6243 lines
456 KiB
Plaintext
6243 lines
456 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 10
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----------------------
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----------------------
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Number of spin-up electron 15
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Number of spin-down electron 15
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Total number of electron 30
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----------------------
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----------------------
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Number of core electron 0
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Number of Rydberg electron 0
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----------------------
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------------------
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Molecular geometry
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------------------
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Atom n. 1
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Z = 6.0000000000
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Atom coordinates: 1.1465624400 0.0000000000 0.7546882000
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Atom n. 2
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Z = 6.0000000000
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Atom coordinates: -1.1465624400 0.0000000000 -0.7546882000
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Atom n. 3
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Z = 6.0000000000
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Atom coordinates: 3.4813264700 0.0000000000 -0.2248280500
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Atom n. 4
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Z = 6.0000000000
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Atom coordinates: -3.4813264700 0.0000000000 0.2248280500
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Atom n. 5
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Z = 1.0000000000
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Atom coordinates: 0.9077097800 0.0000000000 2.7888392500
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Atom n. 6
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Z = 1.0000000000
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Atom coordinates: -0.9077097800 0.0000000000 -2.7888392500
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Atom n. 7
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Z = 1.0000000000
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Atom coordinates: 3.7752581400 0.0000000000 -2.2489547000
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Atom n. 8
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Z = 1.0000000000
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Atom coordinates: -3.7752581400 0.0000000000 2.2489547000
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Atom n. 9
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Z = 1.0000000000
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Atom coordinates: 5.1366496700 0.0000000000 0.9686189000
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Atom n. 10
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Z = 1.0000000000
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Atom coordinates: -5.1366496700 0.0000000000 -0.9686189000
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------------------
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Nuclear repulsion energy = 103.8878101913
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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
|
|
0.0297400000 1.0000000000
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p-type shell with K = 1
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Exponents Contraction
|
|
0.7270000000 1.0000000000
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p-type shell with K = 1
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Exponents Contraction
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0.1410000000 1.0000000000
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------------------
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Atom n. 7
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number of shells 5
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------------------
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s-type shell with K = 3
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Exponents Contraction
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13.0100000000 0.0196850000
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|
1.9620000000 0.1379770000
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0.4446000000 0.4781480000
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|
s-type shell with K = 1
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Exponents Contraction
|
|
0.1220000000 1.0000000000
|
|
s-type shell with K = 1
|
|
Exponents Contraction
|
|
0.0297400000 1.0000000000
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|
p-type shell with K = 1
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|
Exponents Contraction
|
|
0.7270000000 1.0000000000
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p-type shell with K = 1
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Exponents Contraction
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0.1410000000 1.0000000000
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------------------
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Atom n. 8
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number of shells 5
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------------------
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s-type shell with K = 3
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|
Exponents Contraction
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13.0100000000 0.0196850000
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|
1.9620000000 0.1379770000
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0.4446000000 0.4781480000
|
|
s-type shell with K = 1
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Exponents Contraction
|
|
0.1220000000 1.0000000000
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|
s-type shell with K = 1
|
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Exponents Contraction
|
|
0.0297400000 1.0000000000
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|
p-type shell with K = 1
|
|
Exponents Contraction
|
|
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. 9
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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. 10
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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
|
|
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 66
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------------------
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------------------
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Number of basis functions 154
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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 0.606735 0.000000 0.399364
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2 6 C -0.606735 0.000000 -0.399364
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3 6 C 1.842239 0.000000 -0.118974
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4 6 C -1.842239 0.000000 0.118974
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5 1 H 0.480339 0.000000 1.475790
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6 1 H -0.480339 0.000000 -1.475790
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7 1 H 1.997781 0.000000 -1.190096
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8 1 H -1.997781 0.000000 1.190096
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9 1 H 2.718198 0.000000 0.512571
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10 1 H -2.718198 0.000000 -0.512571
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-----------------------------------------------------------------------
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Nuclear repulsion :
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103.887802666
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Atomic Basis set
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----------------
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-----------------------------------------------------------------------
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# Angular Coordinates (Bohr) Exponents Coefficients
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Momentum X Y Z
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-----------------------------------------------------------------------
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1-4 S 1.1466 0.0000 0.7547 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
|
|
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
|
|
|
|
|
|
-----------------------------------------------------------------------
|
|
5-13 P 1.1466 0.0000 0.7547 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
|
|
|
|
|
|
-----------------------------------------------------------------------
|
|
14-25 D 1.1466 0.0000 0.7547 5.50000000e-01 1.00000000e+00
|
|
|
|
1.51000000e-01 1.00000000e+00
|
|
|
|
|
|
-----------------------------------------------------------------------
|
|
26-29 S -1.1466 0.0000 -0.7547 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
|
|
|
|
|
|
-----------------------------------------------------------------------
|
|
30-38 P -1.1466 0.0000 -0.7547 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
|
|
|
|
|
|
-----------------------------------------------------------------------
|
|
39-50 D -1.1466 0.0000 -0.7547 5.50000000e-01 1.00000000e+00
|
|
|
|
1.51000000e-01 1.00000000e+00
|
|
|
|
|
|
-----------------------------------------------------------------------
|
|
51-54 S 3.4813 0.0000 -0.2248 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
|
|
|
|
|
|
-----------------------------------------------------------------------
|
|
55-63 P 3.4813 0.0000 -0.2248 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 3.4813 0.0000 -0.2248 5.50000000e-01 1.00000000e+00
|
|
|
|
1.51000000e-01 1.00000000e+00
|
|
|
|
|
|
-----------------------------------------------------------------------
|
|
76-79 S -3.4813 0.0000 0.2248 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 -3.4813 0.0000 0.2248 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 -3.4813 0.0000 0.2248 5.50000000e-01 1.00000000e+00
|
|
|
|
1.51000000e-01 1.00000000e+00
|
|
|
|
|
|
-----------------------------------------------------------------------
|
|
101-103S 0.9077 0.0000 2.7888 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 0.9077 0.0000 2.7888 7.27000000e-01 1.00000000e+00
|
|
|
|
1.41000000e-01 1.00000000e+00
|
|
|
|
|
|
-----------------------------------------------------------------------
|
|
110-112S -0.9077 0.0000 -2.7888 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 -0.9077 0.0000 -2.7888 7.27000000e-01 1.00000000e+00
|
|
|
|
1.41000000e-01 1.00000000e+00
|
|
|
|
|
|
-----------------------------------------------------------------------
|
|
119-121S 3.7753 0.0000 -2.2490 1.30100000e+01 1.96850000e-02
|
|
1.96200000e+00 1.37977000e-01
|
|
4.44600000e-01 4.78148000e-01
|
|
|
|
1.22000000e-01 1.00000000e+00
|
|
|
|
2.97400000e-02 1.00000000e+00
|
|
|
|
|
|
-----------------------------------------------------------------------
|
|
122-127P 3.7753 0.0000 -2.2490 7.27000000e-01 1.00000000e+00
|
|
|
|
1.41000000e-01 1.00000000e+00
|
|
|
|
|
|
-----------------------------------------------------------------------
|
|
128-130S -3.7753 0.0000 2.2490 1.30100000e+01 1.96850000e-02
|
|
1.96200000e+00 1.37977000e-01
|
|
4.44600000e-01 4.78148000e-01
|
|
|
|
1.22000000e-01 1.00000000e+00
|
|
|
|
2.97400000e-02 1.00000000e+00
|
|
|
|
|
|
-----------------------------------------------------------------------
|
|
131-136P -3.7753 0.0000 2.2490 7.27000000e-01 1.00000000e+00
|
|
|
|
1.41000000e-01 1.00000000e+00
|
|
|
|
|
|
-----------------------------------------------------------------------
|
|
137-139S 5.1367 0.0000 0.9686 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
|
|
|
|
|
|
-----------------------------------------------------------------------
|
|
140-145P 5.1367 0.0000 0.9686 7.27000000e-01 1.00000000e+00
|
|
|
|
1.41000000e-01 1.00000000e+00
|
|
|
|
|
|
-----------------------------------------------------------------------
|
|
146-148S -5.1367 0.0000 -0.9686 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
|
|
|
|
|
|
-----------------------------------------------------------------------
|
|
149-154P -5.1367 0.0000 -0.9686 7.27000000e-01 1.00000000e+00
|
|
|
|
1.41000000e-01 1.00000000e+00
|
|
|
|
|
|
-----------------------------------------------------------------------
|
|
|
|
2166 significant shell pairs computed in 0.179556 seconds
|
|
1
|
|
2
|
|
3
|
|
4
|
|
7
|
|
10
|
|
13
|
|
19
|
|
25
|
|
26
|
|
27
|
|
28
|
|
29
|
|
32
|
|
35
|
|
38
|
|
44
|
|
50
|
|
51
|
|
52
|
|
53
|
|
54
|
|
57
|
|
60
|
|
63
|
|
69
|
|
75
|
|
76
|
|
77
|
|
78
|
|
79
|
|
82
|
|
85
|
|
88
|
|
94
|
|
100
|
|
101
|
|
102
|
|
103
|
|
106
|
|
109
|
|
110
|
|
111
|
|
112
|
|
115
|
|
118
|
|
119
|
|
120
|
|
121
|
|
124
|
|
127
|
|
128
|
|
129
|
|
130
|
|
133
|
|
136
|
|
137
|
|
138
|
|
139
|
|
142
|
|
145
|
|
146
|
|
147
|
|
148
|
|
151
|
|
Computed ERIs in 85.174128 seconds
|
|
Scaling integrals by 1.0000000000000000
|
|
|
|
Total CPU time for reading integrals = 55.745 seconds
|
|
|
|
|
|
************************************************
|
|
| Restricted Hartree-Fock calculation |
|
|
************************************************
|
|
|
|
|
|
----------------------------------------------------
|
|
| RHF calculation |
|
|
----------------------------------------------------
|
|
| # | HF energy | Conv | HL Gap |
|
|
----------------------------------------------------
|
|
| 1 | -88.9183376749 | 0.705733 | 0.011456 |
|
|
| 2 | -189.3782429817 | 0.786360 | 0.096072 |
|
|
| 3 | -153.2065319604 | 0.439665 | 0.223967 |
|
|
| 4 | -154.4045535222 | 0.279757 | 0.252930 |
|
|
| 5 | -154.1925050918 | 0.286113 | 0.249620 |
|
|
| 6 | -158.8432714097 | 0.287529 | 0.383318 |
|
|
| 7 | -154.5475452401 | 0.025190 | 0.354386 |
|
|
| 8 | -154.9164538777 | 0.004711 | 0.360623 |
|
|
| 9 | -154.9457060753 | 0.000962 | 0.360696 |
|
|
| 10 | -154.9424120980 | 0.000233 | 0.360863 |
|
|
| 11 | -154.9410121266 | 0.000045 | 0.360927 |
|
|
| 12 | -154.9405716529 | 0.000012 | 0.360920 |
|
|
| 13 | -154.9407031929 | 0.000005 | 0.360923 |
|
|
| 14 | -154.9406778504 | 0.000002 | 0.360922 |
|
|
| 15 | -154.9406735579 | 0.000001 | 0.360921 |
|
|
| 16 | -154.9406777830 | 0.000000 | 0.360921 |
|
|
| 17 | -154.9406756752 | 0.000000 | 0.360921 |
|
|
----------------------------------------------------
|
|
|
|
-----------------------------------------
|
|
Summary
|
|
-----------------------------------------
|
|
One-electron energy = -413.0399347801
|
|
Kinetic energy = 154.6741249928
|
|
Potential energy = -567.7140597728
|
|
-----------------------------------------
|
|
Two-electron energy = 154.2114489136
|
|
Coulomb energy = 177.0288187868
|
|
Exchange energy = -22.8173698732
|
|
-----------------------------------------
|
|
Electronic energy = -258.8284858665
|
|
Nuclear repulsion = 103.8878101913
|
|
Hartree-Fock energy = -154.9406756752
|
|
-----------------------------------------
|
|
HF HOMO energy (eV) = -8.789367
|
|
HF LUMO energy (eV) = 1.031801
|
|
HF HOMO-LUMO gap (eV) = 9.821168
|
|
-----------------------------------------
|
|
|
|
---------------------------------------
|
|
MO coefficients
|
|
---------------------------------------
|
|
1 2 3 4 5
|
|
1 -0.70607614 0.70559416 -0.05964457 -0.06643065 -0.01911649
|
|
2 -0.00924811 0.00893623 -0.00044627 -0.00043130 0.51358991
|
|
3 0.00425616 -0.00857992 0.00304964 -0.01100038 -0.01611297
|
|
4 0.01051114 -0.02310919 0.00067521 -0.00294966 -0.09325398
|
|
5 0.00051183 0.00000666 0.00042152 0.00034120 -0.00622695
|
|
6 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
7 0.00027290 0.00010715 -0.00016149 -0.00017271 -0.08177986
|
|
8 0.00051054 0.01716785 0.00277484 0.00622201 -0.03772079
|
|
9 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
10 0.00132343 0.00339084 -0.00224997 0.00129589 -0.01135377
|
|
11 0.00351203 0.00156141 -0.00061681 0.00702138 -0.02921060
|
|
12 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
13 -0.00210523 0.00481057 0.00007916 0.00146772 -0.01103476
|
|
14 0.00081320 -0.00088137 0.00032756 0.00010448 0.02088897
|
|
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
16 0.00004463 -0.00008194 -0.00013790 -0.00012243 0.00311355
|
|
17 0.00135817 -0.00134870 0.00015580 0.00017150 -0.00975137
|
|
18 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
19 0.00123874 -0.00097946 -0.00007325 0.00003792 -0.00103722
|
|
20 0.00059648 0.00211224 -0.00053521 -0.00202845 0.03384776
|
|
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
22 0.00025331 -0.00523862 -0.00074126 -0.00194841 0.02142187
|
|
23 -0.00174414 0.00233026 -0.00033826 -0.00110063 -0.01092724
|
|
24 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
25 -0.00288754 0.00149697 0.00009679 -0.00190041 -0.06293042
|
|
26 -0.70607614 -0.70559416 -0.05964461 0.06643061 -0.01911649
|
|
27 -0.00924811 -0.00893623 -0.00044627 0.00043130 0.51358991
|
|
28 0.00425616 0.00857992 0.00304963 0.01100038 -0.01611296
|
|
29 0.01051114 0.02310919 0.00067521 0.00294966 -0.09325397
|
|
30 -0.00051183 0.00000666 -0.00042152 0.00034120 0.00622695
|
|
31 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
32 -0.00027290 0.00010715 0.00016149 -0.00017271 0.08177986
|
|
33 -0.00051054 0.01716785 -0.00277485 0.00622201 0.03772079
|
|
34 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
35 -0.00132343 0.00339084 0.00224997 0.00129589 0.01135377
|
|
36 -0.00351203 0.00156141 0.00061681 0.00702138 0.02921060
|
|
37 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
38 0.00210523 0.00481057 -0.00007916 0.00146772 0.01103476
|
|
39 0.00081320 0.00088137 0.00032756 -0.00010448 0.02088897
|
|
40 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
41 0.00004463 0.00008194 -0.00013790 0.00012243 0.00311355
|
|
42 0.00135817 0.00134870 0.00015580 -0.00017150 -0.00975137
|
|
43 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
44 0.00123874 0.00097946 -0.00007325 -0.00003792 -0.00103722
|
|
45 0.00059648 -0.00211224 -0.00053521 0.00202845 0.03384776
|
|
46 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
47 0.00025331 0.00523862 -0.00074126 0.00194841 0.02142187
|
|
48 -0.00174414 -0.00233026 -0.00033826 0.00110063 -0.01092724
|
|
49 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
50 -0.00288754 -0.00149697 0.00009679 0.00190041 -0.06293042
|
|
51 -0.05945932 0.06634751 0.70600416 0.70556086 -0.01356965
|
|
52 -0.00097493 0.00144127 0.00851749 0.00900444 0.33599345
|
|
53 -0.00281359 -0.01402799 -0.00356174 -0.00103404 0.15606401
|
|
54 -0.00933149 0.00811207 -0.00175279 -0.01236895 0.05639208
|
|
55 0.00031012 -0.00041040 0.00017612 0.00012847 -0.11437364
|
|
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
57 -0.00014759 0.00015744 -0.00009489 -0.00006315 0.03570977
|
|
58 0.00052547 0.00627523 0.00282338 0.00150917 -0.06881708
|
|
59 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
60 -0.00197953 -0.00262561 -0.00027536 -0.00013314 -0.01198485
|
|
61 0.00208469 -0.00195722 0.00057139 0.00301776 -0.01084370
|
|
62 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
63 -0.00129681 -0.00071731 0.00016995 -0.00155690 0.01963173
|
|
64 -0.00004227 -0.00004316 -0.00104947 -0.00094300 0.01335858
|
|
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
66 0.00004731 -0.00013460 -0.00002870 -0.00008183 -0.00577641
|
|
67 0.00007722 -0.00003871 -0.00136224 -0.00133217 -0.00460119
|
|
68 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
69 0.00021953 -0.00022769 -0.00112418 -0.00105776 -0.00611313
|
|
70 -0.00015618 -0.00145933 0.00159338 0.00264587 0.02846150
|
|
71 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
72 0.00049193 0.00096773 0.00026855 0.00016813 0.00247582
|
|
73 0.00006146 -0.00037154 0.00190976 0.00261209 0.00976627
|
|
74 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
75 -0.00091316 0.00048586 0.00241971 0.00322829 -0.01185381
|
|
76 -0.05945932 -0.06634751 0.70600465 -0.70556037 -0.01356965
|
|
77 -0.00097493 -0.00144127 0.00851749 -0.00900444 0.33599345
|
|
78 -0.00281359 0.01402799 -0.00356174 0.00103404 0.15606401
|
|
79 -0.00933149 -0.00811207 -0.00175280 0.01236895 0.05639208
|
|
80 -0.00031012 -0.00041040 -0.00017612 0.00012847 0.11437364
|
|
81 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
82 0.00014759 0.00015744 0.00009489 -0.00006315 -0.03570977
|
|
83 -0.00052547 0.00627523 -0.00282338 0.00150917 0.06881708
|
|
84 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
85 0.00197953 -0.00262561 0.00027536 -0.00013314 0.01198485
|
|
86 -0.00208469 -0.00195722 -0.00057139 0.00301776 0.01084369
|
|
87 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
88 0.00129681 -0.00071731 -0.00016995 -0.00155690 -0.01963173
|
|
89 -0.00004227 0.00004316 -0.00104947 0.00094300 0.01335858
|
|
90 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
91 0.00004731 0.00013460 -0.00002870 0.00008183 -0.00577641
|
|
92 0.00007722 0.00003871 -0.00136224 0.00133217 -0.00460119
|
|
93 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
94 0.00021953 0.00022769 -0.00112418 0.00105776 -0.00611313
|
|
95 -0.00015618 0.00145933 0.00159339 -0.00264587 0.02846150
|
|
96 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
97 0.00049193 -0.00096773 0.00026855 -0.00016813 0.00247582
|
|
98 0.00006146 0.00037154 0.00190976 -0.00261209 0.00976627
|
|
99 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
100 -0.00091316 -0.00048586 0.00241972 -0.00322828 -0.01185382
|
|
101 -0.00073771 0.00071479 0.00007585 -0.00005020 0.16174230
|
|
102 0.00154783 -0.00157257 0.00107087 0.00399210 0.15422851
|
|
103 0.00106527 -0.00200739 0.00009589 -0.00092841 0.00593702
|
|
104 -0.00002837 0.00003564 0.00007053 0.00002872 0.00142932
|
|
105 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
106 0.00012474 -0.00004726 -0.00004549 -0.00000360 -0.01296709
|
|
107 -0.00002082 0.00074187 -0.00003717 0.00027714 -0.00016538
|
|
108 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
109 -0.00026906 0.00034235 -0.00030490 -0.00122018 -0.03672847
|
|
110 -0.00073771 -0.00071479 0.00007585 0.00005020 0.16174230
|
|
111 0.00154783 0.00157257 0.00107087 -0.00399210 0.15422851
|
|
112 0.00106527 0.00200739 0.00009589 0.00092841 0.00593702
|
|
113 0.00002837 0.00003564 -0.00007053 0.00002872 -0.00142932
|
|
114 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
115 -0.00012474 -0.00004726 0.00004549 -0.00000360 0.01296709
|
|
116 0.00002082 0.00074187 0.00003717 0.00027714 0.00016538
|
|
117 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
118 0.00026906 0.00034235 0.00030490 -0.00122018 0.03672847
|
|
119 -0.00010290 0.00003311 0.00071750 0.00068006 0.10858554
|
|
120 0.00082413 -0.00141409 -0.00247578 -0.00291365 -0.00055235
|
|
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6 7 8 9 10
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7 0.03276900 -0.02038416 0.26414374 0.24991580 -0.26616115
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8 0.31155524 -0.05236635 0.28046838 0.01926198 -0.01936603
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9 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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17 0.00428479 -0.00510053 -0.00181112 0.00024111 -0.00103584
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18 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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20 0.03296417 -0.02895556 0.15147615 0.05771719 -0.08376150
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23 0.00704350 -0.00275645 0.03149768 -0.00515777 -0.00416556
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24 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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26 -0.01250376 -0.00737640 0.00621640 -0.00253110 0.00149786
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27 0.32724389 0.28531393 -0.34504891 0.13662155 -0.03272622
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28 0.01986264 0.09811559 -0.59894540 0.06148403 0.07850062
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29 -0.08981803 -0.19240385 0.44129021 -0.22442436 0.01777646
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30 -0.20954173 0.26960539 0.00872447 -0.22481254 0.26327069
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31 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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32 0.03276900 0.02038416 0.26414374 0.24991580 0.26616115
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33 0.31155524 0.05236635 0.28046838 0.01926198 0.01936603
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34 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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35 0.05195282 0.05454412 -0.07786367 0.04148113 0.14783378
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36 -0.10149879 0.06172184 -0.07162614 0.00926130 0.04224905
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37 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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38 -0.02805285 -0.01807653 0.06115345 -0.04860204 -0.01653894
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39 0.00632335 -0.00204906 0.00601486 -0.00540069 0.00344010
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40 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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41 -0.01420243 0.01865791 0.00758804 -0.00751679 0.00458618
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42 -0.00428479 -0.00510053 0.00181112 -0.00024111 -0.00103584
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43 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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45 -0.03296417 -0.02895556 -0.15147615 -0.05771719 -0.08376150
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46 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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48 -0.00704350 -0.00275645 -0.03149768 0.00515777 -0.00416556
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49 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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50 -0.01392857 -0.04199583 0.01160503 0.02472815 0.07616951
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52 -0.49143176 -0.42816040 -0.19452384 0.07430831 0.03189695
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53 -0.47088841 -0.04705673 -0.56071851 -0.10027484 -0.02784485
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54 0.15739051 0.20625468 0.35096331 -0.16092244 0.00687497
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55 0.10223786 -0.12500360 -0.12248453 0.43422016 0.00976204
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56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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57 -0.05041522 0.01256162 0.18042953 0.03641214 -0.37908253
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58 0.21928319 0.02827154 0.21054524 0.08057177 0.07631378
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59 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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60 -0.08201169 0.00621151 -0.10773379 -0.05089231 0.02657154
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61 -0.03030593 -0.03374980 -0.08119638 0.03686991 0.02183100
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62 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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63 0.02266928 0.02805805 0.02246645 -0.01039964 0.02541546
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64 -0.01066102 0.00301505 0.00441253 -0.00705094 -0.00671971
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65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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66 0.00946342 -0.00280173 -0.01018201 0.01551138 0.00333890
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67 0.00675207 0.00452015 0.00162980 0.00007333 0.00067923
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68 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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69 0.00042112 -0.00705723 -0.00284959 0.00818481 0.00583930
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70 -0.05250469 0.00044960 -0.08437726 0.02605677 0.00424260
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71 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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72 0.04252123 0.02958104 0.06384830 -0.02435535 -0.01386255
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73 -0.01664582 0.00305016 -0.02424164 0.00292240 0.00314302
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74 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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75 0.01986065 0.05760669 0.00042975 -0.02593741 -0.00531004
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76 -0.01754391 0.01346627 -0.00494602 0.00216607 0.00029679
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78 0.47088841 -0.04705673 0.56071851 0.10027484 -0.02784485
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79 -0.15739051 0.20625468 -0.35096331 0.16092244 0.00687497
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80 0.10223786 0.12500360 -0.12248453 0.43422016 -0.00976204
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81 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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82 -0.05041522 -0.01256162 0.18042953 0.03641214 0.37908253
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83 0.21928319 -0.02827154 0.21054523 0.08057177 -0.07631378
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84 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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85 -0.08201169 -0.00621151 -0.10773379 -0.05089231 -0.02657154
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86 -0.03030593 0.03374980 -0.08119638 0.03686991 -0.02183100
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87 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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88 0.02266928 -0.02805805 0.02246645 -0.01039964 -0.02541546
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89 0.01066102 0.00301505 -0.00441253 0.00705094 -0.00671971
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90 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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91 -0.00946342 -0.00280173 0.01018201 -0.01551138 0.00333890
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92 -0.00675207 0.00452015 -0.00162980 -0.00007333 0.00067923
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93 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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94 -0.00042112 -0.00705723 0.00284959 -0.00818481 0.00583930
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95 0.05250469 0.00044960 0.08437726 -0.02605677 0.00424260
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96 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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97 -0.04252123 0.02958104 -0.06384830 0.02435535 -0.01386255
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98 0.01664582 0.00305016 0.02424164 -0.00292240 0.00314302
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99 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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100 -0.01986065 0.05760669 -0.00042975 0.02593741 -0.00531004
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101 -0.10334933 0.14683031 0.39969862 0.17536059 -0.23326913
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102 -0.09279427 0.13457362 0.10504311 0.06349862 -0.11185737
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103 0.01372250 -0.01460642 -0.01636291 0.03271130 -0.01554025
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104 -0.00317825 -0.00327533 0.00328286 -0.00275562 -0.00514725
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105 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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106 0.00777541 -0.00903012 -0.02061080 -0.00452767 0.00872377
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107 0.02648996 0.01615046 0.01139040 -0.00136366 0.02159469
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108 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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109 0.02505217 -0.02737060 -0.00202365 -0.00425046 0.00949714
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110 0.10334933 0.14683031 -0.39969862 -0.17536059 -0.23326913
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111 0.09279427 0.13457362 -0.10504311 -0.06349862 -0.11185737
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112 -0.01372250 -0.01460642 0.01636291 -0.03271130 -0.01554025
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113 -0.00317825 0.00327533 0.00328286 -0.00275562 0.00514725
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114 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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115 0.00777541 0.00903012 -0.02061080 -0.00452767 -0.00872377
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116 0.02648996 -0.01615046 0.01139040 -0.00136366 -0.02159469
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117 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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118 0.02505217 0.02737060 -0.00202365 -0.00425046 -0.00949714
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119 -0.17174717 -0.23699075 -0.27045911 0.06886542 0.36694409
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120 -0.06796412 -0.11912645 -0.07538219 0.03178049 0.16350611
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121 0.01913338 0.00946126 0.01790603 -0.00259887 0.02497140
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122 0.00393389 0.00109072 0.00048787 0.00684144 -0.00246191
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123 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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124 -0.01331922 -0.01529579 -0.01410005 0.00532629 0.01443607
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125 0.01239316 0.01571235 0.01366712 -0.02587144 -0.01841011
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126 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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127 -0.00772062 -0.01816523 -0.00076078 0.00038630 0.02466571
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128 0.17174717 -0.23699075 0.27045911 -0.06886542 0.36694409
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129 0.06796412 -0.11912645 0.07538219 -0.03178049 0.16350611
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130 -0.01913338 0.00946126 -0.01790603 0.00259887 0.02497140
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131 0.00393389 -0.00109072 0.00048787 0.00684144 0.00246191
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133 -0.01331922 0.01529579 -0.01410005 0.00532629 -0.01443607
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134 0.01239316 -0.01571235 0.01366712 -0.02587144 0.01841011
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135 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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136 -0.00772062 0.01816523 -0.00076078 0.00038630 -0.02466571
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137 -0.18103030 -0.28665785 -0.10225261 0.39162440 -0.18114309
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138 -0.06197190 -0.14966287 -0.04199379 0.15873961 -0.10393108
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139 0.00837492 -0.00000242 0.01797112 -0.00244986 -0.02141928
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140 0.01240176 0.01376392 0.00345955 -0.01070704 0.00763384
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141 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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142 0.00739088 0.01133676 0.00624030 -0.01148711 -0.00025380
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143 0.00765461 0.03026837 0.00921174 -0.03256237 0.00801952
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144 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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145 0.00089072 0.00236400 -0.01342653 0.00121748 0.02156050
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146 0.18103030 -0.28665785 0.10225261 -0.39162440 -0.18114309
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148 -0.00837492 -0.00000242 -0.01797112 0.00244986 -0.02141928
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149 0.01240176 -0.01376392 0.00345955 -0.01070704 -0.00763384
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150 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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151 0.00739088 -0.01133676 0.00624030 -0.01148711 0.00025380
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152 0.00765461 -0.03026837 0.00921174 -0.03256237 -0.00801952
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153 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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154 0.00089072 -0.00236400 -0.01342653 0.00121748 -0.02156050
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11 12 13 14 15
|
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1 -0.00001473 -0.00185251 0.00057969 0.00000000 0.00000000
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2 0.00693373 0.07047602 -0.06440459 0.00000000 0.00000000
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3 -0.32253914 0.13052871 0.05065591 0.00000000 0.00000000
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4 -0.06498165 0.17337141 -0.22597134 0.00000000 0.00000000
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5 0.40849987 -0.14361142 0.20657852 0.00000000 0.00000000
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6 0.00000000 0.00000000 0.00000000 0.45343019 0.35131303
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7 -0.20141272 0.18728900 0.38321408 0.00000000 0.00000000
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8 -0.09911901 0.00683206 0.19859825 0.00000000 0.00000000
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9 0.00000000 0.00000000 0.00000000 0.18395116 0.18125577
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10 0.06483669 -0.00894922 0.08365624 0.00000000 0.00000000
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11 -0.04017681 -0.03601229 -0.11100313 0.00000000 0.00000000
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12 0.00000000 0.00000000 0.00000000 0.00693141 0.03622601
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13 0.04707065 -0.09920520 0.00646223 0.00000000 0.00000000
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14 0.01640948 -0.01297653 -0.02871885 0.00000000 0.00000000
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15 0.00000000 0.00000000 0.00000000 0.00253155 0.03381245
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16 -0.02040174 -0.01527855 -0.02053845 0.00000000 0.00000000
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17 0.00054056 0.00059568 0.00075964 0.00000000 0.00000000
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18 0.00000000 0.00000000 0.00000000 -0.01663645 -0.00469261
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19 -0.02090015 0.01292192 0.02852482 0.00000000 0.00000000
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20 -0.15240964 0.08086564 0.11106063 0.00000000 0.00000000
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21 0.00000000 0.00000000 0.00000000 0.00303593 0.01501343
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22 0.08009347 0.02229714 0.00599127 0.00000000 0.00000000
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23 -0.00318309 -0.00117830 0.00471680 0.00000000 0.00000000
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24 0.00000000 0.00000000 0.00000000 -0.00162199 -0.00430968
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25 0.02551081 -0.03305932 -0.05096382 0.00000000 0.00000000
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26 -0.00001473 0.00185251 0.00057969 0.00000000 0.00000000
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27 0.00693373 -0.07047602 -0.06440459 0.00000000 0.00000000
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28 -0.32253914 -0.13052871 0.05065591 0.00000000 0.00000000
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29 -0.06498165 -0.17337141 -0.22597134 0.00000000 0.00000000
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30 -0.40849987 -0.14361142 -0.20657852 0.00000000 0.00000000
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31 0.00000000 0.00000000 0.00000000 0.45343019 -0.35131303
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32 0.20141272 0.18728900 -0.38321408 0.00000000 0.00000000
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33 0.09911901 0.00683206 -0.19859825 0.00000000 0.00000000
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34 0.00000000 0.00000000 0.00000000 0.18395116 -0.18125577
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35 -0.06483669 -0.00894922 -0.08365624 0.00000000 0.00000000
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36 0.04017681 -0.03601229 0.11100313 0.00000000 0.00000000
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37 0.00000000 0.00000000 0.00000000 0.00693141 -0.03622601
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38 -0.04707065 -0.09920520 -0.00646223 0.00000000 0.00000000
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39 0.01640948 0.01297653 -0.02871885 0.00000000 0.00000000
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40 0.00000000 0.00000000 0.00000000 -0.00253155 0.03381245
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41 -0.02040174 0.01527855 -0.02053845 0.00000000 0.00000000
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42 0.00054056 -0.00059568 0.00075964 0.00000000 0.00000000
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43 0.00000000 0.00000000 0.00000000 0.01663645 -0.00469261
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44 -0.02090015 -0.01292192 0.02852482 0.00000000 0.00000000
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45 -0.15240964 -0.08086564 0.11106063 0.00000000 0.00000000
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46 0.00000000 0.00000000 0.00000000 -0.00303593 0.01501343
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47 0.08009347 -0.02229714 0.00599127 0.00000000 0.00000000
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48 -0.00318309 0.00117830 0.00471680 0.00000000 0.00000000
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49 0.00000000 0.00000000 0.00000000 0.00162199 -0.00430968
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50 0.02551081 0.03305932 -0.05096382 0.00000000 0.00000000
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51 -0.00190169 -0.00033342 0.00168419 0.00000000 0.00000000
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52 0.07997804 -0.02222415 -0.01188694 0.00000000 0.00000000
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53 0.58857226 -0.15909278 -0.20751473 0.00000000 0.00000000
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54 0.12083965 -0.07147563 0.19735887 0.00000000 0.00000000
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55 -0.44653309 -0.01726989 -0.10955975 0.00000000 0.00000000
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58 -0.31057642 0.04551262 0.10191832 0.00000000 0.00000000
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62 0.00000000 0.00000000 0.00000000 0.01507021 0.03967355
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63 0.02934742 0.07315600 0.07494521 0.00000000 0.00000000
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64 0.00770948 -0.01720984 -0.02084783 0.00000000 0.00000000
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80 0.44653309 -0.01726989 0.10955975 0.00000000 0.00000000
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85 -0.12205190 -0.08933565 0.11492409 0.00000000 0.00000000
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87 0.00000000 0.00000000 0.00000000 0.01507021 -0.03967355
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88 -0.02934742 0.07315600 -0.07494521 0.00000000 0.00000000
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89 0.00770948 0.01720984 -0.02084783 0.00000000 0.00000000
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90 0.00000000 0.00000000 0.00000000 0.02164819 -0.01822767
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91 -0.01506078 0.01261571 -0.02279424 0.00000000 0.00000000
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92 0.00021867 -0.00032104 -0.00009034 0.00000000 0.00000000
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94 -0.01096285 -0.01935135 0.02129821 0.00000000 0.00000000
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96 0.00000000 0.00000000 0.00000000 0.00651403 -0.00906140
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97 0.01305632 -0.05303928 0.06717415 0.00000000 0.00000000
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99 0.00000000 0.00000000 0.00000000 -0.00225036 0.00248014
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101 -0.25942033 0.25889157 0.38701450 0.00000000 0.00000000
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103 -0.03925895 0.07221146 0.00357422 0.00000000 0.00000000
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104 0.00611536 0.00123096 0.00436405 0.00000000 0.00000000
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105 0.00000000 0.00000000 0.00000000 0.01092749 0.00854605
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107 -0.03316389 0.00170217 -0.00112328 0.00000000 0.00000000
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109 0.03291551 -0.03954302 -0.04950539 0.00000000 0.00000000
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115 -0.00747894 -0.00874870 0.00796801 0.00000000 0.00000000
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123 0.00000000 0.00000000 0.00000000 0.00850359 0.01155091
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124 -0.00144887 0.01201392 0.00430731 0.00000000 0.00000000
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125 0.01912040 -0.00265892 0.01612558 0.00000000 0.00000000
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126 0.00000000 0.00000000 0.00000000 0.00269007 0.00817653
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129 -0.03204154 -0.31184936 0.17725434 0.00000000 0.00000000
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141 0.00000000 0.00000000 0.00000000 0.00815783 0.01218221
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142 0.00895269 0.00027797 0.00083917 0.00000000 0.00000000
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16 17 18 19 20
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1 -0.00245715 0.00051645 -0.00241195 0.00089069 0.00097958
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2 0.01947802 -0.00116807 -0.04946637 -0.00341561 -0.03615454
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3 0.17007840 0.41894874 -2.15437440 -0.61588640 -0.37452454
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4 -1.53053046 -1.42182851 5.05481107 -1.34576031 2.72511088
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5 -0.01495046 -0.00664704 -0.00166435 -0.00271152 -0.01919476
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6 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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7 0.04536797 0.01625246 -0.04679525 -0.01334784 -0.03018436
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8 -0.01149924 -0.25529592 -0.31208840 -0.20170368 0.15890799
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9 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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10 0.03316233 -0.09367211 0.23061925 0.14908062 -0.15584991
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11 -1.86789212 5.28753018 1.94726351 -1.71619171 3.33037685
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12 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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13 1.62779258 1.06323849 -1.55858113 -1.24747106 -3.13849529
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14 0.00183442 0.00560448 -0.00153973 0.00137633 0.00068214
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15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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16 -0.00042893 -0.00460982 -0.00173287 -0.00062428 -0.00233857
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17 -0.00052576 -0.00225629 -0.00085869 -0.00041984 -0.00089145
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18 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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19 -0.00165050 0.00041963 0.00579478 -0.00020126 0.00378904
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20 -0.18677007 0.11002514 -0.50629401 -0.02848327 0.28632583
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21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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22 -0.01763975 0.17811914 0.20116503 0.15951192 0.00268113
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23 -0.03096076 0.00753701 -0.09829327 0.00526560 -0.00938524
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24 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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25 0.17224202 0.00373030 -0.33911753 -0.12391787 -0.31811124
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26 -0.00245715 -0.00051645 0.00241195 0.00089069 0.00097958
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27 0.01947802 0.00116807 0.04946637 -0.00341561 -0.03615454
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28 0.17007840 -0.41894877 2.15437439 -0.61588638 -0.37452451
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29 -1.53053048 1.42182850 -5.05481109 -1.34576034 2.72511097
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30 0.01495046 -0.00664704 -0.00166435 0.00271152 0.01919476
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31 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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32 -0.04536797 0.01625246 -0.04679525 0.01334784 0.03018436
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33 0.01149925 -0.25529591 -0.31208839 0.20170368 -0.15890801
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34 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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35 -0.03316232 -0.09367212 0.23061924 -0.14908061 0.15584991
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36 1.86789214 5.28753018 1.94726352 1.71619172 -3.33037686
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37 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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38 -1.62779258 1.06323849 -1.55858114 1.24747106 3.13849530
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39 0.00183442 -0.00560448 0.00153973 0.00137633 0.00068214
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40 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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41 -0.00042893 0.00460982 0.00173287 -0.00062428 -0.00233857
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42 -0.00052576 0.00225629 0.00085869 -0.00041984 -0.00089145
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43 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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44 -0.00165050 -0.00041963 -0.00579478 -0.00020126 0.00378904
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45 -0.18677008 -0.11002515 0.50629401 -0.02848327 0.28632583
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46 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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47 -0.01763975 -0.17811914 -0.20116502 0.15951192 0.00268113
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48 -0.03096076 -0.00753701 0.09829327 0.00526560 -0.00938524
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49 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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50 0.17224202 -0.00373030 0.33911753 -0.12391786 -0.31811124
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51 -0.00930026 0.00628016 -0.00490094 -0.00032195 -0.00856272
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52 0.03138845 0.08731728 0.00883341 0.00111279 -0.00218192
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53 1.26813037 1.03554713 0.96265755 0.48304866 -0.11726844
|
|
54 5.03911594 -5.23986510 -5.47044929 0.64952526 -3.73985774
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55 0.04530736 0.03943628 -0.00223001 0.02190694 0.01815043
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56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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57 -0.01603020 0.00285012 -0.05320146 0.04845382 -0.01707150
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58 0.35615765 0.21397389 -0.81340286 -0.08718799 0.13193859
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59 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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60 0.07404947 0.03482926 -0.08681222 0.45200467 -0.43243070
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61 0.01287779 2.85635995 1.39602266 1.64154728 1.58826439
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62 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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63 0.34012818 -0.83974119 -1.35629747 2.89992578 -1.55254887
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64 -0.00870277 -0.00309683 0.00051897 0.00084671 -0.00487466
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65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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66 -0.00132560 0.00138875 0.00200942 0.00035533 0.00614598
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67 0.00101964 -0.00051481 -0.00286964 -0.00053043 -0.00162340
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68 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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69 -0.00355450 -0.00036885 0.00310534 0.00062182 0.00177406
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70 0.13218767 0.21366229 0.11282208 0.24106115 0.01262920
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71 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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72 0.01008294 0.07575009 -0.09979728 0.11104846 0.02782943
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73 -0.01552506 0.11238459 0.02287997 0.02424802 -0.00578250
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74 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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75 0.21089897 0.11237503 -0.04207530 -0.13769734 -0.07900875
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76 -0.00930026 -0.00628016 0.00490094 -0.00032195 -0.00856272
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77 0.03138845 -0.08731728 -0.00883341 0.00111279 -0.00218192
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|
78 1.26813039 -1.03554710 -0.96265753 0.48304865 -0.11726848
|
|
79 5.03911598 5.23986511 5.47044931 0.64952528 -3.73985782
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80 -0.04530736 0.03943628 -0.00223001 -0.02190694 -0.01815043
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81 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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82 0.01603020 0.00285012 -0.05320146 -0.04845382 0.01707150
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|
83 -0.35615764 0.21397390 -0.81340285 0.08718798 -0.13193860
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84 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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85 -0.07404947 0.03482925 -0.08681223 -0.45200467 0.43243070
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|
86 -0.01287778 2.85635995 1.39602267 -1.64154727 -1.58826441
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87 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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|
88 -0.34012818 -0.83974119 -1.35629748 -2.89992578 1.55254887
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|
89 -0.00870277 0.00309683 -0.00051897 0.00084671 -0.00487466
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90 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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91 -0.00132560 -0.00138875 -0.00200942 0.00035533 0.00614598
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|
92 0.00101964 0.00051481 0.00286964 -0.00053043 -0.00162340
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93 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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94 -0.00355450 0.00036885 -0.00310534 0.00062182 0.00177406
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95 0.13218767 -0.21366228 -0.11282207 0.24106114 0.01262919
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96 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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97 0.01008294 -0.07575009 0.09979728 0.11104846 0.02782943
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|
98 -0.01552506 -0.11238459 -0.02287997 0.02424802 -0.00578250
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99 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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100 0.21089897 -0.11237503 0.04207530 -0.13769734 -0.07900876
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|
101 0.03509264 0.00023893 0.00550820 -0.01723686 -0.00574718
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102 -0.59561608 0.07749049 0.90434403 0.34655935 1.15683761
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|
103 -1.36241400 -1.14306693 2.39189237 1.15132713 5.82324831
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104 -0.00124830 0.00025962 -0.00246121 -0.00252208 0.00116510
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105 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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106 -0.00350660 0.00150714 0.00676177 0.00062517 0.00357483
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|
107 -0.02568414 -0.11945071 -0.07448317 -0.04598125 0.02593517
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108 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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109 0.10186065 -0.02892500 -0.21840563 -0.05291513 -0.22471250
|
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110 0.03509264 -0.00023893 -0.00550820 -0.01723686 -0.00574718
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111 -0.59561608 -0.07749049 -0.90434403 0.34655935 1.15683759
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112 -1.36241400 1.14306692 -2.39189238 1.15132713 5.82324831
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113 0.00124830 0.00025962 -0.00246121 0.00252208 -0.00116510
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114 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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115 0.00350660 0.00150714 0.00676177 -0.00062517 -0.00357483
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116 0.02568414 -0.11945071 -0.07448317 0.04598125 -0.02593517
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117 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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118 -0.10186065 -0.02892500 -0.21840563 0.05291513 0.22471250
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119 0.02197841 0.01231136 0.01300030 -0.01373989 -0.00041910
|
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120 -0.89359314 -0.21078318 -0.15088814 1.02652762 -0.41103759
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|
121 -0.49850940 -2.05025815 -2.62543469 3.97109323 -4.09849834
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|
122 -0.00067005 0.00086371 -0.00184722 0.00466887 -0.00032244
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123 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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124 0.00453222 0.00497567 0.00085046 -0.00006093 0.00051261
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125 0.02429495 -0.00900100 0.04278144 -0.05595654 -0.02562667
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126 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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127 -0.21509431 -0.07603329 -0.05444648 0.20178390 -0.14843896
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128 0.02197841 -0.01231136 -0.01300030 -0.01373989 -0.00041910
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129 -0.89359314 0.21078318 0.15088814 1.02652762 -0.41103758
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130 -0.49850939 2.05025816 2.62543470 3.97109324 -4.09849835
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131 0.00067005 0.00086371 -0.00184722 -0.00466887 0.00032244
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132 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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133 -0.00453222 0.00497567 0.00085046 0.00006093 -0.00051261
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134 -0.02429495 -0.00900100 0.04278144 0.05595654 0.02562667
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135 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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136 0.21509431 -0.07603329 -0.05444648 -0.20178390 0.14843895
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137 0.00615347 0.01426678 -0.00047553 0.00968456 0.01615341
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138 -1.23844680 -0.94707933 0.90848385 -0.95204624 0.17682112
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139 -1.09820028 -3.15665200 0.48940707 -4.74098751 -1.20871532
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140 -0.00271019 -0.00467384 0.00060420 -0.00078291 -0.00304318
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141 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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142 -0.00409261 -0.00185038 -0.00071192 0.00108910 -0.00064076
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143 0.24064194 0.19421512 -0.20803697 0.11652104 -0.05672085
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144 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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145 0.17628401 0.14922585 -0.08051394 0.16188740 0.08572471
|
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146 0.00615347 -0.01426678 0.00047553 0.00968456 0.01615341
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147 -1.23844680 0.94707932 -0.90848385 -0.95204624 0.17682113
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8 0.00000000 0.39917556 0.00000000 1.19982792 0.00000000
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9 0.22174213 0.00000000 0.14331970 0.00000000 0.02034820
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11 0.00000000 2.93969105 0.00000000 2.40312751 0.00000000
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20 0.00000000 -0.09901537 0.00000000 0.44771370 0.00000000
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21 -0.00833496 0.00000000 0.03351219 0.00000000 0.02630225
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23 0.00000000 0.09140988 0.00000000 -0.13613128 0.00000000
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24 -0.00076708 0.00000000 0.03092928 0.00000000 -0.01512700
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26 0.00000000 -0.00921792 0.00000000 0.02172663 0.00000000
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27 0.00000000 -0.05847059 0.00000000 0.00520663 0.00000000
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28 0.00000000 -0.13826712 0.00000000 -2.06635694 0.00000000
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29 0.00000000 13.00284656 0.00000000 -37.54648126 0.00000000
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30 0.00000000 -0.01146243 0.00000000 0.00692450 0.00000000
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31 0.28498069 0.00000000 -0.15855735 0.00000000 -0.07822654
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32 0.00000000 0.01926529 0.00000000 0.00474181 0.00000000
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33 0.00000000 0.39917558 0.00000000 1.19982790 0.00000000
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34 0.22174213 0.00000000 -0.14331970 0.00000000 0.02034820
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35 0.00000000 0.41336792 0.00000000 0.18186690 0.00000000
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36 0.00000000 2.93969103 0.00000000 2.40312770 0.00000000
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37 0.63798867 0.00000000 -2.45435526 0.00000000 -0.41875460
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38 0.00000000 7.10197267 0.00000000 -7.77212580 0.00000000
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39 0.00000000 -0.00068176 0.00000000 0.00574926 0.00000000
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40 0.02594646 0.00000000 0.00113027 0.00000000 -0.02162786
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41 0.00000000 0.00434770 0.00000000 0.00701748 0.00000000
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42 0.00000000 -0.00154016 0.00000000 -0.00229241 0.00000000
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43 0.00265241 0.00000000 0.01250874 0.00000000 0.00346162
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44 0.00000000 0.00404982 0.00000000 0.00645800 0.00000000
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45 0.00000000 0.09901536 0.00000000 -0.44771368 0.00000000
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46 0.00833496 0.00000000 0.03351219 0.00000000 -0.02630225
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47 0.00000000 0.29911936 0.00000000 0.25738723 0.00000000
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48 0.00000000 -0.09140988 0.00000000 0.13613129 0.00000000
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49 0.00076708 0.00000000 0.03092928 0.00000000 0.01512700
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50 0.00000000 -0.25096020 0.00000000 -0.17829877 0.00000000
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51 0.00000000 0.00357674 0.00000000 0.00699912 0.00000000
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52 0.00000000 0.01520152 0.00000000 0.01458704 0.00000000
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53 0.00000000 0.43632125 0.00000000 -2.94303077 0.00000000
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54 0.00000000 4.97217205 0.00000000 -22.52301567 0.00000000
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55 0.00000000 -0.00751500 0.00000000 -0.01323150 0.00000000
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56 -0.26713592 0.00000000 -0.02821497 0.00000000 0.32624521
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57 0.00000000 -0.01977660 0.00000000 0.02522346 0.00000000
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58 0.00000000 0.16179331 0.00000000 0.70081522 0.00000000
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59 -0.18877121 0.00000000 -0.05756160 0.00000000 0.24744516
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60 0.00000000 -0.36541873 0.00000000 -0.52309462 0.00000000
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61 0.00000000 -2.87006429 0.00000000 8.42310663 0.00000000
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62 -1.11025718 0.00000000 -1.49078823 0.00000000 -0.20081702
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63 0.00000000 -4.26636417 0.00000000 -1.76126817 0.00000000
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64 0.00000000 0.00114776 0.00000000 -0.00101657 0.00000000
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65 -0.01772609 0.00000000 -0.01003884 0.00000000 0.00762745
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66 0.00000000 0.00024736 0.00000000 -0.00323607 0.00000000
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67 0.00000000 0.00080475 0.00000000 -0.00215090 0.00000000
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68 0.00530185 0.00000000 0.01255633 0.00000000 -0.00071191
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69 0.00000000 -0.00170508 0.00000000 0.00369030 0.00000000
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70 0.00000000 -0.09956430 0.00000000 -0.27788699 0.00000000
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71 -0.01583619 0.00000000 -0.00412297 0.00000000 -0.01110779
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72 0.00000000 -0.13998339 0.00000000 0.10358168 0.00000000
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73 0.00000000 0.03358224 0.00000000 -0.03556426 0.00000000
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74 -0.00090095 0.00000000 -0.02903977 0.00000000 -0.00452877
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75 0.00000000 0.31956892 0.00000000 -0.41388397 0.00000000
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76 0.00000000 -0.00357674 0.00000000 -0.00699912 0.00000000
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77 0.00000000 -0.01520152 0.00000000 -0.01458704 0.00000000
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78 0.00000000 -0.43632121 0.00000000 2.94303075 0.00000000
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79 0.00000000 -4.97217207 0.00000000 22.52301604 0.00000000
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80 0.00000000 -0.00751500 0.00000000 -0.01323150 0.00000000
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81 -0.26713592 0.00000000 0.02821497 0.00000000 0.32624521
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82 0.00000000 -0.01977660 0.00000000 0.02522346 0.00000000
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83 0.00000000 0.16179333 0.00000000 0.70081519 0.00000000
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84 -0.18877121 0.00000000 0.05756160 0.00000000 0.24744516
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85 0.00000000 -0.36541874 0.00000000 -0.52309461 0.00000000
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86 0.00000000 -2.87006430 0.00000000 8.42310673 0.00000000
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87 -1.11025718 0.00000000 1.49078823 0.00000000 -0.20081702
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88 0.00000000 -4.26636417 0.00000000 -1.76126827 0.00000000
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89 0.00000000 -0.00114776 0.00000000 0.00101657 0.00000000
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90 0.01772609 0.00000000 -0.01003884 0.00000000 -0.00762745
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91 0.00000000 -0.00024736 0.00000000 0.00323607 0.00000000
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92 0.00000000 -0.00080476 0.00000000 0.00215090 0.00000000
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93 -0.00530185 0.00000000 0.01255633 0.00000000 0.00071191
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94 0.00000000 0.00170508 0.00000000 -0.00369030 0.00000000
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95 0.00000000 0.09956431 0.00000000 0.27788699 0.00000000
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96 0.01583619 0.00000000 -0.00412297 0.00000000 0.01110779
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97 0.00000000 0.13998339 0.00000000 -0.10358167 0.00000000
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98 0.00000000 -0.03358223 0.00000000 0.03556426 0.00000000
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99 0.00090095 0.00000000 -0.02903977 0.00000000 0.00452877
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100 0.00000000 -0.31956892 0.00000000 0.41388397 0.00000000
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101 0.00000000 -0.00178574 0.00000000 -0.01744431 0.00000000
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102 0.00000000 -1.07665481 0.00000000 -1.60898982 0.00000000
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103 0.00000000 -9.51186289 0.00000000 4.72513130 0.00000000
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104 0.00000000 0.00080901 0.00000000 -0.00376326 0.00000000
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105 0.00719200 0.00000000 0.01462981 0.00000000 -0.01045476
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106 0.00000000 -0.00296189 0.00000000 -0.00266270 0.00000000
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107 0.00000000 0.04048792 0.00000000 -0.02209237 0.00000000
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108 0.00678217 0.00000000 -0.08809950 0.00000000 0.02218550
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109 0.00000000 0.21351659 0.00000000 0.38314974 0.00000000
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110 0.00000000 0.00178574 0.00000000 0.01744431 0.00000000
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111 0.00000000 1.07665482 0.00000000 1.60898985 0.00000000
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112 0.00000000 9.51186290 0.00000000 -4.72513138 0.00000000
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113 0.00000000 0.00080901 0.00000000 -0.00376326 0.00000000
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114 0.00719200 0.00000000 -0.01462981 0.00000000 -0.01045476
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115 0.00000000 -0.00296189 0.00000000 -0.00266270 0.00000000
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116 0.00000000 0.04048792 0.00000000 -0.02209237 0.00000000
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117 0.00678217 0.00000000 0.08809950 0.00000000 0.02218550
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118 0.00000000 0.21351659 0.00000000 0.38314975 0.00000000
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119 0.00000000 -0.00377029 0.00000000 -0.03422638 0.00000000
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120 0.00000000 -1.57680060 0.00000000 0.97470259 0.00000000
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121 0.00000000 -7.43967118 0.00000000 -2.41015524 0.00000000
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122 0.00000000 -0.00215812 0.00000000 0.00403580 0.00000000
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123 -0.01498337 0.00000000 -0.01156539 0.00000000 0.00187710
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124 0.00000000 -0.00197851 0.00000000 -0.00422570 0.00000000
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125 0.00000000 0.00506586 0.00000000 -0.04908348 0.00000000
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126 0.02629415 0.00000000 0.03562872 0.00000000 0.09017697
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127 0.00000000 -0.30740208 0.00000000 0.18572818 0.00000000
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128 0.00000000 0.00377029 0.00000000 0.03422638 0.00000000
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129 0.00000000 1.57680060 0.00000000 -0.97470260 0.00000000
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130 0.00000000 7.43967117 0.00000000 2.41015532 0.00000000
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131 0.00000000 -0.00215812 0.00000000 0.00403580 0.00000000
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132 -0.01498337 0.00000000 0.01156539 0.00000000 0.00187710
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133 0.00000000 -0.00197851 0.00000000 -0.00422570 0.00000000
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134 0.00000000 0.00506586 0.00000000 -0.04908349 0.00000000
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135 0.02629415 0.00000000 -0.03562872 0.00000000 0.09017697
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136 0.00000000 -0.30740207 0.00000000 0.18572818 0.00000000
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137 0.00000000 0.00967280 0.00000000 -0.00419904 0.00000000
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138 0.00000000 0.35086206 0.00000000 1.13685337 0.00000000
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139 0.00000000 6.95135273 0.00000000 -2.80530863 0.00000000
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140 0.00000000 0.00129331 0.00000000 -0.00075836 0.00000000
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141 -0.01594462 0.00000000 -0.00617230 0.00000000 0.00249533
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142 0.00000000 -0.00386543 0.00000000 -0.00571518 0.00000000
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143 0.00000000 -0.00665967 0.00000000 -0.32171498 0.00000000
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144 0.02906279 0.00000000 0.07228790 0.00000000 0.11792724
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145 0.00000000 -0.04429370 0.00000000 -0.01280465 0.00000000
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146 0.00000000 -0.00967280 0.00000000 0.00419904 0.00000000
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147 0.00000000 -0.35086206 0.00000000 -1.13685341 0.00000000
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148 0.00000000 -6.95135273 0.00000000 2.80530866 0.00000000
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149 0.00000000 0.00129331 0.00000000 -0.00075836 0.00000000
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150 -0.01594462 0.00000000 0.00617230 0.00000000 0.00249533
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26 27 28 29 30
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1 -0.01779035 -0.00182111 0.00000000 -0.01875448 0.00787869
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2 -0.08771300 0.00035922 0.00000000 0.05216159 -0.03827702
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3 -1.98079265 0.26273223 0.00000000 -1.34362020 7.62208086
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4 -10.58177374 2.03677523 0.00000000 18.55093437 -8.57195709
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5 -0.00495655 -0.02279565 0.00000000 0.01069833 0.02608282
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6 0.00000000 0.00000000 -0.07827261 0.00000000 0.00000000
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7 0.07751830 0.01302380 0.00000000 0.13541268 -0.14309053
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8 -0.56811076 0.58029617 0.00000000 0.02355757 1.29681910
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9 0.00000000 0.00000000 -0.05928543 0.00000000 0.00000000
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10 0.51416161 -0.01466428 0.00000000 0.02195554 -0.66207439
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11 -3.16183542 -15.66947861 0.00000000 12.24566987 -1.52749631
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12 0.00000000 0.00000000 1.97813922 0.00000000 0.00000000
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13 -2.45284291 -2.67977161 0.00000000 -9.12017037 4.07588780
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14 -0.01697934 -0.00039431 0.00000000 -0.00888756 -0.01638196
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15 0.00000000 0.00000000 0.00069715 0.00000000 0.00000000
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16 -0.00019991 0.00200216 0.00000000 0.00057338 -0.00578831
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17 0.00543993 0.00170172 0.00000000 -0.00728496 0.00319607
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18 0.00000000 0.00000000 0.00750178 0.00000000 0.00000000
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19 0.00892880 -0.00909657 0.00000000 0.01231031 0.00122521
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20 0.45521579 0.07136258 0.00000000 0.47450574 1.78691954
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21 0.00000000 0.00000000 -0.06501721 0.00000000 0.00000000
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22 0.03988243 -0.44242983 0.00000000 0.10197314 -0.62593599
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23 -0.09464574 0.00021886 0.00000000 -0.20170388 0.33707801
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24 0.00000000 0.00000000 0.01139332 0.00000000 0.00000000
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25 -1.20192081 0.14286581 0.00000000 -0.88294641 1.27471736
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26 -0.01779035 0.00182111 0.00000000 -0.01875448 -0.00787869
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27 -0.08771300 -0.00035922 0.00000000 0.05216159 0.03827702
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28 -1.98079262 -0.26273213 0.00000000 -1.34362028 -7.62208077
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29 -10.58177341 -2.03677507 0.00000000 18.55093478 8.57195669
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30 0.00495655 -0.02279565 0.00000000 -0.01069833 0.02608282
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31 0.00000000 0.00000000 0.07827261 0.00000000 0.00000000
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32 -0.07751830 0.01302380 0.00000000 -0.13541269 -0.14309052
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33 0.56811075 0.58029612 0.00000000 -0.02355759 1.29681907
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34 0.00000000 0.00000000 0.05928543 0.00000000 0.00000000
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35 -0.51416161 -0.01466425 0.00000000 -0.02195555 -0.66207437
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36 3.16183545 -15.66947872 0.00000000 -12.24566987 -1.52749604
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37 0.00000000 0.00000000 -1.97813922 0.00000000 0.00000000
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38 2.45284299 -2.67977154 0.00000000 9.12017051 4.07588759
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39 -0.01697934 0.00039431 0.00000000 -0.00888756 0.01638196
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40 0.00000000 0.00000000 0.00069715 0.00000000 0.00000000
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41 -0.00019991 -0.00200216 0.00000000 0.00057338 0.00578831
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42 0.00543993 -0.00170172 0.00000000 -0.00728496 -0.00319607
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43 0.00000000 0.00000000 0.00750178 0.00000000 0.00000000
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44 0.00892880 0.00909657 0.00000000 0.01231031 -0.00122521
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45 0.45521580 -0.07136255 0.00000000 0.47450572 -1.78691955
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46 0.00000000 0.00000000 -0.06501721 0.00000000 0.00000000
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47 0.03988242 0.44242982 0.00000000 0.10197314 0.62593598
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48 -0.09464574 -0.00021886 0.00000000 -0.20170388 -0.33707801
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49 0.00000000 0.00000000 0.01139332 0.00000000 0.00000000
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50 -1.20192081 -0.14286581 0.00000000 -0.88294643 -1.27471733
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51 -0.01641748 -0.01917166 0.00000000 0.01023950 0.01785093
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52 -0.04776797 0.09896265 0.00000000 0.07267237 0.07685158
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53 0.95559335 -2.42829102 0.00000000 -1.68466731 -3.45588659
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54 7.59572070 20.31717922 0.00000000 -23.11126199 8.02400347
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55 0.05484872 0.08022004 0.00000000 0.05970834 -0.06011933
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56 0.00000000 0.00000000 -0.11574450 0.00000000 0.00000000
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57 -0.02338289 -0.01351180 0.00000000 -0.01741458 -0.12415970
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58 -0.63517731 0.10501718 0.00000000 -0.52625110 2.75822457
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59 0.00000000 0.00000000 -0.13077195 0.00000000 0.00000000
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60 -0.42031198 -0.07273317 0.00000000 -0.54593373 -0.14267929
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61 -3.21022788 -7.26858945 0.00000000 5.40215224 -0.49813187
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62 0.00000000 0.00000000 0.17664672 0.00000000 0.00000000
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63 3.26186441 3.42674507 0.00000000 -3.86712834 1.29050958
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64 -0.00595531 0.00501981 0.00000000 0.01050244 0.00313702
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65 0.00000000 0.00000000 0.00688530 0.00000000 0.00000000
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66 -0.00805573 -0.00260120 0.00000000 -0.00915725 0.00155238
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67 0.01145088 -0.00075915 0.00000000 -0.01043321 0.00416839
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68 0.00000000 0.00000000 0.00640341 0.00000000 0.00000000
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69 -0.00997540 -0.00150647 0.00000000 0.01066588 -0.01092120
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70 0.43050776 -0.53056720 0.00000000 -0.03264142 -0.36107078
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71 0.00000000 0.00000000 0.01392096 0.00000000 0.00000000
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72 0.34310926 -0.11390374 0.00000000 -0.01938054 0.37324063
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73 -0.05203922 -0.32569024 0.00000000 0.07464350 -0.04065210
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74 0.00000000 0.00000000 -0.04238634 0.00000000 0.00000000
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75 0.03118007 -0.30168277 0.00000000 -0.41993715 -0.03407239
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76 -0.01641748 0.01917166 0.00000000 0.01023950 -0.01785093
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77 -0.04776797 -0.09896265 0.00000000 0.07267237 -0.07685159
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78 0.95559332 2.42829087 0.00000000 -1.68466739 3.45588657
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79 7.59572059 -20.31717942 0.00000000 -23.11126226 -8.02400295
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80 -0.05484872 0.08022004 0.00000000 -0.05970834 -0.06011933
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81 0.00000000 0.00000000 0.11574450 0.00000000 0.00000000
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82 0.02338289 -0.01351180 0.00000000 0.01741458 -0.12415970
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83 0.63517729 0.10501713 0.00000000 0.52625113 2.75822454
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84 0.00000000 0.00000000 0.13077195 0.00000000 0.00000000
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85 0.42031198 -0.07273315 0.00000000 0.54593374 -0.14267930
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86 3.21022782 -7.26858948 0.00000000 -5.40215223 -0.49813174
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87 0.00000000 0.00000000 -0.17664672 0.00000000 0.00000000
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|
88 -3.26186440 3.42674510 0.00000000 3.86712835 1.29050951
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|
89 -0.00595531 -0.00501981 0.00000000 0.01050244 -0.00313702
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90 0.00000000 0.00000000 0.00688530 0.00000000 0.00000000
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|
91 -0.00805573 0.00260120 0.00000000 -0.00915725 -0.00155238
|
|
92 0.01145088 0.00075915 0.00000000 -0.01043321 -0.00416839
|
|
93 0.00000000 0.00000000 0.00640341 0.00000000 0.00000000
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94 -0.00997540 0.00150647 0.00000000 0.01066588 0.01092120
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|
95 0.43050776 0.53056717 0.00000000 -0.03264144 0.36107077
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96 0.00000000 0.00000000 0.01392096 0.00000000 0.00000000
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97 0.34310926 0.11390375 0.00000000 -0.01938055 -0.37324063
|
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98 -0.05203922 0.32569024 0.00000000 0.07464349 0.04065209
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99 0.00000000 0.00000000 -0.04238634 0.00000000 0.00000000
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64 0.02207848 -0.00211423 0.00000000 -0.01230492 -0.00184139
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86 4.56234612 1.89385299 0.00000000 2.23202525 4.00279222
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87 0.00000000 0.00000000 2.14322030 0.00000000 0.00000000
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88 -0.26155828 5.89437272 0.00000000 6.64247935 8.75454963
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89 0.02207848 -0.00211423 0.00000000 -0.01230492 0.00184139
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90 0.00000000 0.00000000 0.00024311 0.00000000 0.00000000
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95 -0.64146164 -0.43753603 0.00000000 -0.51056805 -0.47537592
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99 0.00000000 0.00000000 -0.02149393 0.00000000 0.00000000
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101 0.03727935 -0.01763919 0.00000000 -0.08062728 0.05844357
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102 0.10228778 0.47149592 0.00000000 -2.47933884 2.92550024
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103 -3.40189091 0.99788779 0.00000000 -0.93431021 9.99292658
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104 0.00095013 0.00060743 0.00000000 0.00677100 -0.00289615
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105 0.00000000 0.00000000 -0.00395153 0.00000000 0.00000000
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109 -0.00557590 -0.14095146 0.00000000 0.48100314 -0.61826187
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110 0.03727935 -0.01763919 0.00000000 -0.08062728 -0.05844357
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113 -0.00095013 -0.00060743 0.00000000 -0.00677100 -0.00289615
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114 0.00000000 0.00000000 -0.00395153 0.00000000 0.00000000
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116 0.04096135 -0.25284164 0.00000000 0.41391968 -0.14421830
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117 0.00000000 0.00000000 0.11644454 0.00000000 0.00000000
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119 0.05908893 -0.10587672 0.00000000 0.00492556 0.04961279
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120 3.06692172 -3.69640179 0.00000000 0.21396431 2.72865174
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121 2.95948080 -6.22300199 0.00000000 -2.34436100 8.52162253
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122 -0.00290032 -0.00447501 0.00000000 0.00080147 -0.00291851
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123 0.00000000 0.00000000 0.00040513 0.00000000 0.00000000
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125 -0.05989481 0.12100142 0.00000000 -0.07284510 0.02606028
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126 0.00000000 0.00000000 -0.13037747 0.00000000 0.00000000
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127 0.80303887 -0.82944088 0.00000000 0.18435871 0.55595956
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128 0.05908893 -0.10587672 0.00000000 0.00492556 -0.04961279
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129 3.06692170 -3.69640179 0.00000000 0.21396438 -2.72865174
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130 2.95948080 -6.22300199 0.00000000 -2.34436097 -8.52162254
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131 0.00290032 0.00447501 0.00000000 -0.00080147 -0.00291851
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132 0.00000000 0.00000000 0.00040513 0.00000000 0.00000000
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133 0.00083871 0.01269819 0.00000000 0.00995718 0.01650267
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134 0.05989481 -0.12100142 0.00000000 0.07284510 0.02606028
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137 0.08373827 0.07656606 0.00000000 -0.03326899 -0.02724997
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138 3.60830700 1.92698289 0.00000000 1.08503868 -2.08517137
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140 -0.00805758 -0.00988380 0.00000000 -0.00812324 0.00717920
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147 3.60830700 1.92698289 0.00000000 1.08503872 2.08517137
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148 3.78975474 4.88412083 0.00000000 2.20165268 7.69512171
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149 0.00805758 0.00988380 0.00000000 0.00812324 0.00717920
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150 0.00000000 0.00000000 0.00215802 0.00000000 0.00000000
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153 0.00000000 0.00000000 -0.12863830 0.00000000 0.00000000
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36 37 38 39 40
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1 -0.03916535 -0.05187997 0.00000000 0.03267162 0.02999501
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2 -0.16022132 -0.25871709 0.00000000 0.23088126 0.16122732
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3 -6.42093792 -0.12890853 0.00000000 -9.20731182 9.68902413
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4 5.41142976 23.32390241 0.00000000 -76.00745102 -4.68035794
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5 -0.06279314 -0.01272099 0.00000000 0.02153914 0.00500409
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6 0.00000000 0.00000000 -0.44030242 0.00000000 0.00000000
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7 -0.02874830 -0.02347825 0.00000000 -0.03563316 0.14719896
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8 3.89637509 -0.43148022 0.00000000 -0.95595912 1.70704380
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9 0.00000000 0.00000000 -0.33632108 0.00000000 0.00000000
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10 1.44668089 0.09667932 0.00000000 0.10675163 -0.91359384
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11 -10.27934410 6.42019968 0.00000000 -9.28930195 -16.07964846
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12 0.00000000 0.00000000 1.90836890 0.00000000 0.00000000
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14 -0.00912308 -0.01600757 0.00000000 0.01184627 0.00142277
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17 0.01324678 0.02650570 0.00000000 -0.01234703 0.02456454
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20 -1.33555690 -1.17501750 0.00000000 -1.81820005 2.35991923
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21 0.00000000 0.00000000 0.08476156 0.00000000 0.00000000
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22 -1.35569208 -0.07456599 0.00000000 0.26293890 -0.78114854
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26 0.03916535 -0.05187997 0.00000000 -0.03267162 -0.02999501
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27 0.16022132 -0.25871710 0.00000000 -0.23088126 -0.16122732
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28 6.42093799 -0.12890838 0.00000000 9.20731169 -9.68902391
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29 -5.41142970 23.32390343 0.00000000 76.00745099 4.68035806
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30 -0.06279314 0.01272099 0.00000000 0.02153914 0.00500409
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31 0.00000000 0.00000000 0.44030242 0.00000000 0.00000000
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32 -0.02874830 0.02347825 0.00000000 -0.03563316 0.14719896
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33 3.89637506 0.43148019 0.00000000 -0.95595908 1.70704368
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34 0.00000000 0.00000000 0.33632108 0.00000000 0.00000000
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35 1.44668091 -0.09667932 0.00000000 0.10675161 -0.91359379
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|
|
137 1.62251010 -0.16479566 0.39343902 -1.84296729 1.93679639
|
|
138 -0.59261941 -4.44529088 5.70527006 3.44551100 -0.91902779
|
|
139 0.27863876 -0.41516958 0.98890203 0.35132515 0.27851024
|
|
140 -0.83822420 -0.33353773 0.22915667 0.62280795 -0.52867269
|
|
141 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
142 -0.57584287 0.20306307 -0.28750731 0.47110073 -0.47273257
|
|
143 0.44927817 1.00540892 -1.43399164 -0.89715045 0.20700765
|
|
144 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
145 -0.07235965 0.58473243 -0.70520879 -0.50183116 0.17686520
|
|
146 1.62251010 -0.16479566 -0.39343902 1.84296729 1.93679639
|
|
147 -0.59261941 -4.44529088 -5.70527006 -3.44551100 -0.91902779
|
|
148 0.27863876 -0.41516958 -0.98890203 -0.35132515 0.27851024
|
|
149 0.83822420 0.33353773 0.22915667 0.62280795 0.52867269
|
|
150 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
151 0.57584287 -0.20306307 -0.28750731 0.47110073 0.47273257
|
|
152 -0.44927817 -1.00540892 -1.43399164 -0.89715045 -0.20700765
|
|
153 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
154 0.07235965 -0.58473243 -0.70520879 -0.50183116 -0.17686520
|
|
151 152 153 154
|
|
1 0.92591093 -2.07733446 0.05310166 -2.56289441
|
|
2 2.47709115 -5.69942584 0.17106016 -7.20511920
|
|
3 10.00417367 12.90588707 -0.78904190 7.59042123
|
|
4 -8.27420045 13.26205709 -11.73423510 38.53532868
|
|
5 -0.12970187 -0.23094124 -0.21421811 -0.05073354
|
|
6 0.00000000 0.00000000 0.00000000 0.00000000
|
|
7 0.11361676 0.08009615 0.06796024 0.10704975
|
|
8 8.10583775 5.34118461 1.74994684 -21.83031351
|
|
9 0.00000000 0.00000000 0.00000000 0.00000000
|
|
10 -3.55660263 -4.40413371 -1.49843047 -6.21527412
|
|
11 -4.80155437 4.01686453 10.48828288 -0.58948739
|
|
12 0.00000000 0.00000000 0.00000000 0.00000000
|
|
13 2.77822446 -2.78189500 4.07076383 -8.43457530
|
|
14 0.38762432 -1.60950894 -0.25044856 -1.87047676
|
|
15 0.00000000 0.00000000 0.00000000 0.00000000
|
|
16 0.01638135 0.33530511 0.23053729 -0.12055505
|
|
17 0.85429229 -1.66048724 0.12803950 -1.87627592
|
|
18 0.00000000 0.00000000 0.00000000 0.00000000
|
|
19 0.88926748 -1.57579451 -0.07086966 -1.82427296
|
|
20 3.80726969 -2.79680486 0.26733072 -6.35376585
|
|
21 0.00000000 0.00000000 0.00000000 0.00000000
|
|
22 -1.35999624 -1.25768986 -0.64324256 6.63563419
|
|
23 1.10565598 -2.74364204 -0.55491258 -4.85685888
|
|
24 0.00000000 0.00000000 0.00000000 0.00000000
|
|
25 2.72864756 -3.10445654 -0.47164151 -4.84077490
|
|
26 0.92591093 -2.07733446 -0.05310166 2.56289441
|
|
27 2.47709116 -5.69942584 -0.17106016 7.20511920
|
|
28 10.00417372 12.90588710 0.78904193 -7.59042122
|
|
29 -8.27420043 13.26205709 11.73423511 -38.53532867
|
|
30 0.12970187 0.23094124 -0.21421811 -0.05073354
|
|
31 0.00000000 0.00000000 0.00000000 0.00000000
|
|
32 -0.11361676 -0.08009615 0.06796024 0.10704975
|
|
33 -8.10583777 -5.34118461 1.74994683 -21.83031351
|
|
34 0.00000000 0.00000000 0.00000000 0.00000000
|
|
35 3.55660264 4.40413372 -1.49843047 -6.21527412
|
|
36 4.80155437 -4.01686453 10.48828288 -0.58948739
|
|
37 0.00000000 0.00000000 0.00000000 0.00000000
|
|
38 -2.77822446 2.78189499 4.07076383 -8.43457530
|
|
39 0.38762432 -1.60950894 0.25044855 1.87047676
|
|
40 0.00000000 0.00000000 0.00000000 0.00000000
|
|
41 0.01638135 0.33530511 -0.23053729 0.12055505
|
|
42 0.85429229 -1.66048724 -0.12803950 1.87627592
|
|
43 0.00000000 0.00000000 0.00000000 0.00000000
|
|
44 0.88926748 -1.57579451 0.07086966 1.82427296
|
|
45 3.80726970 -2.79680485 -0.26733072 6.35376585
|
|
46 0.00000000 0.00000000 0.00000000 0.00000000
|
|
47 -1.35999625 -1.25768985 0.64324256 -6.63563419
|
|
48 1.10565598 -2.74364204 0.55491258 4.85685888
|
|
49 0.00000000 0.00000000 0.00000000 0.00000000
|
|
50 2.72864757 -3.10445654 0.47164151 4.84077490
|
|
51 1.93378328 1.03110558 2.31354760 0.00415656
|
|
52 5.20139809 2.86175881 6.32334932 -0.00226964
|
|
53 -11.06726989 -10.35871928 -0.65793595 17.83402538
|
|
54 7.84811949 -13.14728592 -14.09570530 -18.35947566
|
|
55 -0.01066672 -0.29437758 -0.13671363 -0.07589417
|
|
56 0.00000000 0.00000000 0.00000000 0.00000000
|
|
57 -0.04203589 0.07442350 0.07640829 0.02517979
|
|
58 10.04326847 4.92878860 3.86101088 -8.75733645
|
|
59 0.00000000 0.00000000 0.00000000 0.00000000
|
|
60 -3.08095326 -1.41616904 -0.94571638 5.00151434
|
|
61 -0.78048499 2.89629735 3.66930128 4.26545900
|
|
62 0.00000000 0.00000000 0.00000000 0.00000000
|
|
63 1.35504174 -1.40873176 -2.51247843 1.11443688
|
|
64 1.30391494 1.02848102 1.90709170 0.31543346
|
|
65 0.00000000 0.00000000 0.00000000 0.00000000
|
|
66 0.02214070 -0.23712004 0.07514664 -0.25189257
|
|
67 1.65964947 0.76784048 1.77309860 -0.06565010
|
|
68 0.00000000 0.00000000 0.00000000 0.00000000
|
|
69 1.71627253 0.66720529 1.83845929 0.04065851
|
|
70 1.94024944 0.23420891 4.69957019 1.63628812
|
|
71 0.00000000 0.00000000 0.00000000 0.00000000
|
|
72 1.29704956 0.73305463 0.45636547 -1.53797682
|
|
73 2.72983695 1.70432888 4.22357124 1.20224841
|
|
74 0.00000000 0.00000000 0.00000000 0.00000000
|
|
75 4.04816417 1.82812800 5.75001943 0.11869436
|
|
76 1.93378328 1.03110558 -2.31354759 -0.00415656
|
|
77 5.20139809 2.86175882 -6.32334931 0.00226964
|
|
78 -11.06726993 -10.35871929 0.65793592 -17.83402539
|
|
79 7.84811948 -13.14728593 14.09570528 18.35947565
|
|
80 0.01066672 0.29437758 -0.13671363 -0.07589417
|
|
81 0.00000000 0.00000000 0.00000000 0.00000000
|
|
82 0.04203589 -0.07442350 0.07640829 0.02517979
|
|
83 -10.04326849 -4.92878861 3.86101087 -8.75733645
|
|
84 0.00000000 0.00000000 0.00000000 0.00000000
|
|
85 3.08095327 1.41616904 -0.94571638 5.00151434
|
|
86 0.78048499 -2.89629735 3.66930128 4.26545900
|
|
87 0.00000000 0.00000000 0.00000000 0.00000000
|
|
88 -1.35504174 1.40873176 -2.51247843 1.11443688
|
|
89 1.30391494 1.02848102 -1.90709170 -0.31543346
|
|
90 0.00000000 0.00000000 0.00000000 0.00000000
|
|
91 0.02214070 -0.23712004 -0.07514664 0.25189257
|
|
92 1.65964947 0.76784048 -1.77309860 0.06565010
|
|
93 0.00000000 0.00000000 0.00000000 0.00000000
|
|
94 1.71627253 0.66720529 -1.83845929 -0.04065851
|
|
95 1.94024943 0.23420891 -4.69957020 -1.63628812
|
|
96 0.00000000 0.00000000 0.00000000 0.00000000
|
|
97 1.29704957 0.73305463 -0.45636546 1.53797682
|
|
98 2.72983695 1.70432888 -4.22357124 -1.20224841
|
|
99 0.00000000 0.00000000 0.00000000 0.00000000
|
|
100 4.04816417 1.82812800 -5.75001943 -0.11869436
|
|
101 -0.33360644 0.30784519 0.02811006 -0.02579747
|
|
102 -2.09704565 4.75511937 2.67041657 7.87725243
|
|
103 -1.20847710 1.43974496 -2.42471409 3.73449071
|
|
104 -0.02073299 -0.05497684 -0.04575904 0.03784014
|
|
105 0.00000000 0.00000000 0.00000000 0.00000000
|
|
106 0.14195028 -0.21393693 -0.03738000 -0.08598321
|
|
107 -0.16250764 0.09028172 -0.06257115 -0.75244298
|
|
108 0.00000000 0.00000000 0.00000000 0.00000000
|
|
109 0.40350009 -1.14412641 -0.90017761 -1.92695945
|
|
110 -0.33360644 0.30784519 -0.02811006 0.02579747
|
|
111 -2.09704566 4.75511937 -2.67041656 -7.87725243
|
|
112 -1.20847710 1.43974496 2.42471409 -3.73449071
|
|
113 0.02073299 0.05497684 -0.04575904 0.03784014
|
|
114 0.00000000 0.00000000 0.00000000 0.00000000
|
|
115 -0.14195028 0.21393693 -0.03738000 -0.08598321
|
|
116 0.16250764 -0.09028172 -0.06257115 -0.75244298
|
|
117 0.00000000 0.00000000 0.00000000 0.00000000
|
|
118 -0.40350009 1.14412641 -0.90017761 -1.92695945
|
|
119 -0.33840178 0.16803878 -0.25029959 0.38355988
|
|
120 -7.26697989 -0.50734027 -6.77796851 3.32903141
|
|
121 0.96442627 -0.77109941 -2.19555178 0.79342367
|
|
122 0.00512736 -0.08421963 0.02493288 -0.07877596
|
|
123 0.00000000 0.00000000 0.00000000 0.00000000
|
|
124 -0.21789865 -0.02807584 -0.14420055 -0.01656959
|
|
125 0.67141365 -0.01248687 0.08230756 -0.29101549
|
|
126 0.00000000 0.00000000 0.00000000 0.00000000
|
|
127 -1.73764854 0.01262515 -1.68595670 0.47827409
|
|
128 -0.33840178 0.16803878 0.25029959 -0.38355988
|
|
129 -7.26697988 -0.50734027 6.77796851 -3.32903141
|
|
130 0.96442627 -0.77109941 2.19555178 -0.79342368
|
|
131 -0.00512736 0.08421963 0.02493288 -0.07877596
|
|
132 0.00000000 0.00000000 0.00000000 0.00000000
|
|
133 0.21789865 0.02807584 -0.14420055 -0.01656959
|
|
134 -0.67141365 0.01248687 0.08230756 -0.29101549
|
|
135 0.00000000 0.00000000 0.00000000 0.00000000
|
|
136 1.73764853 -0.01262515 -1.68595670 0.47827409
|
|
137 -0.27223317 0.18014161 -0.45421090 0.24317211
|
|
138 -8.92880748 -0.68544275 -7.81009428 1.27447585
|
|
139 0.34716251 -0.57441296 -0.97890142 -1.60617883
|
|
140 0.10084397 -0.07733117 0.17362642 0.03465276
|
|
141 0.00000000 0.00000000 0.00000000 0.00000000
|
|
142 0.05885893 0.04336768 0.14365203 0.03232155
|
|
143 1.87367684 0.06452024 1.66382239 0.12961175
|
|
144 0.00000000 0.00000000 0.00000000 0.00000000
|
|
145 1.21168370 0.18112302 0.98013257 -0.22993750
|
|
146 -0.27223317 0.18014161 0.45421090 -0.24317211
|
|
147 -8.92880748 -0.68544276 7.81009428 -1.27447585
|
|
148 0.34716251 -0.57441296 0.97890142 1.60617883
|
|
149 -0.10084397 0.07733117 0.17362642 0.03465276
|
|
150 0.00000000 0.00000000 0.00000000 0.00000000
|
|
151 -0.05885893 -0.04336768 0.14365203 0.03232155
|
|
152 -1.87367684 -0.06452024 1.66382239 0.12961175
|
|
153 0.00000000 0.00000000 0.00000000 0.00000000
|
|
154 -1.21168370 -0.18112302 0.98013257 -0.22993750
|
|
|
|
---------------------------------------
|
|
MO energies
|
|
---------------------------------------
|
|
1
|
|
1 -11.24762097
|
|
2 -11.24677947
|
|
3 -11.23796857
|
|
4 -11.23796193
|
|
5 -1.09585297
|
|
6 -1.00319832
|
|
7 -0.83012355
|
|
8 -0.75730320
|
|
9 -0.64588134
|
|
10 -0.63754008
|
|
11 -0.55821437
|
|
12 -0.54621798
|
|
13 -0.49637637
|
|
14 -0.44447602
|
|
15 -0.32300330
|
|
16 0.03791798
|
|
17 0.04240861
|
|
18 0.04572571
|
|
19 0.06327405
|
|
20 0.06739261
|
|
21 0.08484137
|
|
22 0.08660270
|
|
23 0.11167336
|
|
24 0.12833120
|
|
25 0.12975677
|
|
26 0.13617000
|
|
27 0.14764125
|
|
28 0.14788471
|
|
29 0.16465684
|
|
30 0.16687424
|
|
31 0.17410801
|
|
32 0.19146882
|
|
33 0.19625453
|
|
34 0.20646111
|
|
35 0.21638855
|
|
36 0.24824872
|
|
37 0.25411685
|
|
38 0.25806298
|
|
39 0.29360152
|
|
40 0.31004152
|
|
41 0.32561964
|
|
42 0.33821397
|
|
43 0.34697400
|
|
44 0.35662321
|
|
45 0.38447789
|
|
46 0.38828225
|
|
47 0.40028770
|
|
48 0.41476633
|
|
49 0.43258854
|
|
50 0.44643396
|
|
51 0.44645504
|
|
52 0.45173798
|
|
53 0.46703627
|
|
54 0.51443448
|
|
55 0.51559867
|
|
56 0.52014344
|
|
57 0.52073523
|
|
58 0.55506042
|
|
59 0.56379904
|
|
60 0.57719183
|
|
61 0.58718948
|
|
62 0.59125004
|
|
63 0.61981005
|
|
64 0.62626036
|
|
65 0.62947157
|
|
66 0.63496326
|
|
67 0.63811241
|
|
68 0.66993838
|
|
69 0.68069830
|
|
70 0.68732281
|
|
71 0.68753161
|
|
72 0.68808969
|
|
73 0.70773026
|
|
74 0.71553399
|
|
75 0.73098294
|
|
76 0.77125325
|
|
77 0.82555205
|
|
78 0.82708984
|
|
79 0.83144640
|
|
80 0.83369243
|
|
81 0.85799199
|
|
82 0.87281509
|
|
83 0.88234599
|
|
84 0.89371434
|
|
85 0.90365123
|
|
86 0.91289100
|
|
87 0.94909084
|
|
88 0.95380924
|
|
89 0.96069349
|
|
90 1.00210097
|
|
91 1.02833856
|
|
92 1.05814679
|
|
93 1.06881795
|
|
94 1.20950744
|
|
95 1.27675400
|
|
96 1.29015171
|
|
97 1.30788771
|
|
98 1.33213121
|
|
99 1.44109910
|
|
100 1.46127096
|
|
101 1.47852727
|
|
102 1.54018886
|
|
103 1.55159109
|
|
104 1.59001593
|
|
105 1.59593340
|
|
106 1.63246934
|
|
107 1.68492804
|
|
108 1.68718136
|
|
109 1.72146534
|
|
110 1.72868677
|
|
111 1.76860272
|
|
112 1.77484567
|
|
113 1.79370061
|
|
114 1.81944941
|
|
115 1.84370871
|
|
116 1.86799020
|
|
117 1.94013626
|
|
118 1.95519625
|
|
119 2.00679568
|
|
120 2.01238563
|
|
121 2.04537417
|
|
122 2.07936134
|
|
123 2.08734293
|
|
124 2.13925636
|
|
125 2.14871996
|
|
126 2.16232174
|
|
127 2.16534052
|
|
128 2.22735144
|
|
129 2.23568623
|
|
130 2.29622625
|
|
131 2.30171187
|
|
132 2.32334841
|
|
133 2.34469804
|
|
134 2.45633553
|
|
135 2.51660843
|
|
136 2.51973830
|
|
137 2.53496507
|
|
138 2.55142645
|
|
139 2.70793564
|
|
140 2.71512259
|
|
141 2.77881154
|
|
142 2.79150128
|
|
143 2.84180187
|
|
144 2.86886667
|
|
145 2.91489811
|
|
146 2.99693743
|
|
147 3.24005489
|
|
148 3.41002108
|
|
149 3.59222606
|
|
150 3.64892457
|
|
151 5.33022256
|
|
152 5.62416603
|
|
153 5.72596938
|
|
154 6.07633171
|
|
|
|
Total CPU time for RHF = 13.318 seconds
|
|
|
|
|
|
AO to MO transformation... Please be patient
|
|
|
|
Total CPU time for AO to MO transformation = 308.091 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 | -306.063356 | 11.301485 | 0.821836 | -296.775384 |
|
|
| 2 | -306.040458 | 11.297208 | 0.821953 | -296.754680 |
|
|
| 3 | -305.800701 | 11.353640 | 0.808976 | -296.615875 |
|
|
| 4 | -305.800520 | 11.353481 | 0.809002 | -296.615528 |
|
|
| 5 | -29.819678 | 3.977457 | 0.512888 | -27.779689 |
|
|
| 6 | -27.298417 | 3.436186 | 0.683321 | -24.950401 |
|
|
| 7 | -22.588812 | 2.232818 | 0.868363 | -20.649917 |
|
|
| 8 | -20.607270 | 1.635529 | 0.893847 | -19.145357 |
|
|
| 9 | -17.575327 | 1.246813 | 0.908440 | -16.442671 |
|
|
| 10 | -17.348349 | 1.190690 | 0.907139 | -16.268228 |
|
|
| 11 | -15.189787 | 1.039562 | 0.920919 | -14.232435 |
|
|
| 12 | -14.863348 | 0.770810 | 0.922064 | -14.152612 |
|
|
| 13 | -13.507089 | 0.653880 | 0.928291 | -12.900098 |
|
|
| 14 | -12.094809 | 0.341961 | 0.916129 | -11.781529 |
|
|
| 15 | -8.789367 | -0.238451 | 0.932509 | -9.011725 |
|
|
| 16 | 1.031801 | -0.162007 | 0.993404 | 0.870863 |
|
|
| 17 | 1.153997 | -0.122233 | 0.994817 | 1.032398 |
|
|
| 18 | 1.244260 | -0.138176 | 0.994671 | 1.106820 |
|
|
| 19 | 1.721775 | -0.088423 | 0.996260 | 1.633683 |
|
|
| 20 | 1.833846 | -0.106237 | 0.995735 | 1.728062 |
|
|
| 21 | 2.308651 | -0.741264 | 0.964354 | 1.593811 |
|
|
| 22 | 2.356580 | -0.065564 | 0.997297 | 2.291193 |
|
|
| 23 | 3.038787 | -0.355036 | 0.985777 | 2.688800 |
|
|
| 24 | 3.492070 | -0.180607 | 0.992916 | 3.312742 |
|
|
| 25 | 3.530862 | -0.646739 | 0.971259 | 2.902710 |
|
|
| 26 | 3.705374 | -0.238754 | 0.990777 | 3.468822 |
|
|
| 27 | 4.017523 | -0.326100 | 0.987307 | 3.695562 |
|
|
| 28 | 4.024148 | -0.306003 | 0.987548 | 3.721956 |
|
|
| 29 | 4.480541 | -0.356850 | 0.986936 | 4.128353 |
|
|
| 30 | 4.540879 | -0.387676 | 0.985584 | 4.158792 |
|
|
| 31 | 4.737720 | -0.321542 | 0.986667 | 4.420465 |
|
|
| 32 | 5.210132 | -0.326941 | 0.987131 | 4.887399 |
|
|
| 33 | 5.340358 | -0.566208 | 0.975755 | 4.787878 |
|
|
| 34 | 5.618093 | -0.219546 | 0.991323 | 5.400452 |
|
|
| 35 | 5.888232 | -0.319743 | 0.987323 | 5.572542 |
|
|
| 36 | 6.755192 | -0.480598 | 0.979538 | 6.284428 |
|
|
| 37 | 6.914872 | -0.467690 | 0.981394 | 6.455884 |
|
|
| 38 | 7.022251 | -1.434353 | 0.941880 | 5.671264 |
|
|
| 39 | 7.989304 | -0.419137 | 0.983850 | 7.576936 |
|
|
| 40 | 8.436659 | -0.649160 | 0.975650 | 7.803307 |
|
|
| 41 | 8.860562 | -0.838450 | 0.969849 | 8.047392 |
|
|
| 42 | 9.203271 | -0.743570 | 0.970329 | 8.481763 |
|
|
| 43 | 9.441643 | -0.973294 | 0.966002 | 8.501439 |
|
|
| 44 | 9.704212 | -0.752083 | 0.968726 | 8.975649 |
|
|
| 45 | 10.462176 | -0.951323 | 0.965393 | 9.543776 |
|
|
| 46 | 10.565698 | -0.787103 | 0.964314 | 9.806684 |
|
|
| 47 | 10.892383 | -0.704834 | 0.972423 | 10.206986 |
|
|
| 48 | 11.286367 | -0.812972 | 0.968892 | 10.498684 |
|
|
| 49 | 11.771334 | -0.876444 | 0.963540 | 10.926845 |
|
|
| 50 | 12.148087 | -0.753450 | 0.969372 | 11.417713 |
|
|
| 51 | 12.148660 | -0.788464 | 0.968292 | 11.385197 |
|
|
| 52 | 12.292416 | -0.855569 | 0.955499 | 11.474921 |
|
|
| 53 | 12.708704 | -0.937633 | 0.960821 | 11.807808 |
|
|
| 54 | 13.998475 | -0.922477 | 0.952170 | 13.120120 |
|
|
| 55 | 14.030155 | -1.051726 | 0.900340 | 13.083243 |
|
|
| 56 | 14.153824 | -1.376554 | 0.896403 | 12.919877 |
|
|
| 57 | 14.169927 | -0.899447 | 0.905830 | 13.355181 |
|
|
| 58 | 15.103963 | -1.302281 | 0.930612 | 13.892045 |
|
|
| 59 | 15.341753 | -0.753877 | 0.938058 | 14.634573 |
|
|
| 60 | 15.706190 | -1.004204 | 0.916948 | 14.785387 |
|
|
| 61 | 15.978240 | -0.873414 | 0.899179 | 15.192885 |
|
|
| 62 | 16.088733 | -1.059898 | 0.890852 | 15.144520 |
|
|
| 63 | 16.865891 | -1.355199 | 0.732923 | 15.872634 |
|
|
| 64 | 17.041412 | -0.937660 | 0.825971 | 16.266933 |
|
|
| 65 | 17.128794 | -0.936433 | 0.911597 | 16.275144 |
|
|
| 66 | 17.278230 | -0.860591 | 0.878414 | 16.522275 |
|
|
| 67 | 17.363923 | -1.180500 | 0.825702 | 16.389182 |
|
|
| 68 | 18.229952 | -1.870545 | 0.848007 | 16.643716 |
|
|
| 69 | 18.522744 | -1.082238 | 0.599765 | 17.873656 |
|
|
| 70 | 18.703006 | -1.051464 | 0.602377 | 18.069628 |
|
|
| 71 | 18.708688 | -1.079396 | 0.846057 | 17.795458 |
|
|
| 72 | 18.723874 | -1.113589 | 0.749990 | 17.888694 |
|
|
| 73 | 19.258321 | -1.256554 | 0.822490 | 18.224819 |
|
|
| 74 | 19.470672 | -1.529437 | 0.726358 | 18.359753 |
|
|
| 75 | 19.891059 | -1.063731 | 0.746282 | 19.097215 |
|
|
| 76 | 20.986870 | -1.533390 | 0.740318 | 19.851673 |
|
|
| 77 | 22.464415 | -1.736663 | 0.678457 | 21.286164 |
|
|
| 78 | 22.506261 | -1.849421 | 0.589427 | 21.416163 |
|
|
| 79 | 22.624809 | -1.801753 | 0.468816 | 21.780118 |
|
|
| 80 | 22.685926 | -1.182946 | 0.689566 | 21.870207 |
|
|
| 81 | 23.347151 | -1.833383 | 0.649070 | 22.157157 |
|
|
| 82 | 23.750508 | -2.035982 | 0.549626 | 22.631479 |
|
|
| 83 | 24.009857 | -1.555397 | 0.496114 | 23.238204 |
|
|
| 84 | 24.319206 | -1.487018 | 0.668939 | 23.324482 |
|
|
| 85 | 24.589602 | -1.681699 | 0.609217 | 23.565082 |
|
|
| 86 | 24.841029 | -1.501901 | 0.625330 | 23.901846 |
|
|
| 87 | 25.826077 | -1.702397 | 0.577812 | 24.842411 |
|
|
| 88 | 25.954472 | -1.789096 | 0.317750 | 25.385986 |
|
|
| 89 | 26.141801 | -2.032781 | 0.562840 | 24.997670 |
|
|
| 90 | 27.268556 | -1.814230 | 0.417308 | 26.511463 |
|
|
| 91 | 27.982517 | -1.570592 | 0.503237 | 27.192138 |
|
|
| 92 | 28.793641 | -2.808280 | 0.439434 | 27.559588 |
|
|
| 93 | 29.084018 | -2.442322 | 0.399075 | 28.109349 |
|
|
| 94 | 32.912374 | -2.799950 | 0.312192 | 32.038252 |
|
|
| 95 | 34.742246 | -2.392408 | 0.273440 | 34.088065 |
|
|
| 96 | 35.106816 | -2.457859 | 0.332484 | 34.289617 |
|
|
| 97 | 35.589437 | -2.713794 | 0.262654 | 34.876649 |
|
|
| 98 | 36.249137 | -2.753272 | 0.308760 | 35.399035 |
|
|
| 99 | 39.214304 | -2.853685 | 0.268230 | 38.448860 |
|
|
| 100 | 39.763208 | -2.459443 | 0.232515 | 39.191351 |
|
|
| 101 | 40.232776 | -2.443063 | 0.227837 | 39.676156 |
|
|
| 102 | 41.910674 | -1.934177 | 0.224386 | 41.476672 |
|
|
| 103 | 42.220944 | -2.546947 | 0.161334 | 41.810036 |
|
|
| 104 | 43.266537 | -2.135085 | 0.196043 | 42.847969 |
|
|
| 105 | 43.427560 | -2.206327 | 0.215970 | 42.951060 |
|
|
| 106 | 44.421754 | -2.073416 | 0.170774 | 44.067667 |
|
|
| 107 | 45.849227 | -2.302000 | 0.177912 | 45.439673 |
|
|
| 108 | 45.910543 | -2.544749 | 0.170125 | 45.477617 |
|
|
| 109 | 46.843458 | -2.061228 | 0.196005 | 46.439446 |
|
|
| 110 | 47.039963 | -2.178425 | 0.188799 | 46.628679 |
|
|
| 111 | 48.126131 | -2.480777 | 0.173392 | 47.695985 |
|
|
| 112 | 48.296011 | -2.071914 | 0.163700 | 47.956838 |
|
|
| 113 | 48.809080 | -2.248352 | 0.189385 | 48.383275 |
|
|
| 114 | 49.509740 | -2.605669 | 0.163334 | 49.084147 |
|
|
| 115 | 50.169869 | -2.210443 | 0.158560 | 49.819381 |
|
|
| 116 | 50.830602 | -2.107766 | 0.125861 | 50.565317 |
|
|
| 117 | 52.793797 | -2.806149 | 0.126941 | 52.437582 |
|
|
| 118 | 53.203600 | -2.783480 | 0.116810 | 52.878462 |
|
|
| 119 | 54.607692 | -2.500463 | 0.133438 | 54.274034 |
|
|
| 120 | 54.759802 | -2.982675 | 0.101533 | 54.456962 |
|
|
| 121 | 55.657466 | -2.728378 | 0.137685 | 55.281809 |
|
|
| 122 | 56.582304 | -2.626445 | 0.130659 | 56.239135 |
|
|
| 123 | 56.799494 | -2.100136 | 0.128714 | 56.529178 |
|
|
| 124 | 58.212131 | -2.406260 | 0.143493 | 57.866850 |
|
|
| 125 | 58.469648 | -2.229566 | 0.165350 | 58.100990 |
|
|
| 126 | 58.839772 | -3.486523 | 0.099504 | 58.492847 |
|
|
| 127 | 58.921917 | -2.967396 | 0.114130 | 58.583248 |
|
|
| 128 | 60.609320 | -3.070682 | 0.129923 | 60.210367 |
|
|
| 129 | 60.836121 | -2.321827 | 0.141874 | 60.506714 |
|
|
| 130 | 62.483499 | -2.531292 | 0.148259 | 62.108213 |
|
|
| 131 | 62.632770 | -3.858316 | 0.103612 | 62.233004 |
|
|
| 132 | 63.221530 | -2.289428 | 0.111012 | 62.967376 |
|
|
| 133 | 63.802484 | -2.887260 | 0.120571 | 63.454365 |
|
|
| 134 | 66.840294 | -2.737467 | 0.081922 | 66.616036 |
|
|
| 135 | 68.480404 | -3.282156 | 0.116266 | 68.098800 |
|
|
| 136 | 68.565571 | -2.923520 | 0.108935 | 68.247098 |
|
|
| 137 | 68.979913 | -2.549533 | 0.133642 | 68.639187 |
|
|
| 138 | 69.427850 | -3.386189 | 0.088933 | 69.126707 |
|
|
| 139 | 73.686682 | -3.131690 | 0.063854 | 73.486710 |
|
|
| 140 | 73.882249 | -3.149616 | 0.095300 | 73.582090 |
|
|
| 141 | 75.615314 | -2.966204 | 0.087430 | 75.355978 |
|
|
| 142 | 75.960619 | -2.992475 | 0.084697 | 75.707165 |
|
|
| 143 | 77.329368 | -3.460099 | 0.089653 | 77.019160 |
|
|
| 144 | 78.065838 | -3.222541 | 0.090789 | 77.773267 |
|
|
| 145 | 79.318418 | -3.798834 | 0.066878 | 79.064358 |
|
|
| 146 | 81.550821 | -2.948557 | 0.069838 | 81.344900 |
|
|
| 147 | 88.166384 | -3.021924 | 0.057704 | 87.992006 |
|
|
| 148 | 92.791400 | -3.144323 | 0.057692 | 92.609999 |
|
|
| 149 | 97.749450 | -3.547922 | 0.044466 | 97.591689 |
|
|
| 150 | 99.292295 | -2.577349 | 0.060395 | 99.136636 |
|
|
| 151 | 145.042744 | -1.080803 | 0.160714 | 144.869043 |
|
|
| 152 | 153.041353 | -0.728918 | 0.190318 | 152.902627 |
|
|
| 153 | 155.811563 | -1.965548 | 0.149308 | 155.518090 |
|
|
| 154 | 165.345408 | -1.632605 | 0.171987 | 165.064622 |
|
|
-------------------------------------------------------------------------------
|
|
G0W0 HOMO energy (eV): -9.011725
|
|
G0W0 LUMO energy (eV): 0.870863
|
|
G0W0 HOMO-LUMO gap (eV): 9.882588
|
|
-------------------------------------------------------------------------------
|
|
|
|
|
|
-------------------------------------------------------------------------------
|
|
Tr@RPA@G0W0 correlation energy (singlet) = -0.7157271107
|
|
Tr@RPA@G0W0 correlation energy (triplet) = 0.0000000000
|
|
Tr@RPA@G0W0 correlation energy = -0.7157271107
|
|
Tr@RPA@G0W0 total energy = -155.6564027858
|
|
-------------------------------------------------------------------------------
|
|
|
|
|
|
-------------------------------------------------------------
|
|
| BSE calculation: singlet manifold |
|
|
-------------------------------------------------------------
|
|
| State | Excitation energy (au) | Excitation energy (eV) |
|
|
-------------------------------------------------------------
|
|
| 1 | 0.229750 | 6.251826 |
|
|
| 2 | 0.235020 | 6.395211 |
|
|
| 3 | 0.247505 | 6.734966 |
|
|
| 4 | 0.253019 | 6.884998 |
|
|
| 5 | 0.275412 | 7.494339 |
|
|
| 6 | 0.280142 | 7.623041 |
|
|
| 7 | 0.281089 | 7.648816 |
|
|
| 8 | 0.284154 | 7.732222 |
|
|
| 9 | 0.309950 | 8.434164 |
|
|
| 10 | 0.311612 | 8.479384 |
|
|
| 11 | 0.318346 | 8.662640 |
|
|
| 12 | 0.318953 | 8.679166 |
|
|
| 13 | 0.320860 | 8.731051 |
|
|
| 14 | 0.325910 | 8.868453 |
|
|
| 15 | 0.338052 | 9.198866 |
|
|
| 16 | 0.339996 | 9.251758 |
|
|
| 17 | 0.340267 | 9.259147 |
|
|
| 18 | 0.347412 | 9.453571 |
|
|
| 19 | 0.348617 | 9.486346 |
|
|
| 20 | 0.356623 | 9.704213 |
|
|
| 21 | 0.359394 | 9.779603 |
|
|
| 22 | 0.360686 | 9.814763 |
|
|
| 23 | 0.360890 | 9.820318 |
|
|
| 24 | 0.364840 | 9.927792 |
|
|
| 25 | 0.368214 | 10.019603 |
|
|
| 26 | 0.375570 | 10.219778 |
|
|
| 27 | 0.376296 | 10.239541 |
|
|
| 28 | 0.379855 | 10.336376 |
|
|
| 29 | 0.380328 | 10.349240 |
|
|
| 30 | 0.385427 | 10.487994 |
|
|
| 31 | 0.385722 | 10.496024 |
|
|
| 32 | 0.387159 | 10.535144 |
|
|
-------------------------------------------------------------
|
|
|
|
|
|
--------------------------------
|
|
Excitation n. 1: 6.251826 eV
|
|
--------------------------------
|
|
15 -> 21 = -0.694662
|
|
15 -> 33 = -0.106934
|
|
|
|
--------------------------------
|
|
Excitation n. 2: 6.395211 eV
|
|
--------------------------------
|
|
15 -> 16 = -0.663557
|
|
15 -> 20 = 0.093552
|
|
15 -> 29 = -0.144716
|
|
15 -> 31 = -0.120752
|
|
|
|
--------------------------------
|
|
Excitation n. 3: 6.734966 eV
|
|
--------------------------------
|
|
15 -> 17 = 0.116358
|
|
15 -> 18 = -0.653184
|
|
15 -> 24 = 0.080057
|
|
15 -> 30 = -0.203611
|
|
|
|
--------------------------------
|
|
Excitation n. 4: 6.884998 eV
|
|
--------------------------------
|
|
14 -> 16 = 0.101287
|
|
15 -> 17 = 0.644557
|
|
15 -> 18 = 0.124407
|
|
15 -> 27 = 0.224421
|
|
|
|
--------------------------------
|
|
Excitation n. 5: 7.494339 eV
|
|
--------------------------------
|
|
15 -> 23 = -0.671231
|
|
15 -> 38 = 0.201874
|
|
|
|
--------------------------------
|
|
Excitation n. 6: 7.623041 eV
|
|
--------------------------------
|
|
15 -> 16 = -0.119130
|
|
15 -> 19 = -0.082583
|
|
15 -> 20 = -0.647766
|
|
15 -> 29 = 0.156822
|
|
15 -> 31 = -0.082307
|
|
15 -> 37 = -0.085835
|
|
|
|
--------------------------------
|
|
Excitation n. 7: 7.648816 eV
|
|
--------------------------------
|
|
14 -> 18 = -0.075999
|
|
15 -> 19 = 0.659359
|
|
15 -> 20 = -0.093300
|
|
15 -> 32 = 0.182560
|
|
|
|
--------------------------------
|
|
Excitation n. 8: 7.732222 eV
|
|
--------------------------------
|
|
15 -> 25 = -0.698684
|
|
|
|
--------------------------------
|
|
Excitation n. 9: 8.434164 eV
|
|
--------------------------------
|
|
15 -> 19 = -0.086525
|
|
15 -> 26 = 0.652395
|
|
15 -> 29 = 0.102046
|
|
15 -> 31 = -0.166406
|
|
15 -> 37 = 0.114968
|
|
|
|
--------------------------------
|
|
Excitation n. 10: 8.479384 eV
|
|
--------------------------------
|
|
14 -> 19 = 0.080346
|
|
15 -> 17 = 0.104309
|
|
15 -> 22 = -0.595193
|
|
15 -> 24 = -0.234769
|
|
15 -> 27 = -0.140721
|
|
15 -> 35 = -0.157979
|
|
|
|
---------------------------------------------------------------------------------------------------
|
|
First-order dynamical correction to static Bethe-Salpeter excitation energies
|
|
---------------------------------------------------------------------------------------------------
|
|
BSE neutral excitation must be lower than the GW gap = 9.882588 eV
|
|
---------------------------------------------------------------------------------------------------
|
|
# Static (eV) Dynamic (eV) Correction (eV) Renorm. (eV)
|
|
---------------------------------------------------------------------------------------------------
|
|
1 6.251826 6.134492 -0.117335 1.018740
|
|
2 6.395211 6.366378 -0.028833 1.003976
|
|
3 6.734966 6.707830 -0.027136 1.003496
|
|
4 6.884998 6.858320 -0.026679 1.003480
|
|
5 7.494339 7.432860 -0.061480 1.008716
|
|
6 7.623041 7.602533 -0.020508 1.002684
|
|
7 7.648816 7.627181 -0.021636 1.002875
|
|
8 7.732222 7.666335 -0.065887 1.010448
|
|
9 8.434164 8.394560 -0.039604 1.005336
|
|
10 8.479384 8.453447 -0.025937 1.003140
|
|
---------------------------------------------------------------------------------------------------
|
|
|
|
|
|
-------------------------------------------------------------
|
|
| BSE calculation: triplet manifold |
|
|
-------------------------------------------------------------
|
|
| State | Excitation energy (au) | Excitation energy (eV) |
|
|
-------------------------------------------------------------
|
|
| 1 | 0.186933 | 5.086694 |
|
|
| 2 | 0.236214 | 6.427719 |
|
|
| 3 | 0.249831 | 6.798248 |
|
|
| 4 | 0.253517 | 6.898546 |
|
|
| 5 | 0.259964 | 7.073993 |
|
|
| 6 | 0.274369 | 7.465960 |
|
|
| 7 | 0.281191 | 7.651600 |
|
|
| 8 | 0.282815 | 7.695794 |
|
|
| 9 | 0.294874 | 8.023921 |
|
|
| 10 | 0.309691 | 8.427125 |
|
|
| 11 | 0.312728 | 8.509760 |
|
|
| 12 | 0.319150 | 8.684521 |
|
|
| 13 | 0.321087 | 8.737210 |
|
|
| 14 | 0.336878 | 9.166927 |
|
|
| 15 | 0.338882 | 9.221450 |
|
|
| 16 | 0.343096 | 9.336113 |
|
|
| 17 | 0.343777 | 9.354656 |
|
|
| 18 | 0.348854 | 9.492794 |
|
|
| 19 | 0.353011 | 9.605926 |
|
|
| 20 | 0.354078 | 9.634956 |
|
|
| 21 | 0.356167 | 9.691791 |
|
|
| 22 | 0.359167 | 9.773420 |
|
|
| 23 | 0.366832 | 9.982000 |
|
|
| 24 | 0.372547 | 10.137527 |
|
|
| 25 | 0.376025 | 10.232174 |
|
|
| 26 | 0.376185 | 10.236508 |
|
|
| 27 | 0.377648 | 10.276321 |
|
|
| 28 | 0.378417 | 10.297263 |
|
|
| 29 | 0.381313 | 10.376045 |
|
|
| 30 | 0.385271 | 10.483753 |
|
|
| 31 | 0.385963 | 10.502588 |
|
|
| 32 | 0.386820 | 10.525918 |
|
|
-------------------------------------------------------------
|
|
|
|
|
|
--------------------------------
|
|
Excitation n. 1: 5.086694 eV
|
|
--------------------------------
|
|
15 -> 21 = -0.633724
|
|
15 -> 25 = 0.266695
|
|
15 -> 33 = -0.154874
|
|
|
|
--------------------------------
|
|
Excitation n. 2: 6.427719 eV
|
|
--------------------------------
|
|
15 -> 16 = 0.667841
|
|
15 -> 20 = -0.087518
|
|
15 -> 29 = 0.135038
|
|
15 -> 31 = 0.124965
|
|
|
|
--------------------------------
|
|
Excitation n. 3: 6.798248 eV
|
|
--------------------------------
|
|
15 -> 17 = 0.079703
|
|
15 -> 18 = -0.667390
|
|
15 -> 24 = 0.077682
|
|
15 -> 30 = -0.185472
|
|
|
|
--------------------------------
|
|
Excitation n. 4: 6.898546 eV
|
|
--------------------------------
|
|
14 -> 16 = 0.070897
|
|
15 -> 17 = 0.657325
|
|
15 -> 18 = 0.084635
|
|
15 -> 27 = 0.221945
|
|
|
|
--------------------------------
|
|
Excitation n. 5: 7.073993 eV
|
|
--------------------------------
|
|
14 -> 21 = 0.279082
|
|
14 -> 25 = -0.120322
|
|
15 -> 23 = 0.567191
|
|
15 -> 38 = -0.285858
|
|
|
|
--------------------------------
|
|
Excitation n. 6: 7.465960 eV
|
|
--------------------------------
|
|
15 -> 21 = 0.267958
|
|
15 -> 25 = 0.650859
|
|
|
|
--------------------------------
|
|
Excitation n. 7: 7.651600 eV
|
|
--------------------------------
|
|
15 -> 16 = -0.122235
|
|
15 -> 19 = -0.169857
|
|
15 -> 20 = -0.637242
|
|
15 -> 26 = -0.082503
|
|
15 -> 29 = 0.149799
|
|
15 -> 31 = -0.078621
|
|
15 -> 37 = -0.084989
|
|
|
|
--------------------------------
|
|
Excitation n. 8: 7.695794 eV
|
|
--------------------------------
|
|
15 -> 19 = -0.653172
|
|
15 -> 20 = 0.183211
|
|
15 -> 32 = -0.171876
|
|
|
|
--------------------------------
|
|
Excitation n. 9: 8.023921 eV
|
|
--------------------------------
|
|
14 -> 21 = -0.544772
|
|
14 -> 25 = 0.237835
|
|
14 -> 33 = -0.135649
|
|
15 -> 23 = 0.316933
|
|
15 -> 28 = 0.159488
|
|
|
|
--------------------------------
|
|
Excitation n. 10: 8.427125 eV
|
|
--------------------------------
|
|
15 -> 19 = -0.075514
|
|
15 -> 26 = 0.648454
|
|
15 -> 29 = 0.078017
|
|
15 -> 31 = -0.189604
|
|
15 -> 37 = 0.113868
|
|
|
|
---------------------------------------------------------------------------------------------------
|
|
First-order dynamical correction to static Bethe-Salpeter excitation energies
|
|
---------------------------------------------------------------------------------------------------
|
|
BSE neutral excitation must be lower than the GW gap = 9.882588 eV
|
|
---------------------------------------------------------------------------------------------------
|
|
# Static (eV) Dynamic (eV) Correction (eV) Renorm. (eV)
|
|
---------------------------------------------------------------------------------------------------
|
|
1 5.086694 4.607130 -0.479564 1.054363
|
|
2 6.427719 6.376116 -0.051603 1.007301
|
|
3 6.798248 6.759135 -0.039113 1.005661
|
|
4 6.898546 6.856008 -0.042538 1.005496
|
|
5 7.073993 6.584289 -0.489704 1.056773
|
|
6 7.465960 7.361226 -0.104735 1.015087
|
|
7 7.651600 7.620555 -0.031046 1.003976
|
|
8 7.695794 7.668802 -0.026992 1.003830
|
|
9 8.023921 7.776389 -0.247531 1.028639
|
|
10 8.427125 8.341371 -0.085754 1.011159
|
|
---------------------------------------------------------------------------------------------------
|
|
|
|
|
|
-------------------------------------------------------------------------------
|
|
Tr@BSE@G0W0 correlation energy (singlet) = -0.5658842074
|
|
Tr@BSE@G0W0 correlation energy (triplet) = -0.0791848976
|
|
Tr@BSE@G0W0 correlation energy = -0.6450691050
|
|
Tr@BSE@G0W0 total energy = -155.5857447802
|
|
-------------------------------------------------------------------------------
|
|
|
|
Total CPU time for G0W0 = 11767.232 seconds
|
|
|
|
Total CPU time for QuAcK = 12149.575 seconds
|
|
|