5245 lines
369 KiB
Plaintext
5245 lines
369 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 8
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----------------------
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----------------------
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Number of spin-up electron 15
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Number of spin-down electron 15
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Total number of electron 30
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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: -1.1164507200 -0.6834878300 0.0000000000
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Atom n. 2
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Z = 6.0000000000
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Atom coordinates: 1.2064784700 0.8371456400 0.0000000000
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Atom n. 3
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Z = 6.0000000000
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Atom coordinates: 3.4683105900 -0.2887263600 0.0000000000
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Atom n. 4
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Z = 8.0000000000
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Atom coordinates: -3.2366641500 0.1918720300 0.0000000000
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Atom n. 5
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Z = 1.0000000000
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Atom coordinates: -0.8061385800 -2.7474733800 0.0000000000
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Atom n. 6
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Z = 1.0000000000
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Atom coordinates: 0.9869981300 2.8661351100 0.0000000000
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Atom n. 7
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Z = 1.0000000000
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Atom coordinates: 5.2093086400 0.7744356000 0.0000000000
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Atom n. 8
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Z = 1.0000000000
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Atom coordinates: 3.6095155900 -2.3300074900 0.0000000000
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------------------
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Nuclear repulsion energy = 103.1886512969
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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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11720.0000000000 0.0007100000
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1759.0000000000 0.0054700000
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400.8000000000 0.0278370000
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113.7000000000 0.1048000000
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37.0300000000 0.2830620000
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13.2700000000 0.4487190000
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5.0250000000 0.2709520000
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1.0130000000 0.0154580000
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s-type shell with K = 8
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Exponents Contraction
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11720.0000000000 -0.0001600000
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1759.0000000000 -0.0012630000
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400.8000000000 -0.0062670000
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113.7000000000 -0.0257160000
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37.0300000000 -0.0709240000
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13.2700000000 -0.1654110000
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5.0250000000 -0.1169550000
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1.0130000000 0.5573680000
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s-type shell with K = 1
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Exponents Contraction
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0.3023000000 1.0000000000
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s-type shell with K = 1
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Exponents Contraction
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0.0789600000 1.0000000000
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p-type shell with K = 3
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Exponents Contraction
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17.7000000000 0.0430180000
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3.8540000000 0.2289130000
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1.0460000000 0.5087280000
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p-type shell with K = 1
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Exponents Contraction
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0.2753000000 1.0000000000
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p-type shell with K = 1
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Exponents Contraction
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0.0685600000 1.0000000000
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d-type shell with K = 1
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Exponents Contraction
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1.1850000000 1.0000000000
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d-type shell with K = 1
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Exponents Contraction
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0.3320000000 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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Atom n. 7
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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. 8
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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 56
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------------------
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------------------
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Number of basis functions 136
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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 -0.590800 -0.361686 0.000000
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2 6 C 0.638441 0.442998 0.000000
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3 6 C 1.835351 -0.152787 0.000000
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4 8 O -1.712769 0.101534 0.000000
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5 1 H -0.426590 -1.453900 0.000000
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6 1 H 0.522297 1.516693 0.000000
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7 1 H 2.756648 0.409814 0.000000
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8 1 H 1.910074 -1.232987 0.000000
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-----------------------------------------------------------------------
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Nuclear repulsion :
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103.188643824
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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 -1.1165 -0.6835 0.0000 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 -1.1165 -0.6835 0.0000 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 -1.1165 -0.6835 0.0000 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 1.2065 0.8371 0.0000 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
|
|
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
|
|
7.49500000e+00 -1.49981000e-01
|
|
2.79700000e+00 -1.27262000e-01
|
|
5.21500000e-01 5.44529000e-01
|
|
|
|
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 1.2065 0.8371 0.0000 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
|
|
|
|
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 1.2065 0.8371 0.0000 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 3.4683 -0.2887 0.0000 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
|
|
|
|
|
|
-----------------------------------------------------------------------
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55-63 P 3.4683 -0.2887 0.0000 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
|
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|
|
|
|
-----------------------------------------------------------------------
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64-75 D 3.4683 -0.2887 0.0000 5.50000000e-01 1.00000000e+00
|
|
|
|
1.51000000e-01 1.00000000e+00
|
|
|
|
|
|
-----------------------------------------------------------------------
|
|
76-79 S -3.2367 0.1919 0.0000 1.17200000e+04 7.10000000e-04
|
|
1.75900000e+03 5.47000000e-03
|
|
4.00800000e+02 2.78370000e-02
|
|
1.13700000e+02 1.04800000e-01
|
|
3.70300000e+01 2.83062000e-01
|
|
1.32700000e+01 4.48719000e-01
|
|
5.02500000e+00 2.70952000e-01
|
|
1.01300000e+00 1.54580000e-02
|
|
|
|
1.17200000e+04 -1.60000000e-04
|
|
1.75900000e+03 -1.26300000e-03
|
|
4.00800000e+02 -6.26700000e-03
|
|
1.13700000e+02 -2.57160000e-02
|
|
3.70300000e+01 -7.09240000e-02
|
|
1.32700000e+01 -1.65411000e-01
|
|
5.02500000e+00 -1.16955000e-01
|
|
1.01300000e+00 5.57368000e-01
|
|
|
|
3.02300000e-01 1.00000000e+00
|
|
|
|
7.89600000e-02 1.00000000e+00
|
|
|
|
|
|
-----------------------------------------------------------------------
|
|
80-88 P -3.2367 0.1919 0.0000 1.77000000e+01 4.30180000e-02
|
|
3.85400000e+00 2.28913000e-01
|
|
1.04600000e+00 5.08728000e-01
|
|
|
|
2.75300000e-01 1.00000000e+00
|
|
|
|
6.85600000e-02 1.00000000e+00
|
|
|
|
|
|
-----------------------------------------------------------------------
|
|
89-100D -3.2367 0.1919 0.0000 1.18500000e+00 1.00000000e+00
|
|
|
|
3.32000000e-01 1.00000000e+00
|
|
|
|
|
|
-----------------------------------------------------------------------
|
|
101-103S -0.8061 -2.7475 0.0000 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 -0.8061 -2.7475 0.0000 7.27000000e-01 1.00000000e+00
|
|
|
|
1.41000000e-01 1.00000000e+00
|
|
|
|
|
|
-----------------------------------------------------------------------
|
|
110-112S 0.9870 2.8661 0.0000 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 0.9870 2.8661 0.0000 7.27000000e-01 1.00000000e+00
|
|
|
|
1.41000000e-01 1.00000000e+00
|
|
|
|
|
|
-----------------------------------------------------------------------
|
|
119-121S 5.2093 0.7744 0.0000 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
|
|
|
|
|
|
-----------------------------------------------------------------------
|
|
122-127P 5.2093 0.7744 0.0000 7.27000000e-01 1.00000000e+00
|
|
|
|
1.41000000e-01 1.00000000e+00
|
|
|
|
|
|
-----------------------------------------------------------------------
|
|
128-130S 3.6095 -2.3300 0.0000 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
|
|
|
|
|
|
-----------------------------------------------------------------------
|
|
131-136P 3.6095 -2.3300 0.0000 7.27000000e-01 1.00000000e+00
|
|
|
|
1.41000000e-01 1.00000000e+00
|
|
|
|
|
|
-----------------------------------------------------------------------
|
|
|
|
1574 significant shell pairs computed in 0.148372 seconds
|
|
1
|
|
2
|
|
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
|
|
118
|
|
119
|
|
120
|
|
121
|
|
124
|
|
127
|
|
128
|
|
129
|
|
130
|
|
133
|
|
Computed ERIs in 52.785866 seconds
|
|
Scaling integrals by 1.0000000000000000
|
|
|
|
Total CPU time for reading integrals = 30.648 seconds
|
|
|
|
|
|
************************************************
|
|
| Restricted Hartree-Fock calculation |
|
|
************************************************
|
|
|
|
|
|
----------------------------------------------------
|
|
| RHF calculation |
|
|
----------------------------------------------------
|
|
| # | HF energy | Conv | HL Gap |
|
|
----------------------------------------------------
|
|
| 1 | -146.9391408834 | 0.965728 | 0.042569 |
|
|
| 2 | -158.5658838317 | 1.819848 | 0.009258 |
|
|
| 3 | -212.8230729933 | 1.208459 | 0.055871 |
|
|
| 4 | -185.8976516780 | 0.424051 | 0.030392 |
|
|
| 5 | -189.7932841870 | 0.608932 | 0.045240 |
|
|
| 6 | -198.0812861863 | 0.497361 | 0.286742 |
|
|
| 7 | -190.2729791226 | 0.114674 | 0.428730 |
|
|
| 8 | -190.7352022374 | 0.041832 | 0.431562 |
|
|
| 9 | -190.8246722931 | 0.010553 | 0.432575 |
|
|
| 10 | -190.7833524573 | 0.002762 | 0.431953 |
|
|
| 11 | -190.7847615890 | 0.000662 | 0.431543 |
|
|
| 12 | -190.7925617296 | 0.000261 | 0.431900 |
|
|
| 13 | -190.7893959103 | 0.000111 | 0.431789 |
|
|
| 14 | -190.7904948344 | 0.000045 | 0.431791 |
|
|
| 15 | -190.7902233656 | 0.000026 | 0.431793 |
|
|
| 16 | -190.7902233908 | 0.000004 | 0.431792 |
|
|
| 17 | -190.7902395456 | 0.000002 | 0.431791 |
|
|
| 18 | -190.7902380231 | 0.000001 | 0.431792 |
|
|
| 19 | -190.7902360906 | 0.000000 | 0.431792 |
|
|
| 20 | -190.7902385110 | 0.000000 | 0.431792 |
|
|
| 21 | -190.7902371872 | 0.000000 | 0.431792 |
|
|
| 22 | -190.7902374484 | 0.000000 | 0.431792 |
|
|
----------------------------------------------------
|
|
|
|
-----------------------------------------
|
|
Summary
|
|
-----------------------------------------
|
|
One-electron energy = -462.9168544263
|
|
Kinetic energy = 190.4855427232
|
|
Potential energy = -653.4023971494
|
|
-----------------------------------------
|
|
Two-electron energy = 168.9379656810
|
|
Coulomb energy = 194.0942422140
|
|
Exchange energy = -25.1562765330
|
|
-----------------------------------------
|
|
Electronic energy = -293.9788887453
|
|
Nuclear repulsion = 103.1886512969
|
|
Hartree-Fock energy = -190.7902374484
|
|
-----------------------------------------
|
|
HF HOMO energy (eV) = -10.919675
|
|
HF LUMO energy (eV) = 0.829975
|
|
HF HOMO-LUMO gap (eV) = 11.749650
|
|
-----------------------------------------
|
|
|
|
---------------------------------------
|
|
MO coefficients
|
|
---------------------------------------
|
|
1 2 3 4 5
|
|
1 -0.00003633 -1.00219576 -0.00030402 -0.00494479 -0.01571375
|
|
2 -0.00023365 -0.01221477 -0.00004837 0.00042606 0.43622211
|
|
3 -0.00760039 0.00249729 0.00950871 0.00313181 0.02801234
|
|
4 -0.00889890 0.00473704 0.00860700 0.00657091 -0.10750128
|
|
5 0.00030912 0.00081349 -0.00002698 0.00040588 -0.24928120
|
|
6 -0.00009822 -0.00057677 0.00004572 0.00030501 0.11364551
|
|
7 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
8 -0.00264412 0.00103765 0.00384145 0.00121623 -0.01330155
|
|
9 -0.00286924 0.00089973 0.00279272 0.00146385 0.03727684
|
|
10 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
11 -0.00049756 0.00043149 0.00166829 0.00116019 -0.00521969
|
|
12 -0.00148897 0.00187016 0.00186537 0.00111623 -0.00973270
|
|
13 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
14 0.00063309 0.00089878 0.00018367 0.00004637 0.03272444
|
|
15 -0.00030053 0.00014841 -0.00002222 0.00001192 -0.02542410
|
|
16 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
17 -0.00000951 0.00142024 -0.00005049 -0.00009471 -0.01716054
|
|
18 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
19 0.00013115 0.00187165 -0.00001762 0.00001455 -0.01942796
|
|
20 0.00063185 -0.00162020 0.00062331 -0.00026472 -0.06234479
|
|
21 -0.00157133 -0.00038061 0.00143930 0.00071614 0.03039931
|
|
22 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
23 -0.00061944 -0.00335396 0.00137017 0.00030508 -0.04442443
|
|
24 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
25 0.00033306 -0.00267333 0.00036041 -0.00031950 -0.01634923
|
|
26 -0.00002061 -0.00496118 0.05505412 1.00055706 -0.00171226
|
|
27 -0.00006109 -0.00053694 0.00117873 0.01266546 0.07520263
|
|
28 -0.00055475 0.00686297 -0.00795862 -0.00374450 -0.00675832
|
|
29 0.00663767 0.00307808 -0.00415288 -0.01607987 0.05943533
|
|
30 -0.00003102 0.00036404 0.00049887 -0.00018017 -0.03776345
|
|
31 -0.00007260 0.00025250 -0.00027260 -0.00030776 -0.01606667
|
|
32 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
33 -0.00724161 0.00387766 0.00664110 0.00279027 -0.00469013
|
|
34 0.00101415 -0.00084111 -0.00034995 0.00026377 0.00010325
|
|
35 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
36 -0.00151518 0.00417476 0.00318328 -0.00034905 -0.01577157
|
|
37 -0.00215062 -0.00083287 0.00108459 0.00326226 -0.02260884
|
|
38 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
39 0.00022179 -0.00004633 0.00009154 -0.00132192 0.01105075
|
|
40 -0.00000553 -0.00004199 -0.00021595 -0.00010058 0.00486294
|
|
41 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
42 -0.00018935 0.00016999 -0.00024622 -0.00163536 -0.00469073
|
|
43 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
44 0.00002181 -0.00002969 -0.00005256 -0.00200666 -0.00122175
|
|
45 0.00042109 0.00176260 -0.00212677 0.00157215 0.01082230
|
|
46 0.00195163 -0.00114264 -0.00216254 -0.00112761 0.00011147
|
|
47 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
48 -0.00101287 0.00024897 -0.00075537 0.00336653 -0.00140767
|
|
49 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
50 -0.00011202 0.00047283 -0.00063103 0.00281544 0.00069953
|
|
51 -0.00008371 0.00003757 1.00050370 -0.05526946 -0.00078194
|
|
52 -0.00028577 0.00021599 0.01221606 -0.00010495 0.01445899
|
|
53 0.00618337 -0.00902007 -0.00262964 -0.00230057 0.02848180
|
|
54 -0.00160222 -0.00779396 -0.00542218 0.00874819 -0.00773997
|
|
55 0.00004136 -0.00006043 0.00011858 -0.00051112 -0.00741762
|
|
56 -0.00003031 -0.00001382 -0.00011020 0.00026186 0.00126120
|
|
57 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
58 -0.00371697 0.00309921 0.00259364 0.00099183 -0.01807191
|
|
59 0.00104369 -0.00191424 -0.00028126 0.00034857 -0.00157322
|
|
60 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
61 0.00043952 0.00139648 0.00120527 -0.00231862 0.00781178
|
|
62 0.00053072 -0.00168312 -0.00097129 0.00021354 0.01105209
|
|
63 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
64 0.00009603 -0.00011951 -0.00137049 0.00012144 0.00337709
|
|
65 0.00011824 -0.00005826 -0.00011032 -0.00012441 0.00156853
|
|
66 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
67 -0.00005920 0.00003765 -0.00153985 -0.00006326 -0.00273059
|
|
68 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
69 -0.00002581 0.00002791 -0.00195599 0.00018898 0.00004061
|
|
70 0.00074126 -0.00159073 0.00303757 -0.00090354 0.02130304
|
|
71 -0.00056517 0.00032395 0.00027683 -0.00007307 0.00736383
|
|
72 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
73 -0.00038344 -0.00070914 0.00401524 0.00018633 0.00188581
|
|
74 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
75 0.00002215 -0.00024670 0.00300526 -0.00060161 0.00265303
|
|
76 -1.00236297 0.00013755 0.00003066 0.00002226 -0.01634779
|
|
77 -0.00922924 -0.00077134 0.00009808 0.00004416 0.77529637
|
|
78 0.00847266 0.00046653 0.00018535 0.00003047 0.40896010
|
|
79 0.00420975 0.00201117 -0.00132648 -0.00039415 0.09256318
|
|
80 -0.00220394 -0.00090237 -0.00001447 -0.00005166 0.18320110
|
|
81 0.00086494 0.00036390 0.00002290 -0.00003180 -0.07331121
|
|
82 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
83 0.00124094 0.00064579 -0.00019300 -0.00015965 0.01786965
|
|
84 -0.00029645 -0.00028009 -0.00000611 0.00003491 -0.00329080
|
|
85 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
86 0.00050848 0.00099416 -0.00040345 0.00003667 0.01300248
|
|
87 -0.00001690 -0.00034780 -0.00006943 -0.00020180 -0.00332983
|
|
88 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
89 -0.00006492 -0.00051140 -0.00000528 -0.00000787 0.01549878
|
|
90 0.00009338 0.00025120 0.00002567 0.00000527 -0.01081710
|
|
91 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
92 0.00011648 -0.00005546 0.00000059 -0.00000097 -0.00433008
|
|
93 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
94 0.00052805 -0.00003382 -0.00000311 -0.00000934 -0.00798146
|
|
95 -0.00211837 0.00046659 0.00004113 0.00005435 -0.02293007
|
|
96 -0.00019067 -0.00038062 -0.00000624 0.00003839 0.01045457
|
|
97 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
98 -0.00268730 -0.00009592 0.00009233 0.00005244 -0.00608533
|
|
99 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
100 -0.00296347 -0.00038981 0.00015919 0.00009181 -0.00340891
|
|
101 0.00027402 -0.00093377 0.00003415 -0.00004188 0.07099770
|
|
102 0.00019734 0.00363147 -0.00183683 -0.00031662 0.10593290
|
|
103 -0.00029936 0.00096680 0.00129815 0.00053573 0.00219504
|
|
104 -0.00019074 0.00000376 -0.00002799 0.00001205 -0.00415729
|
|
105 0.00007199 -0.00013061 0.00001043 0.00001794 0.00858621
|
|
106 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
107 -0.00038202 -0.00042615 0.00044158 0.00017263 0.01355364
|
|
108 -0.00001441 0.00083067 -0.00059173 -0.00009252 0.02741724
|
|
109 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
110 0.00022309 -0.00003183 0.00014857 0.00105457 0.02317025
|
|
111 0.00011785 -0.00064255 0.00323132 -0.00288694 0.00533824
|
|
112 0.00136301 0.00060153 -0.00023771 -0.00121242 0.01309232
|
|
113 0.00003671 0.00000131 0.00007260 0.00004965 0.00023256
|
|
114 -0.00003509 0.00005600 -0.00005180 -0.00014885 -0.00319454
|
|
115 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
116 -0.00012124 0.00008889 0.00025136 0.00005907 0.00037015
|
|
117 0.00025459 0.00024540 -0.00099856 0.00069373 -0.00112247
|
|
118 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
119 -0.00008117 0.00019862 0.00094363 -0.00001143 -0.00038950
|
|
120 0.00078114 0.00212966 -0.00449910 0.00018021 -0.02732124
|
|
121 -0.00017183 -0.00023374 -0.00010181 0.00075305 -0.00663889
|
|
122 0.00006091 -0.00003846 -0.00012450 -0.00005346 -0.00029979
|
|
123 0.00004729 -0.00002970 -0.00003624 0.00001075 0.00064295
|
|
124 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
125 -0.00011163 -0.00037236 0.00099868 0.00006375 0.00352659
|
|
126 0.00000739 -0.00018742 0.00051849 -0.00028482 0.00394477
|
|
127 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
128 0.00008699 0.00000710 0.00096443 -0.00001681 0.00565476
|
|
129 0.00071550 0.00099817 -0.00414524 -0.00054700 0.00218727
|
|
130 0.00020175 -0.00132336 -0.00050776 0.00006402 0.00566770
|
|
131 0.00001743 -0.00005637 -0.00004164 -0.00005346 0.00057472
|
|
132 0.00001094 -0.00001656 0.00010972 0.00004884 0.00142977
|
|
133 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
134 -0.00003668 -0.00007036 0.00011129 0.00008082 0.00390225
|
|
135 0.00004407 0.00032326 -0.00096011 0.00003468 0.00228664
|
|
136 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
6 7 8 9 10
|
|
1 0.00581975 0.00959669 -0.00550349 -0.00007636 -0.00115069
|
|
2 -0.21150112 -0.48787725 0.35178791 0.19507154 0.03907988
|
|
3 0.08771321 -0.11848130 0.11415179 -0.00469279 -0.08489122
|
|
4 -0.10550395 0.08189008 -0.10504320 -0.01612307 0.06178019
|
|
5 -0.19485066 -0.23159336 -0.02753161 -0.24821135 -0.27229976
|
|
6 -0.02660087 -0.00531841 -0.31360049 0.27581875 -0.36145075
|
|
7 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
8 0.03566811 -0.07934531 0.01384413 0.00209500 -0.05734679
|
|
9 0.02955460 -0.05270788 0.04105168 -0.00229638 0.00573296
|
|
10 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
11 -0.01424267 0.01263549 -0.02020788 -0.01133576 0.00681409
|
|
12 -0.03732575 -0.00367549 -0.00999334 0.01728506 0.03418199
|
|
13 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
14 -0.00834985 0.00168562 -0.00473998 0.00058801 0.00421053
|
|
15 -0.01675428 -0.01440383 -0.00803508 -0.01544034 -0.00400533
|
|
16 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
17 -0.00105107 -0.00954661 -0.00211586 -0.00230186 -0.00450294
|
|
18 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
19 0.00388459 0.00801285 -0.00339981 -0.01012610 -0.00200522
|
|
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53 2.14962368 -0.76536179 -0.27458363 0.00000000 0.55198455
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57 0.00000000 0.00000000 0.00000000 0.40566441 0.00000000
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58 0.25043452 0.75185810 0.03919391 0.00000000 -0.38309568
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59 0.05382009 0.23785577 -0.22062323 0.00000000 0.59310800
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60 0.00000000 0.00000000 0.00000000 0.29214801 0.00000000
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62 -0.45258394 1.49750278 -0.99783235 0.00000000 4.40059019
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63 0.00000000 0.00000000 0.00000000 1.04563753 0.00000000
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64 -0.00816653 -0.00075833 -0.00493399 0.00000000 0.00214787
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74 0.00000000 0.00000000 0.00000000 -0.00273509 0.00000000
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75 0.04353403 0.00655587 0.01676120 0.00000000 0.00932850
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76 0.00086683 0.00352924 -0.00169915 0.00000000 -0.00222560
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81 0.01764255 -0.00408285 -0.02249569 0.00000000 -0.02027865
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83 -0.03871953 -0.01965994 0.03302536 0.00000000 0.03052426
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84 0.00593299 -0.00684440 -0.01673615 0.00000000 -0.01869389
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87 0.05968022 -0.21372113 -0.20668529 0.00000000 0.29377369
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90 0.00014297 0.00123237 0.00044700 0.00000000 -0.00188515
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91 0.00000000 0.00000000 0.00000000 -0.00322118 0.00000000
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92 0.00074706 -0.00160968 -0.00127430 0.00000000 0.00119788
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97 0.00000000 0.00000000 0.00000000 0.00451852 0.00000000
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99 0.00000000 0.00000000 0.00000000 -0.00117248 0.00000000
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100 0.00106790 0.01582221 -0.00222769 0.00000000 0.00119076
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104 0.00050944 0.00153324 -0.00155855 0.00000000 0.00092980
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105 0.00288041 -0.00549644 -0.00035233 0.00000000 0.00449907
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108 -0.20696936 0.21741824 0.25828067 0.00000000 -0.32363780
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21 22 23 24 25
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22 0.00088297 0.00000000 0.00000000 -0.01397552 -0.02598033
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23 0.00000000 -0.58343922 0.02547528 0.00000000 0.00000000
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27 0.00000000 -0.03904317 0.09299690 0.00000000 0.00000000
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28 0.00000000 1.55568468 1.85117551 0.00000000 0.00000000
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29 0.00000000 17.78115290 20.08507194 0.00000000 0.00000000
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30 0.00000000 0.03127963 0.01375327 0.00000000 0.00000000
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31 0.00000000 0.04456150 -0.05575856 0.00000000 0.00000000
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34 0.00000000 -0.07675817 0.17241997 0.00000000 0.00000000
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53 0.00000000 -2.09783842 -0.99964599 0.00000000 0.00000000
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58 0.00000000 0.41712047 0.40565996 0.00000000 0.00000000
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59 0.00000000 -0.66293731 -0.14208293 0.00000000 0.00000000
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60 -0.08985453 0.00000000 0.00000000 -0.18889785 -0.17820876
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61 0.00000000 1.87853978 6.42736715 0.00000000 0.00000000
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62 0.00000000 -0.39130811 -3.97600035 0.00000000 0.00000000
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63 1.11464794 0.00000000 0.00000000 -0.60546260 1.69425663
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64 0.00000000 0.00154194 0.00976287 0.00000000 0.00000000
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65 0.00000000 -0.00199538 0.00219930 0.00000000 0.00000000
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|
|
112 0.45346598 -0.80520180 2.35311133 -1.63965106 0.91452915
|
|
113 -0.06870403 -0.00069769 0.03670516 0.07689383 0.05119194
|
|
114 0.22658616 -0.00807912 -0.04804366 0.20590183 -0.15159822
|
|
115 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
116 0.13996642 0.27082513 0.11335705 -0.34115803 -0.04096807
|
|
117 -0.25138356 -1.09792333 -0.41466744 1.67387419 -1.66900712
|
|
118 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
119 0.28733530 -0.08692287 0.69121094 -0.04894916 0.01863872
|
|
120 -1.42144882 -2.28394099 10.78222818 3.16639172 -0.38839357
|
|
121 -0.31003142 0.12743686 -0.45406606 0.96367354 -0.57514788
|
|
122 -0.10450042 -0.02948520 -0.24525013 0.00865291 0.02148158
|
|
123 -0.08825395 -0.01063256 -0.10347574 -0.09233846 0.02532344
|
|
124 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
125 0.17435076 0.34571001 -2.39756826 -0.63369060 0.02625814
|
|
126 0.21780362 0.23195997 -1.18426898 -0.49763763 -0.02997647
|
|
127 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
128 -0.06870187 -0.01448372 0.58132282 -0.07697518 0.16944587
|
|
129 -0.77126521 -1.43873998 9.65672267 3.03646742 1.21601428
|
|
130 0.07085431 0.45385151 0.22754526 1.51086663 1.59771543
|
|
131 -0.03639050 0.02933676 -0.04824361 0.08568324 -0.02579951
|
|
132 0.01646767 0.07966364 0.26194313 0.06757044 0.00884415
|
|
133 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
134 -0.03663643 -0.12211705 -0.21748046 -0.06167466 -0.11290036
|
|
135 -0.26922146 -0.35904000 2.34092897 0.60637375 0.12062927
|
|
136 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
136
|
|
1 -0.05745447
|
|
2 -0.18139288
|
|
3 7.22626712
|
|
4 6.77703343
|
|
5 -0.06670121
|
|
6 0.02358990
|
|
7 0.00000000
|
|
8 10.49085152
|
|
9 0.71297837
|
|
10 0.00000000
|
|
11 0.02039458
|
|
12 1.14881517
|
|
13 0.00000000
|
|
14 -0.08190956
|
|
15 0.04423464
|
|
16 0.00000000
|
|
17 -0.06090240
|
|
18 0.00000000
|
|
19 -0.10932475
|
|
20 -0.85553398
|
|
21 3.87248673
|
|
22 0.00000000
|
|
23 2.09850067
|
|
24 0.00000000
|
|
25 1.03595141
|
|
26 0.07616360
|
|
27 0.23370187
|
|
28 -13.61520489
|
|
29 -7.99990871
|
|
30 -0.07472604
|
|
31 0.03232378
|
|
32 0.00000000
|
|
33 6.00966628
|
|
34 2.11643127
|
|
35 0.00000000
|
|
36 0.95146371
|
|
37 2.04937411
|
|
38 0.00000000
|
|
39 -0.08782639
|
|
40 0.00885099
|
|
41 0.00000000
|
|
42 0.11873797
|
|
43 0.00000000
|
|
44 0.04763779
|
|
45 -2.10956786
|
|
46 -1.75934918
|
|
47 0.00000000
|
|
48 -0.81866887
|
|
49 0.00000000
|
|
50 -0.62933795
|
|
51 0.05622689
|
|
52 0.17881931
|
|
53 2.50916326
|
|
54 3.71117318
|
|
55 0.00842551
|
|
56 0.03371619
|
|
57 0.00000000
|
|
58 -0.04267318
|
|
59 0.08286416
|
|
60 0.00000000
|
|
61 -0.94445346
|
|
62 -0.22858387
|
|
63 0.00000000
|
|
64 0.00326402
|
|
65 -0.05431197
|
|
66 0.00000000
|
|
67 -0.00290453
|
|
68 0.00000000
|
|
69 0.02024350
|
|
70 1.23561604
|
|
71 0.12857429
|
|
72 0.00000000
|
|
73 1.17442291
|
|
74 0.00000000
|
|
75 0.40145337
|
|
76 2.95790187
|
|
77 7.21175203
|
|
78 -8.27910877
|
|
79 -1.98290053
|
|
80 -0.24597500
|
|
81 0.09201204
|
|
82 0.00000000
|
|
83 1.81653981
|
|
84 -0.70604073
|
|
85 0.00000000
|
|
86 0.24244093
|
|
87 -0.08542734
|
|
88 0.00000000
|
|
89 2.34377444
|
|
90 0.00612475
|
|
91 0.00000000
|
|
92 2.32152567
|
|
93 0.00000000
|
|
94 2.22622473
|
|
95 5.06356024
|
|
96 -0.08006854
|
|
97 0.00000000
|
|
98 5.06727426
|
|
99 0.00000000
|
|
100 5.38054815
|
|
101 0.03367294
|
|
102 -3.92125428
|
|
103 0.22410105
|
|
104 0.10881951
|
|
105 0.04828185
|
|
106 0.00000000
|
|
107 0.78669501
|
|
108 -1.09127331
|
|
109 0.00000000
|
|
110 -0.14109606
|
|
111 2.61457035
|
|
112 -1.19329557
|
|
113 -0.02880927
|
|
114 0.02454543
|
|
115 0.00000000
|
|
116 0.21329923
|
|
117 -1.01925724
|
|
118 0.00000000
|
|
119 0.00372487
|
|
120 -2.12508427
|
|
121 0.23561968
|
|
122 -0.04148034
|
|
123 -0.03007259
|
|
124 0.00000000
|
|
125 0.35161589
|
|
126 0.20990920
|
|
127 0.00000000
|
|
128 -0.07450048
|
|
129 -1.79157572
|
|
130 0.04319533
|
|
131 0.01001813
|
|
132 0.04093073
|
|
133 0.00000000
|
|
134 -0.18100108
|
|
135 -0.40807507
|
|
136 0.00000000
|
|
|
|
---------------------------------------
|
|
MO energies
|
|
---------------------------------------
|
|
1
|
|
1 -20.56871332
|
|
2 -11.34474627
|
|
3 -11.28006272
|
|
4 -11.26494353
|
|
5 -1.39650382
|
|
6 -1.09354361
|
|
7 -0.89065415
|
|
8 -0.79102611
|
|
9 -0.67499401
|
|
10 -0.66937020
|
|
11 -0.60691660
|
|
12 -0.56194647
|
|
13 -0.54375133
|
|
14 -0.43199863
|
|
15 -0.40129067
|
|
16 0.03050101
|
|
17 0.04228259
|
|
18 0.05060259
|
|
19 0.06550014
|
|
20 0.06762434
|
|
21 0.09553112
|
|
22 0.10693208
|
|
23 0.12829101
|
|
24 0.12956434
|
|
25 0.14620897
|
|
26 0.15147186
|
|
27 0.15509043
|
|
28 0.15751724
|
|
29 0.16695336
|
|
30 0.18564358
|
|
31 0.20717842
|
|
32 0.23136681
|
|
33 0.23743591
|
|
34 0.28080072
|
|
35 0.28296964
|
|
36 0.29566164
|
|
37 0.30774338
|
|
38 0.34067955
|
|
39 0.34389337
|
|
40 0.35469685
|
|
41 0.36820818
|
|
42 0.39534101
|
|
43 0.39538929
|
|
44 0.42031044
|
|
45 0.43234396
|
|
46 0.44222401
|
|
47 0.47251827
|
|
48 0.49931775
|
|
49 0.50199386
|
|
50 0.53192301
|
|
51 0.54188756
|
|
52 0.55483590
|
|
53 0.57372597
|
|
54 0.58785704
|
|
55 0.59909762
|
|
56 0.60139044
|
|
57 0.60892117
|
|
58 0.64167186
|
|
59 0.65456722
|
|
60 0.65859854
|
|
61 0.67087707
|
|
62 0.69797486
|
|
63 0.73810569
|
|
64 0.75400780
|
|
65 0.78175133
|
|
66 0.80549383
|
|
67 0.81280502
|
|
68 0.81907564
|
|
69 0.84247080
|
|
70 0.84288712
|
|
71 0.86237055
|
|
72 0.89445115
|
|
73 0.89458061
|
|
74 0.91163013
|
|
75 0.95861301
|
|
76 0.96194028
|
|
77 1.06842414
|
|
78 1.09929440
|
|
79 1.10864983
|
|
80 1.25010087
|
|
81 1.25714945
|
|
82 1.29463595
|
|
83 1.29550713
|
|
84 1.34606602
|
|
85 1.37859999
|
|
86 1.41004624
|
|
87 1.45331687
|
|
88 1.46379017
|
|
89 1.54114344
|
|
90 1.55839361
|
|
91 1.56127215
|
|
92 1.59018609
|
|
93 1.61434964
|
|
94 1.66947497
|
|
95 1.69325845
|
|
96 1.71053633
|
|
97 1.76141223
|
|
98 1.76914511
|
|
99 1.84733064
|
|
100 1.85607125
|
|
101 1.89104632
|
|
102 1.93263234
|
|
103 1.99432438
|
|
104 2.02565835
|
|
105 2.04677693
|
|
106 2.06794228
|
|
107 2.13715049
|
|
108 2.15062382
|
|
109 2.18163598
|
|
110 2.18773772
|
|
111 2.20087430
|
|
112 2.25446774
|
|
113 2.32540582
|
|
114 2.38590128
|
|
115 2.40102827
|
|
116 2.45010254
|
|
117 2.47535945
|
|
118 2.60375516
|
|
119 2.63908389
|
|
120 2.73764146
|
|
121 2.76746029
|
|
122 2.83375552
|
|
123 2.94018676
|
|
124 3.19000719
|
|
125 3.29945309
|
|
126 3.60916758
|
|
127 3.73133513
|
|
128 3.77051283
|
|
129 3.81231821
|
|
130 3.98054258
|
|
131 4.08994031
|
|
132 4.91306455
|
|
133 5.33242264
|
|
134 5.55759528
|
|
135 5.66990162
|
|
136 10.49654204
|
|
|
|
Total CPU time for RHF = 8.729 seconds
|
|
|
|
|
|
AO to MO transformation... Please be patient
|
|
|
|
Total CPU time for AO to MO transformation = 155.017 seconds
|
|
|
|
|
|
************************************************
|
|
| One-shot G0W0 calculation |
|
|
************************************************
|
|
|
|
|
|
|
|
|
|
|
|
*** Quasiparticle energies obtained by linearization ***
|
|
|
|
|
|
-------------------------------------------------------------
|
|
| RPA@G0W0 calculation: singlet manifold |
|
|
-------------------------------------------------------------
|
|
| State | Excitation energy (au) | Excitation energy (eV) |
|
|
-------------------------------------------------------------
|
|
| 1 | 0.432994 | 11.782364 |
|
|
| 2 | 0.443898 | 12.079079 |
|
|
| 3 | 0.452293 | 12.307506 |
|
|
| 4 | 0.462894 | 12.595997 |
|
|
| 5 | 0.469036 | 12.763121 |
|
|
| 6 | 0.475094 | 12.927955 |
|
|
| 7 | 0.483214 | 13.148909 |
|
|
| 8 | 0.500003 | 13.605778 |
|
|
| 9 | 0.502205 | 13.665690 |
|
|
| 10 | 0.506127 | 13.772414 |
|
|
| 11 | 0.508967 | 13.849696 |
|
|
| 12 | 0.515218 | 14.019802 |
|
|
| 13 | 0.530307 | 14.430375 |
|
|
| 14 | 0.532075 | 14.478509 |
|
|
| 15 | 0.538848 | 14.662801 |
|
|
| 16 | 0.540825 | 14.716610 |
|
|
| 17 | 0.555117 | 15.105499 |
|
|
| 18 | 0.557965 | 15.182990 |
|
|
| 19 | 0.560996 | 15.265486 |
|
|
| 20 | 0.561773 | 15.286634 |
|
|
| 21 | 0.562453 | 15.305114 |
|
|
| 22 | 0.569984 | 15.510042 |
|
|
| 23 | 0.574213 | 15.625122 |
|
|
| 24 | 0.574595 | 15.635529 |
|
|
| 25 | 0.581758 | 15.830437 |
|
|
| 26 | 0.584082 | 15.893685 |
|
|
| 27 | 0.586197 | 15.951232 |
|
|
| 28 | 0.588420 | 16.011716 |
|
|
| 29 | 0.588473 | 16.013170 |
|
|
| 30 | 0.591776 | 16.103047 |
|
|
| 31 | 0.593796 | 16.158017 |
|
|
| 32 | 0.594931 | 16.188884 |
|
|
-------------------------------------------------------------
|
|
|
|
-------------------------------------------------------------------------------
|
|
One-shot G0W0 calculation
|
|
-------------------------------------------------------------------------------
|
|
| # | e_HF (eV) | Sigma_c (eV) | Z | e_QP (eV) |
|
|
-------------------------------------------------------------------------------
|
|
| 1 | -559.703198 | 17.356851 | 0.771992 | -546.303853 |
|
|
| 2 | -308.706270 | 10.632652 | 0.841474 | -299.759174 |
|
|
| 3 | -306.946141 | 11.146249 | 0.817959 | -297.828963 |
|
|
| 4 | -306.534727 | 11.170480 | 0.826583 | -297.301394 |
|
|
| 5 | -38.000805 | 5.732445 | 0.197050 | -36.871229 |
|
|
| 6 | -29.756837 | 3.632400 | 0.405326 | -28.284530 |
|
|
| 7 | -24.235934 | 2.381493 | 0.853095 | -22.204295 |
|
|
| 8 | -21.524917 | 1.659647 | 0.900503 | -20.030399 |
|
|
| 9 | -18.367523 | 1.713291 | 0.905246 | -16.816573 |
|
|
| 10 | -18.214491 | 1.443793 | 0.907300 | -16.904537 |
|
|
| 11 | -16.515042 | 1.299312 | 0.919383 | -15.320477 |
|
|
| 12 | -15.291342 | 0.815607 | 0.926814 | -14.535426 |
|
|
| 13 | -14.796227 | 0.769932 | 0.909516 | -14.095962 |
|
|
| 14 | -11.755282 | 1.435736 | 0.916885 | -10.438877 |
|
|
| 15 | -10.919675 | -0.075577 | 0.932765 | -10.990171 |
|
|
| 16 | 0.829975 | -0.151643 | 0.994148 | 0.679219 |
|
|
| 17 | 1.150568 | -0.127886 | 0.995286 | 1.023285 |
|
|
| 18 | 1.376967 | -0.108683 | 0.995942 | 1.268725 |
|
|
| 19 | 1.782350 | -0.955218 | 0.953690 | 0.871367 |
|
|
| 20 | 1.840152 | -0.074307 | 0.997187 | 1.766054 |
|
|
| 21 | 2.599534 | -0.352423 | 0.985696 | 2.252152 |
|
|
| 22 | 2.909770 | -0.196037 | 0.992922 | 2.715121 |
|
|
| 23 | 3.490976 | -0.202813 | 0.992697 | 3.289644 |
|
|
| 24 | 3.525625 | -0.344013 | 0.987542 | 3.185898 |
|
|
| 25 | 3.978549 | -0.530074 | 0.979159 | 3.459522 |
|
|
| 26 | 4.121759 | -0.263001 | 0.990042 | 3.861377 |
|
|
| 27 | 4.220226 | -0.229360 | 0.991761 | 3.992756 |
|
|
| 28 | 4.286262 | -0.294800 | 0.989393 | 3.994590 |
|
|
| 29 | 4.543032 | -0.333366 | 0.988118 | 4.213627 |
|
|
| 30 | 5.051619 | -0.289791 | 0.989150 | 4.764972 |
|
|
| 31 | 5.637612 | -0.379624 | 0.985976 | 5.263312 |
|
|
| 32 | 6.295812 | -1.193718 | 0.954727 | 5.156137 |
|
|
| 33 | 6.460960 | -0.297532 | 0.989038 | 6.166689 |
|
|
| 34 | 7.640977 | -0.478853 | 0.983601 | 7.169976 |
|
|
| 35 | 7.699996 | -0.561648 | 0.979265 | 7.149994 |
|
|
| 36 | 8.045363 | -0.622597 | 0.973362 | 7.439351 |
|
|
| 37 | 8.374124 | -0.757562 | 0.973599 | 7.636562 |
|
|
| 38 | 9.270363 | -0.795860 | 0.972744 | 8.496196 |
|
|
| 39 | 9.357815 | -0.514069 | 0.981163 | 8.853430 |
|
|
| 40 | 9.651793 | -0.721692 | 0.971946 | 8.950347 |
|
|
| 41 | 10.019455 | -0.767512 | 0.973008 | 9.272660 |
|
|
| 42 | 10.757777 | -0.681224 | 0.975153 | 10.093480 |
|
|
| 43 | 10.759090 | -0.749554 | 0.973541 | 10.029369 |
|
|
| 44 | 11.437230 | -0.771668 | 0.971719 | 10.687385 |
|
|
| 45 | 11.764678 | -0.765508 | 0.972161 | 11.020482 |
|
|
| 46 | 12.033528 | -0.983857 | 0.955823 | 11.093135 |
|
|
| 47 | 12.857877 | -0.764479 | 0.970173 | 12.116200 |
|
|
| 48 | 13.587128 | -0.770228 | 0.967517 | 12.841919 |
|
|
| 49 | 13.659949 | -1.222111 | 0.938283 | 12.513263 |
|
|
| 50 | 14.474362 | -0.844588 | 0.957636 | 13.665554 |
|
|
| 51 | 14.745511 | -1.082012 | 0.951859 | 13.715589 |
|
|
| 52 | 15.097854 | -1.217907 | 0.941430 | 13.951279 |
|
|
| 53 | 15.611879 | -0.736232 | 0.952530 | 14.910596 |
|
|
| 54 | 15.996405 | -0.972884 | 0.895670 | 15.125022 |
|
|
| 55 | 16.302277 | -1.131063 | 0.781182 | 15.418711 |
|
|
| 56 | 16.364668 | -0.842435 | 0.871069 | 15.630849 |
|
|
| 57 | 16.569589 | -1.092542 | 0.857924 | 15.632271 |
|
|
| 58 | 17.460781 | -1.610075 | 0.866356 | 16.065883 |
|
|
| 59 | 17.811681 | -1.228957 | 0.862164 | 16.752118 |
|
|
| 60 | 17.921379 | -1.121516 | 0.669474 | 17.170553 |
|
|
| 61 | 18.255495 | -1.268077 | 0.810010 | 17.228339 |
|
|
| 62 | 18.992863 | -1.268942 | 0.895417 | 17.856631 |
|
|
| 63 | 20.084879 | -1.242416 | 0.793327 | 19.099238 |
|
|
| 64 | 20.517597 | -1.178283 | 0.739566 | 19.646179 |
|
|
| 65 | 21.272537 | -1.614414 | 0.793937 | 19.990795 |
|
|
| 66 | 21.918603 | -1.389870 | 0.752233 | 20.873098 |
|
|
| 67 | 22.117551 | -2.144796 | 0.651064 | 20.721152 |
|
|
| 68 | 22.288183 | -1.639108 | 0.584762 | 21.329695 |
|
|
| 69 | 22.924798 | -1.382593 | 0.674656 | 21.992023 |
|
|
| 70 | 22.936127 | -1.638657 | 0.642811 | 21.882780 |
|
|
| 71 | 23.466298 | -1.437454 | 0.687989 | 22.477345 |
|
|
| 72 | 24.339256 | -1.183630 | 0.632413 | 23.590713 |
|
|
| 73 | 24.342778 | -1.124521 | 0.654271 | 23.607037 |
|
|
| 74 | 24.806719 | -1.557913 | 0.661101 | 23.776782 |
|
|
| 75 | 26.085189 | -2.358711 | 0.457276 | 25.006608 |
|
|
| 76 | 26.175728 | -1.675861 | 0.552438 | 25.249918 |
|
|
| 77 | 29.073302 | -2.878924 | 0.402704 | 27.913947 |
|
|
| 78 | 29.913324 | -2.572207 | 0.392577 | 28.903535 |
|
|
| 79 | 30.167898 | -1.463276 | 0.529713 | 29.392783 |
|
|
| 80 | 34.016977 | -2.039956 | 0.359637 | 33.283334 |
|
|
| 81 | 34.208779 | -2.327956 | 0.335690 | 33.427308 |
|
|
| 82 | 35.228838 | -1.610798 | 0.371460 | 34.630492 |
|
|
| 83 | 35.252545 | -2.540185 | 0.336544 | 34.397662 |
|
|
| 84 | 36.628322 | -2.237304 | 0.365163 | 35.811340 |
|
|
| 85 | 37.513616 | -2.045831 | 0.339083 | 36.819910 |
|
|
| 86 | 38.369312 | -2.225694 | 0.269353 | 37.769816 |
|
|
| 87 | 39.546766 | -2.424753 | 0.204225 | 39.051570 |
|
|
| 88 | 39.831759 | -2.197688 | 0.290026 | 39.194374 |
|
|
| 89 | 41.936649 | -1.938868 | 0.260216 | 41.432124 |
|
|
| 90 | 42.406050 | -2.501809 | 0.191273 | 41.927521 |
|
|
| 91 | 42.484379 | -2.032950 | 0.245366 | 41.985561 |
|
|
| 92 | 43.271167 | -1.805571 | 0.190440 | 42.927315 |
|
|
| 93 | 43.928691 | -2.065963 | 0.233866 | 43.445532 |
|
|
| 94 | 45.428728 | -2.466986 | 0.181960 | 44.979835 |
|
|
| 95 | 46.075909 | -2.625190 | 0.154396 | 45.670592 |
|
|
| 96 | 46.546064 | -2.205967 | 0.171792 | 46.167097 |
|
|
| 97 | 47.930468 | -2.088597 | 0.179599 | 47.555358 |
|
|
| 98 | 48.140891 | -2.207021 | 0.175559 | 47.753429 |
|
|
| 99 | 50.268427 | -3.308008 | 0.154233 | 49.758222 |
|
|
| 100 | 50.506271 | -2.506999 | 0.160852 | 50.103016 |
|
|
| 101 | 51.457992 | -2.480978 | 0.159052 | 51.063387 |
|
|
| 102 | 52.589605 | -2.548914 | 0.140064 | 52.232594 |
|
|
| 103 | 54.268331 | -2.599347 | 0.131783 | 53.925781 |
|
|
| 104 | 55.120971 | -2.519910 | 0.135703 | 54.779012 |
|
|
| 105 | 55.695637 | -2.661726 | 0.136543 | 55.332197 |
|
|
| 106 | 56.271576 | -3.148188 | 0.119569 | 55.895149 |
|
|
| 107 | 58.154827 | -2.091745 | 0.188197 | 57.761167 |
|
|
| 108 | 58.521455 | -2.537957 | 0.131667 | 58.187291 |
|
|
| 109 | 59.365339 | -3.021233 | 0.128187 | 58.978055 |
|
|
| 110 | 59.531376 | -2.283262 | 0.147154 | 59.195384 |
|
|
| 111 | 59.888840 | -2.693282 | 0.124220 | 59.554280 |
|
|
| 112 | 61.347192 | -3.315368 | 0.134007 | 60.902911 |
|
|
| 113 | 63.277515 | -2.981456 | 0.107478 | 62.957074 |
|
|
| 114 | 64.923681 | -2.790294 | 0.101418 | 64.640695 |
|
|
| 115 | 65.335307 | -2.598921 | 0.114285 | 65.038288 |
|
|
| 116 | 66.670686 | -3.114246 | 0.132232 | 66.258884 |
|
|
| 117 | 67.357961 | -3.299601 | 0.090777 | 67.058433 |
|
|
| 118 | 70.851787 | -3.098266 | 0.093536 | 70.561987 |
|
|
| 119 | 71.813130 | -3.519053 | 0.102409 | 71.452747 |
|
|
| 120 | 74.495018 | -2.999586 | 0.083057 | 74.245883 |
|
|
| 121 | 75.306430 | -3.727619 | 0.084605 | 74.991055 |
|
|
| 122 | 77.110415 | -3.179546 | 0.092364 | 76.816740 |
|
|
| 123 | 80.006557 | -3.520335 | 0.064210 | 79.780515 |
|
|
| 124 | 86.804517 | -2.800899 | 0.062297 | 86.630030 |
|
|
| 125 | 89.782692 | -2.579706 | 0.067601 | 89.608301 |
|
|
| 126 | 98.210452 | -3.381330 | 0.053847 | 98.028378 |
|
|
| 127 | 101.534801 | -3.311640 | 0.243821 | 100.727354 |
|
|
| 128 | 102.600880 | -3.128071 | 0.146147 | 102.143722 |
|
|
| 129 | 103.738462 | -3.357857 | 0.179729 | 103.134959 |
|
|
| 130 | 108.316081 | -3.041024 | 0.076156 | 108.084487 |
|
|
| 131 | 111.292945 | -3.201220 | 0.071965 | 111.062570 |
|
|
| 132 | 133.691296 | -1.972200 | 0.144649 | 133.406020 |
|
|
| 133 | 145.102611 | -0.692987 | 0.146879 | 145.000825 |
|
|
| 134 | 151.229870 | -1.006433 | 0.165523 | 151.063283 |
|
|
| 135 | 154.285882 | -1.029977 | 0.186058 | 154.094246 |
|
|
| 136 | 285.625457 | -3.665848 | 0.340515 | 284.377182 |
|
|
-------------------------------------------------------------------------------
|
|
G0W0 HOMO energy (eV): -10.990171
|
|
G0W0 LUMO energy (eV): 0.679219
|
|
G0W0 HOMO-LUMO gap (eV): 11.669390
|
|
-------------------------------------------------------------------------------
|
|
|
|
|
|
-------------------------------------------------------------------------------
|
|
Tr@RPA@G0W0 correlation energy (singlet) = -0.7430103308
|
|
Tr@RPA@G0W0 correlation energy (triplet) = 0.0000000000
|
|
Tr@RPA@G0W0 correlation energy = -0.7430103308
|
|
Tr@RPA@G0W0 total energy = -191.5332477792
|
|
-------------------------------------------------------------------------------
|
|
|
|
|
|
-------------------------------------------------------------
|
|
| BSE calculation: singlet manifold |
|
|
-------------------------------------------------------------
|
|
| State | Excitation energy (au) | Excitation energy (eV) |
|
|
-------------------------------------------------------------
|
|
| 1 | 0.169949 | 4.624559 |
|
|
| 2 | 0.252020 | 6.857814 |
|
|
| 3 | 0.278109 | 7.567720 |
|
|
| 4 | 0.288477 | 7.849847 |
|
|
| 5 | 0.291237 | 7.924975 |
|
|
| 6 | 0.297538 | 8.096417 |
|
|
| 7 | 0.306080 | 8.328869 |
|
|
| 8 | 0.308496 | 8.394594 |
|
|
| 9 | 0.321151 | 8.738967 |
|
|
| 10 | 0.325402 | 8.854650 |
|
|
| 11 | 0.326680 | 8.889412 |
|
|
| 12 | 0.328961 | 8.951476 |
|
|
| 13 | 0.337351 | 9.179778 |
|
|
| 14 | 0.342722 | 9.325947 |
|
|
| 15 | 0.347183 | 9.447321 |
|
|
| 16 | 0.349071 | 9.498697 |
|
|
| 17 | 0.354598 | 9.649111 |
|
|
| 18 | 0.356426 | 9.698837 |
|
|
| 19 | 0.359192 | 9.774105 |
|
|
| 20 | 0.360081 | 9.798297 |
|
|
| 21 | 0.360390 | 9.806713 |
|
|
| 22 | 0.374156 | 10.181297 |
|
|
| 23 | 0.379358 | 10.322851 |
|
|
| 24 | 0.384069 | 10.451047 |
|
|
| 25 | 0.389436 | 10.597086 |
|
|
| 26 | 0.389761 | 10.605948 |
|
|
| 27 | 0.396958 | 10.801789 |
|
|
| 28 | 0.398884 | 10.854186 |
|
|
| 29 | 0.402295 | 10.947000 |
|
|
| 30 | 0.405066 | 11.022417 |
|
|
| 31 | 0.406667 | 11.065974 |
|
|
| 32 | 0.406762 | 11.068553 |
|
|
-------------------------------------------------------------
|
|
|
|
|
|
--------------------------------
|
|
Excitation n. 1: 4.624559 eV
|
|
--------------------------------
|
|
14 -> 19 = 0.631112
|
|
14 -> 21 = -0.179563
|
|
14 -> 25 = -0.216059
|
|
14 -> 32 = -0.093693
|
|
14 -> 36 = -0.086854
|
|
|
|
--------------------------------
|
|
Excitation n. 2: 6.857814 eV
|
|
--------------------------------
|
|
15 -> 19 = -0.685054
|
|
15 -> 25 = 0.107407
|
|
15 <- 19 = 0.070896
|
|
|
|
--------------------------------
|
|
Excitation n. 3: 7.567720 eV
|
|
--------------------------------
|
|
14 -> 16 = 0.456004
|
|
14 -> 17 = -0.323978
|
|
14 -> 18 = -0.316198
|
|
14 -> 20 = 0.119069
|
|
14 -> 29 = -0.208814
|
|
15 -> 19 = 0.101803
|
|
|
|
--------------------------------
|
|
Excitation n. 4: 7.849847 eV
|
|
--------------------------------
|
|
12 -> 19 = -0.157373
|
|
14 -> 19 = -0.239233
|
|
14 -> 21 = -0.464500
|
|
14 -> 24 = 0.214591
|
|
14 -> 25 = -0.091502
|
|
14 -> 32 = -0.329973
|
|
14 -> 36 = -0.085591
|
|
15 -> 16 = 0.131004
|
|
|
|
--------------------------------
|
|
Excitation n. 5: 7.924975 eV
|
|
--------------------------------
|
|
14 -> 21 = -0.091099
|
|
15 -> 16 = -0.646546
|
|
15 -> 22 = -0.093505
|
|
15 -> 26 = 0.136177
|
|
15 -> 27 = -0.089735
|
|
15 -> 29 = 0.113679
|
|
|
|
--------------------------------
|
|
Excitation n. 6: 8.096417 eV
|
|
--------------------------------
|
|
14 -> 16 = 0.268310
|
|
14 -> 17 = 0.529118
|
|
14 -> 18 = -0.223614
|
|
14 -> 20 = -0.175390
|
|
14 -> 23 = 0.124568
|
|
14 -> 26 = -0.088034
|
|
14 -> 27 = 0.096630
|
|
14 -> 28 = -0.150881
|
|
|
|
--------------------------------
|
|
Excitation n. 7: 8.328869 eV
|
|
--------------------------------
|
|
14 -> 16 = 0.401325
|
|
14 -> 18 = 0.437394
|
|
14 -> 20 = -0.122054
|
|
14 -> 22 = 0.291688
|
|
14 -> 26 = -0.112162
|
|
14 -> 28 = 0.074938
|
|
14 -> 29 = 0.078444
|
|
|
|
--------------------------------
|
|
Excitation n. 8: 8.394594 eV
|
|
--------------------------------
|
|
15 -> 17 = -0.641900
|
|
15 -> 18 = 0.119439
|
|
15 -> 27 = -0.117099
|
|
15 -> 28 = 0.182421
|
|
15 -> 30 = 0.078989
|
|
|
|
--------------------------------
|
|
Excitation n. 9: 8.738967 eV
|
|
--------------------------------
|
|
12 -> 19 = -0.341294
|
|
12 -> 25 = 0.090831
|
|
14 -> 21 = 0.428821
|
|
14 -> 24 = 0.213878
|
|
14 -> 25 = -0.317114
|
|
14 -> 32 = -0.167213
|
|
|
|
--------------------------------
|
|
Excitation n. 10: 8.854650 eV
|
|
--------------------------------
|
|
12 -> 19 = 0.077911
|
|
15 -> 16 = 0.071034
|
|
15 -> 17 = 0.127894
|
|
15 -> 18 = 0.630077
|
|
15 -> 23 = -0.166059
|
|
15 -> 26 = -0.075600
|
|
15 -> 29 = 0.148730
|
|
15 -> 31 = -0.085946
|
|
|
|
---------------------------------------------------------------------------------------------------
|
|
First-order dynamical correction to static Bethe-Salpeter excitation energies
|
|
---------------------------------------------------------------------------------------------------
|
|
BSE neutral excitation must be lower than the GW gap = 11.669390 eV
|
|
---------------------------------------------------------------------------------------------------
|
|
# Static (eV) Dynamic (eV) Correction (eV) Renorm. (eV)
|
|
---------------------------------------------------------------------------------------------------
|
|
1 4.624559 4.275254 -0.349305 1.030400
|
|
2 6.857814 6.699787 -0.158026 1.023002
|
|
3 7.567720 7.529479 -0.038241 1.004384
|
|
4 7.849847 7.706501 -0.143346 1.012393
|
|
5 7.924975 7.888651 -0.036324 1.004766
|
|
6 8.096417 8.074993 -0.021424 1.002088
|
|
7 8.328869 8.308261 -0.020608 1.000149
|
|
8 8.394594 8.362184 -0.032409 1.003944
|
|
9 8.738967 8.624186 -0.114781 1.011868
|
|
10 8.854650 8.830873 -0.023776 1.002858
|
|
---------------------------------------------------------------------------------------------------
|
|
|
|
|
|
-------------------------------------------------------------
|
|
| BSE calculation: triplet manifold |
|
|
-------------------------------------------------------------
|
|
| State | Excitation energy (au) | Excitation energy (eV) |
|
|
-------------------------------------------------------------
|
|
| 1 | 0.145814 | 3.967814 |
|
|
| 2 | 0.148198 | 4.032674 |
|
|
| 3 | 0.236353 | 6.431501 |
|
|
| 4 | 0.270715 | 7.366536 |
|
|
| 5 | 0.275305 | 7.491427 |
|
|
| 6 | 0.285098 | 7.757923 |
|
|
| 7 | 0.292300 | 7.953881 |
|
|
| 8 | 0.302624 | 8.234814 |
|
|
| 9 | 0.306002 | 8.326737 |
|
|
| 10 | 0.308089 | 8.383532 |
|
|
| 11 | 0.308419 | 8.392519 |
|
|
| 12 | 0.319765 | 8.701258 |
|
|
| 13 | 0.322353 | 8.771662 |
|
|
| 14 | 0.325887 | 8.867842 |
|
|
| 15 | 0.333666 | 9.079512 |
|
|
| 16 | 0.334970 | 9.114993 |
|
|
| 17 | 0.335749 | 9.136194 |
|
|
| 18 | 0.353394 | 9.616339 |
|
|
| 19 | 0.356040 | 9.688331 |
|
|
| 20 | 0.356855 | 9.710529 |
|
|
| 21 | 0.359450 | 9.781125 |
|
|
| 22 | 0.361534 | 9.837828 |
|
|
| 23 | 0.363468 | 9.890458 |
|
|
| 24 | 0.371402 | 10.106370 |
|
|
| 25 | 0.371753 | 10.115918 |
|
|
| 26 | 0.377935 | 10.284126 |
|
|
| 27 | 0.383264 | 10.429154 |
|
|
| 28 | 0.390320 | 10.621148 |
|
|
| 29 | 0.390909 | 10.637172 |
|
|
| 30 | 0.393692 | 10.712903 |
|
|
| 31 | 0.397182 | 10.807886 |
|
|
| 32 | 0.398155 | 10.834340 |
|
|
-------------------------------------------------------------
|
|
|
|
|
|
--------------------------------
|
|
Excitation n. 1: 3.967814 eV
|
|
--------------------------------
|
|
13 -> 32 = 0.079443
|
|
15 -> 19 = 0.660020
|
|
15 -> 25 = -0.169582
|
|
15 -> 32 = 0.157154
|
|
15 <- 19 = 0.094499
|
|
|
|
--------------------------------
|
|
Excitation n. 2: 4.032674 eV
|
|
--------------------------------
|
|
14 -> 19 = 0.616838
|
|
14 -> 21 = -0.190287
|
|
14 -> 25 = -0.225425
|
|
14 -> 32 = -0.110541
|
|
14 -> 36 = -0.105705
|
|
|
|
--------------------------------
|
|
Excitation n. 3: 6.431501 eV
|
|
--------------------------------
|
|
13 -> 19 = -0.536442
|
|
13 -> 21 = 0.170295
|
|
13 -> 25 = 0.219180
|
|
13 -> 32 = 0.117456
|
|
13 -> 36 = 0.113880
|
|
15 -> 21 = -0.162904
|
|
15 -> 24 = 0.095869
|
|
15 -> 25 = -0.074656
|
|
15 -> 32 = -0.223275
|
|
15 -> 36 = -0.089906
|
|
|
|
--------------------------------
|
|
Excitation n. 4: 7.366536 eV
|
|
--------------------------------
|
|
14 -> 16 = 0.413271
|
|
14 -> 17 = -0.367472
|
|
14 -> 18 = -0.292136
|
|
14 -> 20 = 0.134067
|
|
14 -> 28 = 0.091918
|
|
14 -> 29 = -0.249577
|
|
|
|
--------------------------------
|
|
Excitation n. 5: 7.491427 eV
|
|
--------------------------------
|
|
11 -> 19 = 0.123050
|
|
12 -> 19 = -0.261632
|
|
14 -> 19 = -0.249645
|
|
14 -> 21 = -0.393648
|
|
14 -> 24 = 0.204693
|
|
14 -> 25 = -0.082439
|
|
14 -> 32 = -0.346941
|
|
14 -> 36 = -0.096666
|
|
|
|
--------------------------------
|
|
Excitation n. 6: 7.757923 eV
|
|
--------------------------------
|
|
15 -> 16 = 0.638082
|
|
15 -> 18 = -0.082039
|
|
15 -> 22 = 0.103380
|
|
15 -> 26 = -0.169026
|
|
15 -> 27 = 0.101574
|
|
15 -> 29 = -0.130855
|
|
|
|
--------------------------------
|
|
Excitation n. 7: 7.953881 eV
|
|
--------------------------------
|
|
14 -> 16 = -0.267721
|
|
14 -> 17 = -0.452823
|
|
14 -> 18 = 0.302563
|
|
14 -> 20 = 0.150689
|
|
14 -> 22 = 0.114598
|
|
14 -> 23 = -0.153628
|
|
14 -> 26 = 0.083297
|
|
14 -> 27 = -0.116760
|
|
14 -> 28 = 0.171279
|
|
|
|
--------------------------------
|
|
Excitation n. 8: 8.234814 eV
|
|
--------------------------------
|
|
14 -> 16 = -0.426219
|
|
14 -> 18 = -0.365377
|
|
14 -> 20 = 0.143461
|
|
14 -> 22 = -0.324650
|
|
14 -> 26 = 0.125540
|
|
14 -> 33 = 0.073092
|
|
14 -> 34 = -0.075272
|
|
|
|
--------------------------------
|
|
Excitation n. 9: 8.326737 eV
|
|
--------------------------------
|
|
12 -> 19 = -0.180489
|
|
14 -> 21 = 0.090332
|
|
15 -> 17 = -0.601672
|
|
15 -> 18 = 0.121544
|
|
15 -> 27 = -0.115883
|
|
15 -> 28 = 0.186309
|
|
15 -> 30 = 0.081841
|
|
|
|
--------------------------------
|
|
Excitation n. 10: 8.383532 eV
|
|
--------------------------------
|
|
13 -> 19 = 0.207395
|
|
13 -> 21 = -0.102395
|
|
13 -> 25 = -0.103937
|
|
15 -> 21 = -0.585209
|
|
15 -> 25 = -0.139042
|
|
15 -> 32 = -0.238477
|
|
|
|
---------------------------------------------------------------------------------------------------
|
|
First-order dynamical correction to static Bethe-Salpeter excitation energies
|
|
---------------------------------------------------------------------------------------------------
|
|
BSE neutral excitation must be lower than the GW gap = 11.669390 eV
|
|
---------------------------------------------------------------------------------------------------
|
|
# Static (eV) Dynamic (eV) Correction (eV) Renorm. (eV)
|
|
---------------------------------------------------------------------------------------------------
|
|
1 3.967814 3.541266 -0.426549 1.030974
|
|
2 4.032674 3.611447 -0.421228 1.031834
|
|
3 6.431501 5.821412 -0.610090 1.040518
|
|
4 7.366536 7.305118 -0.061418 1.005262
|
|
5 7.491427 7.269771 -0.221656 1.017114
|
|
6 7.757923 7.711498 -0.046424 1.005434
|
|
7 7.953881 7.901598 -0.052283 1.004814
|
|
8 8.234814 8.198135 -0.036679 1.000991
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|
9 8.326737 8.266834 -0.059903 1.005794
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|
10 8.383532 8.278461 -0.105071 1.009597
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|
---------------------------------------------------------------------------------------------------
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-------------------------------------------------------------------------------
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Tr@BSE@G0W0 correlation energy (singlet) = -0.5997472847
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Tr@BSE@G0W0 correlation energy (triplet) = -0.1356132521
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|
Tr@BSE@G0W0 correlation energy = -0.7353605369
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|
Tr@BSE@G0W0 total energy = -191.5255979853
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|
-------------------------------------------------------------------------------
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Total CPU time for G0W0 = 7339.950 seconds
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Total CPU time for QuAcK = 7537.138 seconds
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