4085 lines
286 KiB
Plaintext
4085 lines
286 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
|
|
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
|
|
5.21500000e-01 5.44529000e-01
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|
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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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-----------------------------------------------------------------------
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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
|
|
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 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
|
|
|
|
|
|
-----------------------------------------------------------------------
|
|
64-75 D 0.0000 0.0000 3.5845 5.50000000e-01 1.00000000e+00
|
|
|
|
1.51000000e-01 1.00000000e+00
|
|
|
|
|
|
-----------------------------------------------------------------------
|
|
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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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 0.109263 seconds
|
|
1
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|
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
|
|
Computed ERIs in 28.246431 seconds
|
|
Scaling integrals by 1.0000000000000000
|
|
|
|
Total CPU time for reading integrals = 9.903 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 | -114.1508046301 | 0.652762 | 0.007729 |
|
|
| 2 | -148.3238952958 | 1.237243 | 0.008382 |
|
|
| 3 | -138.4882154997 | 1.051508 | 0.025504 |
|
|
| 4 | -143.6912130002 | 1.002164 | 0.025425 |
|
|
| 5 | -142.2550947118 | 1.043884 | 0.025436 |
|
|
| 6 | -178.9387382702 | 1.042398 | 0.024540 |
|
|
| 7 | -139.7320285152 | 1.059584 | 0.306794 |
|
|
| 8 | -152.0336439207 | 0.199185 | 0.403289 |
|
|
| 9 | -152.2998684167 | 0.076014 | 0.417272 |
|
|
| 10 | -152.2190555538 | 0.043749 | 0.401924 |
|
|
| 11 | -152.4911791979 | 0.006028 | 0.401597 |
|
|
| 12 | -152.5202162580 | 0.001047 | 0.403989 |
|
|
| 13 | -152.5120926571 | 0.000509 | 0.404066 |
|
|
| 14 | -152.5128792547 | 0.000127 | 0.404031 |
|
|
| 15 | -152.5130719097 | 0.000046 | 0.404058 |
|
|
| 16 | -152.5129852889 | 0.000004 | 0.404062 |
|
|
| 17 | -152.5129740963 | 0.000003 | 0.404063 |
|
|
| 18 | -152.5129731304 | 0.000001 | 0.404063 |
|
|
| 19 | -152.5129730888 | 0.000000 | 0.404063 |
|
|
----------------------------------------------------
|
|
|
|
-----------------------------------------
|
|
Summary
|
|
-----------------------------------------
|
|
One-electron energy = -356.6361313607
|
|
Kinetic energy = 152.1845370925
|
|
Potential energy = -508.8206684532
|
|
-----------------------------------------
|
|
Two-electron energy = 127.0782145754
|
|
Coulomb energy = 148.3599946271
|
|
Exchange energy = -21.2817800518
|
|
-----------------------------------------
|
|
Electronic energy = -229.5579167853
|
|
Nuclear repulsion = 77.0449436965
|
|
Hartree-Fock energy = -152.5129730888
|
|
-----------------------------------------
|
|
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 -0.69576801 0.69312267 0.13166697 -0.15101734 0.02516601
|
|
2 -0.00775288 0.01068485 0.00216494 -0.00316672 -0.54982597
|
|
3 0.19090252 -1.08060928 -0.22812065 0.81304806 3.56611627
|
|
4 0.01568636 0.01109913 -0.00011319 -0.00877550 0.12406201
|
|
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 -0.00033744 0.00024329 -0.00978806
|
|
8 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
9 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
10 0.11574269 0.18522682 -0.14023092 -0.17633650 2.35078759
|
|
11 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
12 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
13 0.00689654 0.00657401 -0.00067388 0.00901511 0.09453014
|
|
14 0.00150636 -0.00151258 -0.00025197 0.00017088 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 -0.00025197 0.00017088 0.01164292
|
|
18 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
19 0.00077350 0.00133942 -0.00009699 0.00077180 -0.03859113
|
|
20 0.00263713 -0.02467339 -0.00472643 0.01899126 0.09075382
|
|
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
22 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
23 0.00263713 -0.02467339 -0.00472643 0.01899126 0.09075382
|
|
24 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
25 0.07990427 -0.29883823 -0.09930428 0.22725217 1.70360006
|
|
26 -0.69576760 -0.69312317 0.13158927 0.15108468 0.02516597
|
|
27 -0.00775289 -0.01068485 0.00216330 0.00316783 -0.54982631
|
|
28 0.19091297 1.08060696 -0.22769378 -0.81316686 3.56625720
|
|
29 0.01568619 -0.01109910 -0.00011795 0.00877545 0.12405908
|
|
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 0.00033732 0.00024346 0.00978814
|
|
33 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
34 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
35 -0.11573999 0.18522822 0.14032319 -0.17626341 -2.35075383
|
|
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 0.00066928 0.00901547 -0.09452969
|
|
39 0.00150635 0.00151259 -0.00025188 -0.00017101 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 0.00150635 0.00151259 -0.00025188 -0.00017101 0.01164292
|
|
43 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
44 0.00077350 -0.00133942 -0.00009660 -0.00077185 -0.03859109
|
|
45 0.00263739 0.02467334 -0.00471645 -0.01899372 0.09075731
|
|
46 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
47 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
48 0.00263739 0.02467334 -0.00471645 -0.01899372 0.09075731
|
|
49 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
50 0.07990724 0.29883730 -0.09918497 -0.22730383 1.70363997
|
|
51 -0.13064101 0.14940216 -0.69653241 0.69225505 0.02259525
|
|
52 -0.00113309 0.00013791 -0.00850028 0.00821630 -0.33802984
|
|
53 -0.24559993 0.45718427 0.30228148 -0.31552437 -5.16360728
|
|
54 -0.01299833 -0.01840102 0.00172789 -0.01375701 -0.11562508
|
|
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 -0.00033137 0.00050489 0.14835123
|
|
58 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
59 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
60 0.10796203 -0.17342665 -0.12889054 0.11353033 2.13519115
|
|
61 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
62 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
63 0.00208323 0.00475164 0.00062577 0.00269200 -0.00021360
|
|
64 0.00048033 -0.00031538 0.00151620 -0.00138879 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 0.00151620 -0.00138879 0.00444621
|
|
68 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
69 -0.00104265 0.00022253 0.00012861 -0.00035996 -0.01439042
|
|
70 -0.00537163 0.01220159 0.00570412 -0.00607655 -0.12524301
|
|
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 0.00570412 -0.00607655 -0.12524301
|
|
74 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
75 -0.03092002 0.04690175 0.03665348 -0.02777272 -0.61149376
|
|
76 -0.13064079 -0.14940196 -0.69617760 -0.69261196 0.02259525
|
|
77 -0.00113309 -0.00013792 -0.00849607 -0.00822066 -0.33803008
|
|
78 -0.24560363 -0.45718132 0.30211557 0.31568178 -5.16365958
|
|
79 -0.01299823 0.01840100 0.00172101 0.01375789 -0.11562283
|
|
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 0.00033111 0.00050506 -0.14835133
|
|
83 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
84 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
85 -0.10796328 -0.17342534 0.12883079 0.11359749 -2.13520920
|
|
86 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
87 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
88 -0.00208320 0.00475163 -0.00062710 0.00269167 0.00021423
|
|
89 0.00048033 0.00031538 0.00151549 0.00138957 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 0.00151549 0.00138957 0.00444622
|
|
93 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
94 -0.00104265 -0.00022253 0.00012843 0.00036002 -0.01439043
|
|
95 -0.00537173 -0.01220152 0.00570090 0.00607954 -0.12524446
|
|
96 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
97 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
98 -0.00537173 -0.01220152 0.00570090 0.00607954 -0.12524446
|
|
99 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
100 -0.03092033 -0.04690135 0.03663883 0.02779184 -0.61149835
|
|
101 0.00113323 -0.00028439 0.00051363 -0.00012389 -0.07859425
|
|
102 -0.00004529 -0.00420326 -0.00204985 0.00317928 0.07149913
|
|
103 -0.00109915 -0.00207823 -0.00066072 -0.00158582 -0.00586367
|
|
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 -0.00030154 0.00016301 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 0.00133108 0.00031732 -0.00084348 -0.00048712 -0.00487343
|
|
110 0.00113323 0.00028440 0.00051357 0.00012416 -0.07859430
|
|
111 -0.00004522 0.00420325 -0.00204818 -0.00318036 0.07150008
|
|
112 -0.00109914 0.00207823 -0.00066151 0.00158548 -0.00586343
|
|
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 0.00030146 0.00016317 -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 -0.00133106 0.00031733 0.00084374 -0.00048668 0.00487373
|
|
6 7 8 9 10
|
|
1 -0.01418393 -0.00555042 0.00448780 0.00081193 0.00000000
|
|
2 0.39236138 0.27331256 -0.23895033 -0.04354748 0.00000000
|
|
3 -11.27494068 -1.77888642 10.21424933 6.72758811 -0.00000000
|
|
4 0.20463302 -0.13266489 0.58719198 0.41467559 0.00000000
|
|
5 0.00000000 0.00000000 0.00000000 0.00000000 0.03559545
|
|
6 0.00000000 0.00000000 0.00000000 0.00000000 0.48938595
|
|
7 0.25937482 -0.46402186 -0.14916189 -0.40307434 0.00000000
|
|
8 0.00000000 0.00000000 0.00000000 0.00000000 0.01306653
|
|
9 0.00000000 0.00000000 0.00000000 0.00000000 0.17964583
|
|
10 -0.23950357 -1.23894544 -0.18266723 3.98303248 0.00000000
|
|
11 0.00000000 0.00000000 0.00000000 0.00000000 0.00000137
|
|
12 0.00000000 0.00000000 0.00000000 0.00000000 0.00001888
|
|
13 0.20420557 -0.09174808 0.14900049 0.33398281 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 -0.00028324
|
|
17 -0.00397042 -0.00724072 0.00041968 0.00058195 0.00000000
|
|
18 0.00000000 0.00000000 0.00000000 0.00000000 -0.00389412
|
|
19 0.00386966 0.02088457 0.01794859 0.00300815 0.00000000
|
|
20 -0.27085088 -0.04753587 0.24067495 0.15222324 0.00000000
|
|
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
22 0.00000000 0.00000000 0.00000000 0.00000000 0.00052245
|
|
23 -0.27085088 -0.04753587 0.24067495 0.15222324 0.00000000
|
|
24 0.00000000 0.00000000 0.00000000 0.00000000 0.00718287
|
|
25 -3.05930667 -0.92491742 2.72605600 2.70548062 -0.00000000
|
|
26 0.01418394 -0.00555043 -0.00448780 0.00081193 0.00000000
|
|
27 -0.39236112 0.27331242 0.23895034 -0.04354747 0.00000000
|
|
28 11.27489136 -1.77878464 -10.21424739 6.72759191 0.00000000
|
|
29 -0.20463230 -0.13266953 -0.58719193 0.41467522 0.00000000
|
|
30 0.00000000 0.00000000 0.00000000 0.00000000 0.03559545
|
|
31 0.00000000 0.00000000 0.00000000 0.00000000 0.48938595
|
|
32 0.25937477 0.46402189 -0.14916183 0.40307433 0.00000000
|
|
33 0.00000000 0.00000000 0.00000000 0.00000000 0.01306652
|
|
34 0.00000000 0.00000000 0.00000000 0.00000000 0.17964582
|
|
35 -0.23947389 1.23895861 -0.18266838 -3.98303097 0.00000000
|
|
36 0.00000000 0.00000000 0.00000000 0.00000000 0.00000137
|
|
37 0.00000000 0.00000000 0.00000000 0.00000000 0.00001889
|
|
38 0.20420580 0.09174822 0.14900044 -0.33398277 0.00000000
|
|
39 0.00397043 -0.00724072 -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 0.00028324
|
|
42 0.00397043 -0.00724072 -0.00041968 0.00058195 0.00000000
|
|
43 0.00000000 0.00000000 0.00000000 0.00000000 0.00389412
|
|
44 -0.00386963 0.02088459 -0.01794858 0.00300815 0.00000000
|
|
45 0.27084973 -0.04753331 -0.24067491 0.15222333 0.00000000
|
|
46 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
47 0.00000000 0.00000000 0.00000000 0.00000000 -0.00052244
|
|
48 0.27084973 -0.04753331 -0.24067491 0.15222333 0.00000000
|
|
49 0.00000000 0.00000000 0.00000000 0.00000000 -0.00718286
|
|
50 3.05928687 -0.92488939 -2.72605529 2.70548178 0.00000000
|
|
51 -0.02283728 0.01226289 -0.00491236 0.00253479 0.00000000
|
|
52 0.48900303 -0.42103439 0.20953810 0.08354803 0.00000000
|
|
53 6.85261518 2.50498124 -5.83497852 -8.80165596 0.00000000
|
|
54 -0.48924706 0.16542175 -0.60852606 -0.50427381 0.00000000
|
|
55 0.00000000 0.00000000 0.00000000 0.00000000 0.02639883
|
|
56 0.00000000 0.00000000 0.00000000 0.00000000 0.36294578
|
|
57 -0.18093586 -0.02334166 0.45518875 0.47215535 0.00000000
|
|
58 0.00000000 0.00000000 0.00000000 0.00000000 0.00927708
|
|
59 0.00000000 0.00000000 0.00000000 0.00000000 0.12754650
|
|
60 -2.89970759 -1.05307592 2.36147690 3.68581474 0.00000000
|
|
61 0.00000000 0.00000000 0.00000000 0.00000000 0.00098051
|
|
62 0.00000000 0.00000000 0.00000000 0.00000000 0.01348066
|
|
63 0.11548820 0.00978371 0.09137491 -0.05633935 0.00000000
|
|
64 -0.00981765 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 -0.00214562
|
|
67 -0.00981765 0.00748724 0.00092973 -0.00045625 0.00000000
|
|
68 0.00000000 0.00000000 0.00000000 0.00000000 -0.02949920
|
|
69 0.02791695 -0.01037759 -0.00178600 0.00987426 0.00000000
|
|
70 0.17020302 0.06732364 -0.15146064 -0.23065253 0.00000000
|
|
71 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
72 0.00000000 0.00000000 0.00000000 0.00000000 0.00074558
|
|
73 0.17020302 0.06732364 -0.15146064 -0.23065253 0.00000000
|
|
74 0.00000000 0.00000000 0.00000000 0.00000000 0.01025065
|
|
75 0.80965369 0.36358291 -0.81131017 -1.26412521 0.00000000
|
|
76 0.02283723 0.01226291 0.00491236 0.00253479 0.00000000
|
|
77 -0.48900298 -0.42103438 -0.20953813 0.08354801 0.00000000
|
|
78 -6.85255254 2.50493454 5.83497620 -8.80165682 -0.00000000
|
|
79 0.48924648 0.16542430 0.60852601 -0.50427355 0.00000000
|
|
80 0.00000000 0.00000000 0.00000000 0.00000000 0.02639883
|
|
81 0.00000000 0.00000000 0.00000000 0.00000000 0.36294576
|
|
82 -0.18093579 0.02334158 0.45518876 -0.47215535 0.00000000
|
|
83 0.00000000 0.00000000 0.00000000 0.00000000 0.00927709
|
|
84 0.00000000 0.00000000 0.00000000 0.00000000 0.12754651
|
|
85 -2.89967981 1.05305745 2.36147580 -3.68581495 -0.00000000
|
|
86 0.00000000 0.00000000 0.00000000 0.00000000 0.00098051
|
|
87 0.00000000 0.00000000 0.00000000 0.00000000 0.01348066
|
|
88 0.11548785 -0.00978292 0.09137491 0.05633940 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 0.00214562
|
|
92 0.00981764 0.00748724 -0.00092973 -0.00045626 0.00000000
|
|
93 0.00000000 0.00000000 0.00000000 0.00000000 0.02949920
|
|
94 -0.02791692 -0.01037761 0.00178599 0.00987426 0.00000000
|
|
95 -0.17020155 0.06732243 0.15146060 -0.23065256 0.00000000
|
|
96 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
97 0.00000000 0.00000000 0.00000000 0.00000000 -0.00074558
|
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89 0.00000000 0.00000000 0.00000000 0.00001839 0.00225380
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90 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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93 -0.00214562 0.00001581 -0.01797300 0.00000000 0.00000000
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96 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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100 0.00000000 0.00000000 0.00000000 -4.84970891 -0.62383899
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101 0.00000000 0.00000000 0.00000000 0.02405453 -0.01360188
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102 0.00000000 0.00000000 0.00000000 -0.84234681 1.55308286
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103 0.00000000 0.00000000 0.00000000 -6.22691050 2.62531491
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104 0.01183721 0.01315039 0.00001157 0.00000000 0.00000000
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105 -0.00086098 -0.00001157 0.01315039 0.00000000 0.00000000
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109 0.00000000 0.00000000 0.00000000 -0.07499516 -0.26130309
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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 0.84234745 1.55308261
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112 0.00000000 0.00000000 0.00000000 6.22691215 2.62531096
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16 17 18 19 20
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1 0.00000000 0.00000000 0.02128889 0.00000000 0.00000000
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14 0.00000000 0.00000000 0.00781256 0.00000000 0.00000000
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16 0.00003299 -0.03656445 0.00000000 0.00952329 -0.00001460
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19 0.00000000 0.00000000 -0.01467816 0.00000000 0.00000000
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20 0.00000000 0.00000000 1.19327099 0.00000000 0.00000000
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21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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22 0.00006646 -0.07365555 0.00000000 -1.12472972 0.00172467
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23 0.00000000 0.00000000 1.19327099 0.00000000 0.00000000
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24 0.07365555 0.00006646 0.00000000 -0.00172467 -1.12472972
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25 0.00000000 0.00000000 16.66530879 -0.00000000 -0.00000000
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26 0.00000000 0.00000000 0.02128894 0.00000000 0.00000000
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27 0.00000000 0.00000000 -0.02019674 0.00000000 0.00000000
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28 -0.00000000 0.00000000 41.50121722 0.00000000 0.00000000
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29 0.00000000 0.00000000 -15.59125122 -0.00000000 0.00000000
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30 -0.00024754 0.27433027 0.00000000 -0.12505648 0.00019176
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31 -0.27433027 -0.00024754 0.00000000 -0.00019176 -0.12505648
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32 0.00000000 0.00000000 0.02246212 0.00000000 0.00000000
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34 -0.08314452 -0.00007503 0.00000000 -0.00021061 -0.13734967
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43 -0.03656445 -0.00003299 0.00000000 0.00001460 0.00952329
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44 0.00000000 0.00000000 -0.01467821 0.00000000 0.00000000
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45 0.00000000 0.00000000 1.19326518 0.00000000 0.00000000
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46 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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47 -0.00006646 0.07365558 0.00000000 -1.12472973 0.00172467
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48 0.00000000 0.00000000 1.19326518 0.00000000 0.00000000
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49 -0.07365558 -0.00006646 0.00000000 -0.00172467 -1.12472973
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50 0.00000000 0.00000000 16.66524594 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 0.00039060 0.00000000 0.00000000
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53 0.00000000 0.00000000 -52.32513390 0.00000000 0.00000000
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54 0.00000000 0.00000000 14.35849899 -0.00000000 0.00000000
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55 0.00023951 -0.26543387 0.00000000 0.04822257 -0.00007394
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56 0.26543387 0.00023951 0.00000000 0.00007394 0.04822257
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57 0.00000000 0.00000000 0.07915631 0.00000000 0.00000000
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58 0.00005949 -0.06593007 0.00000000 0.92122634 -0.00141261
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59 0.06593007 0.00005949 0.00000000 0.00141261 0.92122634
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60 0.00000000 0.00000000 23.17172927 -0.00000000 -0.00000000
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61 0.00100862 -1.11777153 0.00000000 -3.26549105 0.00500732
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62 1.11777153 0.00100862 0.00000000 -0.00500732 -3.26549105
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63 0.00000000 0.00000000 -4.01805760 0.00000000 0.00000000
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64 0.00000000 0.00000000 0.00148248 0.00000000 0.00000000
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65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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66 0.00002192 -0.02429386 0.00000000 -0.01547599 0.00002373
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67 0.00000000 0.00000000 0.00148248 0.00000000 0.00000000
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68 0.02429386 0.00002192 0.00000000 -0.00002373 -0.01547599
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69 0.00000000 0.00000000 -0.02190075 0.00000000 0.00000000
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70 0.00000000 0.00000000 -1.43284813 0.00000000 0.00000000
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71 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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72 0.00007600 -0.08421944 0.00000000 -0.56054563 0.00085954
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73 0.00000000 0.00000000 -1.43284813 0.00000000 0.00000000
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74 0.08421944 0.00007600 0.00000000 -0.00085954 -0.56054563
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75 0.00000000 0.00000000 -7.26620687 0.00000000 0.00000000
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78 0.00000000 0.00000000 -52.32503585 -0.00000000 -0.00000000
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79 0.00000000 0.00000000 14.35849312 0.00000000 0.00000000
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80 0.00023951 -0.26543387 0.00000000 -0.04822259 0.00007394
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81 0.26543387 0.00023951 0.00000000 -0.00007394 -0.04822259
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82 0.00000000 0.00000000 -0.07915628 0.00000000 0.00000000
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83 0.00005949 -0.06593005 0.00000000 -0.92122636 0.00141261
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84 0.06593005 0.00005949 0.00000000 -0.00141261 -0.92122636
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85 0.00000000 0.00000000 -23.17169215 -0.00000000 0.00000000
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86 0.00100862 -1.11777163 0.00000000 3.26549103 -0.00500732
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87 1.11777163 0.00100862 0.00000000 0.00500732 3.26549103
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88 0.00000000 0.00000000 4.01805530 0.00000000 0.00000000
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89 0.00000000 0.00000000 0.00148248 0.00000000 0.00000000
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90 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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91 -0.00002192 0.02429386 0.00000000 -0.01547599 0.00002373
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92 0.00000000 0.00000000 0.00148248 0.00000000 0.00000000
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93 -0.02429386 -0.00002192 0.00000000 -0.00002373 -0.01547599
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94 0.00000000 0.00000000 -0.02190072 0.00000000 0.00000000
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95 0.00000000 0.00000000 -1.43284549 0.00000000 0.00000000
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96 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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97 -0.00007600 0.08421946 0.00000000 -0.56054564 0.00085954
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98 0.00000000 0.00000000 -1.43284549 0.00000000 0.00000000
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99 -0.08421946 -0.00007600 0.00000000 -0.00085954 -0.56054564
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100 0.00000000 0.00000000 -7.26619636 -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 0.19596938 0.00000000 0.00000000
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103 0.00000000 0.00000000 0.96220798 0.00000000 0.00000000
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104 0.00001514 -0.01677930 0.00000000 -0.01011058 0.00001550
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105 0.01677930 0.00001514 0.00000000 -0.00001550 -0.01011058
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106 0.00000000 0.00000000 -0.00154938 0.00000000 0.00000000
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108 -0.03280423 -0.00002960 0.00000000 0.00053379 0.34810727
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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 0.19596756 0.00000000 0.00000000
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112 0.00000000 0.00000000 0.96220722 0.00000000 0.00000000
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113 0.00001514 -0.01677930 0.00000000 0.01011058 -0.00001550
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114 0.01677930 0.00001514 0.00000000 0.00001550 0.01011058
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118 0.00000000 0.00000000 -0.30350681 0.00000000 0.00000000
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21 22 23 24 25
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1 -0.01021994 0.00000000 0.00000000 0.02213527 -0.01154775
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2 -0.00799557 0.00000000 0.00000000 0.14079771 -0.08167752
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3 -47.88346278 0.00000000 -0.00000000 -239.02609754 -3.59541174
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4 9.96566936 0.00000000 0.00000000 57.42956893 -12.10816548
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5 0.00000000 0.08754657 0.00032217 0.00000000 0.00000000
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6 0.00000000 -0.00032217 0.08754657 0.00000000 0.00000000
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7 0.02482127 0.00000000 0.00000000 0.01594869 0.06954453
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8 0.00000000 0.22902043 0.00084278 0.00000000 0.00000000
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9 0.00000000 -0.00084278 0.22902043 0.00000000 0.00000000
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10 11.16627413 0.00000000 0.00000000 26.91085788 -1.01763778
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11 0.00000000 0.33383379 0.00122849 0.00000000 0.00000000
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39 0.14384461 -0.63776110 -0.77108649 -0.46364138 1.51007720
|
|
40 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
41 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
42 0.14384461 -0.63776110 -0.77108649 -0.46364138 1.51007720
|
|
43 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
44 -1.61807646 0.07218273 1.22593993 4.17458342 0.64885072
|
|
45 2.16929952 3.89293633 14.43319908 34.04029501 8.96329241
|
|
46 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
47 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
48 2.16929952 3.89293633 14.43319908 34.04029501 8.96329241
|
|
49 0.00000000 -0.00000000 0.00000000 0.00000000 -0.00000000
|
|
50 51.81926660 73.72417459 175.86535140 399.25556994 135.18634854
|
|
51 0.26347248 0.62043999 -0.46976673 0.12939166 1.46778682
|
|
52 1.43730798 1.96601743 -1.36439828 1.30567901 4.17491887
|
|
53 -115.19844111 -250.48113828 323.13242675 567.29382978 -385.56129924
|
|
54 9.18610757 -0.91213120 -0.24101694 -7.28990074 31.17582570
|
|
55 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
57 -1.36522457 -0.14378421 -0.39532075 -2.35433876 0.02436612
|
|
58 -0.00000000 -0.00000000 -0.00000000 -0.00000000 -0.00000000
|
|
59 0.00000000 0.00000000 -0.00000000 -0.00000000 0.00000000
|
|
60 43.00861018 114.31507952 -135.27626090 -210.87448819 165.49838874
|
|
61 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
62 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
63 -0.80921524 -0.15698941 0.06277136 2.49455417 -4.35707743
|
|
64 -0.51015704 0.88001832 -1.05954984 -1.04177754 1.03628320
|
|
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
66 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
67 -0.51015704 0.88001832 -1.05954984 -1.04177754 1.03628320
|
|
68 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
69 -0.00969122 -2.33781755 2.75505382 0.21482632 0.60525386
|
|
70 -3.02612530 -4.44971822 5.81819946 13.10294363 -7.55757690
|
|
71 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
72 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
73 -3.02612530 -4.44971822 5.81819946 13.10294363 -7.55757690
|
|
74 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
75 -8.43584075 -32.98386562 35.38931017 54.53836409 -42.51185192
|
|
76 0.26347256 0.62043913 0.46976804 -0.12939176 1.46778721
|
|
77 1.43730839 1.96601551 1.36440266 -1.30567871 4.17491987
|
|
78 -115.19859229 -250.48028511 -323.13317312 -567.29434891 -385.56148692
|
|
79 9.18611394 -0.91212905 0.24101561 7.28990111 31.17582753
|
|
80 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
81 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
82 1.36522473 0.14378643 -0.39532053 -2.35433897 -0.02436656
|
|
83 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
84 0.00000000 -0.00000000 0.00000000 0.00000000 -0.00000000
|
|
85 -43.00866655 -114.31472721 -135.27659672 -210.87471562 -165.49846420
|
|
86 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
87 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
88 0.80921713 0.15698998 0.06277228 2.49455549 4.35707840
|
|
89 -0.51015716 0.88001541 1.05955157 1.04177733 1.03628368
|
|
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 0.88001541 1.05955157 1.04177733 1.03628368
|
|
93 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
94 -0.00969127 -2.33781135 -2.75505939 -0.21482854 0.60525375
|
|
95 -3.02612946 -4.44970281 -5.81821407 -13.10295601 -7.55758086
|
|
96 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
97 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
98 -3.02612946 -4.44970281 -5.81821407 -13.10295601 -7.55758086
|
|
99 0.00000000 -0.00000000 0.00000000 0.00000000 -0.00000000
|
|
100 -8.43585606 -32.98377387 -35.38940777 -54.53843195 -42.51187243
|
|
101 -0.10849662 3.19031497 -3.69181960 -0.51186086 -0.25361231
|
|
102 -2.30585738 -1.69263596 4.12844072 -3.43040060 -6.51451960
|
|
103 0.05544642 0.17065689 0.42713050 -0.48534516 1.64928164
|
|
104 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
105 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
106 -0.29727147 -1.14233459 1.37589871 0.10492793 -0.04424708
|
|
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 2.01805023 -2.46270719 -0.12927988 2.61526779
|
|
110 -0.10849672 3.19030648 3.69182682 0.51186282 -0.25361201
|
|
111 -2.30585522 -1.69262617 -4.12844279 3.43040400 -6.51451888
|
|
112 0.05544701 0.17065816 -0.42713011 0.48534520 1.64928161
|
|
113 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
114 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
115 0.29727147 1.14233152 1.37590131 0.10492866 0.04424717
|
|
116 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
117 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
118 -0.19670215 -2.01804414 -2.46271211 -0.12928170 -2.61526819
|
|
116 117 118
|
|
1 1.32239966 1.74072860 4.49082429
|
|
2 3.95513941 5.01545468 13.87241314
|
|
3 -1202.42261082 -594.14519174 -3411.08875164
|
|
4 9.07055584 -11.75601075 46.54749733
|
|
5 0.00000000 0.00000000 0.00000000
|
|
6 0.00000000 0.00000000 0.00000000
|
|
7 -0.36836951 1.23573082 0.16862966
|
|
8 -0.00000000 0.00000000 -0.00000000
|
|
9 -0.00000000 -0.00000000 -0.00000000
|
|
10 384.96098063 -357.84426583 626.32454798
|
|
11 -0.00000000 0.00000000 -0.00000000
|
|
12 0.00000000 0.00000000 -0.00000000
|
|
13 14.97883763 -7.11117129 0.79585821
|
|
14 1.15142668 0.90095003 1.38163997
|
|
15 0.00000000 0.00000000 0.00000000
|
|
16 0.00000000 0.00000000 0.00000000
|
|
17 1.15142668 0.90095003 1.38163997
|
|
18 0.00000000 0.00000000 0.00000000
|
|
19 -1.73220179 1.62233005 3.26396498
|
|
20 -27.40821442 -11.38374785 -79.41375650
|
|
21 0.00000000 0.00000000 0.00000000
|
|
22 0.00000000 -0.00000000 0.00000000
|
|
23 -27.40821442 -11.38374785 -79.41375650
|
|
24 0.00000000 0.00000000 0.00000000
|
|
25 -342.20703254 -239.52477309 -944.42936889
|
|
26 -1.32239800 1.74072880 -4.49082451
|
|
27 -3.95513460 5.01545544 -13.87241372
|
|
28 1202.42245251 -594.14643817 3411.08913045
|
|
29 -9.07057380 -11.75598386 -46.54750011
|
|
30 0.00000000 0.00000000 0.00000000
|
|
31 0.00000000 0.00000000 0.00000000
|
|
32 -0.36837055 -1.23573043 0.16862980
|
|
33 0.00000000 0.00000000 0.00000000
|
|
34 0.00000000 -0.00000000 0.00000000
|
|
35 384.96107126 357.84390461 626.32431644
|
|
36 0.00000000 0.00000000 0.00000000
|
|
37 0.00000000 0.00000000 0.00000000
|
|
38 14.97884520 7.11116069 0.79585721
|
|
39 -1.15142575 0.90095056 -1.38164005
|
|
40 0.00000000 0.00000000 0.00000000
|
|
41 0.00000000 0.00000000 0.00000000
|
|
42 -1.15142575 0.90095056 -1.38164005
|
|
43 0.00000000 0.00000000 0.00000000
|
|
44 1.73220302 1.62232695 -3.26396536
|
|
45 27.40821293 -11.38377796 79.41376493
|
|
46 0.00000000 0.00000000 0.00000000
|
|
47 0.00000000 -0.00000000 0.00000000
|
|
48 27.40821293 -11.38377796 79.41376493
|
|
49 0.00000000 0.00000000 0.00000000
|
|
50 342.20697872 -239.52512761 944.42952909
|
|
51 2.55428039 -2.32118635 -1.97291486
|
|
52 7.54254683 -6.76897940 -6.08577402
|
|
53 353.46111244 760.73408673 1411.26154627
|
|
54 -34.22244381 12.38335617 -23.94973266
|
|
55 0.00000000 0.00000000 0.00000000
|
|
56 0.00000000 0.00000000 0.00000000
|
|
57 -0.97285884 -0.04676274 0.78198821
|
|
58 -0.00000000 0.00000000 -0.00000000
|
|
59 -0.00000000 -0.00000000 -0.00000000
|
|
60 -108.72405186 -333.06819212 -529.20791858
|
|
61 0.00000000 0.00000000 0.00000000
|
|
62 0.00000000 0.00000000 0.00000000
|
|
63 8.08571304 -0.05713845 7.94783389
|
|
64 1.22958243 -1.09338677 -0.43819442
|
|
65 0.00000000 0.00000000 0.00000000
|
|
66 0.00000000 0.00000000 0.00000000
|
|
67 1.22958243 -1.09338677 -0.43819442
|
|
68 0.00000000 0.00000000 0.00000000
|
|
69 2.17569066 -2.38296518 -2.27360370
|
|
70 12.63497415 15.36577567 34.80632771
|
|
71 0.00000000 0.00000000 0.00000000
|
|
72 0.00000000 -0.00000000 0.00000000
|
|
73 12.63497415 15.36577567 34.80632771
|
|
74 0.00000000 0.00000000 0.00000000
|
|
75 26.20683557 97.69630999 141.54655096
|
|
76 -2.55428164 -2.32118411 1.97291561
|
|
77 -7.54255032 -6.76897259 6.08577636
|
|
78 -353.46092057 760.73448800 -1411.26203885
|
|
79 34.22246110 12.38332193 23.94973465
|
|
80 0.00000000 0.00000000 0.00000000
|
|
81 0.00000000 0.00000000 0.00000000
|
|
82 -0.97285892 0.04676415 0.78198809
|
|
83 0.00000000 -0.00000000 0.00000000
|
|
84 0.00000000 0.00000000 0.00000000
|
|
85 -108.72396629 333.06832347 -529.20813303
|
|
86 0.00000000 0.00000000 -0.00000000
|
|
87 0.00000000 0.00000000 0.00000000
|
|
88 8.08571494 0.05712989 7.94783533
|
|
89 -1.22958308 -1.09338604 0.43819467
|
|
90 0.00000000 0.00000000 0.00000000
|
|
91 0.00000000 0.00000000 0.00000000
|
|
92 -1.22958308 -1.09338604 0.43819467
|
|
93 0.00000000 0.00000000 0.00000000
|
|
94 -2.17569257 -2.38296274 2.27360402
|
|
95 -12.63497118 15.36578880 -34.80633869
|
|
96 0.00000000 0.00000000 0.00000000
|
|
97 0.00000000 -0.00000000 0.00000000
|
|
98 -12.63497118 15.36578880 -34.80633869
|
|
99 0.00000000 0.00000000 0.00000000
|
|
100 -26.20680945 97.69634250 -141.54661372
|
|
101 -1.04330030 1.66536766 1.88311500
|
|
102 -6.29116436 -4.59448602 -15.36054551
|
|
103 -3.78113478 -0.27365461 -2.71628677
|
|
104 0.00000000 0.00000000 0.00000000
|
|
105 0.00000000 0.00000000 0.00000000
|
|
106 0.58828771 -0.69195445 -0.58911569
|
|
107 0.00000000 0.00000000 -0.00000000
|
|
108 0.00000000 0.00000000 -0.00000000
|
|
109 2.35778835 -2.90377181 1.46480756
|
|
110 1.04330161 1.66536614 -1.88311530
|
|
111 6.29116139 -4.59449187 15.36054787
|
|
112 3.78113507 -0.27365811 2.71628713
|
|
113 0.00000000 0.00000000 0.00000000
|
|
114 0.00000000 0.00000000 0.00000000
|
|
115 0.58828830 0.69195372 -0.58911578
|
|
116 0.00000000 0.00000000 0.00000000
|
|
117 0.00000000 0.00000000 0.00000000
|
|
118 2.35778899 2.90376983 1.46480574
|
|
|
|
---------------------------------------
|
|
MO energies
|
|
---------------------------------------
|
|
1
|
|
1 -11.27986559
|
|
2 -11.27872326
|
|
3 -11.27022011
|
|
4 -11.27017377
|
|
5 -1.09550979
|
|
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 0.13296848
|
|
25 0.16162873
|
|
26 0.19736413
|
|
27 0.19736413
|
|
28 0.20283269
|
|
29 0.23695861
|
|
30 0.23695861
|
|
31 0.25641899
|
|
32 0.26969641
|
|
33 0.31384998
|
|
34 0.31803790
|
|
35 0.31803790
|
|
36 0.33928054
|
|
37 0.35325716
|
|
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 0.56464683
|
|
49 0.57532114
|
|
50 0.59591521
|
|
51 0.59591521
|
|
52 0.62749329
|
|
53 0.67779009
|
|
54 0.72153902
|
|
55 0.76754882
|
|
56 0.76754882
|
|
57 0.78981804
|
|
58 0.79252782
|
|
59 0.79252782
|
|
60 0.79711624
|
|
61 0.79711624
|
|
62 0.80838433
|
|
63 0.83363846
|
|
64 0.83363846
|
|
65 0.87756394
|
|
66 0.87756394
|
|
67 0.93988514
|
|
68 0.93988514
|
|
69 1.10281892
|
|
70 1.19348601
|
|
71 1.22081873
|
|
72 1.22081873
|
|
73 1.22260320
|
|
74 1.33018298
|
|
75 1.33018298
|
|
76 1.37898069
|
|
77 1.40779706
|
|
78 1.48955525
|
|
79 1.48955525
|
|
80 1.52717467
|
|
81 1.56354521
|
|
82 1.58166597
|
|
83 1.58166597
|
|
84 1.60623149
|
|
85 1.60623149
|
|
86 1.67330935
|
|
87 1.67330935
|
|
88 1.71954560
|
|
89 1.83240692
|
|
90 1.83240692
|
|
91 1.84638975
|
|
92 1.84638975
|
|
93 1.84853137
|
|
94 1.89063461
|
|
95 2.01288521
|
|
96 2.01288521
|
|
97 2.05523313
|
|
98 2.05523313
|
|
99 2.27065061
|
|
100 2.29137596
|
|
101 2.40880275
|
|
102 2.40880275
|
|
103 2.45138104
|
|
104 2.54382220
|
|
105 2.54382220
|
|
106 2.92181391
|
|
107 2.92782952
|
|
108 2.94576942
|
|
109 3.11693419
|
|
110 3.11693419
|
|
111 3.47626066
|
|
112 4.04679574
|
|
113 4.07761926
|
|
114 4.38518635
|
|
115 5.37821544
|
|
116 6.39194817
|
|
117 6.99769146
|
|
118 12.17247692
|
|
|
|
Total CPU time for RHF = 4.958 seconds
|
|
|
|
|
|
AO to MO transformation... Please be patient
|
|
|
|
Total CPU time for AO to MO transformation = 76.363 seconds
|
|
|
|
|
|
************************************************
|
|
| One-shot G0W0 calculation |
|
|
************************************************
|
|
|
|
|
|
|
|
*** Quasiparticle energies obtained by linearization ***
|
|
|
|
-------------------------------------------------------------------------------
|
|
One-shot G0W0 calculation
|
|
-------------------------------------------------------------------------------
|
|
| # | e_HF (eV) | Sigma_c (eV) | Z | e_QP (eV) |
|
|
-------------------------------------------------------------------------------
|
|
| 1 | -306.940777 | 11.307272 | 0.818891 | -297.681350 |
|
|
| 2 | -306.909693 | 11.305212 | 0.818863 | -297.652273 |
|
|
| 3 | -306.678310 | 11.425291 | 0.802526 | -297.509222 |
|
|
| 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 | -25.573500 |
|
|
| 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 | 3.159852 | -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 | -0.272755 | 0.988470 | 3.348646 |
|
|
| 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 | 7.338813 | -0.560118 | 0.977430 | 6.791337 |
|
|
| 33 | 8.540293 | -0.713301 | 0.971674 | 7.847197 |
|
|
| 34 | 8.654252 | -1.428256 | 0.935415 | 7.318241 |
|
|
| 35 | 8.654252 | -1.428256 | 0.935415 | 7.318241 |
|
|
| 36 | 9.232294 | -0.559168 | 0.978283 | 8.685269 |
|
|
| 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 | 15.364823 | -0.861450 | 0.934470 | 14.559824 |
|
|
| 49 | 15.655286 | -1.095158 | 0.927424 | 14.639610 |
|
|
| 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 | 18.443608 | -0.738735 | 0.900915 | 17.778071 |
|
|
| 54 | 19.634077 | -1.282374 | 0.864951 | 18.524886 |
|
|
| 55 | 20.886067 | -1.421255 | 0.548653 | 20.106292 |
|
|
| 56 | 20.886067 | -1.421255 | 0.548653 | 20.106292 |
|
|
| 57 | 21.492044 | -1.867685 | 0.678150 | 20.225473 |
|
|
| 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 | 21.997258 | -1.031862 | 0.790002 | 21.182085 |
|
|
| 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 | 30.009231 | -3.683848 | 0.140087 | 29.493171 |
|
|
| 70 | 32.476409 | -2.751848 | 0.186349 | 31.963605 |
|
|
| 71 | 33.220170 | -2.269144 | 0.351492 | 32.422584 |
|
|
| 72 | 33.220170 | -2.269144 | 0.351492 | 32.422584 |
|
|
| 73 | 33.268728 | -1.772578 | 0.120864 | 33.054487 |
|
|
| 74 | 36.196122 | -1.750149 | 0.274455 | 35.715785 |
|
|
| 75 | 36.196122 | -1.750149 | 0.274455 | 35.715785 |
|
|
| 76 | 37.523976 | -3.202257 | 0.245011 | 36.739389 |
|
|
| 77 | 38.308109 | -2.411276 | 0.225053 | 37.765443 |
|
|
| 78 | 40.532863 | -1.948334 | 0.264388 | 40.017748 |
|
|
| 79 | 40.532863 | -1.948334 | 0.264388 | 40.017748 |
|
|
| 80 | 41.556539 | -2.360616 | 0.303257 | 40.840665 |
|
|
| 81 | 42.546232 | -1.615598 | 0.225132 | 42.182509 |
|
|
| 82 | 43.039323 | -2.700962 | 0.143627 | 42.651391 |
|
|
| 83 | 43.039323 | -2.700961 | 0.143627 | 42.651391 |
|
|
| 84 | 43.707785 | -2.049344 | 0.219113 | 43.258747 |
|
|
| 85 | 43.707785 | -2.049344 | 0.219113 | 43.258747 |
|
|
| 86 | 45.533067 | -2.470233 | 0.202717 | 45.032308 |
|
|
| 87 | 45.533067 | -2.470233 | 0.202717 | 45.032308 |
|
|
| 88 | 46.791219 | -3.668779 | 0.164741 | 46.186822 |
|
|
| 89 | 49.862332 | -2.739434 | 0.258695 | 49.153653 |
|
|
| 90 | 49.862332 | -2.739434 | 0.258695 | 49.153653 |
|
|
| 91 | 50.242824 | -2.181714 | 0.146171 | 49.923921 |
|
|
| 92 | 50.242824 | -2.181714 | 0.146171 | 49.923921 |
|
|
| 93 | 50.301101 | -2.466151 | 0.159137 | 49.908646 |
|
|
| 94 | 51.446788 | -3.004735 | 0.191380 | 50.871741 |
|
|
| 95 | 54.773396 | -2.866458 | 0.180511 | 54.255969 |
|
|
| 96 | 54.773396 | -2.866458 | 0.180511 | 54.255969 |
|
|
| 97 | 55.925742 | -4.234698 | 0.089607 | 55.546286 |
|
|
| 98 | 55.925742 | -4.234698 | 0.089607 | 55.546286 |
|
|
| 99 | 61.787550 | -2.415334 | 0.126911 | 61.481017 |
|
|
| 100 | 62.351516 | -3.484391 | 0.126210 | 61.911752 |
|
|
| 101 | 65.546862 | -2.751433 | 0.121781 | 65.211789 |
|
|
| 102 | 65.546862 | -2.751433 | 0.121781 | 65.211789 |
|
|
| 103 | 66.705476 | -2.247219 | 0.154959 | 66.357249 |
|
|
| 104 | 69.220928 | -2.504057 | 0.140952 | 68.867976 |
|
|
| 105 | 69.220928 | -2.504057 | 0.140952 | 68.867976 |
|
|
| 106 | 79.506606 | -2.715209 | 0.068652 | 79.320201 |
|
|
| 107 | 79.670299 | -1.884821 | 0.049379 | 79.577229 |
|
|
| 108 | 80.158469 | -2.732220 | 0.093960 | 79.901750 |
|
|
| 109 | 84.816100 | -5.170963 | 0.056094 | 84.526041 |
|
|
| 110 | 84.816100 | -5.170963 | 0.056094 | 84.526041 |
|
|
| 111 | 94.593871 | -2.689620 | 0.039804 | 94.486812 |
|
|
| 112 | 110.118921 | -4.385199 | 0.042729 | 109.931547 |
|
|
| 113 | 110.957672 | 0.661204 | 0.066899 | 111.001906 |
|
|
| 114 | 119.326999 | -0.660667 | 0.049196 | 119.294497 |
|
|
| 115 | 146.348696 | -1.206530 | 0.202506 | 146.104367 |
|
|
| 116 | 173.933769 | -0.898014 | 0.223588 | 173.732984 |
|
|
| 117 | 190.416884 | -3.800493 | 0.090870 | 190.071531 |
|
|
| 118 | 331.229968 | -1.135127 | 0.570771 | 330.582070 |
|
|
-------------------------------------------------------------------------------
|
|
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) = -0.6217705819
|
|
Tr@RPA@G0W0 correlation energy (triplet) = 0.0000000000
|
|
Tr@RPA@G0W0 correlation energy = -0.6217705819
|
|
Tr@RPA@G0W0 total energy = -153.1347436707
|
|
-------------------------------------------------------------------------------
|
|
|
|
|
|
-------------------------------------------------------------
|
|
| 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 | 7.424632 |
|
|
| 5 | 0.272850 | 7.424632 |
|
|
| 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 | 10.160530 |
|
|
| 25 | 0.373393 | 10.160530 |
|
|
| 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 -> 16 = -0.425345
|
|
12 -> 23 = 0.216180
|
|
12 -> 27 = -0.132963
|
|
13 -> 17 = -0.425345
|
|
13 -> 22 = -0.216180
|
|
13 -> 26 = 0.132963
|
|
|
|
--------------------------------
|
|
Excitation n. 2: 5.873106 eV
|
|
--------------------------------
|
|
12 -> 17 = -0.433098
|
|
12 -> 22 = -0.206149
|
|
12 -> 26 = 0.124334
|
|
13 -> 16 = -0.433098
|
|
13 -> 23 = 0.206149
|
|
13 -> 27 = -0.124334
|
|
|
|
--------------------------------
|
|
Excitation n. 3: 5.873106 eV
|
|
--------------------------------
|
|
12 -> 16 = 0.433098
|
|
12 -> 23 = -0.206149
|
|
12 -> 27 = 0.124334
|
|
13 -> 17 = -0.433098
|
|
13 -> 22 = -0.206149
|
|
13 -> 26 = 0.124334
|
|
|
|
--------------------------------
|
|
Excitation n. 4: 7.424632 eV
|
|
--------------------------------
|
|
12 -> 15 = 0.176984
|
|
12 -> 18 = 0.079131
|
|
13 -> 15 = -0.589497
|
|
13 -> 18 = -0.263568
|
|
13 -> 25 = -0.171443
|
|
|
|
--------------------------------
|
|
Excitation n. 5: 7.424632 eV
|
|
--------------------------------
|
|
12 -> 15 = -0.589497
|
|
12 -> 18 = -0.263568
|
|
12 -> 25 = -0.171443
|
|
13 -> 15 = -0.176984
|
|
13 -> 18 = -0.079131
|
|
|
|
--------------------------------
|
|
Excitation n. 6: 7.852134 eV
|
|
--------------------------------
|
|
12 -> 17 = 0.490115
|
|
12 -> 22 = -0.087286
|
|
13 -> 16 = -0.490115
|
|
13 -> 23 = -0.087286
|
|
|
|
--------------------------------
|
|
Excitation n. 7: 7.967289 eV
|
|
--------------------------------
|
|
10 -> 15 = -0.106415
|
|
13 -> 14 = 0.646558
|
|
13 -> 21 = 0.188844
|
|
13 -> 24 = -0.165771
|
|
|
|
--------------------------------
|
|
Excitation n. 8: 7.967289 eV
|
|
--------------------------------
|
|
11 -> 15 = 0.106415
|
|
12 -> 14 = -0.646558
|
|
12 -> 21 = -0.188844
|
|
12 -> 24 = 0.165771
|
|
|
|
--------------------------------
|
|
Excitation n. 9: 7.969435 eV
|
|
--------------------------------
|
|
10 -> 17 = 0.388437
|
|
10 -> 22 = 0.185969
|
|
10 -> 26 = -0.123590
|
|
11 -> 16 = 0.388437
|
|
11 -> 23 = -0.185969
|
|
11 -> 27 = 0.123590
|
|
12 -> 20 = -0.147948
|
|
12 -> 34 = 0.154249
|
|
13 -> 19 = 0.147948
|
|
13 -> 35 = 0.154249
|
|
|
|
--------------------------------
|
|
Excitation n. 10: 8.318657 eV
|
|
--------------------------------
|
|
10 -> 17 = -0.386196
|
|
10 -> 22 = -0.168395
|
|
10 -> 26 = 0.107412
|
|
11 -> 16 = 0.386196
|
|
11 -> 23 = -0.168395
|
|
11 -> 27 = 0.107412
|
|
12 -> 20 = -0.189752
|
|
12 -> 34 = 0.135971
|
|
13 -> 19 = -0.189752
|
|
13 -> 35 = -0.135971
|
|
|
|
---------------------------------------------------------------------------------------------------
|
|
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 7.424632 7.387513 -0.037119 1.004813
|
|
5 7.424632 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 | 0.204081 | 5.553314 |
|
|
| 2 | 0.217343 | 5.914214 |
|
|
| 3 | 0.217343 | 5.914214 |
|
|
| 4 | 0.229258 | 6.238432 |
|
|
| 5 | 0.274234 | 7.462284 |
|
|
| 6 | 0.274234 | 7.462284 |
|
|
| 7 | 0.293069 | 7.974821 |
|
|
| 8 | 0.293069 | 7.974821 |
|
|
| 9 | 0.302188 | 8.222961 |
|
|
| 10 | 0.312268 | 8.497250 |
|
|
| 11 | 0.313793 | 8.538735 |
|
|
| 12 | 0.313793 | 8.538735 |
|
|
| 13 | 0.317446 | 8.638147 |
|
|
| 14 | 0.317446 | 8.638147 |
|
|
| 15 | 0.317825 | 8.648463 |
|
|
| 16 | 0.317825 | 8.648463 |
|
|
| 17 | 0.323202 | 8.794787 |
|
|
| 18 | 0.330623 | 8.996716 |
|
|
| 19 | 0.335691 | 9.134628 |
|
|
| 20 | 0.339637 | 9.241983 |
|
|
| 21 | 0.339637 | 9.241983 |
|
|
| 22 | 0.343415 | 9.344792 |
|
|
| 23 | 0.349431 | 9.508504 |
|
|
| 24 | 0.349431 | 9.508504 |
|
|
| 25 | 0.375882 | 10.228266 |
|
|
| 26 | 0.375882 | 10.228266 |
|
|
| 27 | 0.378179 | 10.290781 |
|
|
| 28 | 0.378179 | 10.290781 |
|
|
| 29 | 0.388194 | 10.563284 |
|
|
| 30 | 0.388194 | 10.563284 |
|
|
| 31 | 0.393007 | 10.694254 |
|
|
| 32 | 0.393007 | 10.694254 |
|
|
-------------------------------------------------------------
|
|
|
|
|
|
--------------------------------
|
|
Excitation n. 1: 5.553314 eV
|
|
--------------------------------
|
|
12 -> 17 = 0.429086
|
|
12 -> 22 = 0.221001
|
|
12 -> 26 = -0.129309
|
|
13 -> 16 = -0.429086
|
|
13 -> 23 = 0.221001
|
|
13 -> 27 = -0.129309
|
|
|
|
--------------------------------
|
|
Excitation n. 2: 5.914214 eV
|
|
--------------------------------
|
|
12 -> 16 = 0.284520
|
|
12 -> 17 = -0.331645
|
|
12 -> 22 = -0.161481
|
|
12 -> 23 = -0.139316
|
|
12 -> 26 = 0.093370
|
|
12 -> 27 = 0.077731
|
|
13 -> 16 = -0.331645
|
|
13 -> 17 = -0.284520
|
|
13 -> 22 = -0.139316
|
|
13 -> 23 = 0.161481
|
|
13 -> 26 = 0.077731
|
|
13 -> 27 = -0.093370
|
|
|
|
--------------------------------
|
|
Excitation n. 3: 5.914214 eV
|
|
--------------------------------
|
|
12 -> 16 = -0.331645
|
|
12 -> 17 = -0.284520
|
|
12 -> 22 = -0.139316
|
|
12 -> 23 = 0.161481
|
|
12 -> 26 = 0.077731
|
|
12 -> 27 = -0.093370
|
|
13 -> 16 = -0.284520
|
|
13 -> 17 = 0.331645
|
|
13 -> 22 = 0.161481
|
|
13 -> 23 = 0.139316
|
|
13 -> 26 = -0.093370
|
|
13 -> 27 = -0.077731
|
|
|
|
--------------------------------
|
|
Excitation n. 4: 6.238432 eV
|
|
--------------------------------
|
|
12 -> 16 = 0.444328
|
|
12 -> 23 = -0.204190
|
|
12 -> 27 = 0.113741
|
|
13 -> 17 = 0.444328
|
|
13 -> 22 = 0.204190
|
|
13 -> 26 = -0.113741
|
|
|
|
--------------------------------
|
|
Excitation n. 5: 7.462284 eV
|
|
--------------------------------
|
|
13 -> 15 = 0.621443
|
|
13 -> 18 = 0.260375
|
|
13 -> 25 = 0.178016
|
|
|
|
--------------------------------
|
|
Excitation n. 6: 7.462284 eV
|
|
--------------------------------
|
|
12 -> 15 = -0.621443
|
|
12 -> 18 = -0.260375
|
|
12 -> 25 = -0.178016
|
|
|
|
--------------------------------
|
|
Excitation n. 7: 7.974821 eV
|
|
--------------------------------
|
|
13 -> 14 = -0.653950
|
|
13 -> 21 = -0.190908
|
|
13 -> 24 = 0.168776
|
|
|
|
--------------------------------
|
|
Excitation n. 8: 7.974821 eV
|
|
--------------------------------
|
|
12 -> 14 = 0.653950
|
|
12 -> 21 = 0.190908
|
|
12 -> 24 = -0.168776
|
|
|
|
--------------------------------
|
|
Excitation n. 9: 8.222961 eV
|
|
--------------------------------
|
|
10 -> 16 = 0.396361
|
|
10 -> 23 = -0.207650
|
|
10 -> 27 = 0.112939
|
|
11 -> 17 = -0.396361
|
|
11 -> 22 = -0.207650
|
|
11 -> 26 = 0.112939
|
|
12 -> 19 = -0.160539
|
|
12 -> 35 = -0.098307
|
|
13 -> 20 = -0.160539
|
|
13 -> 34 = 0.098307
|
|
|
|
--------------------------------
|
|
Excitation n. 10: 8.497250 eV
|
|
--------------------------------
|
|
12 -> 17 = -0.222903
|
|
12 -> 22 = 0.444921
|
|
13 -> 16 = 0.222903
|
|
13 -> 23 = 0.444921
|
|
|
|
---------------------------------------------------------------------------------------------------
|
|
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 5.553314 5.055769 -0.497545 1.045908
|
|
2 5.914214 5.518889 -0.395325 1.042280
|
|
3 5.914214 5.518889 -0.395325 1.042280
|
|
4 6.238432 5.926391 -0.312040 1.039072
|
|
5 7.462284 7.401309 -0.060975 1.007907
|
|
6 7.462284 7.401309 -0.060975 1.007907
|
|
7 7.974821 7.949716 -0.025105 1.002622
|
|
8 7.974821 7.949716 -0.025105 1.002622
|
|
9 8.222961 7.504358 -0.718603 1.072508
|
|
10 8.497250 8.404514 -0.092736 1.012034
|
|
---------------------------------------------------------------------------------------------------
|
|
|
|
|
|
-------------------------------------------------------------------------------
|
|
Tr@BSE@G0W0 correlation energy (singlet) = -0.5202364310
|
|
Tr@BSE@G0W0 correlation energy (triplet) = -0.1105466142
|
|
Tr@BSE@G0W0 correlation energy = -0.6307830452
|
|
Tr@BSE@G0W0 total energy = -153.1437561340
|
|
-------------------------------------------------------------------------------
|
|
|
|
Total CPU time for G0W0 = 2533.416 seconds
|
|
|
|
Total CPU time for QuAcK = 2626.366 seconds
|
|
|