|
|
|
----------------------------------------------------
|
|
| RHF calculation |
|
|
----------------------------------------------------
|
|
| # | HF energy | Conv | HL Gap |
|
|
----------------------------------------------------
|
|
| 1 | -114.1508046300 | 0.652762 | 0.007729 |
|
|
| 2 | -148.3238953076 | 1.237243 | 0.008382 |
|
|
| 3 | -138.4882155437 | 1.051508 | 0.025504 |
|
|
| 4 | -143.6912130181 | 1.002164 | 0.025425 |
|
|
| 5 | -142.2550944722 | 1.043884 | 0.025436 |
|
|
| 6 | -178.9387370015 | 1.042398 | 0.024524 |
|
|
| 7 | -139.7321122682 | 1.059586 | 0.306783 |
|
|
| 8 | -152.0337717491 | 0.199221 | 0.403267 |
|
|
| 9 | -152.2998759600 | 0.076045 | 0.417277 |
|
|
| 10 | -152.2189406116 | 0.043764 | 0.401925 |
|
|
| 11 | -152.4911631522 | 0.006036 | 0.401594 |
|
|
| 12 | -152.5202294503 | 0.001048 | 0.403989 |
|
|
| 13 | -152.5120919935 | 0.000509 | 0.404066 |
|
|
| 14 | -152.5128791002 | 0.000127 | 0.404031 |
|
|
| 15 | -152.5130720180 | 0.000046 | 0.404058 |
|
|
| 16 | -152.5129850897 | 0.000004 | 0.404062 |
|
|
| 17 | -152.5129741849 | 0.000003 | 0.404063 |
|
|
| 18 | -152.5129731352 | 0.000001 | 0.404063 |
|
|
| 19 | -152.5129730906 | 0.000000 | 0.404063 |
|
|
----------------------------------------------------
|
|
|
|
-----------------------------------------
|
|
Summary
|
|
-----------------------------------------
|
|
One-electron energy = -356.6361313865
|
|
Kinetic energy = 152.1845370783
|
|
Potential energy = -508.8206684648
|
|
-----------------------------------------
|
|
Two-electron energy = 127.0782145994
|
|
Coulomb energy = 148.3599946525
|
|
Exchange energy = -21.2817800531
|
|
-----------------------------------------
|
|
Electronic energy = -229.5579167871
|
|
Nuclear repulsion = 77.0449436965
|
|
Hartree-Fock energy = -152.5129730906
|
|
-----------------------------------------
|
|
HF HOMO energy (eV) = -10.072307
|
|
HF LUMO energy (eV) = 0.922808
|
|
HF HOMO-LUMO gap (eV) = 10.995115
|
|
-----------------------------------------
|
|
|
|
---------------------------------------
|
|
MO coefficients
|
|
---------------------------------------
|
|
1 2 3 4 5
|
|
1 0.69576751 -0.69312333 -0.13165024 -0.15103120 0.02516600
|
|
2 0.00775288 -0.01068486 -0.00216459 -0.00316694 -0.54982608
|
|
3 -0.19090341 1.08061146 0.22802908 0.81307036 3.56613726
|
|
4 -0.01568640 -0.01109909 0.00011422 -0.00877545 0.12406291
|
|
5 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
6 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
7 -0.00130295 0.00138767 0.00033741 0.00024332 -0.00978811
|
|
8 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
9 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
10 -0.11574206 -0.18522808 0.14025071 -0.17632002 2.35077859
|
|
11 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
12 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
13 -0.00689655 -0.00657400 0.00067291 0.00901519 0.09453012
|
|
14 -0.00150636 0.00151258 0.00025195 0.00017091 0.01164292
|
|
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
16 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
17 -0.00150636 0.00151258 0.00025195 0.00017091 0.01164292
|
|
18 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
19 -0.00077350 -0.00133942 0.00009691 0.00077182 -0.03859112
|
|
20 -0.00263715 0.02467344 0.00472428 0.01899171 0.09075432
|
|
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
22 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
23 -0.00263715 0.02467344 0.00472428 0.01899171 0.09075432
|
|
24 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
25 -0.07990450 0.29883878 0.09927868 0.22726234 1.70360548
|
|
26 0.69576820 0.69312272 -0.13160547 0.15106988 0.02516598
|
|
27 0.00775290 0.01068485 -0.00216365 0.00316758 -0.54982619
|
|
28 -0.19091148 -1.08061037 0.22778550 -0.81313819 3.56622799
|
|
29 -0.01568617 0.01109913 0.00011691 0.00877542 0.12405858
|
|
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
31 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
32 0.00130295 0.00138767 -0.00033734 0.00024342 0.00978811
|
|
33 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
34 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
35 0.11574026 -0.18522873 -0.14030347 -0.17627829 -2.35075779
|
|
36 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
37 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
38 0.00689653 -0.00657402 -0.00067025 0.00901540 -0.09452983
|
|
39 -0.00150636 -0.00151258 0.00025190 -0.00017098 0.01164292
|
|
40 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
41 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
42 -0.00150636 -0.00151258 0.00025190 -0.00017098 0.01164292
|
|
43 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
44 -0.00077350 0.00133942 0.00009668 -0.00077184 -0.03859109
|
|
45 -0.00263735 -0.02467342 0.00471859 -0.01899311 0.09075661
|
|
46 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
47 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
48 -0.00263735 -0.02467342 0.00471859 -0.01899311 0.09075661
|
|
49 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
50 -0.07990676 -0.29883836 0.09921059 -0.22729184 1.70363110
|
|
51 0.13064063 -0.14940175 0.69645717 0.69233091 0.02259525
|
|
52 0.00113309 -0.00013791 0.00849939 0.00821722 -0.33802995
|
|
53 0.24559986 -0.45718433 -0.30224588 -0.31555699 -5.16361111
|
|
54 0.01299837 0.01840098 -0.00172645 -0.01375722 -0.11562545
|
|
55 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
57 -0.00044082 -0.00044197 0.00033132 0.00050492 0.14835127
|
|
58 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
59 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
60 -0.10796193 0.17342656 0.12887773 0.11354435 2.13519176
|
|
61 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
62 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
63 -0.00208324 -0.00475163 -0.00062605 0.00269194 -0.00021349
|
|
64 -0.00048033 0.00031538 -0.00151605 -0.00138896 0.00444621
|
|
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
66 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
67 -0.00048033 0.00031538 -0.00151605 -0.00138896 0.00444621
|
|
68 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
69 0.00104265 -0.00022253 -0.00012858 -0.00035997 -0.01439041
|
|
70 0.00537163 -0.01220159 -0.00570343 -0.00607716 -0.12524315
|
|
71 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
72 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
73 0.00537163 -0.01220159 -0.00570343 -0.00607716 -0.12524315
|
|
74 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
75 0.03091999 -0.04690169 -0.03665034 -0.02777673 -0.61149384
|
|
76 0.13064063 0.14940142 0.69625297 -0.69253633 0.02259525
|
|
77 0.00113309 0.00013791 0.00849696 -0.00821973 -0.33803001
|
|
78 0.24560294 0.45718296 -0.30215129 0.31564688 -5.16364533
|
|
79 0.01299822 -0.01840101 -0.00172245 0.01375773 -0.11562279
|
|
80 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
81 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
82 0.00044082 -0.00044197 -0.00033117 0.00050502 -0.14835130
|
|
83 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
84 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
85 0.10796304 0.17342595 -0.12884368 0.11358269 -2.13520388
|
|
86 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
87 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
88 0.00208319 -0.00475163 0.00062683 0.00269175 0.00021427
|
|
89 -0.00048033 -0.00031538 -0.00151564 0.00138941 0.00444622
|
|
90 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
91 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
92 -0.00048033 -0.00031538 -0.00151564 0.00138941 0.00444622
|
|
93 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
94 0.00104265 0.00022253 -0.00012847 0.00036001 -0.01439042
|
|
95 0.00537171 0.01220156 -0.00570160 0.00607886 -0.12524409
|
|
96 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
97 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
98 0.00537171 0.01220156 -0.00570160 0.00607886 -0.12524409
|
|
99 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
100 0.03092027 0.04690150 -0.03664200 0.02778764 -0.61149694
|
|
101 -0.00113323 0.00028440 -0.00051362 -0.00012395 -0.07859427
|
|
102 0.00004527 0.00420327 0.00204950 0.00317950 0.07149948
|
|
103 0.00109915 0.00207823 0.00066089 -0.00158575 -0.00586371
|
|
104 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
105 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
106 0.00049538 -0.00020487 0.00030152 0.00016305 0.00777627
|
|
107 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
108 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
109 -0.00133107 -0.00031733 0.00084354 -0.00048702 -0.00487359
|
|
110 -0.00113323 -0.00028439 -0.00051358 0.00012410 -0.07859428
|
|
111 0.00004524 -0.00420326 0.00204854 -0.00318012 0.07149989
|
|
112 0.00109914 -0.00207823 0.00066135 0.00158555 -0.00586342
|
|
113 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
114 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
115 -0.00049538 -0.00020487 -0.00030148 0.00016313 -0.00777626
|
|
116 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
117 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
118 0.00133107 -0.00031733 -0.00084368 -0.00048677 0.00487369
|
|
6 7 8 9 10
|
|
1 0.01418392 -0.00555042 -0.00448780 0.00081193 0.00000000
|
|
2 -0.39236134 0.27331254 0.23895032 -0.04354751 0.00000000
|
|
3 11.27494287 -1.77884886 -10.21423839 6.72760825 -0.00000000
|
|
4 -0.20463133 -0.13266708 -0.58719301 0.41467482 0.00000000
|
|
5 0.00000000 0.00000000 0.00000000 0.00000000 -0.49067787
|
|
6 0.00000000 0.00000000 0.00000000 0.00000000 -0.00092990
|
|
7 -0.25937481 -0.46402188 0.14916186 -0.40307433 0.00000000
|
|
8 0.00000000 0.00000000 0.00000000 0.00000000 -0.18012008
|
|
9 0.00000000 0.00000000 0.00000000 0.00000000 -0.00034135
|
|
10 0.23948698 -1.23895146 0.18266553 3.98302873 0.00000000
|
|
11 0.00000000 0.00000000 0.00000000 0.00000000 -0.00001893
|
|
12 0.00000000 0.00000000 0.00000000 0.00000000 -0.00000004
|
|
13 -0.20420538 -0.09174823 -0.14900058 0.33398283 0.00000000
|
|
14 0.00397042 -0.00724072 -0.00041968 0.00058195 0.00000000
|
|
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
16 0.00000000 0.00000000 0.00000000 0.00000000 0.00390440
|
|
17 0.00397042 -0.00724072 -0.00041968 0.00058195 0.00000000
|
|
18 0.00000000 0.00000000 0.00000000 0.00000000 0.00000740
|
|
19 -0.00386965 0.02088458 -0.01794858 0.00300816 0.00000000
|
|
20 0.27085093 -0.04753492 -0.24067467 0.15222374 0.00000000
|
|
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
22 0.00000000 0.00000000 0.00000000 0.00000000 -0.00720181
|
|
23 0.27085093 -0.04753492 -0.24067467 0.15222374 0.00000000
|
|
24 0.00000000 0.00000000 0.00000000 0.00000000 -0.00001365
|
|
25 3.05930601 -0.92490696 -2.72605320 2.70548634 -0.00000000
|
|
26 -0.01418393 -0.00555042 0.00448780 0.00081194 0.00000000
|
|
27 0.39236126 0.27331250 -0.23895032 -0.04354745 0.00000000
|
|
28 -11.27492018 -1.77882591 10.21423454 6.72757112 0.00000000
|
|
29 0.20463142 -0.13266722 0.58719270 0.41467613 0.00000000
|
|
30 0.00000000 0.00000000 0.00000000 0.00000000 -0.49067789
|
|
31 0.00000000 0.00000000 0.00000000 0.00000000 -0.00092990
|
|
32 -0.25937478 0.46402189 0.14916184 0.40307432 0.00000000
|
|
33 0.00000000 0.00000000 0.00000000 0.00000000 -0.18012006
|
|
34 0.00000000 0.00000000 0.00000000 0.00000000 -0.00034135
|
|
35 0.23947342 1.23895447 0.18266787 -3.98303446 0.00000000
|
|
36 0.00000000 0.00000000 0.00000000 0.00000000 -0.00001894
|
|
37 0.00000000 0.00000000 0.00000000 0.00000000 -0.00000004
|
|
38 -0.20420574 0.09174814 -0.14900038 -0.33398278 0.00000000
|
|
39 -0.00397043 -0.00724071 0.00041968 0.00058195 0.00000000
|
|
40 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
41 0.00000000 0.00000000 0.00000000 0.00000000 -0.00390440
|
|
42 -0.00397043 -0.00724071 0.00041968 0.00058195 0.00000000
|
|
43 0.00000000 0.00000000 0.00000000 0.00000000 -0.00000740
|
|
44 0.00386964 0.02088458 0.01794858 0.00300814 0.00000000
|
|
45 -0.27085041 -0.04753435 0.24067459 0.15222281 0.00000000
|
|
46 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
47 0.00000000 0.00000000 0.00000000 0.00000000 0.00720183
|
|
48 -0.27085041 -0.04753435 0.24067459 0.15222281 0.00000000
|
|
49 0.00000000 0.00000000 0.00000000 0.00000000 0.00001365
|
|
50 -3.05929718 -0.92490059 2.72605164 2.70547609 0.00000000
|
|
51 0.02283725 0.01226290 0.00491236 0.00253479 0.00000000
|
|
52 -0.48900302 -0.42103438 -0.20953811 0.08354805 0.00000000
|
|
53 -6.85259990 2.50496505 5.83497404 -8.80166434 0.00000000
|
|
54 0.48924583 0.16542305 0.60852667 -0.50427346 0.00000000
|
|
55 0.00000000 0.00000000 0.00000000 0.00000000 -0.36390391
|
|
56 0.00000000 0.00000000 0.00000000 0.00000000 -0.00068965
|
|
57 0.18093584 -0.02334163 -0.45518873 0.47215536 0.00000000
|
|
58 0.00000000 0.00000000 0.00000000 0.00000000 -0.12788322
|
|
59 0.00000000 0.00000000 0.00000000 0.00000000 -0.00024236
|
|
60 2.89969969 -1.05306971 -2.36147504 3.68581783 -0.00000000
|
|
61 0.00000000 0.00000000 0.00000000 0.00000000 -0.01351625
|
|
62 0.00000000 0.00000000 0.00000000 0.00000000 -0.00002562
|
|
63 -0.11548780 0.00978335 -0.09137506 -0.05633946 0.00000000
|
|
64 0.00981764 0.00748724 -0.00092973 -0.00045625 0.00000000
|
|
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
66 0.00000000 0.00000000 0.00000000 0.00000000 0.02957708
|
|
67 0.00981764 0.00748724 -0.00092973 -0.00045625 0.00000000
|
|
68 0.00000000 0.00000000 0.00000000 0.00000000 0.00005605
|
|
69 -0.02791693 -0.01037760 0.00178600 0.00987426 0.00000000
|
|
70 -0.17020269 0.06732322 0.15146053 -0.23065275 0.00000000
|
|
71 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
72 0.00000000 0.00000000 0.00000000 0.00000000 -0.01027770
|
|
73 -0.17020269 0.06732322 0.15146053 -0.23065275 0.00000000
|
|
74 0.00000000 0.00000000 0.00000000 0.00000000 -0.00001948
|
|
75 -0.80965102 0.36358128 0.81130965 -1.26412602 0.00000000
|
|
76 -0.02283723 0.01226290 -0.00491236 0.00253478 0.00000000
|
|
77 0.48900303 -0.42103438 0.20953812 0.08354801 0.00000000
|
|
78 6.85257140 2.50495446 -5.83496912 -8.80164803 -0.00000000
|
|
79 -0.48924597 0.16542295 -0.60852636 -0.50427400 0.00000000
|
|
80 0.00000000 0.00000000 0.00000000 0.00000000 -0.36390390
|
|
81 0.00000000 0.00000000 0.00000000 0.00000000 -0.00068965
|
|
82 0.18093582 0.02334160 -0.45518877 -0.47215534 0.00000000
|
|
83 0.00000000 0.00000000 0.00000000 0.00000000 -0.12788321
|
|
84 0.00000000 0.00000000 0.00000000 0.00000000 -0.00024236
|
|
85 2.89968698 1.05306561 -2.36147288 -3.68581155 0.00000000
|
|
86 0.00000000 0.00000000 0.00000000 0.00000000 -0.01351625
|
|
87 0.00000000 0.00000000 0.00000000 0.00000000 -0.00002562
|
|
88 -0.11548765 -0.00978337 -0.09137506 0.05633926 0.00000000
|
|
89 -0.00981764 0.00748724 0.00092973 -0.00045626 0.00000000
|
|
90 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
91 0.00000000 0.00000000 0.00000000 0.00000000 -0.02957708
|
|
92 -0.00981764 0.00748724 0.00092973 -0.00045626 0.00000000
|
|
93 0.00000000 0.00000000 0.00000000 0.00000000 -0.00005605
|
|
94 0.02791692 -0.01037760 -0.00178599 0.00987427 0.00000000
|
|
95 0.17020201 0.06732294 -0.15146042 -0.23065233 0.00000000
|
|
96 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
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11 12 13 14 15
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51 0.00000000 0.00000000 0.00000000 -0.00537258 -0.01102493
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53 -0.00000000 0.00000000 0.00000000 -37.85431307 1.89405691
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54 0.00000000 0.00000000 0.00000000 18.46836970 3.63251820
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55 0.00068965 0.00027379 0.48513434 0.00000000 0.00000000
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57 0.00000000 0.00000000 0.00000000 -0.04030350 0.03468736
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58 0.00024236 0.00014055 0.24903995 0.00000000 0.00000000
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62 -0.01351625 0.02207006 -0.00001246 0.00000000 0.00000000
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63 0.00000000 0.00000000 0.00000000 -7.43458401 1.49483847
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64 0.00000000 0.00000000 0.00000000 0.00001838 -0.00225380
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66 -0.00005605 -0.00001014 -0.01797300 0.00000000 0.00000000
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67 0.00000000 0.00000000 0.00000000 0.00001838 -0.00225380
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68 0.02957708 -0.01797300 0.00001014 0.00000000 0.00000000
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69 0.00000000 0.00000000 0.00000000 -0.00877727 -0.00492878
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70 0.00000000 0.00000000 0.00000000 -1.13169196 0.01985439
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71 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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74 -0.01027770 -0.01482864 0.00000837 0.00000000 0.00000000
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75 0.00000000 0.00000000 0.00000000 -4.84970355 0.62384122
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76 0.00000000 0.00000000 0.00000000 0.00537261 -0.01102493
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77 0.00000000 0.00000000 0.00000000 0.07668707 0.03790439
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78 0.00000000 0.00000000 -0.00000000 37.85423180 1.89402252
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79 0.00000000 0.00000000 0.00000000 -18.46836541 3.63253370
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80 0.00068965 -0.00027379 -0.48513432 0.00000000 0.00000000
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81 -0.36390390 -0.48513432 0.00027379 0.00000000 0.00000000
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83 0.00024236 -0.00014055 -0.24903995 0.00000000 0.00000000
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84 -0.12788321 -0.24903995 0.00014055 0.00000000 0.00000000
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85 0.00000000 0.00000000 0.00000000 15.13786191 0.27772328
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86 0.00002562 -0.00001246 -0.02207006 0.00000000 0.00000000
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87 -0.01351625 -0.02207006 0.00001246 0.00000000 0.00000000
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88 0.00000000 0.00000000 0.00000000 -7.43458449 -1.49483224
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89 0.00000000 0.00000000 0.00000000 -0.00001838 -0.00225380
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90 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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91 0.00005605 -0.00001014 -0.01797300 0.00000000 0.00000000
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92 0.00000000 0.00000000 0.00000000 -0.00001838 -0.00225380
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93 -0.02957708 -0.01797300 0.00001014 0.00000000 0.00000000
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94 0.00000000 0.00000000 0.00000000 0.00877725 -0.00492878
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95 0.00000000 0.00000000 0.00000000 1.13168997 0.01985336
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96 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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97 -0.00001948 -0.00000837 -0.01482865 0.00000000 0.00000000
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98 0.00000000 0.00000000 0.00000000 1.13168997 0.01985336
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99 0.01027770 -0.01482865 0.00000837 0.00000000 0.00000000
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100 0.00000000 0.00000000 0.00000000 4.84969291 0.62383676
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101 0.00000000 0.00000000 0.00000000 -0.02405453 0.01360189
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102 0.00000000 0.00000000 0.00000000 0.84234515 -1.55308313
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103 0.00000000 0.00000000 0.00000000 6.22690885 -2.62531551
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104 0.00002249 0.00000742 0.01315039 0.00000000 0.00000000
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105 -0.01186846 0.01315039 -0.00000742 0.00000000 0.00000000
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106 0.00000000 0.00000000 0.00000000 0.00858177 -0.00823240
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107 -0.00001745 0.00000264 0.00468543 0.00000000 0.00000000
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108 0.00920559 0.00468543 -0.00000264 0.00000000 0.00000000
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109 0.00000000 0.00000000 0.00000000 0.07499534 0.26130317
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110 0.00000000 0.00000000 0.00000000 0.02405454 0.01360187
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111 0.00000000 0.00000000 0.00000000 -0.84234567 -1.55308232
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112 0.00000000 0.00000000 0.00000000 -6.22691086 -2.62531031
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113 0.00002249 -0.00000742 -0.01315039 0.00000000 0.00000000
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16 17 18 19 20
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1 0.00000000 0.00000000 0.02128887 0.00000000 0.00000000
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2 0.00000000 0.00000000 -0.02019695 0.00000000 0.00000000
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3 -0.00000000 -0.00000000 41.50154315 -0.00000000 0.00000000
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4 0.00000000 0.00000000 -15.59127137 0.00000000 -0.00000000
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5 -0.00011551 -0.27433037 0.00000000 -0.00001206 -0.12505665
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6 0.27433037 -0.00011551 0.00000000 0.12505665 -0.00001206
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7 0.00000000 0.00000000 -0.02246210 0.00000000 0.00000000
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8 -0.00003501 -0.08314456 0.00000000 -0.00001325 -0.13734986
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9 0.08314456 -0.00003501 0.00000000 0.13734986 -0.00001325
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10 0.00000000 0.00000000 24.69956041 0.00000000 -0.00000000
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11 -0.00027018 -0.64167785 0.00000000 -0.00052396 -5.43121504
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12 0.64167785 -0.00027018 0.00000000 5.43121504 -0.00052396
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13 0.00000000 0.00000000 -5.18790117 0.00000000 0.00000000
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14 0.00000000 0.00000000 0.00781257 0.00000000 0.00000000
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15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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16 0.00001540 0.03656446 0.00000000 -0.00000092 -0.00952330
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17 0.00000000 0.00000000 0.00781257 0.00000000 0.00000000
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18 -0.03656446 0.00001540 0.00000000 0.00952330 -0.00000092
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19 0.00000000 0.00000000 -0.01467814 0.00000000 0.00000000
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20 0.00000000 0.00000000 1.19327350 0.00000000 0.00000000
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21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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22 0.00003101 0.07365557 0.00000000 0.00010850 1.12473105
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23 0.00000000 0.00000000 1.19327350 0.00000000 0.00000000
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24 -0.07365557 0.00003101 0.00000000 -1.12473104 0.00010850
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25 0.00000000 0.00000000 16.66533775 -0.00000000 0.00000000
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26 0.00000000 0.00000000 0.02128895 0.00000000 0.00000000
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27 0.00000000 0.00000000 -0.02019668 0.00000000 0.00000000
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28 0.00000000 0.00000000 41.50113671 0.00000000 -0.00000000
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29 0.00000000 0.00000000 -15.59124431 0.00000000 0.00000000
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30 -0.00011551 -0.27433036 0.00000000 0.00001206 0.12505662
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31 0.27433036 -0.00011551 0.00000000 -0.12505662 0.00001206
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32 0.00000000 0.00000000 0.02246212 0.00000000 0.00000000
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33 -0.00003501 -0.08314455 0.00000000 0.00001325 0.13734983
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34 0.08314455 -0.00003501 0.00000000 -0.13734983 0.00001325
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35 0.00000000 0.00000000 -24.69962601 0.00000000 -0.00000000
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36 -0.00027018 -0.64167811 0.00000000 0.00052396 5.43121501
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37 0.64167811 -0.00027018 0.00000000 -5.43121501 0.00052396
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38 0.00000000 0.00000000 5.18790072 0.00000000 0.00000000
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39 0.00000000 0.00000000 0.00781257 0.00000000 0.00000000
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40 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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41 -0.00001540 -0.03656446 0.00000000 -0.00000092 -0.00952331
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42 0.00000000 0.00000000 0.00781257 0.00000000 0.00000000
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43 0.03656446 -0.00001540 0.00000000 0.00952331 -0.00000092
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44 0.00000000 0.00000000 -0.01467824 0.00000000 0.00000000
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45 0.00000000 0.00000000 1.19326310 0.00000000 0.00000000
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46 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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47 -0.00003101 -0.07365560 0.00000000 0.00010850 1.12473105
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48 0.00000000 0.00000000 1.19326310 0.00000000 0.00000000
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49 0.07365560 -0.00003101 0.00000000 -1.12473105 0.00010850
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50 0.00000000 0.00000000 16.66522513 0.00000000 -0.00000000
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51 0.00000000 0.00000000 -0.00211013 0.00000000 0.00000000
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52 0.00000000 0.00000000 0.00039063 0.00000000 0.00000000
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53 0.00000000 0.00000000 -52.32518548 0.00000000 -0.00000000
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54 0.00000000 0.00000000 14.35850310 0.00000000 0.00000000
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55 0.00011176 0.26543396 0.00000000 -0.00000465 -0.04822262
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56 -0.26543396 0.00011176 0.00000000 0.04822262 -0.00000465
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57 0.00000000 0.00000000 0.07915632 0.00000000 0.00000000
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58 0.00002776 0.06593010 0.00000000 -0.00008887 -0.92122741
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59 -0.06593010 0.00002776 0.00000000 0.92122741 -0.00008887
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60 0.00000000 0.00000000 23.17174962 -0.00000000 0.00000000
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61 0.00047064 1.11777184 0.00000000 0.00031503 3.26549487
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62 -1.11777184 0.00047064 0.00000000 -3.26549487 0.00031503
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63 0.00000000 0.00000000 -4.01805894 0.00000000 0.00000000
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64 0.00000000 0.00000000 0.00148249 0.00000000 0.00000000
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65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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66 0.00001023 0.02429387 0.00000000 0.00000149 0.01547601
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67 0.00000000 0.00000000 0.00148249 0.00000000 0.00000000
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68 -0.02429387 0.00001023 0.00000000 -0.01547601 0.00000149
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69 0.00000000 0.00000000 -0.02190076 0.00000000 0.00000000
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70 0.00000000 0.00000000 -1.43284951 0.00000000 0.00000000
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71 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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72 0.00003546 0.08421947 0.00000000 0.00005408 0.56054629
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73 0.00000000 0.00000000 -1.43284951 0.00000000 0.00000000
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74 -0.08421947 0.00003546 0.00000000 -0.56054629 0.00005408
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75 0.00000000 0.00000000 -7.26621273 0.00000000 -0.00000000
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76 0.00000000 0.00000000 -0.00211015 0.00000000 0.00000000
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77 0.00000000 0.00000000 0.00039055 0.00000000 0.00000000
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78 -0.00000000 0.00000000 -52.32500912 -0.00000000 0.00000000
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79 0.00000000 0.00000000 14.35848880 0.00000000 -0.00000000
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80 0.00011176 0.26543395 0.00000000 0.00000465 0.04822265
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81 -0.26543395 0.00011176 0.00000000 -0.04822265 0.00000465
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82 0.00000000 0.00000000 -0.07915627 0.00000000 0.00000000
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83 0.00002776 0.06593007 0.00000000 0.00008887 0.92122744
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84 -0.06593007 0.00002776 0.00000000 -0.92122744 0.00008887
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85 0.00000000 0.00000000 -23.17168246 0.00000000 0.00000000
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86 0.00047064 1.11777200 0.00000000 -0.00031503 -3.26549484
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87 -1.11777200 0.00047064 0.00000000 3.26549484 -0.00031503
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88 0.00000000 0.00000000 4.01805383 0.00000000 0.00000000
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89 0.00000000 0.00000000 0.00148247 0.00000000 0.00000000
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90 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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91 -0.00001023 -0.02429387 0.00000000 0.00000149 0.01547601
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92 0.00000000 0.00000000 0.00148247 0.00000000 0.00000000
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93 0.02429387 -0.00001023 0.00000000 -0.01547601 0.00000149
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94 0.00000000 0.00000000 -0.02190071 0.00000000 0.00000000
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95 0.00000000 0.00000000 -1.43284473 0.00000000 0.00000000
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96 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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97 -0.00003546 -0.08421949 0.00000000 0.00005408 0.56054629
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98 0.00000000 0.00000000 -1.43284473 0.00000000 0.00000000
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99 0.08421949 -0.00003546 0.00000000 -0.56054629 0.00005408
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100 0.00000000 0.00000000 -7.26619372 0.00000000 0.00000000
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101 0.00000000 0.00000000 -0.04341569 0.00000000 0.00000000
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102 0.00000000 0.00000000 0.19597003 0.00000000 0.00000000
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103 0.00000000 0.00000000 0.96220839 0.00000000 0.00000000
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104 0.00000706 0.01677930 0.00000000 0.00000098 0.01011059
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105 -0.01677930 0.00000706 0.00000000 -0.01011059 0.00000098
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106 0.00000000 0.00000000 -0.00154938 0.00000000 0.00000000
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107 -0.00001381 -0.03280424 0.00000000 -0.00003358 -0.34810768
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108 0.03280424 -0.00001381 0.00000000 0.34810768 -0.00003358
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109 0.00000000 0.00000000 0.30350656 0.00000000 0.00000000
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110 0.00000000 0.00000000 -0.04341569 0.00000000 0.00000000
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111 0.00000000 0.00000000 0.19596721 0.00000000 0.00000000
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112 0.00000000 0.00000000 0.96220654 0.00000000 0.00000000
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113 0.00000706 0.01677930 0.00000000 -0.00000098 -0.01011059
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114 -0.01677930 0.00000706 0.00000000 0.01011059 -0.00000098
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115 0.00000000 0.00000000 0.00154936 0.00000000 0.00000000
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116 -0.00001381 -0.03280425 0.00000000 0.00003358 0.34810769
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117 0.03280425 -0.00001381 0.00000000 -0.34810769 0.00003358
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118 0.00000000 0.00000000 -0.30350685 0.00000000 0.00000000
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21 22 23 24 25
|
|
1 0.01021997 0.00000000 0.00000000 0.02213509 -0.01154776
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2 0.00799567 0.00000000 0.00000000 0.14079713 -0.08167753
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3 47.88326910 0.00000000 0.00000000 -239.02521433 -3.59541460
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4 -9.96564703 0.00000000 0.00000000 57.42951338 -12.10816230
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5 0.00000000 -0.08754604 0.00044020 0.00000000 0.00000000
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6 0.00000000 -0.00044020 -0.08754604 0.00000000 0.00000000
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7 -0.02482128 0.00000000 0.00000000 0.01594876 0.06954453
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8 0.00000000 -0.22901908 0.00115155 0.00000000 0.00000000
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9 0.00000000 -0.00115155 -0.22901908 0.00000000 0.00000000
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10 -11.16625197 0.00000000 0.00000000 26.91067687 -1.01764799
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11 0.00000000 -0.33383175 0.00167856 0.00000000 0.00000000
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12 0.00000000 -0.00167856 -0.33383175 0.00000000 0.00000000
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37 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
38 4.07858678 -0.54342461 -3.28961084 -2.80842240 14.61554032
|
|
39 0.14384467 -0.63776068 -0.77108606 -0.46364118 1.51007725
|
|
40 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
41 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
42 0.14384467 -0.63776068 -0.77108606 -0.46364118 1.51007725
|
|
43 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
44 -1.61807651 0.07218198 1.22593740 4.17458504 0.64885099
|
|
45 2.16930095 3.89292935 14.43319528 34.04033635 8.96329523
|
|
46 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
47 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
48 2.16930095 3.89292935 14.43319528 34.04033635 8.96329523
|
|
49 0.00000000 -0.00000000 0.00000000 0.00000000 -0.00000000
|
|
50 51.81927758 73.72407865 175.86530819 399.25603471 135.18637501
|
|
51 0.26347246 0.62044017 -0.46976677 0.12939077 1.46778676
|
|
52 1.43730782 1.96601779 -1.36439910 1.30567623 4.17491869
|
|
53 -115.19837883 -250.48120454 323.13217765 567.29450979 -385.56121284
|
|
54 9.18610537 -0.91213396 -0.24102701 -7.28992802 31.17582361
|
|
55 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
57 -1.36522456 -0.14378394 -0.39531921 -2.35433914 0.02436596
|
|
58 -0.00000000 -0.00000000 -0.00000000 -0.00000000 -0.00000000
|
|
59 0.00000000 0.00000000 -0.00000000 -0.00000000 0.00000000
|
|
60 43.00858477 114.31510513 -135.27616261 -210.87476016 165.49835282
|
|
61 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
62 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
63 -0.80921452 -0.15698848 0.06277388 2.49456211 -4.35707670
|
|
64 -0.51015696 0.88001894 -1.05954882 -1.04177857 1.03628309
|
|
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
66 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
67 -0.51015696 0.88001894 -1.05954882 -1.04177857 1.03628309
|
|
68 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
69 -0.00969121 -2.33781863 2.75505286 0.21482844 0.60525407
|
|
70 -3.02612363 -4.44971877 5.81819506 13.10295932 -7.55757492
|
|
71 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
72 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
73 -3.02612363 -4.44971877 5.81819506 13.10295932 -7.55757492
|
|
74 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
75 -8.43583328 -32.98387073 35.38928506 54.53843803 -42.51184170
|
|
76 0.26347259 0.62043898 0.46976856 -0.12939103 1.46778741
|
|
77 1.43730849 1.96601512 1.36440515 -1.30567621 4.17492038
|
|
78 -115.19859714 -250.48009647 -323.13324677 -567.29519211 -385.56152750
|
|
79 9.18611573 -0.91212671 0.24102469 7.28992569 31.17582839
|
|
80 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
81 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
82 1.36522481 0.14378678 -0.39531891 -2.35433940 -0.02436668
|
|
83 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
84 0.00000000 -0.00000000 0.00000000 0.00000000 -0.00000000
|
|
85 -43.00866723 -114.31464884 -135.27664272 -210.87505756 -165.49848050
|
|
86 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
87 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
88 0.80921761 0.15699053 0.06277518 2.49456352 4.35707878
|
|
89 -0.51015716 0.88001495 1.05955118 1.04177815 1.03628388
|
|
90 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
91 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
92 -0.51015716 0.88001495 1.05955118 1.04177815 1.03628388
|
|
93 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
94 -0.00969127 -2.33781008 -2.75506068 -0.21483132 0.60525387
|
|
95 -3.02612968 -4.44969920 -5.81821618 -13.10297579 -7.55758156
|
|
96 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
97 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
98 -3.02612968 -4.44969920 -5.81821618 -13.10297579 -7.55758156
|
|
99 0.00000000 -0.00000000 0.00000000 0.00000000 -0.00000000
|
|
100 -8.43585604 -32.98375309 -35.38942460 -54.53852680 -42.51187671
|
|
101 -0.10849653 3.19031663 -3.69181793 -0.51186341 -0.25361254
|
|
102 -2.30585820 -1.69263846 4.12843990 -3.43040145 -6.51451999
|
|
103 0.05544619 0.17065641 0.42712950 -0.48534733 1.64928153
|
|
104 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
105 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
106 -0.29727151 -1.14233520 1.37589818 0.10492891 -0.04424700
|
|
107 0.00000000 0.00000000 0.00000000 -0.00000000 0.00000000
|
|
108 0.00000000 0.00000000 0.00000000 -0.00000000 0.00000000
|
|
109 0.19670252 2.01805107 -2.46270617 -0.12928178 2.61526754
|
|
110 -0.10849672 3.19030480 3.69182801 0.51186590 -0.25361203
|
|
111 -2.30585510 -1.69262478 -4.12844236 3.43040691 -6.51451902
|
|
112 0.05544720 0.17065862 -0.42712897 0.48534723 1.64928169
|
|
113 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
114 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
115 0.29727148 1.14233089 1.37590182 0.10492986 0.04424715
|
|
116 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
117 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
118 -0.19670206 -2.01804302 -2.46271301 -0.12928381 -2.61526837
|
|
116 117 118
|
|
1 1.32239944 1.74072866 -4.49082468
|
|
2 3.95513888 5.01545485 -13.87241453
|
|
3 -1202.42325257 -594.14483817 3411.09015245
|
|
4 9.07058112 -11.75602138 -46.54754236
|
|
5 0.00000000 0.00000000 0.00000000
|
|
6 0.00000000 0.00000000 0.00000000
|
|
7 -0.36836941 1.23573094 -0.16862944
|
|
8 -0.00000000 0.00000000 0.00000000
|
|
9 -0.00000000 -0.00000000 0.00000000
|
|
10 384.96106991 -357.84428347 -626.32488209
|
|
11 -0.00000000 0.00000000 0.00000000
|
|
12 0.00000000 0.00000000 0.00000000
|
|
13 14.97883612 -7.11117425 -0.79586253
|
|
14 1.15142667 0.90094998 -1.38164014
|
|
15 0.00000000 0.00000000 0.00000000
|
|
16 0.00000000 0.00000000 0.00000000
|
|
17 1.15142667 0.90094998 -1.38164014
|
|
18 0.00000000 0.00000000 0.00000000
|
|
19 -1.73220341 1.62233071 -3.26396357
|
|
20 -27.40823054 -11.38373925 79.41379111
|
|
21 0.00000000 0.00000000 0.00000000
|
|
22 0.00000000 -0.00000000 -0.00000000
|
|
23 -27.40823054 -11.38373925 79.41379111
|
|
24 0.00000000 0.00000000 -0.00000000
|
|
25 -342.20721143 -239.52466142 944.42974598
|
|
26 -1.32239700 1.74072891 4.49082497
|
|
27 -3.95513183 5.01545579 13.87241531
|
|
28 1202.42304024 -594.14663323 -3411.09070168
|
|
29 -9.07060749 -11.75597741 46.54754599
|
|
30 0.00000000 0.00000000 0.00000000
|
|
31 0.00000000 0.00000000 0.00000000
|
|
32 -0.36837087 -1.23573039 -0.16862966
|
|
33 0.00000000 0.00000000 -0.00000000
|
|
34 0.00000000 -0.00000000 -0.00000000
|
|
35 384.96119004 357.84378903 -626.32454584
|
|
36 0.00000000 0.00000000 -0.00000000
|
|
37 0.00000000 0.00000000 -0.00000000
|
|
38 14.97884721 7.11115847 -0.79586086
|
|
39 -1.15142528 0.90095074 1.38164023
|
|
40 0.00000000 0.00000000 0.00000000
|
|
41 0.00000000 0.00000000 0.00000000
|
|
42 -1.15142528 0.90095074 1.38164023
|
|
43 0.00000000 0.00000000 0.00000000
|
|
44 1.73220517 1.62232630 3.26396412
|
|
45 27.40822881 -11.38378270 -79.41380335
|
|
46 0.00000000 0.00000000 0.00000000
|
|
47 0.00000000 -0.00000000 -0.00000000
|
|
48 27.40822881 -11.38378270 -79.41380335
|
|
49 0.00000000 0.00000000 -0.00000000
|
|
50 342.20714245 -239.52517010 -944.42997958
|
|
51 2.55428044 -2.32118670 1.97291432
|
|
52 7.54254714 -6.76898039 6.08577236
|
|
53 353.46140539 760.73388357 -1411.26204143
|
|
54 -34.22245474 12.38336731 23.94976248
|
|
55 0.00000000 0.00000000 0.00000000
|
|
56 0.00000000 0.00000000 0.00000000
|
|
57 -0.97285959 -0.04676241 -0.78198760
|
|
58 -0.00000000 0.00000000 0.00000000
|
|
59 -0.00000000 -0.00000000 0.00000000
|
|
60 -108.72416681 -333.06811174 529.20809754
|
|
61 0.00000000 0.00000000 -0.00000000
|
|
62 0.00000000 0.00000000 0.00000000
|
|
63 8.08571690 -0.05714136 -7.94784220
|
|
64 1.22958210 -1.09338690 0.43819435
|
|
65 0.00000000 0.00000000 0.00000000
|
|
66 0.00000000 0.00000000 0.00000000
|
|
67 1.22958210 -1.09338690 0.43819435
|
|
68 0.00000000 0.00000000 0.00000000
|
|
69 2.17569120 -2.38296579 2.27360275
|
|
70 12.63498135 15.36577017 -34.80634148
|
|
71 0.00000000 0.00000000 0.00000000
|
|
72 0.00000000 -0.00000000 -0.00000000
|
|
73 12.63498135 15.36577017 -34.80634148
|
|
74 0.00000000 0.00000000 -0.00000000
|
|
75 26.20686738 97.69628755 -141.54659829
|
|
76 -2.55428215 -2.32118354 -1.97291541
|
|
77 -7.54255193 -6.76897085 -6.08577576
|
|
78 -353.46115215 760.73448252 1411.26275753
|
|
79 34.22248003 12.38331440 -23.94976496
|
|
80 0.00000000 0.00000000 0.00000000
|
|
81 0.00000000 0.00000000 0.00000000
|
|
82 -0.97285970 0.04676441 -0.78198741
|
|
83 0.00000000 -0.00000000 -0.00000000
|
|
84 0.00000000 0.00000000 -0.00000000
|
|
85 -108.72405285 333.06831342 529.20840864
|
|
86 0.00000000 0.00000000 0.00000000
|
|
87 0.00000000 0.00000000 0.00000000
|
|
88 8.08571972 0.05712797 -7.94784424
|
|
89 -1.22958297 -1.09338586 -0.43819472
|
|
90 0.00000000 0.00000000 0.00000000
|
|
91 0.00000000 0.00000000 0.00000000
|
|
92 -1.22958297 -1.09338586 -0.43819472
|
|
93 0.00000000 0.00000000 0.00000000
|
|
94 -2.17569385 -2.38296223 -2.27360324
|
|
95 -12.63497755 15.36578951 34.80635744
|
|
96 0.00000000 0.00000000 0.00000000
|
|
97 0.00000000 -0.00000000 -0.00000000
|
|
98 -12.63497755 15.36578951 34.80635744
|
|
99 0.00000000 0.00000000 -0.00000000
|
|
100 -26.20683209 97.69633874 141.54668915
|
|
101 -1.04330080 1.66536801 -1.88311443
|
|
102 -6.29116655 -4.59448469 15.36055105
|
|
103 -3.78113602 -0.27365351 2.71628974
|
|
104 0.00000000 0.00000000 0.00000000
|
|
105 0.00000000 0.00000000 0.00000000
|
|
106 0.58828789 -0.69195463 0.58911539
|
|
107 0.00000000 0.00000000 0.00000000
|
|
108 0.00000000 0.00000000 0.00000000
|
|
109 2.35778805 -2.90377161 -1.46480847
|
|
110 1.04330262 1.66536584 1.88311488
|
|
111 6.29116228 -4.59449255 -15.36055467
|
|
112 3.78113648 -0.27365895 -2.71629026
|
|
113 0.00000000 0.00000000 0.00000000
|
|
114 0.00000000 0.00000000 0.00000000
|
|
115 0.58828873 0.69195358 0.58911552
|
|
116 0.00000000 0.00000000 -0.00000000
|
|
117 0.00000000 0.00000000 -0.00000000
|
|
118 2.35778895 2.90376926 -1.46480594
|
|
|
|
---------------------------------------
|
|
MO energies
|
|
---------------------------------------
|
|
1
|
|
1 -11.27986560
|
|
2 -11.27872328
|
|
3 -11.27022010
|
|
4 -11.27017376
|
|
5 -1.09550981
|
|
6 -1.02422799
|
|
7 -0.85427423
|
|
8 -0.73525995
|
|
9 -0.70657254
|
|
10 -0.49236147
|
|
11 -0.49236147
|
|
12 -0.37015046
|
|
13 -0.37015046
|
|
14 0.03391257
|
|
15 0.03481829
|
|
16 0.08043311
|
|
17 0.08043311
|
|
18 0.08716897
|
|
19 0.10938799
|
|
20 0.10938799
|
|
21 0.11612244
|
|
22 0.12935926
|
|
23 0.12935926
|
|
24 0.13296850
|
|
25 0.16162873
|
|
26 0.19736413
|
|
27 0.19736413
|
|
28 0.20283269
|
|
29 0.23695861
|
|
30 0.23695861
|
|
31 0.25641898
|
|
32 0.26969643
|
|
33 0.31385003
|
|
34 0.31803790
|
|
35 0.31803790
|
|
36 0.33928056
|
|
37 0.35325715
|
|
38 0.38543795
|
|
39 0.38543795
|
|
40 0.43881135
|
|
41 0.43881135
|
|
42 0.45955745
|
|
43 0.45955745
|
|
44 0.46524015
|
|
45 0.49386407
|
|
46 0.49386407
|
|
47 0.52019180
|
|
48 0.56464678
|
|
49 0.57532128
|
|
50 0.59591520
|
|
51 0.59591520
|
|
52 0.62749329
|
|
53 0.67779015
|
|
54 0.72153901
|
|
55 0.76754882
|
|
56 0.76754882
|
|
57 0.78981805
|
|
58 0.79252782
|
|
59 0.79252782
|
|
60 0.79711624
|
|
61 0.79711624
|
|
62 0.80838459
|
|
63 0.83363846
|
|
64 0.83363846
|
|
65 0.87756394
|
|
66 0.87756394
|
|
67 0.93988514
|
|
68 0.93988514
|
|
69 1.10281889
|
|
70 1.19348639
|
|
71 1.22081873
|
|
72 1.22081873
|
|
73 1.22260312
|
|
74 1.33018297
|
|
75 1.33018297
|
|
76 1.37898172
|
|
77 1.40779697
|
|
78 1.48955524
|
|
79 1.48955524
|
|
80 1.52717468
|
|
81 1.56354520
|
|
82 1.58166597
|
|
83 1.58166597
|
|
84 1.60623150
|
|
85 1.60623150
|
|
86 1.67330935
|
|
87 1.67330935
|
|
88 1.71954572
|
|
89 1.83240692
|
|
90 1.83240692
|
|
91 1.84638975
|
|
92 1.84638975
|
|
93 1.84853134
|
|
94 1.89063474
|
|
95 2.01288521
|
|
96 2.01288521
|
|
97 2.05523313
|
|
98 2.05523313
|
|
99 2.27065062
|
|
100 2.29137591
|
|
101 2.40880275
|
|
102 2.40880275
|
|
103 2.45138094
|
|
104 2.54382220
|
|
105 2.54382220
|
|
106 2.92181380
|
|
107 2.92783046
|
|
108 2.94576944
|
|
109 3.11693419
|
|
110 3.11693419
|
|
111 3.47626065
|
|
112 4.04679572
|
|
113 4.07761936
|
|
114 4.38518685
|
|
115 5.37821539
|
|
116 6.39194862
|
|
117 6.99769130
|
|
118 12.17247969
|
|
|
|
Total CPU time for RHF = 4.397 seconds
|
|
|
|
|
|
AO to MO transformation... Please be patient
|
|
|
|
Total CPU time for AO to MO transformation = 74.297 seconds
|
|
|
|
|
|
************************************************
|
|
| One-shot G0W0 calculation |
|
|
************************************************
|
|
|
|
|
|
|
|
|
|
|
|
*** Quasiparticle energies obtained by linearization ***
|
|
|
|
|
|
-------------------------------------------------------------
|
|
| RPA@G0W0 calculation: singlet manifold |
|
|
-------------------------------------------------------------
|
|
| State | Excitation energy (au) | Excitation energy (eV) |
|
|
-------------------------------------------------------------
|
|
| 1 | 0.404437 | 11.005292 |
|
|
| 2 | 0.404437 | 11.005292 |
|
|
| 3 | 0.405664 | 11.038671 |
|
|
| 4 | 0.405664 | 11.038671 |
|
|
| 5 | 0.450584 | 12.261003 |
|
|
| 6 | 0.458349 | 12.472308 |
|
|
| 7 | 0.458349 | 12.472308 |
|
|
| 8 | 0.458597 | 12.479067 |
|
|
| 9 | 0.458597 | 12.479067 |
|
|
| 10 | 0.475134 | 12.929053 |
|
|
| 11 | 0.479538 | 13.048906 |
|
|
| 12 | 0.481005 | 13.088803 |
|
|
| 13 | 0.481005 | 13.088803 |
|
|
| 14 | 0.488088 | 13.281560 |
|
|
| 15 | 0.488088 | 13.281560 |
|
|
| 16 | 0.488411 | 13.290341 |
|
|
| 17 | 0.499510 | 13.592352 |
|
|
| 18 | 0.504287 | 13.722335 |
|
|
| 19 | 0.504287 | 13.722335 |
|
|
| 20 | 0.507962 | 13.822338 |
|
|
| 21 | 0.507962 | 13.822338 |
|
|
| 22 | 0.526402 | 14.324136 |
|
|
| 23 | 0.526402 | 14.324136 |
|
|
| 24 | 0.527905 | 14.365028 |
|
|
| 25 | 0.527905 | 14.365028 |
|
|
| 26 | 0.533784 | 14.525009 |
|
|
| 27 | 0.533784 | 14.525009 |
|
|
| 28 | 0.542654 | 14.766360 |
|
|
| 29 | 0.567515 | 15.442859 |
|
|
| 30 | 0.572795 | 15.586534 |
|
|
| 31 | 0.573611 | 15.608747 |
|
|
| 32 | 0.573611 | 15.608747 |
|
|
-------------------------------------------------------------
|
|
|
|
-------------------------------------------------------------------------------
|
|
One-shot G0W0 calculation
|
|
-------------------------------------------------------------------------------
|
|
| # | e_HF (eV) | Sigma_c (eV) | Z | e_QP (eV) |
|
|
-------------------------------------------------------------------------------
|
|
| 1 | -306.940777 | 11.307271 | 0.818891 | -297.681350 |
|
|
| 2 | -306.909693 | 11.305212 | 0.818863 | -297.652273 |
|
|
| 3 | -306.678310 | 11.425291 | 0.802526 | -297.509221 |
|
|
| 4 | -306.677049 | 11.423220 | 0.802739 | -297.507190 |
|
|
| 5 | -29.810340 | 4.254217 | 0.650060 | -27.044844 |
|
|
| 6 | -27.870663 | 3.525916 | 0.651508 | -25.573502 |
|
|
| 7 | -23.245986 | 2.245867 | 0.876768 | -21.276881 |
|
|
| 8 | -20.007442 | 1.430643 | 0.900379 | -18.719321 |
|
|
| 9 | -19.226818 | 1.406607 | 0.907253 | -17.950669 |
|
|
| 10 | -13.397838 | 0.512516 | 0.911646 | -12.930604 |
|
|
| 11 | -13.397838 | 0.512516 | 0.911646 | -12.930604 |
|
|
| 12 | -10.072307 | -0.126039 | 0.930591 | -10.189598 |
|
|
| 13 | -10.072307 | -0.126039 | 0.930591 | -10.189598 |
|
|
| 14 | 0.922808 | -0.100585 | 0.995561 | 0.822670 |
|
|
| 15 | 0.947454 | -0.145427 | 0.993944 | 0.802907 |
|
|
| 16 | 2.188696 | -0.616357 | 0.967556 | 1.592336 |
|
|
| 17 | 2.188696 | -0.616357 | 0.967556 | 1.592336 |
|
|
| 18 | 2.371988 | -0.236054 | 0.990762 | 2.138115 |
|
|
| 19 | 2.976599 | -0.210993 | 0.990545 | 2.767601 |
|
|
| 20 | 2.976599 | -0.210993 | 0.990545 | 2.767601 |
|
|
| 21 | 3.159853 | -0.177866 | 0.992653 | 2.983294 |
|
|
| 22 | 3.520045 | -0.560718 | 0.973505 | 2.974183 |
|
|
| 23 | 3.520045 | -0.560718 | 0.973505 | 2.974183 |
|
|
| 24 | 3.618257 | -0.272754 | 0.988470 | 3.348647 |
|
|
| 25 | 4.398142 | -0.343282 | 0.986110 | 4.059628 |
|
|
| 26 | 5.370551 | -0.510936 | 0.976608 | 4.871567 |
|
|
| 27 | 5.370551 | -0.510936 | 0.976608 | 4.871567 |
|
|
| 28 | 5.519359 | -0.221968 | 0.990585 | 5.299480 |
|
|
| 29 | 6.447972 | -0.235081 | 0.990820 | 6.215049 |
|
|
| 30 | 6.447972 | -0.235081 | 0.990820 | 6.215049 |
|
|
| 31 | 6.977516 | -0.508213 | 0.980384 | 6.479272 |
|
|
| 32 | 7.338814 | -0.560117 | 0.977430 | 6.791339 |
|
|
| 33 | 8.540294 | -0.713302 | 0.971674 | 7.847198 |
|
|
| 34 | 8.654252 | -1.428256 | 0.935415 | 7.318241 |
|
|
| 35 | 8.654252 | -1.428256 | 0.935415 | 7.318241 |
|
|
| 36 | 9.232294 | -0.559166 | 0.978283 | 8.685271 |
|
|
| 37 | 9.612617 | -0.957937 | 0.962221 | 8.690870 |
|
|
| 38 | 10.488301 | -0.697162 | 0.970680 | 9.811580 |
|
|
| 39 | 10.488301 | -0.697162 | 0.970680 | 9.811580 |
|
|
| 40 | 11.940665 | -0.699508 | 0.966829 | 11.264360 |
|
|
| 41 | 11.940665 | -0.699508 | 0.966829 | 11.264360 |
|
|
| 42 | 12.505195 | -0.722080 | 0.959809 | 11.812136 |
|
|
| 43 | 12.505195 | -0.722080 | 0.959809 | 11.812136 |
|
|
| 44 | 12.659829 | -1.912542 | 0.934236 | 10.873064 |
|
|
| 45 | 13.438726 | -1.388825 | 0.932390 | 12.143799 |
|
|
| 46 | 13.438726 | -1.388825 | 0.932390 | 12.143799 |
|
|
| 47 | 14.155140 | -0.872303 | 0.933734 | 13.340641 |
|
|
| 48 | 15.364821 | -0.861450 | 0.934470 | 14.559822 |
|
|
| 49 | 15.655289 | -1.095157 | 0.927424 | 14.639615 |
|
|
| 50 | 16.215679 | -0.919909 | 0.895087 | 15.392281 |
|
|
| 51 | 16.215679 | -0.919909 | 0.895087 | 15.392281 |
|
|
| 52 | 17.074962 | -1.190586 | 0.908832 | 15.992919 |
|
|
| 53 | 18.443609 | -0.738732 | 0.900913 | 17.778077 |
|
|
| 54 | 19.634076 | -1.282374 | 0.864952 | 18.524885 |
|
|
| 55 | 20.886067 | -1.421255 | 0.548653 | 20.106292 |
|
|
| 56 | 20.886067 | -1.421255 | 0.548653 | 20.106292 |
|
|
| 57 | 21.492044 | -1.867686 | 0.678149 | 20.225474 |
|
|
| 58 | 21.565780 | -0.892450 | 0.839286 | 20.816759 |
|
|
| 59 | 21.565780 | -0.892450 | 0.839286 | 20.816759 |
|
|
| 60 | 21.690638 | -2.230175 | 0.475306 | 20.630623 |
|
|
| 61 | 21.690638 | -2.230175 | 0.475306 | 20.630623 |
|
|
| 62 | 21.997265 | -1.031854 | 0.790003 | 21.182097 |
|
|
| 63 | 22.684458 | -2.039368 | 0.489708 | 21.685762 |
|
|
| 64 | 22.684458 | -2.039368 | 0.489708 | 21.685762 |
|
|
| 65 | 23.879731 | -2.371631 | 0.640537 | 22.360615 |
|
|
| 66 | 23.879731 | -2.371631 | 0.640537 | 22.360615 |
|
|
| 67 | 25.575577 | -2.915373 | 0.305477 | 24.684999 |
|
|
| 68 | 25.575577 | -2.915373 | 0.305477 | 24.684999 |
|
|
| 69 | 30.009230 | -3.683844 | 0.140088 | 29.493168 |
|
|
| 70 | 32.476419 | -2.751849 | 0.186344 | 31.963629 |
|
|
| 71 | 33.220170 | -2.269144 | 0.351492 | 32.422584 |
|
|
| 72 | 33.220170 | -2.269144 | 0.351492 | 32.422584 |
|
|
| 73 | 33.268726 | -1.772575 | 0.120863 | 33.054486 |
|
|
| 74 | 36.196122 | -1.750149 | 0.274455 | 35.715785 |
|
|
| 75 | 36.196122 | -1.750149 | 0.274455 | 35.715785 |
|
|
| 76 | 37.524004 | -3.202238 | 0.245003 | 36.739446 |
|
|
| 77 | 38.308107 | -2.411270 | 0.225053 | 37.765442 |
|
|
| 78 | 40.532863 | -1.948334 | 0.264388 | 40.017747 |
|
|
| 79 | 40.532863 | -1.948334 | 0.264388 | 40.017747 |
|
|
| 80 | 41.556540 | -2.360617 | 0.303257 | 40.840666 |
|
|
| 81 | 42.546232 | -1.615598 | 0.225132 | 42.182509 |
|
|
| 82 | 43.039323 | -2.700962 | 0.143627 | 42.651392 |
|
|
| 83 | 43.039323 | -2.700962 | 0.143627 | 42.651392 |
|
|
| 84 | 43.707785 | -2.049344 | 0.219113 | 43.258747 |
|
|
| 85 | 43.707785 | -2.049344 | 0.219113 | 43.258747 |
|
|
| 86 | 45.533067 | -2.470232 | 0.202717 | 45.032309 |
|
|
| 87 | 45.533067 | -2.470232 | 0.202717 | 45.032309 |
|
|
| 88 | 46.791222 | -3.668810 | 0.164738 | 46.186830 |
|
|
| 89 | 49.862332 | -2.739431 | 0.258696 | 49.153651 |
|
|
| 90 | 49.862332 | -2.739431 | 0.258696 | 49.153651 |
|
|
| 91 | 50.242824 | -2.181712 | 0.146171 | 49.923921 |
|
|
| 92 | 50.242824 | -2.181712 | 0.146171 | 49.923921 |
|
|
| 93 | 50.301100 | -2.466127 | 0.159138 | 49.908647 |
|
|
| 94 | 51.446792 | -3.004697 | 0.191377 | 50.871761 |
|
|
| 95 | 54.773396 | -2.866461 | 0.180512 | 54.255966 |
|
|
| 96 | 54.773396 | -2.866461 | 0.180512 | 54.255966 |
|
|
| 97 | 55.925742 | -4.234706 | 0.089607 | 55.546284 |
|
|
| 98 | 55.925742 | -4.234706 | 0.089607 | 55.546284 |
|
|
| 99 | 61.787551 | -2.415324 | 0.126912 | 61.481018 |
|
|
| 100 | 62.351514 | -3.484388 | 0.126210 | 61.911750 |
|
|
| 101 | 65.546862 | -2.751433 | 0.121780 | 65.211791 |
|
|
| 102 | 65.546862 | -2.751433 | 0.121780 | 65.211791 |
|
|
| 103 | 66.705473 | -2.247194 | 0.154961 | 66.357246 |
|
|
| 104 | 69.220928 | -2.504060 | 0.140952 | 68.867975 |
|
|
| 105 | 69.220928 | -2.504060 | 0.140952 | 68.867975 |
|
|
| 106 | 79.506603 | -2.715212 | 0.068650 | 79.320203 |
|
|
| 107 | 79.670325 | -1.886925 | 0.049385 | 79.577138 |
|
|
| 108 | 80.158469 | -2.732194 | 0.093959 | 79.901756 |
|
|
| 109 | 84.816100 | -5.170972 | 0.056093 | 84.526043 |
|
|
| 110 | 84.816100 | -5.170972 | 0.056093 | 84.526043 |
|
|
| 111 | 94.593871 | -2.689707 | 0.039804 | 94.486810 |
|
|
| 112 | 110.118920 | -4.385101 | 0.042729 | 109.931548 |
|
|
| 113 | 110.957674 | 0.661067 | 0.066898 | 111.001898 |
|
|
| 114 | 119.327012 | -0.661143 | 0.049193 | 119.294488 |
|
|
| 115 | 146.348695 | -1.206484 | 0.202514 | 146.104365 |
|
|
| 116 | 173.933781 | -0.897942 | 0.223598 | 173.733003 |
|
|
| 117 | 190.416879 | -3.800829 | 0.090841 | 190.071610 |
|
|
| 118 | 331.230044 | -1.135156 | 0.570609 | 330.582313 |
|
|
-------------------------------------------------------------------------------
|
|
G0W0 HOMO energy (eV): -10.189598
|
|
G0W0 LUMO energy (eV): 0.822670
|
|
G0W0 HOMO-LUMO gap (eV): 11.012268
|
|
-------------------------------------------------------------------------------
|
|
|
|
|
|
-------------------------------------------------------------------------------
|
|
Tr@RPA@G0W0 correlation energy (singlet) = -0.6217705765
|
|
Tr@RPA@G0W0 correlation energy (triplet) = 0.0000000000
|
|
Tr@RPA@G0W0 correlation energy = -0.6217705765
|
|
Tr@RPA@G0W0 total energy = -153.1347436671
|
|
-------------------------------------------------------------------------------
|
|
|
|
|
|
-------------------------------------------------------------
|
|
| BSE calculation: singlet manifold |
|
|
-------------------------------------------------------------
|
|
| State | Excitation energy (au) | Excitation energy (eV) |
|
|
-------------------------------------------------------------
|
|
| 1 | 0.206656 | 5.623400 |
|
|
| 2 | 0.215833 | 5.873106 |
|
|
| 3 | 0.215833 | 5.873106 |
|
|
| 4 | 0.272850 | 7.424631 |
|
|
| 5 | 0.272850 | 7.424631 |
|
|
| 6 | 0.288561 | 7.852134 |
|
|
| 7 | 0.292792 | 7.967289 |
|
|
| 8 | 0.292792 | 7.967289 |
|
|
| 9 | 0.292871 | 7.969435 |
|
|
| 10 | 0.305705 | 8.318657 |
|
|
| 11 | 0.305705 | 8.318657 |
|
|
| 12 | 0.312384 | 8.500396 |
|
|
| 13 | 0.312384 | 8.500396 |
|
|
| 14 | 0.314772 | 8.565391 |
|
|
| 15 | 0.314772 | 8.565391 |
|
|
| 16 | 0.316478 | 8.611798 |
|
|
| 17 | 0.340846 | 9.274887 |
|
|
| 18 | 0.341009 | 9.279327 |
|
|
| 19 | 0.341009 | 9.279327 |
|
|
| 20 | 0.344938 | 9.386228 |
|
|
| 21 | 0.349059 | 9.498371 |
|
|
| 22 | 0.349520 | 9.510914 |
|
|
| 23 | 0.349520 | 9.510914 |
|
|
| 24 | 0.373393 | 10.160531 |
|
|
| 25 | 0.373393 | 10.160531 |
|
|
| 26 | 0.380454 | 10.352683 |
|
|
| 27 | 0.380902 | 10.364876 |
|
|
| 28 | 0.380902 | 10.364876 |
|
|
| 29 | 0.385035 | 10.477338 |
|
|
| 30 | 0.385035 | 10.477338 |
|
|
| 31 | 0.396918 | 10.800696 |
|
|
| 32 | 0.396918 | 10.800696 |
|
|
-------------------------------------------------------------
|
|
|
|
|
|
--------------------------------
|
|
Excitation n. 1: 5.623400 eV
|
|
--------------------------------
|
|
12 -> 17 = -0.425345
|
|
12 -> 22 = -0.216178
|
|
12 -> 27 = 0.132978
|
|
13 -> 16 = -0.425345
|
|
13 -> 23 = 0.216178
|
|
13 -> 26 = -0.132978
|
|
|
|
--------------------------------
|
|
Excitation n. 2: 5.873106 eV
|
|
--------------------------------
|
|
12 -> 16 = 0.432590
|
|
12 -> 23 = -0.205807
|
|
12 -> 26 = 0.124309
|
|
13 -> 17 = 0.432590
|
|
13 -> 22 = 0.205807
|
|
13 -> 27 = -0.124309
|
|
|
|
--------------------------------
|
|
Excitation n. 3: 5.873106 eV
|
|
--------------------------------
|
|
12 -> 17 = 0.432590
|
|
12 -> 22 = 0.205807
|
|
12 -> 27 = -0.124309
|
|
13 -> 16 = -0.432590
|
|
13 -> 23 = 0.205807
|
|
13 -> 26 = -0.124309
|
|
|
|
--------------------------------
|
|
Excitation n. 4: 7.424631 eV
|
|
--------------------------------
|
|
13 -> 15 = 0.615377
|
|
13 -> 18 = -0.275139
|
|
13 -> 25 = -0.178969
|
|
|
|
--------------------------------
|
|
Excitation n. 5: 7.424631 eV
|
|
--------------------------------
|
|
12 -> 15 = 0.615377
|
|
12 -> 18 = -0.275139
|
|
12 -> 25 = -0.178969
|
|
|
|
--------------------------------
|
|
Excitation n. 6: 7.852134 eV
|
|
--------------------------------
|
|
12 -> 16 = 0.490115
|
|
12 -> 23 = 0.087285
|
|
13 -> 17 = -0.490115
|
|
13 -> 22 = 0.087285
|
|
|
|
--------------------------------
|
|
Excitation n. 7: 7.967289 eV
|
|
--------------------------------
|
|
11 -> 15 = 0.106677
|
|
12 -> 14 = 0.646375
|
|
12 -> 21 = 0.188790
|
|
12 -> 24 = 0.165724
|
|
|
|
--------------------------------
|
|
Excitation n. 8: 7.967289 eV
|
|
--------------------------------
|
|
10 -> 15 = -0.106677
|
|
13 -> 14 = -0.646375
|
|
13 -> 21 = -0.188790
|
|
13 -> 24 = -0.165724
|
|
|
|
--------------------------------
|
|
Excitation n. 9: 7.969435 eV
|
|
--------------------------------
|
|
10 -> 16 = 0.389438
|
|
10 -> 23 = -0.186411
|
|
10 -> 26 = 0.124054
|
|
11 -> 17 = 0.389438
|
|
11 -> 22 = 0.186411
|
|
11 -> 27 = -0.124054
|
|
12 -> 20 = -0.147949
|
|
12 -> 34 = -0.154249
|
|
13 -> 19 = -0.147949
|
|
13 -> 35 = -0.154249
|
|
|
|
--------------------------------
|
|
Excitation n. 10: 8.318657 eV
|
|
--------------------------------
|
|
10 -> 16 = 0.107917
|
|
10 -> 17 = -0.375876
|
|
10 -> 22 = -0.164183
|
|
10 -> 27 = 0.104279
|
|
11 -> 16 = -0.375876
|
|
11 -> 17 = -0.107917
|
|
11 -> 23 = 0.164183
|
|
11 -> 26 = -0.104279
|
|
12 -> 19 = 0.182878
|
|
12 -> 35 = 0.131044
|
|
13 -> 20 = 0.182878
|
|
13 -> 34 = 0.131044
|
|
|
|
---------------------------------------------------------------------------------------------------
|
|
First-order dynamical correction to static Bethe-Salpeter excitation energies
|
|
---------------------------------------------------------------------------------------------------
|
|
BSE neutral excitation must be lower than the GW gap = 11.012268 eV
|
|
---------------------------------------------------------------------------------------------------
|
|
# Static (eV) Dynamic (eV) Correction (eV) Renorm. (eV)
|
|
---------------------------------------------------------------------------------------------------
|
|
1 5.623400 5.347702 -0.275697 1.024693
|
|
2 5.873106 5.625903 -0.247204 1.024056
|
|
3 5.873106 5.625903 -0.247204 1.024056
|
|
4 7.424631 7.387513 -0.037119 1.004813
|
|
5 7.424631 7.387513 -0.037119 1.004813
|
|
6 7.852134 7.798349 -0.053785 1.010989
|
|
7 7.967289 7.941126 -0.026163 1.003223
|
|
8 7.967289 7.941126 -0.026163 1.003223
|
|
9 7.969435 7.593537 -0.375898 1.035767
|
|
10 8.318657 8.000224 -0.318433 1.033611
|
|
---------------------------------------------------------------------------------------------------
|
|
|
|
|
|
-------------------------------------------------------------
|
|
| BSE calculation: triplet manifold |
|
|
-------------------------------------------------------------
|
|
| State | Excitation energy (au) | Excitation energy (eV) |
|
|
-------------------------------------------------------------
|
|
| 1 | 0.158169 | 4.303998 |
|
|
| 2 | 0.185348 | 5.043579 |
|
|
| 3 | 0.185348 | 5.043579 |
|
|
| 4 | 0.206656 | 5.623400 |
|
|
| 5 | 0.239927 | 6.528746 |
|
|
| 6 | 0.268270 | 7.299996 |
|
|
| 7 | 0.268270 | 7.299996 |
|
|
| 8 | 0.268363 | 7.302540 |
|
|
| 9 | 0.268363 | 7.302540 |
|
|
| 10 | 0.289477 | 7.877072 |
|
|
| 11 | 0.289477 | 7.877072 |
|
|
| 12 | 0.292871 | 7.969435 |
|
|
| 13 | 0.303304 | 8.253325 |
|
|
| 14 | 0.308311 | 8.389582 |
|
|
| 15 | 0.308311 | 8.389582 |
|
|
| 16 | 0.310110 | 8.438524 |
|
|
| 17 | 0.310110 | 8.438524 |
|
|
| 18 | 0.316478 | 8.611798 |
|
|
| 19 | 0.329904 | 8.977135 |
|
|
| 20 | 0.335584 | 9.131698 |
|
|
| 21 | 0.335584 | 9.131698 |
|
|
| 22 | 0.338094 | 9.200019 |
|
|
| 23 | 0.338094 | 9.200019 |
|
|
| 24 | 0.340846 | 9.274887 |
|
|
| 25 | 0.367201 | 9.992055 |
|
|
| 26 | 0.367201 | 9.992055 |
|
|
| 27 | 0.378217 | 10.291805 |
|
|
| 28 | 0.378217 | 10.291805 |
|
|
| 29 | 0.379479 | 10.326143 |
|
|
| 30 | 0.379479 | 10.326143 |
|
|
| 31 | 0.388101 | 10.560759 |
|
|
| 32 | 0.393586 | 10.710014 |
|
|
-------------------------------------------------------------
|
|
|
|
|
|
--------------------------------
|
|
Excitation n. 1: 4.303998 eV
|
|
--------------------------------
|
|
10 -> 34 = -0.096861
|
|
11 -> 35 = 0.096861
|
|
12 -> 16 = -0.402236
|
|
12 -> 23 = 0.235538
|
|
12 -> 26 = -0.155856
|
|
13 -> 17 = 0.402236
|
|
13 -> 22 = 0.235538
|
|
13 -> 27 = -0.155856
|
|
|
|
--------------------------------
|
|
Excitation n. 2: 5.043579 eV
|
|
--------------------------------
|
|
10 -> 34 = -0.071023
|
|
11 -> 35 = -0.071023
|
|
12 -> 16 = 0.389009
|
|
12 -> 17 = 0.141352
|
|
12 -> 22 = 0.076402
|
|
12 -> 23 = -0.213319
|
|
12 -> 26 = 0.135058
|
|
13 -> 16 = -0.141352
|
|
13 -> 17 = 0.389009
|
|
13 -> 22 = 0.213319
|
|
13 -> 23 = 0.076402
|
|
13 -> 27 = -0.135058
|
|
|
|
--------------------------------
|
|
Excitation n. 3: 5.043579 eV
|
|
--------------------------------
|
|
10 -> 35 = -0.071023
|
|
11 -> 34 = 0.071023
|
|
12 -> 16 = 0.141352
|
|
12 -> 17 = -0.389009
|
|
12 -> 22 = -0.213319
|
|
12 -> 23 = -0.076402
|
|
12 -> 27 = 0.135058
|
|
13 -> 16 = 0.389009
|
|
13 -> 17 = 0.141352
|
|
13 -> 22 = 0.076402
|
|
13 -> 23 = -0.213319
|
|
13 -> 26 = 0.135058
|
|
|
|
--------------------------------
|
|
Excitation n. 4: 5.623400 eV
|
|
--------------------------------
|
|
12 -> 17 = 0.425345
|
|
12 -> 22 = 0.216178
|
|
12 -> 27 = -0.132978
|
|
13 -> 16 = 0.425345
|
|
13 -> 23 = -0.216178
|
|
13 -> 26 = 0.132978
|
|
|
|
--------------------------------
|
|
Excitation n. 5: 6.528746 eV
|
|
--------------------------------
|
|
10 -> 17 = 0.365407
|
|
10 -> 22 = 0.199291
|
|
10 -> 27 = -0.147212
|
|
11 -> 16 = -0.365407
|
|
11 -> 23 = 0.199291
|
|
11 -> 26 = -0.147212
|
|
12 -> 19 = 0.100302
|
|
12 -> 35 = 0.196985
|
|
12 -> 46 = 0.078501
|
|
13 -> 20 = -0.100302
|
|
13 -> 34 = -0.196985
|
|
13 -> 45 = -0.078501
|
|
|
|
--------------------------------
|
|
Excitation n. 6: 7.299996 eV
|
|
--------------------------------
|
|
10 -> 17 = 0.375645
|
|
10 -> 22 = 0.192996
|
|
10 -> 27 = -0.135720
|
|
11 -> 16 = 0.375645
|
|
11 -> 23 = -0.192996
|
|
11 -> 26 = 0.135720
|
|
12 -> 19 = -0.119057
|
|
12 -> 35 = -0.175085
|
|
13 -> 20 = -0.119057
|
|
13 -> 34 = -0.175085
|
|
|
|
--------------------------------
|
|
Excitation n. 7: 7.299996 eV
|
|
--------------------------------
|
|
10 -> 16 = 0.375645
|
|
10 -> 23 = -0.192996
|
|
10 -> 26 = 0.135720
|
|
11 -> 17 = -0.375645
|
|
11 -> 22 = -0.192996
|
|
11 -> 27 = 0.135720
|
|
12 -> 20 = 0.119057
|
|
12 -> 34 = 0.175085
|
|
13 -> 19 = -0.119057
|
|
13 -> 35 = -0.175085
|
|
|
|
--------------------------------
|
|
Excitation n. 8: 7.302540 eV
|
|
--------------------------------
|
|
13 -> 15 = -0.594202
|
|
13 -> 18 = 0.297420
|
|
13 -> 25 = 0.193177
|
|
|
|
--------------------------------
|
|
Excitation n. 9: 7.302540 eV
|
|
--------------------------------
|
|
12 -> 15 = 0.594202
|
|
12 -> 18 = -0.297420
|
|
12 -> 25 = -0.193177
|
|
|
|
--------------------------------
|
|
Excitation n. 10: 7.877072 eV
|
|
--------------------------------
|
|
10 -> 15 = -0.122723
|
|
13 -> 14 = -0.628533
|
|
13 -> 21 = -0.212728
|
|
13 -> 24 = -0.175187
|
|
13 -> 33 = 0.079773
|
|
|
|
---------------------------------------------------------------------------------------------------
|
|
First-order dynamical correction to static Bethe-Salpeter excitation energies
|
|
---------------------------------------------------------------------------------------------------
|
|
BSE neutral excitation must be lower than the GW gap = 11.012268 eV
|
|
---------------------------------------------------------------------------------------------------
|
|
# Static (eV) Dynamic (eV) Correction (eV) Renorm. (eV)
|
|
---------------------------------------------------------------------------------------------------
|
|
1 4.303998 3.818152 -0.485846 1.030611
|
|
2 5.043579 4.684621 -0.358958 1.027163
|
|
3 5.043579 4.684621 -0.358958 1.027163
|
|
4 5.623400 5.347702 -0.275697 1.024693
|
|
5 6.528746 5.929636 -0.599110 1.041338
|
|
6 7.299996 6.821145 -0.478850 1.038619
|
|
7 7.299996 6.821145 -0.478850 1.038619
|
|
8 7.302540 7.250573 -0.051967 1.005776
|
|
9 7.302540 7.250573 -0.051967 1.005776
|
|
10 7.877072 7.836501 -0.040571 1.004335
|
|
---------------------------------------------------------------------------------------------------
|
|
|
|
|
|
-------------------------------------------------------------------------------
|
|
Tr@BSE@G0W0 correlation energy (singlet) = -0.5202364323
|
|
Tr@BSE@G0W0 correlation energy (triplet) = -0.1129604837
|
|
Tr@BSE@G0W0 correlation energy = -0.6331969160
|
|
Tr@BSE@G0W0 total energy = -153.1461700066
|
|
-------------------------------------------------------------------------------
|
|
|
|
Total CPU time for G0W0 = 2679.858 seconds
|
|
|
|
Total CPU time for QuAcK = 2769.508 seconds
|
|
|