4111 lines
287 KiB
Plaintext
4111 lines
287 KiB
Plaintext
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******************************************************************************************
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* QuAcK QuAcK QuAcK *
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* __ __ __ __ __ __ __ __ __ *
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* <(o )___ <(o )___ <(o )___ <(o )___ <(o )___ <(o )___ <(o )___ <(o )___ <(o )___ *
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* ( ._> / ( ._> / ( ._> / ( ._> / ( ._> / ( ._> / ( ._> / ( ._> / ( ._> / *
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*|--------------------------------------------------------------------------------------|*
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******************************************************************************************
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----------------------
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Number of atoms 6
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----------------------
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----------------------
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Number of spin-up electron 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: 1.2136028200 0.7584021500 0.0000000000
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Atom n. 2
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Z = 6.0000000000
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Atom coordinates: -1.2136028200 -0.7584021500 0.0000000000
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Atom n. 3
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Z = 8.0000000000
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Atom coordinates: 3.2558140800 -0.2645318600 0.0000000000
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Atom n. 4
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Z = 8.0000000000
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Atom coordinates: -3.2558140800 0.2645318600 0.0000000000
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Atom n. 5
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Z = 1.0000000000
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Atom coordinates: 0.9613527600 2.8188324300 0.0000000000
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Atom n. 6
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Z = 1.0000000000
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Atom coordinates: -0.9613527600 -2.8188324300 0.0000000000
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------------------
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Nuclear repulsion energy = 101.9768111379
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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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11720.0000000000 0.0007100000
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1759.0000000000 0.0054700000
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400.8000000000 0.0278370000
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113.7000000000 0.1048000000
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37.0300000000 0.2830620000
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13.2700000000 0.4487190000
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5.0250000000 0.2709520000
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1.0130000000 0.0154580000
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s-type shell with K = 8
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Exponents Contraction
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11720.0000000000 -0.0001600000
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1759.0000000000 -0.0012630000
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400.8000000000 -0.0062670000
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113.7000000000 -0.0257160000
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37.0300000000 -0.0709240000
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13.2700000000 -0.1654110000
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5.0250000000 -0.1169550000
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1.0130000000 0.5573680000
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s-type shell with K = 1
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Exponents Contraction
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0.3023000000 1.0000000000
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s-type shell with K = 1
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Exponents Contraction
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0.0789600000 1.0000000000
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p-type shell with K = 3
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Exponents Contraction
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17.7000000000 0.0430180000
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3.8540000000 0.2289130000
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1.0460000000 0.5087280000
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p-type shell with K = 1
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Exponents Contraction
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0.2753000000 1.0000000000
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p-type shell with K = 1
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Exponents Contraction
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0.0685600000 1.0000000000
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d-type shell with K = 1
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Exponents Contraction
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1.1850000000 1.0000000000
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d-type shell with K = 1
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Exponents Contraction
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0.3320000000 1.0000000000
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------------------
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Atom n. 4
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number of shells 9
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------------------
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s-type shell with K = 8
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Exponents Contraction
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11720.0000000000 0.0007100000
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1759.0000000000 0.0054700000
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400.8000000000 0.0278370000
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113.7000000000 0.1048000000
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37.0300000000 0.2830620000
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13.2700000000 0.4487190000
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5.0250000000 0.2709520000
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1.0130000000 0.0154580000
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s-type shell with K = 8
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Exponents Contraction
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11720.0000000000 -0.0001600000
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1759.0000000000 -0.0012630000
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400.8000000000 -0.0062670000
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113.7000000000 -0.0257160000
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37.0300000000 -0.0709240000
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13.2700000000 -0.1654110000
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5.0250000000 -0.1169550000
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1.0130000000 0.5573680000
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s-type shell with K = 1
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Exponents Contraction
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0.3023000000 1.0000000000
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s-type shell with K = 1
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Exponents Contraction
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0.0789600000 1.0000000000
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p-type shell with K = 3
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Exponents Contraction
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17.7000000000 0.0430180000
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3.8540000000 0.2289130000
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1.0460000000 0.5087280000
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p-type shell with K = 1
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Exponents Contraction
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0.2753000000 1.0000000000
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p-type shell with K = 1
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Exponents Contraction
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0.0685600000 1.0000000000
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d-type shell with K = 1
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Exponents Contraction
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1.1850000000 1.0000000000
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d-type shell with K = 1
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Exponents Contraction
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0.3320000000 1.0000000000
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------------------
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Atom n. 5
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number of shells 5
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------------------
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s-type shell with K = 3
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Exponents Contraction
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13.0100000000 0.0196850000
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1.9620000000 0.1379770000
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0.4446000000 0.4781480000
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s-type shell with K = 1
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Exponents Contraction
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0.1220000000 1.0000000000
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s-type shell with K = 1
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Exponents Contraction
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0.0297400000 1.0000000000
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p-type shell with K = 1
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Exponents Contraction
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0.7270000000 1.0000000000
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p-type shell with K = 1
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Exponents Contraction
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0.1410000000 1.0000000000
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------------------
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Atom n. 6
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number of shells 5
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------------------
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s-type shell with K = 3
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Exponents Contraction
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13.0100000000 0.0196850000
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1.9620000000 0.1379770000
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0.4446000000 0.4781480000
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s-type shell with K = 1
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Exponents Contraction
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0.1220000000 1.0000000000
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s-type shell with K = 1
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Exponents Contraction
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0.0297400000 1.0000000000
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p-type shell with K = 1
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Exponents Contraction
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0.7270000000 1.0000000000
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p-type shell with K = 1
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Exponents Contraction
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0.1410000000 1.0000000000
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------------------
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Number of shells 46
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------------------
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------------------
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Number of basis functions 118
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------------------
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Nuclear Coordinates (Angstrom)
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------------------------------
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-----------------------------------------------------------------------
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Center Atomic Element Coordinates (Angstroms)
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Number X Y Z
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-----------------------------------------------------------------------
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1 6 C 0.642211 0.401329 0.000000
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2 6 C -0.642211 -0.401329 0.000000
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3 8 O 1.722903 -0.139984 0.000000
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4 8 O -1.722903 0.139984 0.000000
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5 1 H 0.508726 1.491662 0.000000
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6 1 H -0.508726 -1.491662 0.000000
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-----------------------------------------------------------------------
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Nuclear repulsion :
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101.976803752
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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 1.2136 0.7584 0.0000 6.66500000e+03 6.92000000e-04
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1.00000000e+03 5.32900000e-03
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2.28000000e+02 2.70770000e-02
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6.47100000e+01 1.01718000e-01
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2.10600000e+01 2.74740000e-01
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7.49500000e+00 4.48564000e-01
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2.79700000e+00 2.85074000e-01
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5.21500000e-01 1.52040000e-02
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6.66500000e+03 -1.46000000e-04
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1.00000000e+03 -1.15400000e-03
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2.28000000e+02 -5.72500000e-03
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6.47100000e+01 -2.33120000e-02
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2.10600000e+01 -6.39550000e-02
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7.49500000e+00 -1.49981000e-01
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2.79700000e+00 -1.27262000e-01
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5.21500000e-01 5.44529000e-01
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1.59600000e-01 1.00000000e+00
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4.69000000e-02 1.00000000e+00
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-----------------------------------------------------------------------
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5-13 P 1.2136 0.7584 0.0000 9.43900000e+00 3.81090000e-02
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2.00200000e+00 2.09480000e-01
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5.45600000e-01 5.08557000e-01
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1.51700000e-01 1.00000000e+00
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4.04100000e-02 1.00000000e+00
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-----------------------------------------------------------------------
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14-25 D 1.2136 0.7584 0.0000 5.50000000e-01 1.00000000e+00
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1.51000000e-01 1.00000000e+00
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-----------------------------------------------------------------------
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26-29 S -1.2136 -0.7584 0.0000 6.66500000e+03 6.92000000e-04
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1.00000000e+03 5.32900000e-03
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2.28000000e+02 2.70770000e-02
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6.47100000e+01 1.01718000e-01
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2.10600000e+01 2.74740000e-01
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7.49500000e+00 4.48564000e-01
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2.79700000e+00 2.85074000e-01
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5.21500000e-01 1.52040000e-02
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6.66500000e+03 -1.46000000e-04
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1.00000000e+03 -1.15400000e-03
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2.28000000e+02 -5.72500000e-03
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6.47100000e+01 -2.33120000e-02
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2.10600000e+01 -6.39550000e-02
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7.49500000e+00 -1.49981000e-01
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2.79700000e+00 -1.27262000e-01
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5.21500000e-01 5.44529000e-01
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1.59600000e-01 1.00000000e+00
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4.69000000e-02 1.00000000e+00
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-----------------------------------------------------------------------
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30-38 P -1.2136 -0.7584 0.0000 9.43900000e+00 3.81090000e-02
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2.00200000e+00 2.09480000e-01
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5.45600000e-01 5.08557000e-01
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1.51700000e-01 1.00000000e+00
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4.04100000e-02 1.00000000e+00
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-----------------------------------------------------------------------
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39-50 D -1.2136 -0.7584 0.0000 5.50000000e-01 1.00000000e+00
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1.51000000e-01 1.00000000e+00
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-----------------------------------------------------------------------
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51-54 S 3.2558 -0.2645 0.0000 1.17200000e+04 7.10000000e-04
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1.75900000e+03 5.47000000e-03
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4.00800000e+02 2.78370000e-02
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1.13700000e+02 1.04800000e-01
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3.70300000e+01 2.83062000e-01
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1.32700000e+01 4.48719000e-01
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5.02500000e+00 2.70952000e-01
|
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1.01300000e+00 1.54580000e-02
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1.17200000e+04 -1.60000000e-04
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1.75900000e+03 -1.26300000e-03
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4.00800000e+02 -6.26700000e-03
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|
1.13700000e+02 -2.57160000e-02
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|
3.70300000e+01 -7.09240000e-02
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|
1.32700000e+01 -1.65411000e-01
|
|
5.02500000e+00 -1.16955000e-01
|
|
1.01300000e+00 5.57368000e-01
|
|
|
|
3.02300000e-01 1.00000000e+00
|
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|
|
7.89600000e-02 1.00000000e+00
|
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|
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|
-----------------------------------------------------------------------
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55-63 P 3.2558 -0.2645 0.0000 1.77000000e+01 4.30180000e-02
|
|
3.85400000e+00 2.28913000e-01
|
|
1.04600000e+00 5.08728000e-01
|
|
|
|
2.75300000e-01 1.00000000e+00
|
|
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|
6.85600000e-02 1.00000000e+00
|
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|
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|
-----------------------------------------------------------------------
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64-75 D 3.2558 -0.2645 0.0000 1.18500000e+00 1.00000000e+00
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|
3.32000000e-01 1.00000000e+00
|
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|
|
|
|
-----------------------------------------------------------------------
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|
76-79 S -3.2558 0.2645 0.0000 1.17200000e+04 7.10000000e-04
|
|
1.75900000e+03 5.47000000e-03
|
|
4.00800000e+02 2.78370000e-02
|
|
1.13700000e+02 1.04800000e-01
|
|
3.70300000e+01 2.83062000e-01
|
|
1.32700000e+01 4.48719000e-01
|
|
5.02500000e+00 2.70952000e-01
|
|
1.01300000e+00 1.54580000e-02
|
|
|
|
1.17200000e+04 -1.60000000e-04
|
|
1.75900000e+03 -1.26300000e-03
|
|
4.00800000e+02 -6.26700000e-03
|
|
1.13700000e+02 -2.57160000e-02
|
|
3.70300000e+01 -7.09240000e-02
|
|
1.32700000e+01 -1.65411000e-01
|
|
5.02500000e+00 -1.16955000e-01
|
|
1.01300000e+00 5.57368000e-01
|
|
|
|
3.02300000e-01 1.00000000e+00
|
|
|
|
7.89600000e-02 1.00000000e+00
|
|
|
|
|
|
-----------------------------------------------------------------------
|
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80-88 P -3.2558 0.2645 0.0000 1.77000000e+01 4.30180000e-02
|
|
3.85400000e+00 2.28913000e-01
|
|
1.04600000e+00 5.08728000e-01
|
|
|
|
2.75300000e-01 1.00000000e+00
|
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|
|
6.85600000e-02 1.00000000e+00
|
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|
|
|
|
-----------------------------------------------------------------------
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89-100D -3.2558 0.2645 0.0000 1.18500000e+00 1.00000000e+00
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|
|
3.32000000e-01 1.00000000e+00
|
|
|
|
|
|
-----------------------------------------------------------------------
|
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101-103S 0.9614 2.8188 0.0000 1.30100000e+01 1.96850000e-02
|
|
1.96200000e+00 1.37977000e-01
|
|
4.44600000e-01 4.78148000e-01
|
|
|
|
1.22000000e-01 1.00000000e+00
|
|
|
|
2.97400000e-02 1.00000000e+00
|
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|
|
|
|
-----------------------------------------------------------------------
|
|
104-109P 0.9614 2.8188 0.0000 7.27000000e-01 1.00000000e+00
|
|
|
|
1.41000000e-01 1.00000000e+00
|
|
|
|
|
|
-----------------------------------------------------------------------
|
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110-112S -0.9614 -2.8188 0.0000 1.30100000e+01 1.96850000e-02
|
|
1.96200000e+00 1.37977000e-01
|
|
4.44600000e-01 4.78148000e-01
|
|
|
|
1.22000000e-01 1.00000000e+00
|
|
|
|
2.97400000e-02 1.00000000e+00
|
|
|
|
|
|
-----------------------------------------------------------------------
|
|
113-118P -0.9614 -2.8188 0.0000 7.27000000e-01 1.00000000e+00
|
|
|
|
1.41000000e-01 1.00000000e+00
|
|
|
|
|
|
-----------------------------------------------------------------------
|
|
|
|
1065 significant shell pairs computed in 0.125886 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
|
|
Computed ERIs in 31.507797 seconds
|
|
Scaling integrals by 1.0000000000000000
|
|
|
|
Total CPU time for reading integrals = 17.360 seconds
|
|
|
|
|
|
************************************************
|
|
| Restricted Hartree-Fock calculation |
|
|
************************************************
|
|
|
|
|
|
----------------------------------------------------
|
|
| RHF calculation |
|
|
----------------------------------------------------
|
|
| # | HF energy | Conv | HL Gap |
|
|
----------------------------------------------------
|
|
| 1 | -156.5704076802 | 1.042371 | 0.016475 |
|
|
| 2 | -239.0029904325 | 1.534524 | 0.040513 |
|
|
| 3 | -220.0264879547 | 0.705733 | 0.052252 |
|
|
| 4 | -236.0485991250 | 0.731829 | 0.110211 |
|
|
| 5 | -228.7490106964 | 0.455446 | 0.293207 |
|
|
| 6 | -229.1241374990 | 0.210161 | 0.491711 |
|
|
| 7 | -227.1077897087 | 0.042243 | 0.478665 |
|
|
| 8 | -226.6898155184 | 0.007730 | 0.472028 |
|
|
| 9 | -226.6250883698 | 0.000838 | 0.474354 |
|
|
| 10 | -226.6262920484 | 0.000294 | 0.474467 |
|
|
| 11 | -226.6270115618 | 0.000113 | 0.474530 |
|
|
| 12 | -226.6268490706 | 0.000023 | 0.474544 |
|
|
| 13 | -226.6268027707 | 0.000007 | 0.474549 |
|
|
| 14 | -226.6268001732 | 0.000002 | 0.474551 |
|
|
| 15 | -226.6267910263 | 0.000001 | 0.474551 |
|
|
| 16 | -226.6267955051 | 0.000000 | 0.474551 |
|
|
| 17 | -226.6267942897 | 0.000000 | 0.474551 |
|
|
----------------------------------------------------
|
|
|
|
-----------------------------------------
|
|
Summary
|
|
-----------------------------------------
|
|
One-electron energy = -511.4994282548
|
|
Kinetic energy = 226.2689864300
|
|
Potential energy = -737.7684146848
|
|
-----------------------------------------
|
|
Two-electron energy = 182.8958228272
|
|
Coulomb energy = 210.3704007546
|
|
Exchange energy = -27.4745779274
|
|
-----------------------------------------
|
|
Electronic energy = -328.6036054276
|
|
Nuclear repulsion = 101.9768111379
|
|
Hartree-Fock energy = -226.6267942897
|
|
-----------------------------------------
|
|
HF HOMO energy (eV) = -12.032012
|
|
HF LUMO energy (eV) = 0.881184
|
|
HF HOMO-LUMO gap (eV) = 12.913195
|
|
-----------------------------------------
|
|
|
|
---------------------------------------
|
|
MO coefficients
|
|
---------------------------------------
|
|
1 2 3 4 5
|
|
1 0.00000586 -0.00005688 -0.70864768 0.70860482 0.01090979
|
|
2 -0.00005830 -0.00025565 -0.00892927 0.00823795 -0.34329898
|
|
3 -0.00090461 -0.00592492 0.00102154 -0.00226399 -0.04541108
|
|
4 -0.00176368 -0.00665834 -0.00004900 -0.00493978 0.02126592
|
|
5 -0.00022478 -0.00016047 -0.00043054 0.00097445 -0.14039958
|
|
6 0.00000277 0.00013887 0.00082789 -0.00047527 0.10110445
|
|
7 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
8 -0.00052982 0.00311752 -0.00075180 0.00033032 -0.01613367
|
|
9 0.00099276 0.00108357 -0.00019473 0.00016656 0.04025331
|
|
10 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
11 -0.00040846 0.00090591 0.00014849 0.00095429 0.00137661
|
|
12 0.00018444 0.00143599 -0.00045554 0.00066806 0.00112453
|
|
13 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
14 0.00059610 0.00022525 0.00067702 -0.00074757 -0.02717654
|
|
15 -0.00026219 -0.00026294 0.00015392 -0.00017185 0.01652117
|
|
16 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
17 -0.00003275 0.00013656 0.00110562 -0.00092926 0.01187854
|
|
18 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
19 0.00010182 0.00006312 0.00135515 -0.00138892 0.01389489
|
|
20 0.00062171 -0.00020174 -0.00125555 0.00103692 0.03292604
|
|
21 -0.00026576 -0.00123237 -0.00039477 0.00031494 -0.01660513
|
|
22 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
23 -0.00014841 -0.00001530 -0.00205450 0.00144037 0.02084682
|
|
24 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
25 0.00033364 0.00011676 -0.00149274 0.00168376 0.00917344
|
|
26 0.00000585 0.00005689 -0.70864767 -0.70860484 0.01090979
|
|
27 -0.00005832 0.00025565 -0.00892927 -0.00823795 -0.34329898
|
|
28 -0.00090499 0.00592487 0.00102154 0.00226399 -0.04541108
|
|
29 -0.00176411 0.00665823 -0.00004900 0.00493978 0.02126592
|
|
30 0.00022479 -0.00016045 0.00043054 0.00097445 0.14039958
|
|
31 -0.00000278 0.00013887 -0.00082789 -0.00047527 -0.10110445
|
|
32 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
33 0.00052962 0.00311755 0.00075180 0.00033032 0.01613367
|
|
34 -0.00099283 0.00108350 0.00019473 0.00016656 -0.04025331
|
|
35 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
36 0.00040840 0.00090593 -0.00014849 0.00095429 -0.00137661
|
|
37 -0.00018453 0.00143598 0.00045554 0.00066806 -0.00112453
|
|
38 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
39 0.00059611 -0.00022521 0.00067702 0.00074757 -0.02717654
|
|
40 -0.00026220 0.00026293 0.00015392 0.00017185 0.01652117
|
|
41 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
42 -0.00003274 -0.00013656 0.00110562 0.00092926 0.01187854
|
|
43 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
44 0.00010183 -0.00006311 0.00135515 0.00138892 0.01389489
|
|
45 0.00062170 0.00020178 -0.00125555 -0.00103692 0.03292604
|
|
46 -0.00026584 0.00123235 -0.00039477 -0.00031494 -0.01660513
|
|
47 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
48 -0.00014841 0.00001529 -0.00205450 -0.00144037 0.02084682
|
|
49 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
50 0.00033365 -0.00011674 -0.00149274 -0.00168376 0.00917344
|
|
51 -0.70871717 -0.70878306 0.00012385 -0.00009033 0.01158995
|
|
52 -0.00638248 -0.00645275 -0.00049176 0.00060895 -0.53847446
|
|
53 0.00626917 0.00570788 0.00060711 -0.00044809 -0.27395119
|
|
54 0.00265717 0.00273116 0.00195097 -0.00087302 -0.04336840
|
|
55 0.00154303 0.00149743 0.00059450 -0.00068328 0.12840327
|
|
56 -0.00073446 -0.00072383 -0.00034203 0.00029530 -0.05965744
|
|
57 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
58 -0.00078278 -0.00070226 -0.00063582 0.00065880 0.01200145
|
|
59 0.00015880 0.00043985 0.00035979 -0.00026348 0.00018457
|
|
60 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
61 -0.00036847 -0.00033285 -0.00084296 0.00038095 0.00523991
|
|
62 0.00015115 -0.00006014 0.00038738 -0.00025780 -0.00262233
|
|
63 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
64 -0.00003991 -0.00005916 -0.00032178 0.00034978 -0.01028114
|
|
65 0.00010303 0.00005727 0.00020666 -0.00020833 0.00838327
|
|
66 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
67 0.00005351 0.00008755 -0.00005788 0.00007931 0.00255618
|
|
68 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
69 0.00038610 0.00041017 -0.00000991 0.00003425 0.00568187
|
|
70 -0.00147064 -0.00154785 0.00038197 -0.00045662 0.01546678
|
|
71 -0.00012315 -0.00021875 -0.00035754 0.00029707 -0.00945021
|
|
72 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
73 -0.00176261 -0.00188791 0.00005826 0.00006317 0.00853758
|
|
74 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
75 -0.00189940 -0.00215845 -0.00022497 0.00030793 0.00504461
|
|
76 -0.70876223 0.70873801 0.00012385 0.00009033 0.01158995
|
|
77 -0.00638289 0.00645234 -0.00049176 -0.00060895 -0.53847446
|
|
78 0.00626953 -0.00570748 0.00060711 0.00044809 -0.27395119
|
|
79 0.00265735 -0.00273099 0.00195097 0.00087302 -0.04336840
|
|
80 -0.00154313 0.00149733 -0.00059450 -0.00068328 -0.12840327
|
|
81 0.00073450 -0.00072379 0.00034203 0.00029530 0.05965744
|
|
82 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
83 0.00078283 -0.00070221 0.00063582 0.00065880 -0.01200145
|
|
84 -0.00015883 0.00043983 -0.00035979 -0.00026348 -0.00018457
|
|
85 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
86 0.00036849 -0.00033282 0.00084296 0.00038095 -0.00523991
|
|
87 -0.00015115 -0.00006015 -0.00038738 -0.00025780 0.00262233
|
|
88 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
89 -0.00003991 0.00005916 -0.00032178 -0.00034978 -0.01028114
|
|
90 0.00010303 -0.00005726 0.00020666 0.00020833 0.00838327
|
|
91 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
92 0.00005352 -0.00008755 -0.00005788 -0.00007931 0.00255618
|
|
93 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
94 0.00038612 -0.00041015 -0.00000991 -0.00003425 0.00568187
|
|
95 -0.00147074 0.00154776 0.00038197 0.00045662 0.01546678
|
|
96 -0.00012317 0.00021875 -0.00035754 -0.00029707 -0.00945021
|
|
97 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
98 -0.00176273 0.00188780 0.00005826 -0.00006317 0.00853758
|
|
99 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
100 -0.00189954 0.00215833 -0.00022497 -0.00030793 0.00504461
|
|
101 0.00023292 0.00005121 -0.00066929 0.00072386 -0.05773255
|
|
102 -0.00069931 0.00086141 0.00222832 -0.00038584 -0.06472509
|
|
103 0.00034834 -0.00072476 -0.00002334 -0.00004601 -0.00327608
|
|
104 0.00015038 0.00011490 -0.00001963 0.00000626 -0.00294925
|
|
105 -0.00005221 -0.00001246 0.00013262 -0.00008128 0.00749835
|
|
106 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
107 0.00012391 0.00014844 0.00029333 -0.00022540 0.00950796
|
|
108 0.00034193 -0.00037257 -0.00054004 0.00006316 0.01808250
|
|
109 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
110 0.00023292 -0.00005120 -0.00066929 -0.00072386 -0.05773255
|
|
111 -0.00069926 -0.00086146 0.00222832 0.00038584 -0.06472509
|
|
112 0.00034829 0.00072479 -0.00002334 0.00004601 -0.00327608
|
|
113 -0.00015039 0.00011489 0.00001963 0.00000626 0.00294925
|
|
114 0.00005221 -0.00001246 -0.00013262 -0.00008128 -0.00749835
|
|
115 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
116 -0.00012392 0.00014844 -0.00029333 -0.00022540 -0.00950796
|
|
117 -0.00034191 -0.00037259 0.00054004 0.00006316 -0.01808250
|
|
118 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
6 7 8 9 10
|
|
1 0.01091838 0.01066760 -0.00554038 -0.00123412 -0.00206545
|
|
2 -0.26616730 -0.49541091 0.40438389 0.14947592 0.07372049
|
|
3 0.00361100 -0.06082612 0.14618006 -0.17351769 -0.04356517
|
|
4 0.10666471 0.02892765 -0.16417186 0.07018010 -0.01825327
|
|
5 -0.20678209 0.29657772 0.02563129 0.24169264 0.33092476
|
|
6 0.08761647 0.02845361 0.29577757 -0.28111982 0.32379143
|
|
7 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
8 -0.00308605 0.08554704 -0.08762074 0.14823102 0.09403131
|
|
9 0.02650920 0.03278749 -0.00002352 -0.01783463 -0.03073784
|
|
10 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
11 -0.01304590 -0.00753062 0.02775170 -0.01010951 -0.00270108
|
|
12 -0.01297420 0.02312625 0.02522593 -0.02698920 -0.00702648
|
|
13 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
14 -0.01191942 -0.00225665 -0.00247873 0.00088828 0.00427948
|
|
15 0.02532496 -0.02319121 -0.00714207 -0.01928876 -0.00942967
|
|
16 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
17 0.00615158 -0.00912734 -0.00300536 0.00120256 -0.00760064
|
|
18 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
19 0.01263753 0.00807173 -0.00393379 -0.01076902 -0.00349300
|
|
20 0.04674917 -0.01369740 -0.00472542 -0.08032698 -0.07054863
|
|
21 -0.02622226 0.00543837 0.02257079 -0.01094753 0.00315430
|
|
22 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
23 0.03934737 0.07696674 -0.02620212 -0.06221373 0.01247892
|
|
24 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
25 0.01297940 0.01606217 0.00884133 -0.03533600 -0.00498468
|
|
26 -0.01091838 0.01066760 0.00554038 0.00123412 -0.00206545
|
|
27 0.26616729 -0.49541091 -0.40438389 -0.14947592 0.07372049
|
|
28 -0.00361100 -0.06082612 -0.14618006 0.17351769 -0.04356517
|
|
29 -0.10666471 0.02892765 0.16417186 -0.07018010 -0.01825327
|
|
30 -0.20678209 -0.29657772 0.02563129 0.24169264 -0.33092476
|
|
31 0.08761647 -0.02845361 0.29577757 -0.28111982 -0.32379143
|
|
32 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
33 -0.00308605 -0.08554704 -0.08762074 0.14823102 -0.09403131
|
|
34 0.02650920 -0.03278749 -0.00002352 -0.01783463 0.03073784
|
|
35 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
36 -0.01304590 0.00753062 0.02775170 -0.01010951 0.00270108
|
|
37 -0.01297420 -0.02312625 0.02522593 -0.02698920 0.00702648
|
|
38 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
39 0.01191942 -0.00225665 0.00247873 -0.00088828 0.00427948
|
|
40 -0.02532496 -0.02319121 0.00714207 0.01928876 -0.00942967
|
|
41 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
42 -0.00615158 -0.00912734 0.00300536 -0.00120256 -0.00760064
|
|
43 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
44 -0.01263753 0.00807173 0.00393379 0.01076902 -0.00349300
|
|
45 -0.04674917 -0.01369740 0.00472542 0.08032698 -0.07054863
|
|
46 0.02622226 0.00543837 -0.02257079 0.01094753 0.00315430
|
|
47 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
48 -0.03934737 0.07696674 0.02620212 0.06221373 0.01247892
|
|
49 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
50 -0.01297940 0.01606217 -0.00884133 0.03533600 -0.00498468
|
|
51 0.01116640 -0.00418018 0.00210178 0.00281599 0.00114509
|
|
52 -0.56718455 0.29854969 -0.18243222 -0.24455635 -0.11257465
|
|
53 -0.30283304 0.20396032 -0.12010931 -0.25413703 -0.11286746
|
|
54 -0.06994536 0.00073761 0.03050095 -0.05185854 -0.01676367
|
|
55 0.12769443 0.12205807 -0.08603575 -0.50906424 -0.04091226
|
|
56 -0.06347236 0.00075978 0.22248171 0.07472220 0.41881202
|
|
57 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
58 0.01201366 0.05727651 -0.04290079 -0.16932578 0.01163955
|
|
59 -0.00786200 0.00327547 0.09511184 0.00698907 0.18462369
|
|
60 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
61 0.00994849 0.01074535 -0.01198619 -0.01174188 0.00500696
|
|
62 -0.00266205 -0.00259959 0.00056681 0.00759834 0.01705451
|
|
63 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
64 -0.00984096 -0.00576597 0.00122818 0.01865115 -0.00184294
|
|
65 0.00941034 0.00007002 -0.00864896 -0.00887508 -0.01313890
|
|
66 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
67 0.00154627 0.00127494 0.00454193 -0.00318200 0.00865581
|
|
68 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
69 0.00597830 -0.00112043 -0.00077781 -0.00397451 -0.00170644
|
|
70 0.01586267 -0.01559854 0.01016582 0.00537632 -0.00737001
|
|
71 -0.00631455 0.00328740 -0.00936015 0.00645236 -0.00731194
|
|
72 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
73 0.00323616 -0.00386993 0.01537693 0.00328314 0.01389871
|
|
74 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
75 0.00184624 -0.00650122 0.00823815 0.00839409 0.00306573
|
|
76 -0.01116640 -0.00418018 -0.00210178 -0.00281599 0.00114509
|
|
77 0.56718455 0.29854969 0.18243222 0.24455635 -0.11257465
|
|
78 0.30283304 0.20396032 0.12010931 0.25413703 -0.11286746
|
|
79 0.06994536 0.00073761 -0.03050095 0.05185854 -0.01676367
|
|
80 0.12769443 -0.12205807 -0.08603575 -0.50906424 0.04091226
|
|
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16 17 18 19 20
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112 0.00000000 -2.32378833 -3.90106246 -1.51140269 0.00000000
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115 -0.01196503 0.00000000 0.00000000 0.00000000 0.00258373
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21 22 23 24 25
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2 0.00000000 0.02097122 0.04846034 -0.13377309 -0.20232551
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20 0.00000000 -0.28241386 0.06441718 0.10539414 -0.00879917
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21 0.00000000 0.25316991 0.17559063 0.27073325 0.02507932
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22 0.01146376 0.00000000 0.00000000 0.00000000 0.00000000
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23 0.00000000 0.41055220 0.33631957 0.29762746 0.50287801
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24 0.01079778 0.00000000 0.00000000 0.00000000 0.00000000
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25 0.00000000 0.09981407 0.12376728 0.14305394 -0.07961866
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26 0.00000000 0.00954036 0.01351555 0.00129979 -0.02774264
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27 0.00000000 0.02097122 0.04846034 0.13377309 -0.20232551
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28 0.00000000 0.03734728 0.80093107 -0.95010490 1.57560582
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29 0.00000000 -2.11546277 2.67326909 15.69797800 5.54257137
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30 0.00000000 0.06915006 0.01738439 0.02305228 -0.01858385
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31 0.00000000 0.06113577 0.04661607 -0.12070068 0.11073299
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32 0.13568112 0.00000000 0.00000000 0.00000000 0.00000000
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33 0.00000000 0.32102895 -0.06824749 -0.69547929 0.00181671
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34 0.00000000 -0.29142379 -0.41357473 0.48747953 -0.91696392
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35 0.18294926 0.00000000 0.00000000 0.00000000 0.00000000
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36 0.00000000 1.74562191 -2.77509106 4.52067537 1.09449238
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37 0.00000000 -2.54022699 -1.56565389 6.83262810 -2.37679593
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38 2.48540772 0.00000000 0.00000000 0.00000000 0.00000000
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39 0.00000000 0.00036558 0.00950034 0.02154585 -0.01328976
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40 0.00000000 0.01015657 -0.00103602 -0.00890707 0.00091827
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41 0.00309673 0.00000000 0.00000000 0.00000000 0.00000000
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42 0.00000000 0.00149785 0.00297844 -0.00861576 -0.01875594
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43 -0.01980225 0.00000000 0.00000000 0.00000000 0.00000000
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44 0.00000000 -0.00790631 -0.00447375 0.00120826 0.02211517
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45 0.00000000 -0.28241386 0.06441718 -0.10539414 -0.00879917
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46 0.00000000 0.25316992 0.17559063 -0.27073325 0.02507932
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47 0.01146376 0.00000000 0.00000000 0.00000000 0.00000000
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48 0.00000000 0.41055220 0.33631957 -0.29762746 0.50287801
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49 0.01079778 0.00000000 0.00000000 0.00000000 0.00000000
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50 0.00000000 0.09981407 0.12376728 -0.14305394 -0.07961866
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51 0.00000000 -0.00867516 0.01087027 -0.00714431 0.00202503
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52 0.00000000 0.03904477 0.01415405 0.01885713 -0.02723407
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53 0.00000000 0.32425726 0.07591572 0.26314731 0.00724958
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54 0.00000000 2.66973037 -1.03378159 2.68276400 -1.51860653
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55 0.00000000 0.03625392 -0.04387570 -0.01427589 0.00695348
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56 0.00000000 0.01104872 -0.06066200 -0.03619772 0.01317053
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57 0.13345865 0.00000000 0.00000000 0.00000000 0.00000000
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58 0.00000000 -0.11485544 -0.02030242 -0.14623212 0.02267762
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59 0.00000000 0.12075510 -0.03458023 0.05632763 0.01199329
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60 0.06576979 0.00000000 0.00000000 0.00000000 0.00000000
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61 0.00000000 -0.23712949 -0.38144513 -0.90525583 0.73831869
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62 0.00000000 0.08181243 -0.74838853 -0.55824658 -0.17770554
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63 0.64060924 0.00000000 0.00000000 0.00000000 0.00000000
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64 0.00000000 -0.00032965 0.00016796 -0.00012497 0.00069802
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65 0.00000000 0.00026434 0.00132486 0.00072569 0.00250701
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66 0.00210721 0.00000000 0.00000000 0.00000000 0.00000000
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67 0.00000000 -0.00176703 0.00264581 0.00053753 0.00187909
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68 -0.00393411 0.00000000 0.00000000 0.00000000 0.00000000
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69 0.00000000 -0.00591106 0.00019791 -0.00499280 0.00100031
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70 0.00000000 0.00463008 0.06468907 0.03126006 0.00680954
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71 0.00000000 -0.00869276 0.01186081 -0.00768970 0.00353723
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72 -0.01481222 0.00000000 0.00000000 0.00000000 0.00000000
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73 0.00000000 -0.00565428 0.02137542 -0.02849491 -0.00996111
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74 0.00151804 0.00000000 0.00000000 0.00000000 0.00000000
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75 0.00000000 0.00127082 0.04685278 0.00294926 0.03790252
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76 0.00000000 -0.00867516 0.01087027 0.00714431 0.00202503
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77 0.00000000 0.03904477 0.01415405 -0.01885713 -0.02723407
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78 0.00000000 0.32425726 0.07591572 -0.26314731 0.00724958
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79 0.00000000 2.66973037 -1.03378159 -2.68276400 -1.51860653
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80 0.00000000 -0.03625392 0.04387570 -0.01427589 -0.00695348
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81 0.00000000 -0.01104872 0.06066200 -0.03619772 -0.01317053
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82 -0.13345865 0.00000000 0.00000000 0.00000000 0.00000000
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84 0.00000000 -0.12075510 0.03458023 0.05632763 -0.01199329
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85 -0.06576979 0.00000000 0.00000000 0.00000000 0.00000000
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86 0.00000000 0.23712949 0.38144512 -0.90525583 -0.73831869
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87 0.00000000 -0.08181243 0.74838853 -0.55824658 0.17770554
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88 -0.64060924 0.00000000 0.00000000 0.00000000 0.00000000
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89 0.00000000 -0.00032965 0.00016796 0.00012497 0.00069802
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90 0.00000000 0.00026434 0.00132486 -0.00072569 0.00250701
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91 0.00210721 0.00000000 0.00000000 0.00000000 0.00000000
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92 0.00000000 -0.00176703 0.00264581 -0.00053753 0.00187909
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93 -0.00393411 0.00000000 0.00000000 0.00000000 0.00000000
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94 0.00000000 -0.00591106 0.00019791 0.00499280 0.00100031
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95 0.00000000 0.00463008 0.06468907 -0.03126006 0.00680954
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96 0.00000000 -0.00869276 0.01186081 0.00768970 0.00353723
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97 -0.01481222 0.00000000 0.00000000 0.00000000 0.00000000
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99 0.00151804 0.00000000 0.00000000 0.00000000 0.00000000
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100 0.00000000 0.00127082 0.04685278 -0.00294926 0.03790252
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101 0.00000000 -0.00170531 -0.00531830 0.01331449 -0.12006264
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102 0.00000000 -1.07981569 -1.35653593 -1.47268594 -3.58653944
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103 0.00000000 0.34797746 -1.34163129 -6.85724391 -2.80484338
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104 0.00000000 -0.00509510 0.00528752 -0.00233822 -0.00632854
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105 0.00000000 0.00279216 0.00223145 0.01351466 0.01896332
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106 -0.01524003 0.00000000 0.00000000 0.00000000 0.00000000
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110 0.00000000 -0.00170531 -0.00531830 -0.01331449 -0.12006264
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111 0.00000000 -1.07981569 -1.35653593 1.47268593 -3.58653945
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112 0.00000000 0.34797746 -1.34163129 6.85724391 -2.80484339
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118 -0.04087052 0.00000000 0.00000000 0.00000000 0.00000000
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26 27 28 29 30
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2 0.00000000 -0.10956329 -0.06674127 0.26749996 0.00000000
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3 0.00000000 5.34256863 -0.90345888 5.05235325 0.00000000
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4 0.00000000 33.18284595 -3.78014036 -0.89243093 0.00000000
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5 0.00000000 0.06343995 -0.03057415 -0.00674522 0.00000000
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6 0.00000000 -0.11254245 0.14842894 -0.04655731 0.00000000
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7 -0.41794676 0.00000000 0.00000000 0.00000000 -0.31226522
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9 0.00000000 0.34935286 0.14714038 -0.26572238 0.00000000
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10 -0.37431305 0.00000000 0.00000000 0.00000000 -0.19682347
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11 0.00000000 -6.49127576 0.80781692 0.12812229 0.00000000
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12 0.00000000 -5.06027596 -2.11852726 0.73132052 0.00000000
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13 0.71631266 0.00000000 0.00000000 0.00000000 1.70443921
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14 0.00000000 -0.01593002 -0.01568205 0.01148867 0.00000000
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15 0.00000000 0.00714712 0.00346465 -0.02696715 0.00000000
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16 0.00098268 0.00000000 0.00000000 0.00000000 0.00257567
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17 0.00000000 -0.00675650 0.00094833 -0.01178802 0.00000000
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18 -0.01625304 0.00000000 0.00000000 0.00000000 -0.01672269
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19 0.00000000 0.01074027 0.01612456 -0.00422618 0.00000000
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20 0.00000000 1.09385372 -1.02649385 1.31597757 0.00000000
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21 0.00000000 -0.24767194 0.21979483 -0.09892225 0.00000000
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22 -0.12197529 0.00000000 0.00000000 0.00000000 0.22725695
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23 0.00000000 1.27271943 0.36602890 1.19963520 0.00000000
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24 -0.01986806 0.00000000 0.00000000 0.00000000 -0.11667022
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25 0.00000000 0.14012529 -0.15409864 0.68517233 0.00000000
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26 0.00000000 0.01224513 -0.03015109 -0.06401522 0.00000000
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27 0.00000000 0.10956329 -0.06674127 -0.26749996 0.00000000
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28 0.00000000 -5.34256863 -0.90345888 -5.05235325 0.00000000
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29 0.00000000 -33.18284595 -3.78014038 0.89243093 0.00000000
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30 0.00000000 0.06343995 0.03057415 -0.00674522 0.00000000
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31 0.00000000 -0.11254245 -0.14842894 -0.04655731 0.00000000
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32 0.41794676 0.00000000 0.00000000 0.00000000 0.31226522
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33 0.00000000 -0.51797022 0.46711401 -0.58056074 0.00000000
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34 0.00000000 0.34935286 -0.14714038 -0.26572238 0.00000000
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35 0.37431305 0.00000000 0.00000000 0.00000000 0.19682347
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36 0.00000000 -6.49127576 -0.80781692 0.12812229 0.00000000
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37 0.00000000 -5.06027596 2.11852726 0.73132052 0.00000000
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38 -0.71631266 0.00000000 0.00000000 0.00000000 -1.70443921
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39 0.00000000 0.01593002 -0.01568205 -0.01148867 0.00000000
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40 0.00000000 -0.00714712 0.00346465 0.02696715 0.00000000
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41 0.00098268 0.00000000 0.00000000 0.00000000 0.00257567
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42 0.00000000 0.00675650 0.00094833 0.01178802 0.00000000
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43 -0.01625304 0.00000000 0.00000000 0.00000000 -0.01672269
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44 0.00000000 -0.01074027 0.01612456 0.00422618 0.00000000
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45 0.00000000 -1.09385372 -1.02649385 -1.31597757 0.00000000
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46 0.00000000 0.24767194 0.21979483 0.09892225 0.00000000
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47 -0.12197529 0.00000000 0.00000000 0.00000000 0.22725695
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48 0.00000000 -1.27271943 0.36602890 -1.19963520 0.00000000
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49 -0.01986806 0.00000000 0.00000000 0.00000000 -0.11667022
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50 0.00000000 -0.14012529 -0.15409864 -0.68517233 0.00000000
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51 0.00000000 -0.00191270 0.02041726 -0.00959266 0.00000000
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52 0.00000000 -0.06897579 0.10716408 0.01584445 0.00000000
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53 0.00000000 -0.42998094 0.46003445 -0.26051922 0.00000000
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54 0.00000000 -6.07904433 2.88658472 -2.58499143 0.00000000
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55 0.00000000 -0.01164182 0.03342987 -0.07748759 0.00000000
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56 0.00000000 0.03686936 -0.14701364 0.01920068 0.00000000
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57 0.12362722 0.00000000 0.00000000 0.00000000 0.31501597
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58 0.00000000 0.14680659 -0.06541574 0.03682359 0.00000000
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59 0.00000000 0.01239899 0.09456132 -0.00617584 0.00000000
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60 0.10980790 0.00000000 0.00000000 0.00000000 0.26991661
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61 0.00000000 1.82854354 -1.97446913 2.00655764 0.00000000
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62 0.00000000 -0.75234437 1.50532977 -0.75066751 0.00000000
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63 0.51215037 0.00000000 0.00000000 0.00000000 -1.33720666
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64 0.00000000 0.00147182 -0.00272542 0.00736104 0.00000000
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65 0.00000000 0.00135103 0.00682426 -0.00209115 0.00000000
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66 0.01333131 0.00000000 0.00000000 0.00000000 -0.01073790
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67 0.00000000 0.00233597 -0.00292945 -0.00558642 0.00000000
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68 -0.00838894 0.00000000 0.00000000 0.00000000 0.00375133
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69 0.00000000 0.00296653 0.00712508 -0.00417641 0.00000000
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70 0.00000000 -0.03396856 0.09864344 -0.06297606 0.00000000
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72 -0.02348313 0.00000000 0.00000000 0.00000000 0.06502453
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73 0.00000000 -0.05605376 0.13234016 -0.06485461 0.00000000
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74 0.00784882 0.00000000 0.00000000 0.00000000 -0.03538318
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75 0.00000000 -0.03788446 0.09002421 -0.07929184 0.00000000
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76 0.00000000 0.00191270 0.02041726 0.00959266 0.00000000
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77 0.00000000 0.06897578 0.10716408 -0.01584445 0.00000000
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78 0.00000000 0.42998093 0.46003446 0.26051922 0.00000000
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79 0.00000000 6.07904433 2.88658473 2.58499143 0.00000000
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80 0.00000000 -0.01164182 -0.03342987 -0.07748759 0.00000000
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81 0.00000000 0.03686936 0.14701364 0.01920068 0.00000000
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82 -0.12362722 0.00000000 0.00000000 0.00000000 -0.31501597
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83 0.00000000 0.14680659 0.06541574 0.03682359 0.00000000
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84 0.00000000 0.01239899 -0.09456132 -0.00617584 0.00000000
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85 -0.10980790 0.00000000 0.00000000 0.00000000 -0.26991661
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86 0.00000000 1.82854354 1.97446913 2.00655764 0.00000000
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87 0.00000000 -0.75234437 -1.50532978 -0.75066751 0.00000000
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88 -0.51215037 0.00000000 0.00000000 0.00000000 1.33720666
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89 0.00000000 -0.00147182 -0.00272542 -0.00736104 0.00000000
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90 0.00000000 -0.00135103 0.00682426 0.00209115 0.00000000
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91 0.01333131 0.00000000 0.00000000 0.00000000 -0.01073790
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92 0.00000000 -0.00233597 -0.00292945 0.00558642 0.00000000
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93 -0.00838894 0.00000000 0.00000000 0.00000000 0.00375133
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94 0.00000000 -0.00296653 0.00712508 0.00417641 0.00000000
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95 0.00000000 0.03396856 0.09864344 0.06297606 0.00000000
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96 0.00000000 0.03406677 -0.04973881 0.02577320 0.00000000
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97 -0.02348313 0.00000000 0.00000000 0.00000000 0.06502453
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98 0.00000000 0.05605376 0.13234016 0.06485461 0.00000000
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99 0.00784882 0.00000000 0.00000000 0.00000000 -0.03538318
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100 0.00000000 0.03788446 0.09002421 0.07929184 0.00000000
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101 0.00000000 -0.04658298 -0.04952188 -0.00810790 0.00000000
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102 0.00000000 -5.12449961 -0.84799930 -2.43909414 0.00000000
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103 0.00000000 1.45156500 2.11633062 -0.49731017 0.00000000
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104 0.00000000 0.00563797 0.00258231 -0.00488216 0.00000000
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105 0.00000000 0.00877751 -0.01551447 -0.01615340 0.00000000
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106 -0.00345429 0.00000000 0.00000000 0.00000000 -0.00818827
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107 0.00000000 0.09547090 -0.10895002 0.07371868 0.00000000
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108 0.00000000 1.23927987 0.06030702 0.70051053 0.00000000
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109 -0.24470505 0.00000000 0.00000000 0.00000000 -0.05922927
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110 0.00000000 0.04658298 -0.04952188 0.00810790 0.00000000
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111 0.00000000 5.12449961 -0.84799930 2.43909414 0.00000000
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112 0.00000000 -1.45156500 2.11633061 0.49731017 0.00000000
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113 0.00000000 0.00563797 -0.00258231 -0.00488216 0.00000000
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114 0.00000000 0.00877751 0.01551447 -0.01615340 0.00000000
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115 0.00345429 0.00000000 0.00000000 0.00000000 0.00818827
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|
|
109 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
110 -0.59947174 0.62274748 0.04592313 0.22230156 0.85311883
|
|
111 0.06791200 0.96228551 -1.52317383 -3.84310211 5.96268168
|
|
112 0.06175869 0.04255861 -0.02203403 0.41831940 0.25124718
|
|
113 -0.09965396 -0.17142271 0.05621870 0.04485579 -0.01763932
|
|
114 -0.20105655 0.10998620 0.04965222 0.02152504 0.38395185
|
|
115 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
116 -0.47594691 -0.05617447 0.63746444 1.05517126 -0.23553536
|
|
117 0.10936351 0.18864054 -0.22462662 -1.25301027 1.40485689
|
|
118 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
116 117 118
|
|
1 -2.16587445 0.05748611 0.07139219
|
|
2 -5.87036915 0.17396447 0.23145379
|
|
3 5.95259875 3.65704704 -9.53463392
|
|
4 6.25151021 -0.68534651 -4.46304813
|
|
5 -0.29511950 -0.02023230 -0.07146245
|
|
6 0.13610329 -0.03084541 0.04051146
|
|
7 0.00000000 0.00000000 0.00000000
|
|
8 -3.35690680 2.30179328 10.65039938
|
|
9 -1.49870483 -0.84709710 0.89208618
|
|
10 0.00000000 0.00000000 0.00000000
|
|
11 -1.32034282 -0.74692452 0.56175796
|
|
12 -1.11831380 0.29997889 1.13833814
|
|
13 0.00000000 0.00000000 0.00000000
|
|
14 -1.93290571 0.15102251 -0.01540616
|
|
15 -0.18754584 -0.05642854 -0.02721441
|
|
16 0.00000000 0.00000000 0.00000000
|
|
17 -1.88518594 0.06166650 0.08193112
|
|
18 0.00000000 0.00000000 0.00000000
|
|
19 -1.66233208 0.06421938 0.10271091
|
|
20 -3.01658836 1.10252529 -0.52358485
|
|
21 1.01517623 -1.43358343 -3.88097374
|
|
22 0.00000000 0.00000000 0.00000000
|
|
23 -3.33597129 -0.27248572 -1.20706670
|
|
24 0.00000000 0.00000000 0.00000000
|
|
25 -2.96225552 -0.08401864 -1.04918845
|
|
26 2.16587445 0.05748611 -0.07139219
|
|
27 5.87036915 0.17396447 -0.23145379
|
|
28 -5.95259875 3.65704704 9.53463392
|
|
29 -6.25151021 -0.68534651 4.46304813
|
|
30 -0.29511950 0.02023230 -0.07146245
|
|
31 0.13610329 0.03084541 0.04051146
|
|
32 0.00000000 0.00000000 0.00000000
|
|
33 -3.35690680 -2.30179328 10.65039938
|
|
34 -1.49870483 0.84709710 0.89208618
|
|
35 0.00000000 0.00000000 0.00000000
|
|
36 -1.32034282 0.74692452 0.56175796
|
|
37 -1.11831380 -0.29997889 1.13833814
|
|
38 0.00000000 0.00000000 0.00000000
|
|
39 1.93290571 0.15102251 0.01540616
|
|
40 0.18754584 -0.05642854 0.02721441
|
|
41 0.00000000 0.00000000 0.00000000
|
|
42 1.88518594 0.06166650 -0.08193112
|
|
43 0.00000000 0.00000000 0.00000000
|
|
44 1.66233208 0.06421938 -0.10271091
|
|
45 3.01658836 1.10252529 0.52358485
|
|
46 -1.01517623 -1.43358343 3.88097374
|
|
47 0.00000000 0.00000000 0.00000000
|
|
48 3.33597129 -0.27248572 1.20706670
|
|
49 0.00000000 0.00000000 0.00000000
|
|
50 2.96225552 -0.08401864 1.04918845
|
|
51 0.29607176 -1.98337285 -2.09581693
|
|
52 1.15714228 -4.74389301 -5.11742740
|
|
53 0.54161923 6.54031985 5.33196194
|
|
54 2.54994517 0.90188950 1.19611822
|
|
55 0.03415667 -0.15512244 -0.17867654
|
|
56 0.01168557 0.04844333 0.09359959
|
|
57 0.00000000 0.00000000 0.00000000
|
|
58 -1.01299509 1.14546792 1.31902816
|
|
59 0.60645808 -0.47604786 -0.59125674
|
|
60 0.00000000 0.00000000 0.00000000
|
|
61 -0.83240968 0.28252723 0.06918343
|
|
62 0.60088004 0.08044698 -0.21601061
|
|
63 0.00000000 0.00000000 0.00000000
|
|
64 0.00050475 -1.63911610 -1.66490402
|
|
65 -0.07171339 0.02909843 -0.04215849
|
|
66 0.00000000 0.00000000 0.00000000
|
|
67 -0.07593315 -1.64019486 -1.63846328
|
|
68 0.00000000 0.00000000 0.00000000
|
|
69 -0.15925923 -1.58584079 -1.54700719
|
|
70 1.04050716 -3.34490348 -3.61200012
|
|
71 -0.33121808 0.00692627 0.13138119
|
|
72 0.00000000 0.00000000 0.00000000
|
|
73 0.75543101 -3.25877847 -3.64787426
|
|
74 0.00000000 0.00000000 0.00000000
|
|
75 0.55295455 -3.39882356 -3.96050735
|
|
76 -0.29607176 -1.98337285 2.09581693
|
|
77 -1.15714228 -4.74389301 5.11742740
|
|
78 -0.54161923 6.54031985 -5.33196193
|
|
79 -2.54994517 0.90188950 -1.19611822
|
|
80 0.03415667 0.15512244 -0.17867654
|
|
81 0.01168557 -0.04844333 0.09359959
|
|
82 0.00000000 0.00000000 0.00000000
|
|
83 -1.01299509 -1.14546792 1.31902816
|
|
84 0.60645808 0.47604786 -0.59125674
|
|
85 0.00000000 0.00000000 0.00000000
|
|
86 -0.83240968 -0.28252723 0.06918343
|
|
87 0.60088004 -0.08044698 -0.21601061
|
|
88 0.00000000 0.00000000 0.00000000
|
|
89 -0.00050475 -1.63911610 1.66490402
|
|
90 0.07171339 0.02909843 0.04215849
|
|
91 0.00000000 0.00000000 0.00000000
|
|
92 0.07593315 -1.64019486 1.63846328
|
|
93 0.00000000 0.00000000 0.00000000
|
|
94 0.15925923 -1.58584079 1.54700719
|
|
95 -1.04050716 -3.34490348 3.61200012
|
|
96 0.33121808 0.00692627 -0.13138119
|
|
97 0.00000000 0.00000000 0.00000000
|
|
98 -0.75543101 -3.25877848 3.64787426
|
|
99 0.00000000 0.00000000 0.00000000
|
|
100 -0.55295455 -3.39882356 3.96050735
|
|
101 0.26965897 -0.03768509 -0.15471195
|
|
102 2.88199216 -0.17101702 3.14142995
|
|
103 0.24161589 0.04420993 -0.69823783
|
|
104 0.11884642 0.08750926 0.04490280
|
|
105 -0.25056134 0.04634627 0.03773034
|
|
106 0.00000000 0.00000000 0.00000000
|
|
107 -0.00992650 0.43116227 0.79367877
|
|
108 -0.55249890 0.19403875 -1.11899443
|
|
109 0.00000000 0.00000000 0.00000000
|
|
110 -0.26965897 -0.03768509 0.15471195
|
|
111 -2.88199216 -0.17101702 -3.14142995
|
|
112 -0.24161589 0.04420993 0.69823783
|
|
113 0.11884642 -0.08750926 0.04490280
|
|
114 -0.25056134 -0.04634627 0.03773034
|
|
115 0.00000000 0.00000000 0.00000000
|
|
116 -0.00992650 -0.43116227 0.79367877
|
|
117 -0.55249890 -0.19403875 -1.11899443
|
|
118 0.00000000 0.00000000 0.00000000
|
|
|
|
---------------------------------------
|
|
MO energies
|
|
---------------------------------------
|
|
1
|
|
1 -20.61798826
|
|
2 -20.61798718
|
|
3 -11.37467655
|
|
4 -11.37404032
|
|
5 -1.44963821
|
|
6 -1.43277914
|
|
7 -0.97250328
|
|
8 -0.83044243
|
|
9 -0.71201379
|
|
10 -0.71028695
|
|
11 -0.66220445
|
|
12 -0.59744267
|
|
13 -0.53376009
|
|
14 -0.52596004
|
|
15 -0.44216827
|
|
16 0.03238290
|
|
17 0.03816984
|
|
18 0.04343755
|
|
19 0.08364813
|
|
20 0.10182136
|
|
21 0.10800395
|
|
22 0.11366493
|
|
23 0.12040914
|
|
24 0.14747917
|
|
25 0.15440403
|
|
26 0.17808505
|
|
27 0.19542742
|
|
28 0.21707220
|
|
29 0.23146020
|
|
30 0.27141315
|
|
31 0.27957871
|
|
32 0.28055390
|
|
33 0.30490958
|
|
34 0.32527851
|
|
35 0.33218050
|
|
36 0.33672695
|
|
37 0.39222612
|
|
38 0.40052683
|
|
39 0.41175085
|
|
40 0.44392941
|
|
41 0.45551332
|
|
42 0.48543757
|
|
43 0.52256764
|
|
44 0.53455316
|
|
45 0.53785024
|
|
46 0.55381626
|
|
47 0.58436722
|
|
48 0.59449880
|
|
49 0.65774308
|
|
50 0.66189064
|
|
51 0.66773447
|
|
52 0.69665188
|
|
53 0.72602639
|
|
54 0.75133195
|
|
55 0.76303861
|
|
56 0.79528855
|
|
57 0.86190125
|
|
58 0.88768643
|
|
59 0.89059456
|
|
60 0.93193091
|
|
61 0.95149200
|
|
62 1.02459140
|
|
63 1.02908628
|
|
64 1.15429698
|
|
65 1.18880324
|
|
66 1.22263693
|
|
67 1.22278747
|
|
68 1.24939006
|
|
69 1.25751904
|
|
70 1.26320953
|
|
71 1.27775695
|
|
72 1.35710566
|
|
73 1.41613213
|
|
74 1.41958802
|
|
75 1.44182709
|
|
76 1.53272516
|
|
77 1.55001864
|
|
78 1.58167107
|
|
79 1.58497799
|
|
80 1.66609703
|
|
81 1.69400203
|
|
82 1.78395905
|
|
83 1.79560881
|
|
84 1.83799278
|
|
85 1.88668543
|
|
86 1.92442667
|
|
87 1.99634269
|
|
88 2.05806485
|
|
89 2.06116862
|
|
90 2.11741378
|
|
91 2.14872915
|
|
92 2.17448792
|
|
93 2.26991218
|
|
94 2.28255252
|
|
95 2.31190201
|
|
96 2.37779411
|
|
97 2.40674715
|
|
98 2.51820714
|
|
99 2.70143509
|
|
100 2.81047015
|
|
101 3.11007567
|
|
102 3.16578299
|
|
103 3.66856562
|
|
104 3.68815763
|
|
105 3.71950112
|
|
106 3.72641209
|
|
107 3.72924784
|
|
108 3.76677774
|
|
109 3.86070910
|
|
110 3.93509602
|
|
111 4.05182778
|
|
112 4.07348231
|
|
113 4.74722012
|
|
114 4.89282353
|
|
115 5.30067712
|
|
116 5.50276885
|
|
117 10.23556956
|
|
118 10.40958569
|
|
|
|
Total CPU time for RHF = 3.860 seconds
|
|
|
|
|
|
AO to MO transformation... Please be patient
|
|
|
|
Total CPU time for AO to MO transformation = 74.697 seconds
|
|
|
|
|
|
************************************************
|
|
| One-shot G0W0 calculation |
|
|
************************************************
|
|
|
|
|
|
|
|
|
|
|
|
*** Quasiparticle energies obtained by linearization ***
|
|
|
|
|
|
-------------------------------------------------------------
|
|
| RPA@G0W0 calculation: singlet manifold |
|
|
-------------------------------------------------------------
|
|
| State | Excitation energy (au) | Excitation energy (eV) |
|
|
-------------------------------------------------------------
|
|
| 1 | 0.481617 | 13.105478 |
|
|
| 2 | 0.486957 | 13.250777 |
|
|
| 3 | 0.488420 | 13.290573 |
|
|
| 4 | 0.527142 | 14.344268 |
|
|
| 5 | 0.547553 | 14.899667 |
|
|
| 6 | 0.551760 | 15.014166 |
|
|
| 7 | 0.557630 | 15.173899 |
|
|
| 8 | 0.563872 | 15.343733 |
|
|
| 9 | 0.565009 | 15.374672 |
|
|
| 10 | 0.569892 | 15.507561 |
|
|
| 11 | 0.571119 | 15.540931 |
|
|
| 12 | 0.572722 | 15.584555 |
|
|
| 13 | 0.577348 | 15.710435 |
|
|
| 14 | 0.593119 | 16.139598 |
|
|
| 15 | 0.598210 | 16.278117 |
|
|
| 16 | 0.610681 | 16.617463 |
|
|
| 17 | 0.616447 | 16.774375 |
|
|
| 18 | 0.618644 | 16.834151 |
|
|
| 19 | 0.625042 | 17.008272 |
|
|
| 20 | 0.629996 | 17.143077 |
|
|
| 21 | 0.635762 | 17.299971 |
|
|
| 22 | 0.636635 | 17.323708 |
|
|
| 23 | 0.639303 | 17.396313 |
|
|
| 24 | 0.640479 | 17.428319 |
|
|
| 25 | 0.641119 | 17.445744 |
|
|
| 26 | 0.642104 | 17.472529 |
|
|
| 27 | 0.646678 | 17.597014 |
|
|
| 28 | 0.648736 | 17.653000 |
|
|
| 29 | 0.654550 | 17.811221 |
|
|
| 30 | 0.655240 | 17.829998 |
|
|
| 31 | 0.663535 | 18.055709 |
|
|
| 32 | 0.673658 | 18.331162 |
|
|
-------------------------------------------------------------
|
|
|
|
-------------------------------------------------------------------------------
|
|
One-shot G0W0 calculation
|
|
-------------------------------------------------------------------------------
|
|
| # | e_HF (eV) | Sigma_c (eV) | Z | e_QP (eV) |
|
|
-------------------------------------------------------------------------------
|
|
| 1 | -561.044037 | 17.099859 | 0.781717 | -547.676787 |
|
|
| 2 | -561.044008 | 17.099855 | 0.781717 | -547.676758 |
|
|
| 3 | -309.520715 | 10.448752 | 0.848237 | -300.657696 |
|
|
| 4 | -309.503402 | 10.445447 | 0.848362 | -300.641883 |
|
|
| 5 | -39.446665 | 5.162686 | 0.259507 | -38.106911 |
|
|
| 6 | -38.987906 | 5.403953 | 0.270387 | -37.526748 |
|
|
| 7 | -26.463162 | 2.538742 | 0.872869 | -24.247172 |
|
|
| 8 | -22.597490 | 1.675107 | 0.907773 | -21.076874 |
|
|
| 9 | -19.374882 | 2.053777 | 0.906209 | -17.513730 |
|
|
| 10 | -19.327893 | 1.763715 | 0.907229 | -17.727799 |
|
|
| 11 | -18.019501 | 1.594150 | 0.918895 | -16.554643 |
|
|
| 12 | -16.257243 | 0.527101 | 0.920877 | -15.771848 |
|
|
| 13 | -14.524352 | 0.428954 | 0.922929 | -14.128458 |
|
|
| 14 | -14.312102 | 1.805650 | 0.912795 | -12.663913 |
|
|
| 15 | -12.032012 | 1.159363 | 0.928845 | -10.955144 |
|
|
| 16 | 0.881184 | -0.986354 | 0.949358 | -0.055219 |
|
|
| 17 | 1.038654 | -0.131892 | 0.995451 | 0.907362 |
|
|
| 18 | 1.181996 | -0.111838 | 0.996197 | 1.070584 |
|
|
| 19 | 2.276181 | -0.178840 | 0.994197 | 2.098379 |
|
|
| 20 | 2.770700 | -0.414064 | 0.985525 | 2.362630 |
|
|
| 21 | 2.938937 | -0.299994 | 0.989165 | 2.642194 |
|
|
| 22 | 3.092980 | -0.173956 | 0.994137 | 2.920044 |
|
|
| 23 | 3.276500 | -0.131000 | 0.995467 | 3.146094 |
|
|
| 24 | 4.013113 | -0.253658 | 0.991620 | 3.761580 |
|
|
| 25 | 4.201548 | -0.292557 | 0.991032 | 3.911615 |
|
|
| 26 | 4.845941 | -0.893374 | 0.970265 | 3.979132 |
|
|
| 27 | 5.317851 | -0.202685 | 0.993206 | 5.116543 |
|
|
| 28 | 5.906835 | -0.325056 | 0.987701 | 5.585778 |
|
|
| 29 | 6.298353 | -0.331909 | 0.989963 | 5.969775 |
|
|
| 30 | 7.385528 | -0.940863 | 0.964373 | 6.478185 |
|
|
| 31 | 7.607724 | -0.534600 | 0.981988 | 7.082754 |
|
|
| 32 | 7.634261 | -0.334977 | 0.987904 | 7.303336 |
|
|
| 33 | 8.297012 | -0.593120 | 0.981558 | 7.714830 |
|
|
| 34 | 8.851279 | -0.328763 | 0.988100 | 8.526428 |
|
|
| 35 | 9.039092 | -0.594341 | 0.981395 | 8.455808 |
|
|
| 36 | 9.162807 | -0.773712 | 0.974092 | 8.409140 |
|
|
| 37 | 10.673016 | -0.632643 | 0.978608 | 10.053906 |
|
|
| 38 | 10.898890 | -0.501036 | 0.982525 | 10.406610 |
|
|
| 39 | 11.204311 | -0.583569 | 0.981060 | 10.631795 |
|
|
| 40 | 12.079935 | -1.137677 | 0.958353 | 10.989639 |
|
|
| 41 | 12.395149 | -0.926756 | 0.968573 | 11.497518 |
|
|
| 42 | 13.209429 | -0.818146 | 0.969025 | 12.416625 |
|
|
| 43 | 14.219790 | -1.223207 | 0.956292 | 13.050047 |
|
|
| 44 | 14.545932 | -0.927083 | 0.964026 | 13.652200 |
|
|
| 45 | 14.635651 | -0.986419 | 0.966563 | 13.682215 |
|
|
| 46 | 15.070108 | -0.530710 | 0.976855 | 14.551681 |
|
|
| 47 | 15.901442 | -1.389400 | 0.923374 | 14.618506 |
|
|
| 48 | 16.177136 | -1.101828 | 0.907287 | 15.177462 |
|
|
| 49 | 17.898101 | -0.806423 | 0.943111 | 17.137555 |
|
|
| 50 | 18.010962 | -1.296925 | 0.903319 | 16.839424 |
|
|
| 51 | 18.169981 | -1.191205 | 0.901220 | 17.096442 |
|
|
| 52 | 18.956863 | -1.188414 | 0.915060 | 17.869393 |
|
|
| 53 | 19.756184 | -1.683141 | 0.892639 | 18.253748 |
|
|
| 54 | 20.444784 | -1.311374 | 0.894171 | 19.272190 |
|
|
| 55 | 20.763338 | -1.080388 | 0.928287 | 19.760428 |
|
|
| 56 | 21.640904 | -1.108384 | 0.659564 | 20.909853 |
|
|
| 57 | 23.453527 | -1.951825 | 0.450435 | 22.574358 |
|
|
| 58 | 24.155178 | -0.820035 | 0.772391 | 23.521791 |
|
|
| 59 | 24.234312 | -2.067875 | 0.715813 | 22.754101 |
|
|
| 60 | 25.359132 | -1.739147 | 0.625186 | 24.271841 |
|
|
| 61 | 25.891416 | -1.698461 | 0.659017 | 24.772101 |
|
|
| 62 | 27.880552 | -1.837937 | 0.515470 | 26.933150 |
|
|
| 63 | 28.002864 | -1.833324 | 0.673296 | 26.768494 |
|
|
| 64 | 31.410021 | -1.569940 | 0.534003 | 30.571668 |
|
|
| 65 | 32.348984 | -1.828319 | 0.343381 | 31.721174 |
|
|
| 66 | 33.269645 | -1.375985 | 0.364396 | 32.768242 |
|
|
| 67 | 33.273742 | -2.258342 | 0.357328 | 32.466774 |
|
|
| 68 | 33.997635 | -1.574688 | 0.565378 | 33.107341 |
|
|
| 69 | 34.218836 | -1.208544 | 0.467715 | 33.653582 |
|
|
| 70 | 34.373682 | -1.781429 | 0.432391 | 33.603408 |
|
|
| 71 | 34.769538 | -2.106600 | 0.363585 | 34.003610 |
|
|
| 72 | 36.928726 | -1.418991 | 0.464805 | 36.269172 |
|
|
| 73 | 38.534918 | -2.411823 | 0.268591 | 37.887124 |
|
|
| 74 | 38.628958 | -2.277451 | 0.446675 | 37.611676 |
|
|
| 75 | 39.234114 | -2.308220 | 0.232579 | 38.697270 |
|
|
| 76 | 41.707576 | -1.846517 | 0.276404 | 41.197191 |
|
|
| 77 | 42.178156 | -1.994428 | 0.189954 | 41.799305 |
|
|
| 78 | 43.039462 | -2.479149 | 0.190700 | 42.566689 |
|
|
| 79 | 43.129448 | -1.745579 | 0.256888 | 42.681029 |
|
|
| 80 | 45.336809 | -2.320440 | 0.156873 | 44.972795 |
|
|
| 81 | 46.096143 | -2.098523 | 0.247764 | 45.576205 |
|
|
| 82 | 48.543998 | -3.097341 | 0.137333 | 48.118630 |
|
|
| 83 | 48.861005 | -2.698261 | 0.240514 | 48.212034 |
|
|
| 84 | 50.014331 | -3.524276 | 0.142611 | 49.511729 |
|
|
| 85 | 51.339326 | -2.341273 | 0.144748 | 51.000431 |
|
|
| 86 | 52.366317 | -2.906072 | 0.156825 | 51.910572 |
|
|
| 87 | 54.323252 | -3.224822 | 0.208449 | 53.651041 |
|
|
| 88 | 56.002797 | -2.458747 | 0.132726 | 55.676457 |
|
|
| 89 | 56.087255 | -2.535486 | 0.154896 | 55.694518 |
|
|
| 90 | 57.617764 | -2.654888 | 0.172444 | 57.159943 |
|
|
| 91 | 58.469898 | -3.117932 | 0.135590 | 58.047139 |
|
|
| 92 | 59.170830 | -2.394126 | 0.179087 | 58.742073 |
|
|
| 93 | 61.767457 | -3.208379 | 0.096204 | 61.458799 |
|
|
| 94 | 62.111418 | -2.156719 | 0.186573 | 61.709032 |
|
|
| 95 | 62.910058 | -3.056028 | 0.111395 | 62.569631 |
|
|
| 96 | 64.703073 | -2.553526 | 0.094963 | 64.460583 |
|
|
| 97 | 65.490926 | -2.899441 | 0.149059 | 65.058737 |
|
|
| 98 | 68.523907 | -2.820393 | 0.137031 | 68.137426 |
|
|
| 99 | 73.509793 | -2.162913 | 0.094994 | 73.304329 |
|
|
| 100 | 76.476788 | -2.843796 | 0.099559 | 76.193662 |
|
|
| 101 | 84.629470 | -3.449384 | 0.053311 | 84.445578 |
|
|
| 102 | 86.145343 | -1.739599 | 0.065626 | 86.031180 |
|
|
| 103 | 99.826755 | -3.165573 | 0.225115 | 99.114136 |
|
|
| 104 | 100.359881 | -3.416837 | 0.199908 | 99.676828 |
|
|
| 105 | 101.212781 | -3.292517 | 0.137171 | 100.761144 |
|
|
| 106 | 101.400838 | -3.160614 | 0.152978 | 100.917335 |
|
|
| 107 | 101.478002 | -3.049558 | 0.151243 | 101.016779 |
|
|
| 108 | 102.499243 | -3.431324 | 0.138794 | 102.022995 |
|
|
| 109 | 105.055246 | -2.380003 | 0.101097 | 104.814634 |
|
|
| 110 | 107.079417 | -3.632381 | 0.085688 | 106.768164 |
|
|
| 111 | 110.255850 | -1.826272 | 0.051030 | 110.162655 |
|
|
| 112 | 110.845100 | -3.762785 | 0.073808 | 110.567378 |
|
|
| 113 | 129.178439 | -1.479993 | 0.114593 | 129.008842 |
|
|
| 114 | 133.140510 | -2.807322 | 0.095257 | 132.873091 |
|
|
| 115 | 144.238771 | -1.943531 | 0.090281 | 144.063308 |
|
|
| 116 | 149.737967 | -1.190461 | 0.223541 | 149.471850 |
|
|
| 117 | 278.524034 | -2.358187 | 0.388576 | 277.607700 |
|
|
| 118 | 283.259255 | -2.439261 | 0.432069 | 282.205325 |
|
|
-------------------------------------------------------------------------------
|
|
G0W0 HOMO energy (eV): -10.955144
|
|
G0W0 LUMO energy (eV): -0.055219
|
|
G0W0 HOMO-LUMO gap (eV): 10.899925
|
|
-------------------------------------------------------------------------------
|
|
|
|
|
|
-------------------------------------------------------------------------------
|
|
Tr@RPA@G0W0 correlation energy (singlet) = -0.7737057014
|
|
Tr@RPA@G0W0 correlation energy (triplet) = 0.0000000000
|
|
Tr@RPA@G0W0 correlation energy = -0.7737057014
|
|
Tr@RPA@G0W0 total energy = -227.4004999911
|
|
-------------------------------------------------------------------------------
|
|
|
|
|
|
-------------------------------------------------------------
|
|
| BSE calculation: singlet manifold |
|
|
-------------------------------------------------------------
|
|
| State | Excitation energy (au) | Excitation energy (eV) |
|
|
-------------------------------------------------------------
|
|
| 1 | 0.127251 | 3.462668 |
|
|
| 2 | 0.182194 | 4.957750 |
|
|
| 3 | 0.290187 | 7.896403 |
|
|
| 4 | 0.294199 | 8.005575 |
|
|
| 5 | 0.303084 | 8.247327 |
|
|
| 6 | 0.306064 | 8.328419 |
|
|
| 7 | 0.319916 | 8.705345 |
|
|
| 8 | 0.320371 | 8.717752 |
|
|
| 9 | 0.329393 | 8.963237 |
|
|
| 10 | 0.344058 | 9.362286 |
|
|
| 11 | 0.348708 | 9.488830 |
|
|
| 12 | 0.357477 | 9.727434 |
|
|
| 13 | 0.359686 | 9.787545 |
|
|
| 14 | 0.363298 | 9.885833 |
|
|
| 15 | 0.363920 | 9.902759 |
|
|
| 16 | 0.369410 | 10.052147 |
|
|
| 17 | 0.372768 | 10.143524 |
|
|
| 18 | 0.385988 | 10.503264 |
|
|
| 19 | 0.392246 | 10.673546 |
|
|
| 20 | 0.394572 | 10.736844 |
|
|
| 21 | 0.396896 | 10.800103 |
|
|
| 22 | 0.400964 | 10.910796 |
|
|
| 23 | 0.405695 | 11.039528 |
|
|
| 24 | 0.418012 | 11.374685 |
|
|
| 25 | 0.421545 | 11.470814 |
|
|
| 26 | 0.426121 | 11.595346 |
|
|
| 27 | 0.428978 | 11.673079 |
|
|
| 28 | 0.433303 | 11.790764 |
|
|
| 29 | 0.436305 | 11.872467 |
|
|
| 30 | 0.436502 | 11.877823 |
|
|
| 31 | 0.440022 | 11.973602 |
|
|
| 32 | 0.440660 | 11.990957 |
|
|
-------------------------------------------------------------
|
|
|
|
|
|
--------------------------------
|
|
Excitation n. 1: 3.462668 eV
|
|
--------------------------------
|
|
14 -> 26 = -0.084479
|
|
15 -> 16 = -0.677604
|
|
15 -> 20 = -0.153871
|
|
|
|
--------------------------------
|
|
Excitation n. 2: 4.957750 eV
|
|
--------------------------------
|
|
14 -> 16 = 0.646523
|
|
14 -> 20 = 0.150407
|
|
15 -> 21 = 0.116960
|
|
15 -> 26 = 0.163188
|
|
15 -> 30 = 0.110413
|
|
|
|
--------------------------------
|
|
Excitation n. 3: 7.896403 eV
|
|
--------------------------------
|
|
14 -> 19 = 0.101334
|
|
15 -> 17 = 0.646464
|
|
15 -> 22 = 0.101957
|
|
15 -> 25 = -0.221270
|
|
|
|
--------------------------------
|
|
Excitation n. 4: 8.005575 eV
|
|
--------------------------------
|
|
9 -> 16 = 0.070913
|
|
14 -> 16 = -0.221169
|
|
15 -> 21 = 0.442106
|
|
15 -> 26 = 0.455954
|
|
15 -> 30 = 0.186556
|
|
|
|
--------------------------------
|
|
Excitation n. 5: 8.247327 eV
|
|
--------------------------------
|
|
14 -> 17 = -0.127827
|
|
15 -> 18 = 0.623467
|
|
15 -> 19 = -0.125624
|
|
15 -> 24 = 0.221599
|
|
15 -> 27 = 0.098316
|
|
15 -> 33 = -0.072150
|
|
|
|
--------------------------------
|
|
Excitation n. 6: 8.328419 eV
|
|
--------------------------------
|
|
13 -> 16 = 0.675893
|
|
13 -> 20 = 0.131547
|
|
15 -> 19 = -0.082721
|
|
|
|
--------------------------------
|
|
Excitation n. 7: 8.705345 eV
|
|
--------------------------------
|
|
14 -> 26 = 0.161148
|
|
15 -> 16 = -0.172877
|
|
15 -> 20 = 0.655693
|
|
|
|
--------------------------------
|
|
Excitation n. 8: 8.717752 eV
|
|
--------------------------------
|
|
14 -> 17 = 0.217919
|
|
14 -> 22 = 0.092604
|
|
15 -> 18 = 0.163264
|
|
15 -> 19 = 0.600587
|
|
15 -> 24 = 0.115195
|
|
15 -> 29 = 0.101864
|
|
15 -> 33 = 0.079020
|
|
15 -> 35 = -0.078359
|
|
|
|
--------------------------------
|
|
Excitation n. 9: 8.963237 eV
|
|
--------------------------------
|
|
9 -> 26 = -0.102551
|
|
9 -> 30 = -0.075569
|
|
10 -> 16 = -0.097625
|
|
11 -> 16 = -0.634487
|
|
11 -> 20 = -0.147997
|
|
14 -> 21 = 0.115450
|
|
14 -> 26 = 0.116910
|
|
15 -> 20 = -0.088781
|
|
|
|
--------------------------------
|
|
Excitation n. 10: 9.362286 eV
|
|
--------------------------------
|
|
10 -> 16 = 0.381351
|
|
10 -> 20 = 0.100812
|
|
11 -> 16 = -0.206993
|
|
14 -> 21 = -0.340894
|
|
14 -> 26 = -0.341994
|
|
14 -> 30 = -0.178028
|
|
15 -> 20 = 0.139285
|
|
|
|
---------------------------------------------------------------------------------------------------
|
|
First-order dynamical correction to static Bethe-Salpeter excitation energies
|
|
---------------------------------------------------------------------------------------------------
|
|
BSE neutral excitation must be lower than the GW gap = 10.899925 eV
|
|
---------------------------------------------------------------------------------------------------
|
|
# Static (eV) Dynamic (eV) Correction (eV) Renorm. (eV)
|
|
---------------------------------------------------------------------------------------------------
|
|
1 3.462668 3.137134 -0.325533 1.027634
|
|
2 4.957750 4.551739 -0.406011 1.033529
|
|
3 7.896403 7.861289 -0.035114 1.004013
|
|
4 8.005575 7.888819 -0.116756 1.008947
|
|
5 8.247327 8.218993 -0.028334 1.002904
|
|
6 8.328419 8.123169 -0.205249 1.024522
|
|
7 8.705345 8.655506 -0.049839 1.004948
|
|
8 8.717752 8.654766 -0.062986 1.007480
|
|
9 8.963237 8.588114 -0.375123 1.030837
|
|
10 9.362286 9.075753 -0.286532 1.024347
|
|
---------------------------------------------------------------------------------------------------
|
|
|
|
|
|
-------------------------------------------------------------
|
|
| BSE calculation: triplet manifold |
|
|
-------------------------------------------------------------
|
|
| State | Excitation energy (au) | Excitation energy (eV) |
|
|
-------------------------------------------------------------
|
|
| 1 | 0.101887 | 2.772478 |
|
|
| 2 | 0.155619 | 4.234598 |
|
|
| 3 | 0.184244 | 5.013526 |
|
|
| 4 | 0.228758 | 6.224825 |
|
|
| 5 | 0.284808 | 7.750017 |
|
|
| 6 | 0.285047 | 7.756526 |
|
|
| 7 | 0.293045 | 7.974150 |
|
|
| 8 | 0.293265 | 7.980149 |
|
|
| 9 | 0.312464 | 8.502568 |
|
|
| 10 | 0.318519 | 8.667348 |
|
|
| 11 | 0.324269 | 8.823822 |
|
|
| 12 | 0.325087 | 8.846079 |
|
|
| 13 | 0.339440 | 9.236646 |
|
|
| 14 | 0.355673 | 9.678347 |
|
|
| 15 | 0.358456 | 9.754093 |
|
|
| 16 | 0.359015 | 9.769289 |
|
|
| 17 | 0.370037 | 10.069214 |
|
|
| 18 | 0.370178 | 10.073050 |
|
|
| 19 | 0.383564 | 10.437296 |
|
|
| 20 | 0.390774 | 10.633497 |
|
|
| 21 | 0.393054 | 10.695547 |
|
|
| 22 | 0.394473 | 10.734159 |
|
|
| 23 | 0.400669 | 10.902767 |
|
|
| 24 | 0.409448 | 11.141649 |
|
|
| 25 | 0.415504 | 11.306434 |
|
|
| 26 | 0.416422 | 11.331422 |
|
|
| 27 | 0.419651 | 11.419287 |
|
|
| 28 | 0.421367 | 11.465978 |
|
|
| 29 | 0.425805 | 11.586751 |
|
|
| 30 | 0.425979 | 11.591475 |
|
|
| 31 | 0.428621 | 11.663360 |
|
|
| 32 | 0.431523 | 11.742342 |
|
|
-------------------------------------------------------------
|
|
|
|
|
|
--------------------------------
|
|
Excitation n. 1: 2.772478 eV
|
|
--------------------------------
|
|
14 -> 26 = 0.091055
|
|
14 -> 30 = 0.078825
|
|
15 -> 16 = 0.670910
|
|
15 -> 20 = 0.164335
|
|
|
|
--------------------------------
|
|
Excitation n. 2: 4.234598 eV
|
|
--------------------------------
|
|
14 -> 16 = -0.634620
|
|
14 -> 20 = -0.152180
|
|
15 -> 21 = -0.130628
|
|
15 -> 26 = -0.175341
|
|
15 -> 30 = -0.131356
|
|
|
|
--------------------------------
|
|
Excitation n. 3: 5.013526 eV
|
|
--------------------------------
|
|
12 -> 21 = -0.089384
|
|
12 -> 26 = -0.138161
|
|
12 -> 30 = -0.120169
|
|
13 -> 16 = -0.656873
|
|
13 -> 20 = -0.168082
|
|
13 <- 16 = -0.088714
|
|
|
|
--------------------------------
|
|
Excitation n. 4: 6.224825 eV
|
|
--------------------------------
|
|
12 -> 16 = -0.610746
|
|
12 -> 20 = -0.165690
|
|
13 -> 21 = -0.144140
|
|
13 -> 26 = -0.210575
|
|
13 -> 30 = -0.169232
|
|
13 -> 40 = -0.082381
|
|
|
|
--------------------------------
|
|
Excitation n. 5: 7.750017 eV
|
|
--------------------------------
|
|
14 -> 19 = -0.106937
|
|
15 -> 17 = -0.635680
|
|
15 -> 22 = -0.079874
|
|
15 -> 25 = 0.233988
|
|
15 -> 28 = -0.076873
|
|
|
|
--------------------------------
|
|
Excitation n. 6: 7.756526 eV
|
|
--------------------------------
|
|
9 -> 16 = -0.106093
|
|
14 -> 16 = 0.239294
|
|
15 -> 21 = -0.418478
|
|
15 -> 26 = -0.451313
|
|
15 -> 30 = -0.192341
|
|
|
|
--------------------------------
|
|
Excitation n. 7: 7.974150 eV
|
|
--------------------------------
|
|
14 -> 17 = -0.107026
|
|
15 -> 18 = 0.599247
|
|
15 -> 24 = 0.274660
|
|
15 -> 27 = 0.111280
|
|
15 -> 33 = -0.101441
|
|
|
|
--------------------------------
|
|
Excitation n. 8: 7.980149 eV
|
|
--------------------------------
|
|
9 -> 21 = -0.081693
|
|
9 -> 26 = -0.124470
|
|
9 -> 30 = -0.099569
|
|
10 -> 16 = -0.170896
|
|
11 -> 16 = -0.585932
|
|
11 -> 20 = -0.148184
|
|
14 -> 21 = 0.142446
|
|
14 -> 26 = 0.175371
|
|
14 -> 30 = 0.101124
|
|
|
|
--------------------------------
|
|
Excitation n. 9: 8.502568 eV
|
|
--------------------------------
|
|
14 -> 17 = -0.220514
|
|
14 -> 22 = -0.107668
|
|
14 -> 25 = 0.074699
|
|
15 -> 18 = -0.079282
|
|
15 -> 19 = -0.600679
|
|
15 -> 24 = -0.108500
|
|
15 -> 27 = 0.077805
|
|
15 -> 29 = -0.120683
|
|
15 -> 33 = -0.094243
|
|
15 -> 35 = 0.109331
|
|
|
|
--------------------------------
|
|
Excitation n. 10: 8.667348 eV
|
|
--------------------------------
|
|
14 -> 26 = -0.113718
|
|
15 -> 16 = 0.177328
|
|
15 -> 20 = -0.667736
|
|
|
|
---------------------------------------------------------------------------------------------------
|
|
First-order dynamical correction to static Bethe-Salpeter excitation energies
|
|
---------------------------------------------------------------------------------------------------
|
|
BSE neutral excitation must be lower than the GW gap = 10.899925 eV
|
|
---------------------------------------------------------------------------------------------------
|
|
# Static (eV) Dynamic (eV) Correction (eV) Renorm. (eV)
|
|
---------------------------------------------------------------------------------------------------
|
|
1 2.772478 2.380746 -0.391733 1.028447
|
|
2 4.234598 3.754658 -0.479940 1.034252
|
|
3 5.013526 4.466155 -0.547371 1.033519
|
|
4 6.224825 5.613527 -0.611298 1.038461
|
|
5 7.750017 7.699506 -0.050510 1.004796
|
|
6 7.756526 7.603515 -0.153011 1.010447
|
|
7 7.974150 7.911030 -0.063120 1.004523
|
|
8 7.980149 7.478472 -0.501677 1.033735
|
|
9 8.502568 8.408879 -0.093689 1.009022
|
|
10 8.667348 8.624810 -0.042538 1.004312
|
|
---------------------------------------------------------------------------------------------------
|
|
|
|
|
|
-------------------------------------------------------------------------------
|
|
Tr@BSE@G0W0 correlation energy (singlet) = -0.6379658819
|
|
Tr@BSE@G0W0 correlation energy (triplet) = -0.1364193999
|
|
Tr@BSE@G0W0 correlation energy = -0.7743852818
|
|
Tr@BSE@G0W0 total energy = -227.4011795715
|
|
-------------------------------------------------------------------------------
|
|
|
|
Total CPU time for G0W0 = 4033.467 seconds
|
|
|
|
Total CPU time for QuAcK = 4130.901 seconds
|
|
|