17247 lines
1.3 MiB
17247 lines
1.3 MiB
2080 significant shell pairs computed in 0.005788 seconds
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0
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Computed Electron repulsion integrals Integrals in parallel in 368.265689 seconds
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******************************************************************************************
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* QuAcK QuAcK QuAcK *
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* __ __ __ __ __ __ __ __ __ *
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* <(o )___ <(o )___ <(o )___ <(o )___ <(o )___ <(o )___ <(o )___ <(o )___ <(o )___ *
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* ( ._> / ( ._> / ( ._> / ( ._> / ( ._> / ( ._> / ( ._> / ( ._> / ( ._> / *
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*|--------------------------------------------------------------------------------------|*
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******************************************************************************************
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----------------------
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Number of atoms 8
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----------------------
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----------------------
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Number of spin-up electron 15
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Number of spin-down electron 13
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Total number of electron 28
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----------------------
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----------------------
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Number of core electron 0
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Number of Rydberg electron 0
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----------------------
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------------------
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Molecular geometry
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------------------
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Atom n. 1
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Z = 6.0000000000
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Atom coordinates: 0.0000000000 0.0000000000 0.0000000000
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Atom n. 2
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Z = 6.0000000000
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Atom coordinates: 0.0000000000 0.0000000000 2.7193158945
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Atom n. 3
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Z = 6.0000000000
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Atom coordinates: 2.7193158945 0.0000000000 0.0000000000
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Atom n. 4
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Z = 6.0000000000
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Atom coordinates: 2.7193158945 0.0000000000 2.7193158945
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Atom n. 5
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Z = 1.0000000000
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Atom coordinates: 4.1531002388 0.0000000000 4.1531002388
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Atom n. 6
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Z = 1.0000000000
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Atom coordinates: -1.4337843443 0.0000000000 4.1531002388
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Atom n. 7
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Z = 1.0000000000
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Atom coordinates: -1.4337843443 0.0000000000 -1.4337843443
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Atom n. 8
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Z = 1.0000000000
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Atom coordinates: 4.1531002388 0.0000000000 -1.4337843443
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------------------
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Nuclear repulsion energy = 99.4931812786
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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 10
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------------------
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s-type shell with K = 10
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Exponents Contraction
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8236.0000000000 0.0005310000
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1235.0000000000 0.0041080000
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280.8000000000 0.0210870000
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79.2700000000 0.0818530000
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25.5900000000 0.2348170000
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8.9970000000 0.4344010000
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3.3190000000 0.3461290000
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0.9059000000 0.0393780000
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0.3643000000 -0.0089830000
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0.1285000000 0.0023850000
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s-type shell with K = 10
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Exponents Contraction
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8236.0000000000 -0.0001130000
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1235.0000000000 -0.0008780000
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280.8000000000 -0.0045400000
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79.2700000000 -0.0181330000
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25.5900000000 -0.0557600000
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8.9970000000 -0.1268950000
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3.3190000000 -0.1703520000
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0.9059000000 0.1403820000
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0.3643000000 0.5986840000
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0.1285000000 0.3953890000
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s-type shell with K = 1
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Exponents Contraction
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0.9059000000 1.0000000000
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s-type shell with K = 1
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Exponents Contraction
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0.1285000000 1.0000000000
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p-type shell with K = 5
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Exponents Contraction
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18.7100000000 0.0140310000
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4.1330000000 0.0868660000
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1.2000000000 0.2902160000
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0.3827000000 0.5010080000
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0.1209000000 0.3434060000
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p-type shell with K = 1
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Exponents Contraction
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0.3827000000 1.0000000000
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p-type shell with K = 1
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Exponents Contraction
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0.1209000000 1.0000000000
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d-type shell with K = 1
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Exponents Contraction
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1.0970000000 1.0000000000
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d-type shell with K = 1
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Exponents Contraction
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0.3180000000 1.0000000000
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f-type shell with K = 1
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Exponents Contraction
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0.7610000000 1.0000000000
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------------------
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Atom n. 2
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number of shells 10
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------------------
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s-type shell with K = 10
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Exponents Contraction
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8236.0000000000 0.0005310000
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1235.0000000000 0.0041080000
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280.8000000000 0.0210870000
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79.2700000000 0.0818530000
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25.5900000000 0.2348170000
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8.9970000000 0.4344010000
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3.3190000000 0.3461290000
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0.9059000000 0.0393780000
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0.3643000000 -0.0089830000
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0.1285000000 0.0023850000
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s-type shell with K = 10
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Exponents Contraction
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8236.0000000000 -0.0001130000
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1235.0000000000 -0.0008780000
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280.8000000000 -0.0045400000
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79.2700000000 -0.0181330000
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25.5900000000 -0.0557600000
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8.9970000000 -0.1268950000
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3.3190000000 -0.1703520000
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0.9059000000 0.1403820000
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0.3643000000 0.5986840000
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0.1285000000 0.3953890000
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s-type shell with K = 1
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Exponents Contraction
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0.9059000000 1.0000000000
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s-type shell with K = 1
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Exponents Contraction
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0.1285000000 1.0000000000
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p-type shell with K = 5
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Exponents Contraction
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18.7100000000 0.0140310000
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4.1330000000 0.0868660000
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1.2000000000 0.2902160000
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0.3827000000 0.5010080000
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0.1209000000 0.3434060000
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p-type shell with K = 1
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Exponents Contraction
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0.3827000000 1.0000000000
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p-type shell with K = 1
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Exponents Contraction
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0.1209000000 1.0000000000
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d-type shell with K = 1
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Exponents Contraction
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1.0970000000 1.0000000000
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d-type shell with K = 1
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Exponents Contraction
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0.3180000000 1.0000000000
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f-type shell with K = 1
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Exponents Contraction
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0.7610000000 1.0000000000
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------------------
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Atom n. 3
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number of shells 10
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------------------
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s-type shell with K = 10
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Exponents Contraction
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8236.0000000000 0.0005310000
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1235.0000000000 0.0041080000
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280.8000000000 0.0210870000
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79.2700000000 0.0818530000
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25.5900000000 0.2348170000
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8.9970000000 0.4344010000
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3.3190000000 0.3461290000
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0.9059000000 0.0393780000
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0.3643000000 -0.0089830000
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0.1285000000 0.0023850000
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s-type shell with K = 10
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Exponents Contraction
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8236.0000000000 -0.0001130000
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1235.0000000000 -0.0008780000
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280.8000000000 -0.0045400000
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79.2700000000 -0.0181330000
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25.5900000000 -0.0557600000
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8.9970000000 -0.1268950000
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3.3190000000 -0.1703520000
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0.9059000000 0.1403820000
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0.3643000000 0.5986840000
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0.1285000000 0.3953890000
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s-type shell with K = 1
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Exponents Contraction
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0.9059000000 1.0000000000
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s-type shell with K = 1
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Exponents Contraction
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0.1285000000 1.0000000000
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p-type shell with K = 5
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Exponents Contraction
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18.7100000000 0.0140310000
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4.1330000000 0.0868660000
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1.2000000000 0.2902160000
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0.3827000000 0.5010080000
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0.1209000000 0.3434060000
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p-type shell with K = 1
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Exponents Contraction
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0.3827000000 1.0000000000
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p-type shell with K = 1
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Exponents Contraction
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0.1209000000 1.0000000000
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d-type shell with K = 1
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Exponents Contraction
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1.0970000000 1.0000000000
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d-type shell with K = 1
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Exponents Contraction
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0.3180000000 1.0000000000
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f-type shell with K = 1
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Exponents Contraction
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0.7610000000 1.0000000000
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------------------
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Atom n. 4
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number of shells 10
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------------------
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s-type shell with K = 10
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Exponents Contraction
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8236.0000000000 0.0005310000
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1235.0000000000 0.0041080000
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280.8000000000 0.0210870000
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79.2700000000 0.0818530000
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25.5900000000 0.2348170000
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8.9970000000 0.4344010000
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3.3190000000 0.3461290000
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0.9059000000 0.0393780000
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0.3643000000 -0.0089830000
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0.1285000000 0.0023850000
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s-type shell with K = 10
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Exponents Contraction
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8236.0000000000 -0.0001130000
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1235.0000000000 -0.0008780000
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280.8000000000 -0.0045400000
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79.2700000000 -0.0181330000
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|
25.5900000000 -0.0557600000
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8.9970000000 -0.1268950000
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3.3190000000 -0.1703520000
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0.9059000000 0.1403820000
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0.3643000000 0.5986840000
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0.1285000000 0.3953890000
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|
s-type shell with K = 1
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Exponents Contraction
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0.9059000000 1.0000000000
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s-type shell with K = 1
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Exponents Contraction
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0.1285000000 1.0000000000
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p-type shell with K = 5
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Exponents Contraction
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18.7100000000 0.0140310000
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4.1330000000 0.0868660000
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1.2000000000 0.2902160000
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0.3827000000 0.5010080000
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0.1209000000 0.3434060000
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|
p-type shell with K = 1
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Exponents Contraction
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0.3827000000 1.0000000000
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p-type shell with K = 1
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Exponents Contraction
|
|
0.1209000000 1.0000000000
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|
d-type shell with K = 1
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|
Exponents Contraction
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|
1.0970000000 1.0000000000
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d-type shell with K = 1
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Exponents Contraction
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0.3180000000 1.0000000000
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f-type shell with K = 1
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Exponents Contraction
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0.7610000000 1.0000000000
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------------------
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Atom n. 5
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number of shells 6
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------------------
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s-type shell with K = 5
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Exponents Contraction
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33.8700000000 0.0060680000
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5.0950000000 0.0453080000
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1.1590000000 0.2028220000
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0.3258000000 0.5039030000
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0.1027000000 0.3834210000
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s-type shell with K = 1
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Exponents Contraction
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0.3258000000 1.0000000000
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s-type shell with K = 1
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Exponents Contraction
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0.1027000000 1.0000000000
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p-type shell with K = 1
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Exponents Contraction
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1.4070000000 1.0000000000
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p-type shell with K = 1
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Exponents Contraction
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0.3880000000 1.0000000000
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d-type shell with K = 1
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Exponents Contraction
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1.0570000000 1.0000000000
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------------------
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Atom n. 6
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number of shells 6
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------------------
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s-type shell with K = 5
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Exponents Contraction
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33.8700000000 0.0060680000
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5.0950000000 0.0453080000
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1.1590000000 0.2028220000
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0.3258000000 0.5039030000
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|
0.1027000000 0.3834210000
|
|
s-type shell with K = 1
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Exponents Contraction
|
|
0.3258000000 1.0000000000
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|
s-type shell with K = 1
|
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Exponents Contraction
|
|
0.1027000000 1.0000000000
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|
p-type shell with K = 1
|
|
Exponents Contraction
|
|
1.4070000000 1.0000000000
|
|
p-type shell with K = 1
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Exponents Contraction
|
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0.3880000000 1.0000000000
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d-type shell with K = 1
|
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Exponents Contraction
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1.0570000000 1.0000000000
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------------------
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Atom n. 7
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number of shells 6
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------------------
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s-type shell with K = 5
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Exponents Contraction
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33.8700000000 0.0060680000
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5.0950000000 0.0453080000
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1.1590000000 0.2028220000
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0.3258000000 0.5039030000
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0.1027000000 0.3834210000
|
|
s-type shell with K = 1
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Exponents Contraction
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0.3258000000 1.0000000000
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s-type shell with K = 1
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Exponents Contraction
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0.1027000000 1.0000000000
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p-type shell with K = 1
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Exponents Contraction
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1.4070000000 1.0000000000
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p-type shell with K = 1
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Exponents Contraction
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0.3880000000 1.0000000000
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d-type shell with K = 1
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Exponents Contraction
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1.0570000000 1.0000000000
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------------------
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Atom n. 8
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number of shells 6
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------------------
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s-type shell with K = 5
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Exponents Contraction
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33.8700000000 0.0060680000
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5.0950000000 0.0453080000
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1.1590000000 0.2028220000
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0.3258000000 0.5039030000
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0.1027000000 0.3834210000
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|
s-type shell with K = 1
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Exponents Contraction
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0.3258000000 1.0000000000
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s-type shell with K = 1
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Exponents Contraction
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0.1027000000 1.0000000000
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p-type shell with K = 1
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Exponents Contraction
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1.4070000000 1.0000000000
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p-type shell with K = 1
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Exponents Contraction
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0.3880000000 1.0000000000
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d-type shell with K = 1
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Exponents Contraction
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1.0570000000 1.0000000000
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------------------
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Number of shells 64
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------------------
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------------------
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Number of basis functions 200
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------------------
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Scaling integrals by 1.0000000000000000
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Total CPU time for reading integrals = 354.950 seconds
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Lowdin orthogonalization
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************************************************
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* Unrestricted Hartree-Fock calculation *
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************************************************
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----------------------------------------------------------
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| # | E(UHF) | Ex(UHF) | Conv |
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----------------------------------------------------------
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| 1 | -121.2550100876 | -29.1886527977 | 1.000000 |
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| 2 | -125.8811312065 | -18.9580177803 | 0.540903 |
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| 3 | -153.5182894772 | -22.3599946288 | 0.060030 |
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| 4 | -153.6803442648 | -22.2452054766 | 0.026336 |
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| 5 | -153.6989033060 | -22.2059942094 | 0.012971 |
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| 6 | -153.7029087418 | -22.1743168003 | 0.006621 |
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| 7 | -153.7043761409 | -22.1562114384 | 0.004508 |
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| 8 | -153.7052546879 | -22.1309794053 | 0.002124 |
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| 9 | -153.7054417250 | -22.1295595739 | 0.000590 |
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|
| 10 | -153.7054766066 | -22.1290473948 | 0.000235 |
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|
| 11 | -153.7054791414 | -22.1296895791 | 0.000109 |
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|
| 12 | -153.7054799865 | -22.1295130346 | 0.000070 |
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|
| 13 | -153.7054803097 | -22.1296741322 | 0.000038 |
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|
| 14 | -153.7054803880 | -22.1295695402 | 0.000047 |
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|
| 15 | -153.7054799062 | -22.1302433442 | 0.000130 |
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|
| 16 | -153.7054804169 | -22.1297779546 | 0.000040 |
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|
| 17 | -153.7054804203 | -22.1297254177 | 0.000030 |
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|
| 18 | -153.7054804260 | -22.1297457997 | 0.000032 |
|
|
| 19 | -153.7054804023 | -22.1297923443 | 0.000044 |
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|
| 20 | -153.7054804185 | -22.1297622311 | 0.000037 |
|
|
| 21 | -153.7054804219 | -22.1297577331 | 0.000034 |
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|
| 22 | -153.7054804523 | -22.1296967592 | 0.000015 |
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|
| 23 | -153.7054804586 | -22.1296454814 | 0.000021 |
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|
| 24 | -153.7054804600 | -22.1296496683 | 0.000020 |
|
|
| 25 | -153.7054804599 | -22.1296487809 | 0.000020 |
|
|
| 26 | -153.7054804608 | -22.1296511908 | 0.000019 |
|
|
| 27 | -153.7054804620 | -22.1296543351 | 0.000018 |
|
|
| 28 | -153.7054804707 | -22.1297473253 | 0.000017 |
|
|
| 29 | -153.7054804762 | -22.1296847496 | 0.000007 |
|
|
| 30 | -153.7054804774 | -22.1297017965 | 0.000003 |
|
|
| 31 | -153.7054804777 | -22.1297001952 | 0.000003 |
|
|
| 32 | -153.7054804779 | -22.1297012661 | 0.000003 |
|
|
| 33 | -153.7054804779 | -22.1296997184 | 0.000003 |
|
|
| 34 | -153.7054804781 | -22.1297053600 | 0.000002 |
|
|
| 35 | -153.7054804782 | -22.1297056834 | 0.000002 |
|
|
| 36 | -153.7054804781 | -22.1297053192 | 0.000002 |
|
|
| 37 | -153.7054804781 | -22.1297046836 | 0.000002 |
|
|
| 38 | -153.7054804783 | -22.1297090456 | 0.000001 |
|
|
| 39 | -153.7054804782 | -22.1297121066 | 0.000002 |
|
|
| 40 | -153.7054804783 | -22.1297072254 | 0.000001 |
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|
| 41 | -153.7054804783 | -22.1297088434 | 0.000001 |
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| 42 | -153.7054804783 | -22.1297068881 | 0.000001 |
|
|
| 43 | -153.7054804783 | -22.1297061001 | 0.000001 |
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|
| 44 | -153.7054804783 | -22.1297056562 | 0.000001 |
|
|
| 45 | -153.7054804784 | -22.1297072571 | 0.000001 |
|
|
| 46 | -153.7054804784 | -22.1297090051 | 0.000000 |
|
|
| 47 | -153.7054804784 | -22.1297087516 | 0.000000 |
|
|
| 48 | -153.7054804784 | -22.1297088519 | 0.000000 |
|
|
| 49 | -153.7054804784 | -22.1297089913 | 0.000000 |
|
|
| 50 | -153.7054804784 | -22.1297084574 | 0.000000 |
|
|
| 51 | -153.7054804784 | -22.1297086197 | 0.000000 |
|
|
----------------------------------------------------------
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|
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-------------------------------------------------
|
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Summary
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-------------------------------------------------
|
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One-electron energy: -403.2156158106 au
|
|
One-electron a energy: -211.4083221086 au
|
|
One-electron b energy: -191.8072937020 au
|
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Kinetic energy: 153.5114460827 au
|
|
Kinetic a energy: 78.0259133770 au
|
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Kinetic b energy: 75.4855327057 au
|
|
Potential energy: -556.7270618933 au
|
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Potential a energy: -289.4342354856 au
|
|
Potential b energy: -267.2928264077 au
|
|
-------------------------------------------------
|
|
Two-electron energy: 150.0169540536 au
|
|
Two-electron aa energy: 36.7925744747 au
|
|
Two-electron ab energy: 85.7148666612 au
|
|
Two-electron bb energy: 27.5095129177 au
|
|
Hartree energy: 172.1466626733 au
|
|
Hartree aa energy: 48.2879131199 au
|
|
Hartree ab energy: 85.7148666612 au
|
|
Hartree bb energy: 38.1438828922 au
|
|
Exchange energy: -22.1297086197 au
|
|
Exchange a energy: -11.4953386452 au
|
|
Exchange b energy: -10.6343699745 au
|
|
-------------------------------------------------
|
|
Electronic energy: -253.1986617570 au
|
|
Nuclear repulsion: 99.4931812786 au
|
|
UHF energy: -153.7054804784 au
|
|
-------------------------------------------------
|
|
UHF HOMO a energy: -7.864093 eV
|
|
UHF LUMO a energy: 4.380461 eV
|
|
UHF HOMOa-LUMOa gap: 12.244554 eV
|
|
-------------------------------------------------
|
|
UHF HOMO b energy: -10.411571 eV
|
|
UHF LUMO b energy: 2.684547 eV
|
|
UHF HOMOb-LUMOb gap : 13.096119 eV
|
|
-------------------------------------------------
|
|
S (exact) : 3.000000
|
|
S : 3.011584
|
|
<S**2> (exact) : 2.000000
|
|
<S**2> : 2.017409
|
|
-------------------------------------------------
|
|
Dipole moment (Debye)
|
|
X Y Z Tot.
|
|
-0.000000 -0.000000 -0.000000 0.000000
|
|
-------------------------------------------------
|
|
|
|
-----------------------------------------
|
|
UHF spin-up orbital coefficients
|
|
-----------------------------------------
|
|
1 2 3 4 5
|
|
1 0.49876868 -0.70601423 0.00000016 -0.49968714 0.01609266
|
|
2 -0.00102841 0.00024188 0.00000000 -0.00075854 -0.41627252
|
|
3 0.00306373 -0.00592016 0.00000000 -0.00520740 0.00715544
|
|
4 -0.00184045 0.00780120 -0.00000000 0.02504971 0.09905391
|
|
5 0.00092681 0.00001229 -0.00082995 0.00057464 -0.12159721
|
|
6 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
7 0.00092681 0.00001229 0.00082995 0.00057464 -0.12159721
|
|
8 -0.00245708 0.00185521 0.00116479 0.00005705 0.03332720
|
|
9 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
10 -0.00245708 0.00185521 -0.00116479 0.00005705 0.03332720
|
|
11 -0.00042757 0.00147778 0.00010695 0.00554821 0.03875912
|
|
12 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
13 -0.00042757 0.00147778 -0.00010695 0.00554821 0.03875912
|
|
14 0.00044960 -0.00102681 -0.00006889 -0.00076534 -0.00590393
|
|
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
16 0.00021764 -0.00028362 0.00000000 -0.00017153 -0.00414421
|
|
17 0.00038415 -0.00103429 0.00000000 -0.00096499 0.00381926
|
|
18 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
19 0.00044960 -0.00102681 0.00006890 -0.00076534 -0.00590393
|
|
20 0.00189571 -0.00688531 0.00018197 -0.00580326 -0.00041339
|
|
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
22 0.00062767 -0.00362526 0.00000000 -0.00184199 -0.00394278
|
|
23 0.00139330 -0.00351605 0.00000000 -0.00416540 0.00399848
|
|
24 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
25 0.00189571 -0.00688531 -0.00018197 -0.00580326 -0.00041339
|
|
26 0.00047975 -0.00001925 -0.00005884 0.00024099 -0.00998279
|
|
27 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
28 0.00004271 0.00049720 0.00022722 0.00042936 -0.00216334
|
|
29 0.00026699 -0.00003237 -0.00012899 0.00003035 -0.00168692
|
|
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
31 0.00004271 0.00049720 -0.00022722 0.00042936 -0.00216334
|
|
32 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
33 0.00026699 -0.00003237 0.00012899 0.00003035 -0.00168692
|
|
34 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
35 0.00047975 -0.00001925 0.00005884 0.00024099 -0.00998279
|
|
36 0.49875014 0.00000016 0.70601424 0.49970564 0.01609265
|
|
37 -0.00102841 0.00000000 -0.00024185 0.00075852 -0.41627292
|
|
38 0.00306354 0.00000000 0.00592016 0.00520752 0.00715542
|
|
39 -0.00183954 -0.00000000 -0.00780121 -0.02504978 0.09905381
|
|
40 0.00092683 0.00082995 -0.00001230 -0.00057460 -0.12159724
|
|
41 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
42 -0.00092683 0.00082995 0.00001230 0.00057460 0.12159724
|
|
43 -0.00245707 -0.00116479 -0.00185521 -0.00005714 0.03332714
|
|
44 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
45 0.00245707 -0.00116479 0.00185521 0.00005714 -0.03332714
|
|
46 -0.00042736 -0.00010695 -0.00147778 -0.00554822 0.03875905
|
|
47 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
48 0.00042736 -0.00010695 0.00147778 0.00554822 -0.03875905
|
|
49 0.00044957 0.00006890 0.00102681 0.00076535 -0.00590394
|
|
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
51 -0.00021764 0.00000000 -0.00028362 -0.00017154 0.00414421
|
|
52 0.00038412 0.00000000 0.00103429 0.00096501 0.00381925
|
|
53 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
54 0.00044957 -0.00006890 0.00102681 0.00076535 -0.00590394
|
|
55 0.00189550 -0.00018197 0.00688531 0.00580333 -0.00041337
|
|
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
57 -0.00062760 -0.00000000 -0.00362526 -0.00184202 0.00394272
|
|
58 0.00139315 0.00000000 0.00351605 0.00416546 0.00399848
|
|
59 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
60 0.00189550 0.00018197 0.00688531 0.00580333 -0.00041337
|
|
61 0.00047975 0.00005884 0.00001925 -0.00024097 -0.00998278
|
|
62 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
63 -0.00004272 0.00022722 0.00049720 0.00042936 0.00216334
|
|
64 0.00026699 0.00012899 0.00003237 -0.00003034 -0.00168692
|
|
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
66 0.00004272 0.00022722 -0.00049720 -0.00042936 -0.00216334
|
|
67 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
68 -0.00026699 0.00012899 -0.00003237 0.00003034 0.00168692
|
|
69 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
70 -0.00047975 0.00005884 -0.00001925 0.00024097 0.00998278
|
|
71 0.49875014 -0.00000016 -0.70601424 0.49970564 0.01609265
|
|
72 -0.00102841 0.00000000 0.00024185 0.00075852 -0.41627292
|
|
73 0.00306354 -0.00000000 -0.00592016 0.00520752 0.00715542
|
|
74 -0.00183954 0.00000000 0.00780121 -0.02504978 0.09905381
|
|
75 -0.00092683 0.00082995 -0.00001230 0.00057460 0.12159724
|
|
76 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
77 0.00092683 0.00082995 0.00001230 -0.00057460 -0.12159724
|
|
78 0.00245707 -0.00116479 -0.00185521 0.00005714 -0.03332714
|
|
79 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
80 -0.00245707 -0.00116479 0.00185521 -0.00005714 0.03332714
|
|
81 0.00042736 -0.00010695 -0.00147778 0.00554822 -0.03875905
|
|
82 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
83 -0.00042736 -0.00010695 0.00147778 -0.00554822 0.03875905
|
|
84 0.00044957 -0.00006890 -0.00102681 0.00076535 -0.00590394
|
|
85 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
86 -0.00021764 0.00000000 0.00028362 -0.00017154 0.00414421
|
|
87 0.00038412 -0.00000000 -0.00103429 0.00096501 0.00381925
|
|
88 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
89 0.00044957 0.00006890 -0.00102681 0.00076535 -0.00590394
|
|
90 0.00189550 0.00018197 -0.00688531 0.00580333 -0.00041337
|
|
91 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
92 -0.00062760 0.00000000 0.00362526 -0.00184202 0.00394272
|
|
93 0.00139315 -0.00000000 -0.00351605 0.00416546 0.00399848
|
|
94 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
95 0.00189550 -0.00018197 -0.00688531 0.00580333 -0.00041337
|
|
96 -0.00047975 0.00005884 0.00001925 0.00024097 0.00998278
|
|
97 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
98 0.00004272 0.00022722 0.00049720 -0.00042936 -0.00216334
|
|
99 -0.00026699 0.00012899 0.00003237 0.00003034 0.00168692
|
|
100 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
101 -0.00004272 0.00022722 -0.00049720 0.00042936 0.00216334
|
|
102 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
103 0.00026699 0.00012899 -0.00003237 -0.00003034 -0.00168692
|
|
104 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
105 0.00047975 0.00005884 -0.00001925 -0.00024097 -0.00998278
|
|
106 0.49876868 0.70601423 -0.00000016 -0.49968714 0.01609266
|
|
107 -0.00102841 -0.00024188 0.00000000 -0.00075854 -0.41627252
|
|
108 0.00306373 0.00592016 -0.00000000 -0.00520740 0.00715544
|
|
109 -0.00184045 -0.00780120 0.00000000 0.02504971 0.09905391
|
|
110 -0.00092681 0.00001229 -0.00082995 -0.00057464 0.12159721
|
|
111 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
112 -0.00092681 0.00001229 0.00082995 -0.00057464 0.12159721
|
|
113 0.00245708 0.00185521 0.00116479 -0.00005705 -0.03332720
|
|
114 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
115 0.00245708 0.00185521 -0.00116479 -0.00005705 -0.03332720
|
|
116 0.00042757 0.00147778 0.00010695 -0.00554821 -0.03875912
|
|
117 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
118 0.00042757 0.00147778 -0.00010695 -0.00554821 -0.03875912
|
|
119 0.00044960 0.00102681 0.00006889 -0.00076534 -0.00590393
|
|
120 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
121 0.00021764 0.00028362 0.00000000 -0.00017153 -0.00414421
|
|
122 0.00038415 0.00103429 -0.00000000 -0.00096499 0.00381926
|
|
123 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
124 0.00044960 0.00102681 -0.00006890 -0.00076534 -0.00590393
|
|
125 0.00189571 0.00688531 -0.00018197 -0.00580326 -0.00041339
|
|
126 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
127 0.00062767 0.00362526 -0.00000000 -0.00184199 -0.00394278
|
|
128 0.00139330 0.00351605 -0.00000000 -0.00416540 0.00399848
|
|
129 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
130 0.00189571 0.00688531 0.00018197 -0.00580326 -0.00041339
|
|
131 -0.00047975 -0.00001925 -0.00005884 -0.00024099 0.00998279
|
|
132 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
133 -0.00004271 0.00049720 0.00022722 -0.00042936 0.00216334
|
|
134 -0.00026699 -0.00003237 -0.00012899 -0.00003035 0.00168692
|
|
135 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
136 -0.00004271 0.00049720 -0.00022722 -0.00042936 0.00216334
|
|
137 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
138 -0.00026699 -0.00003237 0.00012899 -0.00003035 0.00168692
|
|
139 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
140 -0.00047975 -0.00001925 0.00005884 -0.00024099 0.00998279
|
|
141 0.00105156 0.00125357 -0.00000000 -0.00126022 -0.08767081
|
|
142 -0.00340735 -0.01016427 0.00000000 0.00643595 0.03504853
|
|
143 -0.00027199 -0.00051659 0.00000000 0.00161300 0.03520243
|
|
144 0.00005820 0.00017062 -0.00002914 -0.00008777 0.00186102
|
|
145 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
146 0.00005820 0.00017062 0.00002914 -0.00008777 0.00186102
|
|
147 0.00094030 0.00265391 -0.00006897 -0.00146802 -0.00131018
|
|
148 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
149 0.00094030 0.00265391 0.00006897 -0.00146802 -0.00131018
|
|
150 -0.00005492 -0.00010890 0.00005328 -0.00002116 -0.00066020
|
|
151 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
152 -0.00021771 -0.00038281 0.00000000 0.00019252 0.00059491
|
|
153 0.00015022 0.00019445 0.00000000 -0.00017712 -0.00058570
|
|
154 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
155 -0.00005492 -0.00010890 -0.00005328 -0.00002116 -0.00066020
|
|
156 0.00105152 0.00000000 0.00125358 0.00126026 -0.08767086
|
|
157 -0.00340712 -0.00000000 -0.01016428 -0.00643609 0.03504844
|
|
158 -0.00027193 -0.00000000 -0.00051659 -0.00161302 0.03520243
|
|
159 -0.00005820 0.00002914 -0.00017062 -0.00008777 -0.00186102
|
|
160 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
161 0.00005820 0.00002914 0.00017062 0.00008777 0.00186102
|
|
162 -0.00094024 0.00006897 -0.00265391 -0.00146806 0.00131015
|
|
163 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
164 0.00094024 0.00006897 0.00265391 0.00146806 -0.00131015
|
|
165 -0.00005492 0.00005328 -0.00010890 0.00002115 -0.00066020
|
|
166 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
167 0.00021770 0.00000000 0.00038281 0.00019253 -0.00059490
|
|
168 0.00015021 0.00000000 0.00019445 0.00017713 -0.00058570
|
|
169 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
170 -0.00005492 -0.00005328 -0.00010890 0.00002115 -0.00066020
|
|
171 0.00105156 -0.00125357 0.00000000 -0.00126022 -0.08767081
|
|
172 -0.00340735 0.01016427 -0.00000000 0.00643595 0.03504853
|
|
173 -0.00027199 0.00051659 -0.00000000 0.00161300 0.03520243
|
|
174 -0.00005820 0.00017062 -0.00002914 0.00008777 -0.00186102
|
|
175 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
176 -0.00005820 0.00017062 0.00002914 0.00008777 -0.00186102
|
|
177 -0.00094030 0.00265391 -0.00006897 0.00146802 0.00131018
|
|
178 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
179 -0.00094030 0.00265391 0.00006897 0.00146802 0.00131018
|
|
180 -0.00005492 0.00010890 -0.00005328 -0.00002116 -0.00066020
|
|
181 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
182 -0.00021771 0.00038281 0.00000000 0.00019252 0.00059491
|
|
183 0.00015022 -0.00019445 0.00000000 -0.00017712 -0.00058570
|
|
184 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
185 -0.00005492 0.00010890 0.00005328 -0.00002116 -0.00066020
|
|
186 0.00105152 -0.00000000 -0.00125358 0.00126026 -0.08767086
|
|
187 -0.00340712 0.00000000 0.01016428 -0.00643609 0.03504844
|
|
188 -0.00027193 0.00000000 0.00051659 -0.00161302 0.03520243
|
|
189 0.00005820 0.00002914 -0.00017062 0.00008777 0.00186102
|
|
190 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
191 -0.00005820 0.00002914 0.00017062 -0.00008777 -0.00186102
|
|
192 0.00094024 0.00006897 -0.00265391 0.00146806 -0.00131015
|
|
193 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
194 -0.00094024 0.00006897 0.00265391 -0.00146806 0.00131015
|
|
195 -0.00005492 -0.00005328 0.00010890 0.00002115 -0.00066020
|
|
196 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
197 0.00021770 0.00000000 -0.00038281 0.00019253 -0.00059490
|
|
198 0.00015021 0.00000000 -0.00019445 0.00017713 -0.00058570
|
|
199 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
200 -0.00005492 0.00005328 0.00010890 0.00002115 -0.00066020
|
|
6 7 8 9 10
|
|
1 0.00000002 -0.01213058 0.00397220 -0.00051166 0.00000000
|
|
2 -0.00000084 0.57711896 -0.31354383 -0.08971052 0.00000000
|
|
3 0.00000001 -0.00638371 -0.00045423 0.00388855 0.00000000
|
|
4 0.00000005 -0.03451251 0.05095121 -0.02667635 0.00000000
|
|
5 -0.17993696 -0.04393339 0.16797281 0.26941232 -0.00000000
|
|
6 0.00000000 0.00000000 0.00000000 0.00000000 -0.41583573
|
|
7 0.17993708 -0.04393286 0.16797281 0.26941232 0.00000000
|
|
8 0.02347368 -0.00294239 -0.01774179 -0.03171621 0.00000000
|
|
9 0.00000000 0.00000000 0.00000000 0.00000000 0.00734656
|
|
10 -0.02347367 -0.00294246 -0.01774179 -0.03171621 0.00000000
|
|
11 0.05159909 0.02361583 -0.01304778 -0.05580102 0.00000000
|
|
12 0.00000000 0.00000000 0.00000000 0.00000000 0.04460133
|
|
13 -0.05159916 0.02361568 -0.01304778 -0.05580102 0.00000000
|
|
14 -0.01023814 0.00523239 -0.00225119 0.00186948 0.00000000
|
|
15 0.00000000 0.00000000 0.00000000 0.00000000 -0.00736930
|
|
16 -0.00000000 0.00152625 -0.00884438 -0.00019595 0.00000000
|
|
17 0.00000000 -0.00099812 -0.00061803 -0.00001945 0.00000000
|
|
18 0.00000000 0.00000000 0.00000000 0.00000000 -0.00736930
|
|
19 0.01023813 0.00523242 -0.00225119 0.00186948 0.00000000
|
|
20 -0.01021784 0.01511632 -0.00821386 0.00390946 0.00000000
|
|
21 0.00000000 0.00000000 0.00000000 0.00000000 -0.00835875
|
|
22 -0.00000002 0.01625504 -0.02686888 0.00074723 0.00000000
|
|
23 0.00000000 -0.00235567 -0.00372906 0.00031757 0.00000000
|
|
24 0.00000000 0.00000000 0.00000000 0.00000000 -0.00835875
|
|
25 0.01021780 0.01511635 -0.00821386 0.00390946 0.00000000
|
|
26 -0.00529441 0.00440155 0.00132557 0.00482608 0.00000000
|
|
27 0.00000000 0.00000000 0.00000000 0.00000000 -0.00532120
|
|
28 0.00041921 -0.00530034 0.00171208 0.00470443 0.00000000
|
|
29 -0.00167683 -0.00044152 0.00098324 0.00034678 0.00000000
|
|
30 0.00000000 0.00000000 0.00000000 0.00000000 -0.00122732
|
|
31 -0.00041919 -0.00530034 0.00171208 0.00470443 0.00000000
|
|
32 0.00000000 0.00000000 0.00000000 0.00000000 0.00017965
|
|
33 0.00167683 -0.00044151 0.00098324 0.00034678 0.00000000
|
|
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95 -0.01349661 0.01750911 0.00604898 0.00000000 0.00000000
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96 -0.00479351 0.00951155 0.00863101 0.00000000 0.00000000
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97 0.00000000 0.00000000 0.00000000 0.00713159 -0.00643507
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98 -0.00139555 -0.00297622 -0.00097180 0.00000000 0.00000000
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99 -0.00061280 0.00130083 0.00092062 0.00000000 0.00000000
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100 0.00000000 0.00000000 0.00000000 -0.00012024 0.00000000
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101 -0.00139555 -0.00297626 0.00097169 0.00000000 0.00000000
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102 0.00000000 0.00000000 0.00000000 0.01275623 0.00000000
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103 -0.00061280 0.00130087 -0.00092057 0.00000000 0.00000000
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104 0.00000000 0.00000000 0.00000000 0.00713159 0.00643507
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105 -0.00479351 0.00951187 -0.00863066 0.00000000 0.00000000
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106 0.00000000 -0.00072460 -0.00000001 0.00000000 0.00000000
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107 0.00000000 0.12427960 0.00000233 0.00000000 0.00000000
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108 0.00000000 -0.00789661 -0.00000015 0.00000000 0.00000000
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109 0.00000000 0.03046860 0.00000057 0.00000000 0.00000000
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110 -0.34476254 -0.36302550 -0.26663537 0.00000000 0.00000000
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111 -0.00000000 0.00000000 0.00000000 -0.00000007 0.65252281
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112 0.34476254 -0.36303548 0.26662178 0.00000000 0.00000000
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113 0.02077341 0.03482921 0.02800974 0.00000000 0.00000000
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114 0.00000000 0.00000000 0.00000000 0.00000000 -0.03459018
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115 -0.02077341 0.03483026 -0.02800844 0.00000000 0.00000000
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116 0.05259790 0.01019080 0.03781723 0.00000000 0.00000000
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117 0.00000000 0.00000000 0.00000000 -0.00000001 0.12602472
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118 -0.05259790 0.01019222 -0.03781685 0.00000000 0.00000000
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119 0.01285339 -0.00009748 0.01386202 0.00000000 0.00000000
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120 0.00000000 0.00000000 0.00000000 0.01204321 0.00017451
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121 0.00000000 -0.01568511 -0.00000029 0.00000000 0.00000000
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122 0.00000000 -0.00051710 -0.00000001 0.00000000 0.00000000
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123 0.00000000 0.00000000 0.00000000 -0.01204321 0.00017451
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124 -0.01285339 -0.00009696 -0.01386202 0.00000000 0.00000000
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125 0.01349656 -0.00604893 0.01750910 0.00000000 0.00000000
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126 0.00000000 0.00000000 0.00000000 0.02671574 -0.00096924
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127 0.00000000 -0.02680243 -0.00000050 0.00000000 0.00000000
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128 0.00000000 -0.00519416 -0.00000010 0.00000000 0.00000000
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129 0.00000000 0.00000000 0.00000000 -0.02671574 -0.00096924
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130 -0.01349656 -0.00604828 -0.01750932 0.00000000 0.00000000
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131 -0.00479353 -0.00863067 -0.00951188 0.00000000 0.00000000
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132 0.00000000 0.00000000 0.00000000 -0.00643507 0.00713162
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133 0.00139556 -0.00097169 -0.00297626 0.00000000 0.00000000
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134 -0.00061281 -0.00092058 -0.00130087 0.00000000 0.00000000
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135 0.00000000 0.00000000 0.00000000 0.00000000 0.00012024
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136 -0.00139556 -0.00097181 0.00297622 0.00000000 0.00000000
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137 0.00000000 0.00000000 0.00000000 -0.00000000 0.01275629
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138 0.00061281 -0.00092063 0.00130084 0.00000000 0.00000000
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139 0.00000000 0.00000000 0.00000000 0.00643507 0.00713162
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140 0.00479353 -0.00863102 0.00951156 0.00000000 0.00000000
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141 0.00000000 -0.48449337 -0.00000907 0.00000000 0.00000000
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142 0.00000000 0.08150204 0.00000153 0.00000000 0.00000000
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143 0.00000000 0.13063405 0.00000245 0.00000000 0.00000000
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144 -0.00242181 0.00636119 -0.00090862 0.00000000 0.00000000
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145 0.00000000 0.00000000 0.00000000 -0.00000000 0.00649625
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146 0.00242181 0.00636116 0.00090886 0.00000000 0.00000000
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147 -0.00411884 0.00431194 -0.00373188 0.00000000 0.00000000
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148 0.00000000 0.00000000 0.00000000 -0.00000000 0.01722868
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149 0.00411884 0.00431180 0.00373204 0.00000000 0.00000000
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150 0.00144712 -0.00056904 -0.00013157 0.00000000 0.00000000
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151 0.00000000 0.00000000 0.00000000 0.00034861 -0.00170531
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152 0.00000000 -0.00211399 -0.00000004 0.00000000 0.00000000
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153 0.00000000 0.00013585 0.00000000 0.00000000 0.00000000
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154 0.00000000 0.00000000 0.00000000 -0.00034861 -0.00170531
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155 -0.00144712 -0.00056905 0.00013155 0.00000000 0.00000000
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156 0.00000000 0.00000907 -0.48449326 0.00000000 0.00000000
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157 0.00000000 -0.00000153 0.08150225 0.00000000 0.00000000
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158 0.00000000 -0.00000245 0.13063416 0.00000000 0.00000000
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159 0.00242181 0.00090886 -0.00636116 0.00000000 0.00000000
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160 0.00000000 0.00000000 0.00000000 -0.00649625 -0.00000000
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161 0.00242181 0.00090862 0.00636120 0.00000000 0.00000000
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162 0.00411885 0.00373205 -0.00431177 0.00000000 0.00000000
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163 0.00000000 0.00000000 0.00000000 -0.01722865 -0.00000000
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164 0.00411885 0.00373189 0.00431191 0.00000000 0.00000000
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165 0.00144712 -0.00013155 -0.00056905 0.00000000 0.00000000
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166 0.00000000 0.00000000 0.00000000 -0.00170530 0.00034861
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167 0.00000000 -0.00000004 0.00211399 0.00000000 0.00000000
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168 0.00000000 -0.00000000 0.00013585 0.00000000 0.00000000
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169 0.00000000 0.00000000 0.00000000 0.00170530 0.00034861
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170 -0.00144712 0.00013157 -0.00056904 0.00000000 0.00000000
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171 0.00000000 0.48449337 0.00000907 0.00000000 0.00000000
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172 0.00000000 -0.08150204 -0.00000153 0.00000000 0.00000000
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173 0.00000000 -0.13063405 -0.00000245 0.00000000 0.00000000
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174 0.00242181 0.00636119 -0.00090862 0.00000000 0.00000000
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175 0.00000000 0.00000000 0.00000000 0.00000000 -0.00649625
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176 -0.00242181 0.00636116 0.00090886 0.00000000 0.00000000
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177 0.00411884 0.00431194 -0.00373188 0.00000000 0.00000000
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178 0.00000000 0.00000000 0.00000000 0.00000000 -0.01722868
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179 -0.00411884 0.00431180 0.00373204 0.00000000 0.00000000
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180 0.00144712 0.00056904 0.00013157 0.00000000 0.00000000
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181 0.00000000 0.00000000 0.00000000 0.00034861 -0.00170531
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182 0.00000000 0.00211399 0.00000004 0.00000000 0.00000000
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183 0.00000000 -0.00013585 -0.00000000 0.00000000 0.00000000
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184 0.00000000 0.00000000 0.00000000 -0.00034861 -0.00170531
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185 -0.00144712 0.00056905 -0.00013155 0.00000000 0.00000000
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186 0.00000000 -0.00000907 0.48449326 0.00000000 0.00000000
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187 0.00000000 0.00000153 -0.08150225 0.00000000 0.00000000
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188 0.00000000 0.00000245 -0.13063416 0.00000000 0.00000000
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189 -0.00242181 0.00090886 -0.00636116 0.00000000 0.00000000
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194 -0.00411885 0.00373189 0.00431191 0.00000000 0.00000000
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195 0.00144712 0.00013155 0.00056905 0.00000000 0.00000000
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197 0.00000000 0.00000004 -0.00211399 0.00000000 0.00000000
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200 -0.00144712 -0.00013157 0.00056904 0.00000000 0.00000000
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16 17 18 19 20
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1 0.00409599 0.00000000 0.00000003 -0.00994660 -0.00042676
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2 0.12918650 0.00000000 0.00000064 -0.24253658 0.16002788
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3 -0.04438686 0.00000000 -0.00000022 0.08383041 0.06639194
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4 1.23687380 -0.00000000 0.00000535 -2.02915966 -6.36508710
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5 -0.14250949 0.00000000 0.11375180 0.15027310 -0.05870700
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6 0.00000000 -0.48468536 0.00000000 0.00000000 0.00000000
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7 -0.14250949 0.00000000 -0.11375259 0.15027250 -0.05870700
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8 0.03745808 0.00000000 -0.12002027 -0.05502063 -0.13494480
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9 0.00000000 0.09935551 0.00000000 0.00000000 0.00000000
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10 0.03745808 0.00000000 0.12002056 -0.05501999 -0.13494480
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11 -0.34331049 -0.00000000 0.34285023 0.98032484 -3.38323882
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12 0.00000000 -0.61323312 0.00000000 0.00000000 0.00000000
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13 -0.34331049 -0.00000000 -0.34285540 0.98032303 -3.38323882
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14 -0.00208333 0.00000000 -0.00688126 0.00549875 0.01206666
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15 0.00000000 0.01047349 0.00000000 0.00000000 0.00000000
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16 -0.00162925 0.00000000 0.00000005 -0.01772732 0.01002157
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17 -0.00839813 0.00000000 -0.00000004 0.01395497 0.01158446
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18 0.00000000 0.01047349 0.00000000 0.00000000 0.00000000
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19 -0.00208333 0.00000000 0.00688123 0.00549879 0.01206666
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20 -0.05520239 0.00000000 0.01301575 0.11671710 -0.07199942
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21 0.00000000 -0.00346258 0.00000000 0.00000000 0.00000000
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22 0.02976426 0.00000000 0.00000005 -0.02005425 -0.10960374
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23 -0.06652215 0.00000000 -0.00000033 0.12598537 0.17609847
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24 0.00000000 -0.00346258 0.00000000 0.00000000 0.00000000
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25 -0.05520239 0.00000000 -0.01301637 0.11671703 -0.07199942
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26 -0.02293788 0.00000000 0.03241828 0.02855226 -0.03728548
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27 0.00000000 -0.01425180 0.00000000 0.00000000 0.00000000
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28 -0.01755165 0.00000000 -0.01436839 0.02156129 -0.01675910
|
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29 -0.00516625 0.00000000 0.00901423 0.00549989 0.00358530
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30 0.00000000 -0.00281043 0.00000000 0.00000000 0.00000000
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31 -0.01755165 0.00000000 0.01436827 0.02156136 -0.01675910
|
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32 0.00000000 -0.03127491 0.00000000 0.00000000 0.00000000
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33 -0.00516625 0.00000000 -0.00901426 0.00549984 0.00358530
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34 0.00000000 -0.01425180 0.00000000 0.00000000 0.00000000
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35 -0.02293788 0.00000000 -0.03241843 0.02855209 -0.03728548
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36 0.00409599 0.00000000 0.00994660 0.00000003 0.00042676
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|
37 0.12918650 0.00000000 0.24253646 0.00000064 -0.16002780
|
|
38 -0.04438683 0.00000000 -0.08383038 -0.00000022 -0.06639203
|
|
39 1.23687154 0.00000000 2.02915944 0.00000535 6.36508798
|
|
40 -0.14250949 0.00000000 -0.15027253 -0.11375261 0.05870692
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|
41 0.00000000 0.48468516 0.00000000 0.00000000 0.00000000
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42 0.14250949 0.00000000 0.15027313 -0.11375182 -0.05870692
|
|
43 0.03745799 0.00000000 0.05501998 0.12002053 0.13494480
|
|
44 0.00000000 -0.09935495 0.00000000 0.00000000 0.00000000
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45 -0.03745799 0.00000000 -0.05502062 0.12002024 -0.13494480
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|
46 -0.34331162 0.00000000 -0.98032294 -0.34285537 3.38323862
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47 0.00000000 0.61323264 0.00000000 0.00000000 0.00000000
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|
48 0.34331162 -0.00000000 0.98032475 -0.34285020 -3.38323862
|
|
49 -0.00208332 0.00000000 -0.00549878 0.00688124 -0.01206667
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50 0.00000000 -0.01047350 0.00000000 0.00000000 0.00000000
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51 0.00162925 0.00000000 -0.01772731 -0.00000005 0.01002157
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52 -0.00839812 0.00000000 -0.01395496 -0.00000004 -0.01158448
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53 0.00000000 0.01047350 0.00000000 0.00000000 0.00000000
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54 -0.00208332 0.00000000 -0.00549875 -0.00688127 -0.01206667
|
|
55 -0.05520242 0.00000000 -0.11671702 -0.01301635 0.07199933
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|
56 0.00000000 0.00346261 0.00000000 0.00000000 0.00000000
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|
57 -0.02976420 0.00000000 -0.02005422 -0.00000005 -0.10960377
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|
58 -0.06652208 0.00000000 -0.12598534 -0.00000033 -0.17609858
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59 0.00000000 -0.00346261 0.00000000 0.00000000 0.00000000
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60 -0.05520242 0.00000000 -0.11671709 0.01301574 0.07199933
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61 -0.02293789 0.00000000 -0.02855209 -0.03241842 0.03728547
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|
62 0.00000000 0.01425173 0.00000000 0.00000000 0.00000000
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63 0.01755165 0.00000000 0.02156136 -0.01436827 -0.01675909
|
|
64 -0.00516624 0.00000000 -0.00549984 -0.00901426 -0.00358530
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65 0.00000000 -0.00281043 0.00000000 0.00000000 0.00000000
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66 -0.01755165 0.00000000 -0.02156128 -0.01436838 0.01675909
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|
67 0.00000000 0.03127476 0.00000000 0.00000000 0.00000000
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68 0.00516624 0.00000000 0.00549989 -0.00901423 0.00358530
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|
69 0.00000000 0.01425173 0.00000000 0.00000000 0.00000000
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|
70 0.02293789 0.00000000 0.02855226 -0.03241827 -0.03728547
|
|
71 0.00409599 0.00000000 -0.00994660 -0.00000003 0.00042676
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|
72 0.12918650 0.00000000 -0.24253646 -0.00000064 -0.16002781
|
|
73 -0.04438683 0.00000000 0.08383038 0.00000022 -0.06639203
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|
74 1.23687154 0.00000000 -2.02915944 -0.00000535 6.36508798
|
|
75 0.14250949 0.00000000 -0.15027253 -0.11375261 -0.05870692
|
|
76 0.00000000 0.48468516 0.00000000 0.00000000 0.00000000
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|
77 -0.14250949 0.00000000 0.15027313 -0.11375182 0.05870692
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|
78 -0.03745799 0.00000000 0.05501998 0.12002053 -0.13494480
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|
79 0.00000000 -0.09935495 0.00000000 0.00000000 0.00000000
|
|
80 0.03745799 0.00000000 -0.05502062 0.12002024 0.13494480
|
|
81 0.34331162 -0.00000000 -0.98032294 -0.34285537 -3.38323862
|
|
82 0.00000000 0.61323264 0.00000000 0.00000000 0.00000000
|
|
83 -0.34331162 0.00000000 0.98032475 -0.34285020 3.38323862
|
|
84 -0.00208332 0.00000000 0.00549878 -0.00688124 -0.01206667
|
|
85 0.00000000 0.01047350 0.00000000 0.00000000 0.00000000
|
|
86 0.00162925 0.00000000 0.01772731 0.00000005 0.01002157
|
|
87 -0.00839812 0.00000000 0.01395496 0.00000004 -0.01158448
|
|
88 0.00000000 -0.01047350 0.00000000 0.00000000 0.00000000
|
|
89 -0.00208332 0.00000000 0.00549875 0.00688127 -0.01206667
|
|
90 -0.05520242 0.00000000 0.11671702 0.01301635 0.07199933
|
|
91 0.00000000 -0.00346261 0.00000000 0.00000000 0.00000000
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|
92 -0.02976420 0.00000000 0.02005422 0.00000005 -0.10960377
|
|
93 -0.06652208 0.00000000 0.12598534 0.00000033 -0.17609858
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|
94 0.00000000 0.00346261 0.00000000 0.00000000 0.00000000
|
|
95 -0.05520242 0.00000000 0.11671709 -0.01301574 0.07199933
|
|
96 0.02293789 0.00000000 -0.02855209 -0.03241842 -0.03728547
|
|
97 0.00000000 0.01425173 0.00000000 0.00000000 0.00000000
|
|
98 -0.01755165 0.00000000 0.02156136 -0.01436827 0.01675909
|
|
99 0.00516624 0.00000000 -0.00549984 -0.00901426 0.00358530
|
|
100 0.00000000 -0.00281043 0.00000000 0.00000000 0.00000000
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|
101 0.01755165 0.00000000 -0.02156128 -0.01436838 -0.01675909
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|
102 0.00000000 0.03127476 0.00000000 0.00000000 0.00000000
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|
103 -0.00516624 0.00000000 0.00549989 -0.00901423 -0.00358530
|
|
104 0.00000000 0.01425173 0.00000000 0.00000000 0.00000000
|
|
105 -0.02293789 0.00000000 0.02855226 -0.03241827 0.03728547
|
|
106 0.00409599 0.00000000 -0.00000003 0.00994660 -0.00042676
|
|
107 0.12918650 0.00000000 -0.00000064 0.24253658 0.16002788
|
|
108 -0.04438686 0.00000000 0.00000022 -0.08383041 0.06639194
|
|
109 1.23687380 -0.00000000 -0.00000534 2.02915966 -6.36508709
|
|
110 0.14250949 0.00000000 0.11375180 0.15027310 0.05870700
|
|
111 0.00000000 -0.48468536 0.00000000 0.00000000 0.00000000
|
|
112 0.14250949 0.00000000 -0.11375259 0.15027250 0.05870700
|
|
113 -0.03745808 0.00000000 -0.12002027 -0.05502063 0.13494480
|
|
114 0.00000000 0.09935551 0.00000000 0.00000000 0.00000000
|
|
115 -0.03745808 0.00000000 0.12002056 -0.05501999 0.13494480
|
|
116 0.34331049 0.00000000 0.34285023 0.98032484 3.38323882
|
|
117 0.00000000 -0.61323312 0.00000000 0.00000000 0.00000000
|
|
118 0.34331049 0.00000000 -0.34285540 0.98032303 3.38323882
|
|
119 -0.00208333 0.00000000 0.00688126 -0.00549875 0.01206666
|
|
120 0.00000000 -0.01047349 0.00000000 0.00000000 0.00000000
|
|
121 -0.00162925 0.00000000 -0.00000005 0.01772732 0.01002157
|
|
122 -0.00839813 0.00000000 0.00000004 -0.01395497 0.01158446
|
|
123 0.00000000 -0.01047349 0.00000000 0.00000000 0.00000000
|
|
124 -0.00208333 0.00000000 -0.00688123 -0.00549879 0.01206666
|
|
125 -0.05520239 0.00000000 -0.01301575 -0.11671710 -0.07199942
|
|
126 0.00000000 0.00346258 0.00000000 0.00000000 0.00000000
|
|
127 0.02976426 0.00000000 -0.00000005 0.02005425 -0.10960374
|
|
128 -0.06652215 0.00000000 0.00000033 -0.12598537 0.17609847
|
|
129 0.00000000 0.00346258 0.00000000 0.00000000 0.00000000
|
|
130 -0.05520239 0.00000000 0.01301637 -0.11671703 -0.07199942
|
|
131 0.02293788 0.00000000 0.03241828 0.02855226 0.03728548
|
|
132 0.00000000 -0.01425180 0.00000000 0.00000000 0.00000000
|
|
133 0.01755165 0.00000000 -0.01436839 0.02156129 0.01675910
|
|
134 0.00516625 0.00000000 0.00901423 0.00549989 -0.00358530
|
|
135 0.00000000 -0.00281043 0.00000000 0.00000000 0.00000000
|
|
136 0.01755165 0.00000000 0.01436827 0.02156136 0.01675910
|
|
137 0.00000000 -0.03127491 0.00000000 0.00000000 0.00000000
|
|
138 0.00516625 0.00000000 -0.00901426 0.00549984 -0.00358530
|
|
139 0.00000000 -0.01425180 0.00000000 0.00000000 0.00000000
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140 0.02293788 0.00000000 -0.03241843 0.02855209 0.03728548
|
|
141 -0.14125195 0.00000000 0.00000004 -0.01641587 0.01605591
|
|
142 0.13684017 0.00000000 0.00000009 -0.03392984 -0.07521114
|
|
143 -1.40914983 -0.00000000 0.00000633 -2.40362251 -2.87970875
|
|
144 -0.00522766 0.00000000 0.00431616 -0.00858757 -0.00067988
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145 0.00000000 -0.00713919 0.00000000 0.00000000 0.00000000
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|
146 -0.00522766 0.00000000 -0.00431611 -0.00858760 -0.00067988
|
|
147 0.06857059 0.00000000 -0.00326537 0.09890801 0.02394467
|
|
148 0.00000000 -0.03065210 0.00000000 0.00000000 0.00000000
|
|
149 0.06857059 0.00000000 0.00326485 0.09890803 0.02394467
|
|
150 -0.02608476 0.00000000 -0.00129419 -0.01947685 -0.00250956
|
|
151 0.00000000 0.00234472 0.00000000 0.00000000 0.00000000
|
|
152 -0.00720672 0.00000000 0.00000003 -0.01134248 -0.01144865
|
|
153 -0.01943570 0.00000000 0.00000003 -0.00969372 0.00774490
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|
154 0.00000000 0.00234472 0.00000000 0.00000000 0.00000000
|
|
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110 0.00946722 -0.07843576 -0.17353933 -0.02345813 0.00000000
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111 0.00000000 0.00000000 0.00000000 0.00000000 -0.00711664
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113 0.15424837 -0.08712467 -0.10654722 -0.46250825 0.00000000
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147 0.03120667 -0.02748785 -0.04560008 0.05569635 0.00000000
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26 27 28 29 30
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1 0.00000000 0.00000000 0.00000000 -0.00764986 -0.00000022
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2 0.00000000 0.00000000 0.00000000 -0.08492449 -0.00000246
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3 0.00000000 0.00000000 0.00000000 0.59190320 0.00001715
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5 -0.19541856 0.00000000 0.00000000 -0.04737780 -0.21541217
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8 -0.10712555 0.00000000 0.00000000 0.37960225 -0.09190089
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9 0.00000000 0.00000035 -1.08608281 -0.00000000 0.00000000
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31 32 33 34 35
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4 -17.39014286 -0.89010316 0.00000000 -2.84752788 7.78513088
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38 -0.20980596 0.28744894 0.00000000 0.18248305 0.00004351
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39 17.39014300 -0.89009192 -0.00000000 -2.84753517 -0.00061245
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40 -0.03238112 -0.10984750 0.00000000 -0.06391192 -0.21308163
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42 0.03238112 0.10984750 0.00000000 0.06391192 -0.21307197
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46 7.11889527 -0.32833561 -0.00000000 1.22930093 1.59381640
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47 0.00000000 0.00000000 1.85906135 0.00000000 0.00000000
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48 -7.11889528 0.32833561 0.00000000 -1.22930093 1.59370212
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53 0.00000000 0.00000000 0.01090056 0.00000000 0.00000000
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55 0.08113542 0.41430026 0.00000000 0.17914008 0.31187289
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71 0.01260398 -0.00463932 0.00000000 -0.03675066 0.00000246
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90 0.50448397 0.44323534 -0.15872484 0.53710258 0.64387990
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91 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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93 1.02220355 0.62541091 0.52471284 -0.00001121 0.00000000
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175 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
176 0.01501269 -0.23162631 0.13925117 -0.04940494 0.07843240
|
|
177 -0.50652264 -2.54885476 3.31351357 -0.39713710 -2.45160943
|
|
178 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
179 0.50652264 -2.54885476 3.31424067 0.39102275 -2.45160943
|
|
180 -0.11548862 -0.28924327 0.10771336 -0.02165455 0.03406067
|
|
181 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
182 0.00000000 -0.45342966 0.38815531 -0.00035809 -0.01784807
|
|
183 0.00000000 0.05188305 -0.18599302 0.00017159 -0.01625246
|
|
184 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
185 0.11548862 -0.28924327 0.10775313 0.02145577 0.03406067
|
|
186 -0.00000000 -0.47230622 0.00026580 0.28811779 -0.21707459
|
|
187 0.00000000 -6.93873628 -0.01030447 -11.16971103 10.29495550
|
|
188 0.00000000 -0.36556360 -0.00062597 -0.67852704 0.60075815
|
|
189 -0.01501269 0.23162631 0.04940494 0.13925117 0.07843240
|
|
190 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
191 -0.01501269 -0.23162631 0.04914793 -0.13934209 -0.07843240
|
|
192 -0.50652265 2.54885477 -0.39102275 3.31424068 -2.45160943
|
|
193 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
194 -0.50652264 -2.54885477 -0.39713710 -3.31351357 2.45160943
|
|
195 0.11548862 -0.28924327 0.02145577 -0.10775313 -0.03406067
|
|
196 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
197 0.00000000 0.45342966 0.00035809 0.38815531 -0.01784807
|
|
198 -0.00000000 0.05188305 0.00017159 0.18599302 0.01625246
|
|
199 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
200 -0.11548862 -0.28924327 -0.02165455 -0.10771336 -0.03406067
|
|
|
|
-----------------------------------------
|
|
UHF spin-down orbital coefficients
|
|
-----------------------------------------
|
|
1 2 3 4 5
|
|
1 0.49906875 -0.70641443 0.00000001 0.49980703 0.01797784
|
|
2 -0.00165478 0.00103421 0.00000000 -0.00018235 -0.40154035
|
|
3 0.00249679 -0.00482778 0.00000000 0.00395631 0.00610926
|
|
4 -0.00167417 0.00824398 -0.00000000 -0.02147366 0.09563989
|
|
5 0.00081570 0.00007569 -0.00084839 -0.00050586 -0.13199203
|
|
6 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
7 0.00081570 0.00007569 0.00084839 -0.00050586 -0.13199203
|
|
8 -0.00225661 0.00133167 0.00115660 -0.00010556 0.04190318
|
|
9 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
10 -0.00225661 0.00133167 -0.00115660 -0.00010556 0.04190318
|
|
11 -0.00045765 0.00160954 0.00003847 -0.00460188 0.03820356
|
|
12 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
13 -0.00045765 0.00160954 -0.00003847 -0.00460188 0.03820356
|
|
14 0.00085232 -0.00159843 -0.00002944 0.00114975 -0.00900746
|
|
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
16 0.00022352 -0.00032133 0.00000000 0.00018981 -0.00399936
|
|
17 0.00002163 -0.00044019 0.00000000 0.00045862 0.00924312
|
|
18 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
19 0.00085232 -0.00159843 0.00002944 0.00114975 -0.00900746
|
|
20 0.00199998 -0.00640191 0.00034768 0.00496928 -0.00928611
|
|
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
22 0.00067305 -0.00301645 0.00000000 0.00098403 -0.00978067
|
|
23 0.00149860 -0.00358359 0.00000000 0.00372829 0.01320870
|
|
24 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
25 0.00199998 -0.00640191 -0.00034768 0.00496928 -0.00928611
|
|
26 0.00035533 -0.00001258 0.00004951 0.00000663 -0.00994361
|
|
27 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
28 -0.00001701 0.00056342 0.00020905 -0.00049046 -0.00160141
|
|
29 0.00024588 -0.00003181 -0.00011545 -0.00000846 -0.00121287
|
|
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
31 -0.00001701 0.00056342 -0.00020905 -0.00049046 -0.00160141
|
|
32 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
33 0.00024588 -0.00003181 0.00011545 -0.00000846 -0.00121287
|
|
34 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
35 0.00035533 -0.00001258 -0.00004951 0.00000663 -0.00994361
|
|
36 0.49896465 0.00000001 0.70641442 -0.49991095 0.01797785
|
|
37 -0.00165477 0.00000000 -0.00103423 0.00018270 -0.40153984
|
|
38 0.00249597 0.00000000 0.00482778 -0.00395683 0.00610929
|
|
39 -0.00166969 -0.00000000 -0.00824397 0.02147401 0.09564009
|
|
40 0.00081581 0.00084839 -0.00007569 0.00050569 -0.13199199
|
|
41 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
42 -0.00081581 0.00084839 0.00007569 -0.00050569 0.13199199
|
|
43 -0.00225660 -0.00115661 -0.00133168 0.00010603 0.04190324
|
|
44 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
45 0.00225660 -0.00115661 0.00133168 -0.00010603 -0.04190324
|
|
46 -0.00045669 -0.00003847 -0.00160954 0.00460198 0.03820365
|
|
47 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
48 0.00045669 -0.00003847 0.00160954 -0.00460198 -0.03820365
|
|
49 0.00085208 0.00002944 0.00159843 -0.00114993 -0.00900745
|
|
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
51 -0.00022348 0.00000000 -0.00032133 0.00018985 0.00399936
|
|
52 0.00002154 0.00000000 0.00044019 -0.00045863 0.00924312
|
|
53 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
54 0.00085208 -0.00002944 0.00159843 -0.00114993 -0.00900745
|
|
55 0.00199894 -0.00034768 0.00640190 -0.00496970 -0.00928613
|
|
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
57 -0.00067283 0.00000000 -0.00301645 0.00098417 0.00978071
|
|
58 0.00149783 0.00000000 0.00358359 -0.00372861 0.01320869
|
|
59 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
60 0.00199894 0.00034768 0.00640190 -0.00496970 -0.00928613
|
|
61 0.00035533 -0.00004951 0.00001259 -0.00000670 -0.00994362
|
|
62 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
63 0.00001691 0.00020905 0.00056342 -0.00049046 0.00160141
|
|
64 0.00024588 0.00011545 0.00003181 0.00000841 -0.00121287
|
|
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
66 -0.00001691 0.00020905 -0.00056342 0.00049046 -0.00160141
|
|
67 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
68 -0.00024588 0.00011545 -0.00003181 -0.00000841 0.00121287
|
|
69 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
70 -0.00035533 -0.00004951 -0.00001259 0.00000670 0.00994362
|
|
71 0.49896465 -0.00000001 -0.70641442 -0.49991095 0.01797785
|
|
72 -0.00165477 0.00000000 0.00103423 0.00018270 -0.40153984
|
|
73 0.00249597 0.00000000 -0.00482778 -0.00395683 0.00610929
|
|
74 -0.00166969 0.00000000 0.00824397 0.02147401 0.09564009
|
|
75 -0.00081581 0.00084839 -0.00007569 -0.00050569 0.13199199
|
|
76 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
77 0.00081581 0.00084839 0.00007569 0.00050569 -0.13199199
|
|
78 0.00225660 -0.00115661 -0.00133168 -0.00010603 -0.04190324
|
|
79 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
80 -0.00225660 -0.00115661 0.00133168 0.00010603 0.04190324
|
|
81 0.00045669 -0.00003847 -0.00160954 -0.00460198 -0.03820365
|
|
82 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
83 -0.00045669 -0.00003847 0.00160954 0.00460198 0.03820365
|
|
84 0.00085208 -0.00002944 -0.00159843 -0.00114993 -0.00900745
|
|
85 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
86 -0.00022348 0.00000000 0.00032133 0.00018985 0.00399936
|
|
87 0.00002154 0.00000000 -0.00044019 -0.00045863 0.00924312
|
|
88 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
89 0.00085208 0.00002944 -0.00159843 -0.00114993 -0.00900745
|
|
90 0.00199894 0.00034768 -0.00640190 -0.00496970 -0.00928613
|
|
91 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
92 -0.00067283 0.00000000 0.00301645 0.00098417 0.00978071
|
|
93 0.00149783 0.00000000 -0.00358359 -0.00372861 0.01320869
|
|
94 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
95 0.00199894 -0.00034768 -0.00640190 -0.00496970 -0.00928613
|
|
96 -0.00035533 -0.00004951 0.00001259 0.00000670 0.00994362
|
|
97 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
98 -0.00001691 0.00020905 0.00056342 0.00049046 -0.00160141
|
|
99 -0.00024588 0.00011545 0.00003181 -0.00000841 0.00121287
|
|
100 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
101 0.00001691 0.00020905 -0.00056342 -0.00049046 0.00160141
|
|
102 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
103 0.00024588 0.00011545 -0.00003181 0.00000841 -0.00121287
|
|
104 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
105 0.00035533 -0.00004951 -0.00001259 -0.00000670 -0.00994362
|
|
106 0.49906875 0.70641443 -0.00000001 0.49980703 0.01797784
|
|
107 -0.00165478 -0.00103421 0.00000000 -0.00018235 -0.40154035
|
|
108 0.00249679 0.00482778 0.00000000 0.00395631 0.00610926
|
|
109 -0.00167417 -0.00824398 0.00000000 -0.02147366 0.09563989
|
|
110 -0.00081570 0.00007569 -0.00084839 0.00050586 0.13199203
|
|
111 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
112 -0.00081570 0.00007569 0.00084839 0.00050586 0.13199203
|
|
113 0.00225661 0.00133167 0.00115660 0.00010556 -0.04190318
|
|
114 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
115 0.00225661 0.00133167 -0.00115660 0.00010556 -0.04190318
|
|
116 0.00045765 0.00160954 0.00003847 0.00460188 -0.03820356
|
|
117 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
118 0.00045765 0.00160954 -0.00003847 0.00460188 -0.03820356
|
|
119 0.00085232 0.00159843 0.00002944 0.00114975 -0.00900746
|
|
120 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
121 0.00022352 0.00032133 0.00000000 0.00018981 -0.00399936
|
|
122 0.00002163 0.00044019 0.00000000 0.00045862 0.00924312
|
|
123 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
124 0.00085232 0.00159843 -0.00002944 0.00114975 -0.00900746
|
|
125 0.00199998 0.00640191 -0.00034768 0.00496928 -0.00928611
|
|
126 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
127 0.00067305 0.00301645 0.00000000 0.00098403 -0.00978067
|
|
128 0.00149860 0.00358359 0.00000000 0.00372829 0.01320870
|
|
129 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
130 0.00199998 0.00640191 0.00034768 0.00496928 -0.00928611
|
|
131 -0.00035533 -0.00001258 0.00004951 -0.00000663 0.00994361
|
|
132 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
133 0.00001701 0.00056342 0.00020905 0.00049046 0.00160141
|
|
134 -0.00024588 -0.00003181 -0.00011545 0.00000846 0.00121287
|
|
135 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
136 0.00001701 0.00056342 -0.00020905 0.00049046 0.00160141
|
|
137 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
138 -0.00024588 -0.00003181 0.00011545 0.00000846 0.00121287
|
|
139 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
140 -0.00035533 -0.00001258 -0.00004951 -0.00000663 0.00994361
|
|
141 0.00093967 0.00095982 0.00000000 0.00092679 -0.08636858
|
|
142 -0.00341256 -0.00857378 0.00000000 -0.00474705 0.04862993
|
|
143 -0.00028227 -0.00048019 0.00000000 -0.00124485 0.03139966
|
|
144 0.00010230 0.00023437 -0.00003775 0.00014106 0.00150900
|
|
145 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
146 0.00010230 0.00023437 0.00003775 0.00014106 0.00150900
|
|
147 0.00098577 0.00229407 -0.00002095 0.00113724 -0.00670949
|
|
148 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
149 0.00098577 0.00229407 0.00002095 0.00113724 -0.00670949
|
|
150 -0.00009230 -0.00015750 0.00005520 -0.00002471 -0.00021586
|
|
151 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
152 -0.00025366 -0.00041850 0.00000000 -0.00022953 0.00136446
|
|
153 0.00014654 0.00015983 0.00000000 0.00013904 -0.00053529
|
|
154 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
155 -0.00009230 -0.00015750 -0.00005520 -0.00002471 -0.00021586
|
|
156 0.00093947 0.00000000 0.00095982 -0.00092699 -0.08636848
|
|
157 -0.00341156 -0.00000000 -0.00857377 0.00474776 0.04862999
|
|
158 -0.00028201 0.00000000 -0.00048018 0.00124491 0.03139965
|
|
159 -0.00010227 0.00003775 -0.00023437 0.00014109 -0.00150899
|
|
160 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
161 0.00010227 0.00003775 0.00023437 -0.00014109 0.00150899
|
|
162 -0.00098554 0.00002095 -0.00229407 0.00113745 0.00670952
|
|
163 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
164 0.00098554 0.00002095 0.00229407 -0.00113745 -0.00670952
|
|
165 -0.00009229 0.00005520 -0.00015750 0.00002473 -0.00021586
|
|
166 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
167 0.00025361 0.00000000 0.00041850 -0.00022958 -0.00136447
|
|
168 0.00014651 0.00000000 0.00015983 -0.00013907 -0.00053529
|
|
169 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
170 -0.00009229 -0.00005520 -0.00015750 0.00002473 -0.00021586
|
|
171 0.00093967 -0.00095982 0.00000000 0.00092679 -0.08636858
|
|
172 -0.00341256 0.00857378 -0.00000000 -0.00474705 0.04862993
|
|
173 -0.00028227 0.00048019 0.00000000 -0.00124485 0.03139966
|
|
174 -0.00010230 0.00023437 -0.00003775 -0.00014106 -0.00150900
|
|
175 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
176 -0.00010230 0.00023437 0.00003775 -0.00014106 -0.00150900
|
|
177 -0.00098577 0.00229407 -0.00002095 -0.00113724 0.00670949
|
|
178 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
179 -0.00098577 0.00229407 0.00002095 -0.00113724 0.00670949
|
|
180 -0.00009230 0.00015750 -0.00005520 -0.00002471 -0.00021586
|
|
181 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
182 -0.00025366 0.00041850 0.00000000 -0.00022953 0.00136446
|
|
183 0.00014654 -0.00015983 0.00000000 0.00013904 -0.00053529
|
|
184 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
185 -0.00009230 0.00015750 0.00005520 -0.00002471 -0.00021586
|
|
186 0.00093947 0.00000000 -0.00095982 -0.00092699 -0.08636848
|
|
187 -0.00341156 0.00000000 0.00857377 0.00474776 0.04862999
|
|
188 -0.00028201 0.00000000 0.00048018 0.00124491 0.03139965
|
|
189 0.00010227 0.00003775 -0.00023437 -0.00014109 0.00150899
|
|
190 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
191 -0.00010227 0.00003775 0.00023437 0.00014109 -0.00150899
|
|
192 0.00098554 0.00002095 -0.00229407 -0.00113745 -0.00670952
|
|
193 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
194 -0.00098554 0.00002095 0.00229407 0.00113745 0.00670952
|
|
195 -0.00009229 -0.00005520 0.00015750 0.00002473 -0.00021586
|
|
196 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
197 0.00025361 0.00000000 -0.00041850 -0.00022958 -0.00136447
|
|
198 0.00014651 0.00000000 -0.00015983 -0.00013907 -0.00053529
|
|
199 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
200 -0.00009229 0.00005520 0.00015750 0.00002473 -0.00021586
|
|
6 7 8 9 10
|
|
1 -0.01188847 -0.00000002 -0.00160398 0.00432913 0.00000000
|
|
2 0.55720763 0.00000109 0.09020007 -0.29082228 0.00000000
|
|
3 0.00010505 0.00000000 -0.00284065 -0.00354012 0.00000000
|
|
4 -0.08892738 -0.00000017 0.01661881 0.12585424 0.00000000
|
|
5 -0.05209281 0.18566072 -0.26030183 0.16823077 0.34940325
|
|
6 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
7 -0.05209209 -0.18566092 -0.26030183 0.16823077 -0.34940325
|
|
8 0.00281358 -0.02806905 0.03163009 -0.02101762 -0.02658726
|
|
9 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
10 0.00281347 0.02806906 0.03163009 -0.02101762 0.02658726
|
|
11 0.01404805 -0.04686936 0.05625760 0.00236400 -0.05507291
|
|
12 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
13 0.01404787 0.04686942 0.05625760 0.00236400 0.05507291
|
|
14 0.00991904 0.01060000 -0.00019401 -0.00432557 0.01343040
|
|
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
16 0.00167084 0.00000000 0.00068298 -0.00911905 0.00000000
|
|
17 -0.00803221 -0.00000002 -0.00135182 0.00291109 0.00000000
|
|
18 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
19 0.00991908 -0.01059996 -0.00019401 -0.00432557 -0.01343040
|
|
20 0.03260213 0.00857755 0.00002028 -0.01516579 0.01005913
|
|
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
22 0.01754352 0.00000003 -0.00085691 -0.02078446 0.00000000
|
|
23 -0.01050163 -0.00000002 -0.00447340 -0.00029501 0.00000000
|
|
24 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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16 17 18 19 20
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2 -0.12890484 0.22832943 0.00000128 0.14788096 0.00000000
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8 -0.03916725 0.05493327 -0.12473726 -0.13796471 0.00000000
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29 0.00491248 -0.00511880 0.00861389 0.00408099 0.00000000
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30 0.00000000 0.00000000 0.00000000 0.00000000 -0.00262920
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31 0.01838537 -0.02281218 0.01470386 -0.01773854 0.00000000
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32 0.00000000 0.00000000 0.00000000 0.00000000 -0.05586035
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33 0.00491248 -0.00511870 -0.00861395 0.00408099 0.00000000
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39 -1.25637340 -0.00001129 2.01340015 6.66540360 0.00000000
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43 -0.03916749 -0.12473790 0.05493188 0.13796465 0.00000000
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47 0.00000000 0.00000000 0.00000000 0.00000000 1.01695856
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48 -0.35480533 0.32233929 1.03949998 -3.51658547 -0.00000000
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49 0.00093140 -0.00633952 -0.00416971 -0.01374721 0.00000000
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52 0.01023557 0.00000010 -0.01759702 -0.00966930 0.00000000
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53 0.00000000 0.00000000 0.00000000 0.00000000 0.01152724
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54 0.00093140 0.00633957 -0.00416964 -0.01374721 0.00000000
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55 0.05262701 0.01227140 -0.11754924 0.06910526 0.00000000
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56 0.00000000 0.00000000 0.00000000 0.00000000 0.04447903
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57 0.03204395 0.00000014 -0.02413000 -0.11117928 0.00000000
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58 0.06974979 0.00000076 -0.13479034 -0.17896031 0.00000000
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59 0.00000000 0.00000000 0.00000000 0.00000000 -0.04447903
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60 0.05262701 -0.01227008 -0.11754938 0.06910526 0.00000000
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63 -0.01838535 0.01470387 0.02281218 -0.01773857 0.00000000
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64 0.00491249 0.00861395 -0.00511871 -0.00408098 0.00000000
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65 0.00000000 0.00000000 0.00000000 0.00000000 -0.00262920
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67 0.00000000 0.00000000 0.00000000 0.00000000 0.05586061
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76 0.00000000 0.00000000 0.00000000 0.00000000 0.39551783
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78 0.03916749 -0.12473790 0.05493188 -0.13796465 0.00000000
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79 0.00000000 0.00000000 0.00000000 0.00000000 -0.22016276
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80 -0.03916749 -0.12473728 -0.05493328 0.13796465 0.00000000
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81 -0.35480533 0.32235095 -1.03949636 -3.51658547 0.00000000
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82 0.00000000 0.00000000 0.00000000 0.00000000 1.01695856
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83 0.35480533 0.32233929 1.03949998 3.51658547 0.00000000
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84 0.00093140 0.00633952 0.00416971 -0.01374721 0.00000000
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85 0.00000000 0.00000000 0.00000000 0.00000000 0.01152724
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86 -0.00146850 -0.00000010 0.01799253 0.01063796 0.00000000
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87 0.01023557 -0.00000010 0.01759702 -0.00966930 0.00000000
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88 0.00000000 0.00000000 0.00000000 0.00000000 -0.01152724
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89 0.00093140 -0.00633957 0.00416964 -0.01374721 0.00000000
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90 0.05262701 -0.01227140 0.11754924 0.06910526 0.00000000
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91 0.00000000 0.00000000 0.00000000 0.00000000 -0.04447903
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92 0.03204395 -0.00000014 0.02413000 -0.11117928 0.00000000
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93 0.06974979 -0.00000076 0.13479034 -0.17896031 0.00000000
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94 0.00000000 0.00000000 0.00000000 0.00000000 0.04447903
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95 0.05262701 0.01227008 0.11754938 0.06910526 0.00000000
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96 -0.02411790 0.03309325 -0.03051411 -0.03913398 0.00000000
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97 0.00000000 0.00000000 0.00000000 0.00000000 0.03284701
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98 0.01838535 0.01470387 0.02281218 0.01773857 0.00000000
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99 -0.00491249 0.00861395 -0.00511871 0.00408098 0.00000000
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100 0.00000000 0.00000000 0.00000000 0.00000000 -0.00262920
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101 -0.01838535 0.01470412 -0.02281202 -0.01773857 0.00000000
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102 0.00000000 0.00000000 0.00000000 0.00000000 0.05586061
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103 0.00491249 0.00861389 0.00511880 -0.00408098 0.00000000
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104 0.00000000 0.00000000 0.00000000 0.00000000 0.03284701
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105 0.02411790 0.03309290 0.03051448 0.03913398 0.00000000
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106 -0.00343995 -0.00898678 -0.00000005 -0.00085955 0.00000000
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107 -0.12890484 -0.22832943 -0.00000128 0.14788096 0.00000000
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109 -1.25636360 -2.01339955 -0.00001129 -6.66540622 -0.00000000
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110 -0.14169219 -0.15668389 0.10443032 0.06386038 0.00000000
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111 0.00000000 0.00000000 0.00000000 0.00000000 -0.39551768
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112 -0.14169219 -0.15668271 -0.10443207 0.06386038 0.00000000
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113 0.03916725 0.05493327 -0.12473726 0.13796471 0.00000000
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114 0.00000000 0.00000000 0.00000000 0.00000000 0.22016177
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115 0.03916725 0.05493187 0.12473788 0.13796471 0.00000000
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116 -0.35481047 -1.03949982 0.32233936 3.51658476 0.00000000
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117 0.00000000 0.00000000 0.00000000 0.00000000 -1.01695787
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118 -0.35481047 -1.03949621 -0.32235102 3.51658476 0.00000000
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119 0.00093138 0.00416963 0.00633957 0.01374722 0.00000000
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120 0.00000000 0.00000000 0.00000000 0.00000000 -0.01152724
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121 0.00146849 -0.01799253 -0.00000010 0.01063796 0.00000000
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122 0.01023555 0.01759701 0.00000010 0.00966934 0.00000000
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123 0.00000000 0.00000000 0.00000000 0.00000000 -0.01152724
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124 0.00093138 0.00416970 -0.00633953 0.01374722 0.00000000
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125 0.05262713 0.11754936 -0.01227007 -0.06910510 0.00000000
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126 0.00000000 0.00000000 0.00000000 0.00000000 0.04447905
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127 -0.03204374 -0.02412996 -0.00000014 -0.11117935 0.00000000
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128 0.06974952 0.13479028 0.00000076 0.17896051 0.00000000
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129 0.00000000 0.00000000 0.00000000 0.00000000 0.04447905
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130 0.05262713 0.11754922 0.01227139 -0.06910510 0.00000000
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131 -0.02411796 -0.03051448 0.03309290 0.03913394 0.00000000
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132 0.00000000 0.00000000 0.00000000 0.00000000 -0.03284689
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133 -0.01838537 -0.02281201 -0.01470412 0.01773854 0.00000000
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134 -0.00491248 -0.00511880 0.00861389 -0.00408099 0.00000000
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135 0.00000000 0.00000000 0.00000000 0.00000000 -0.00262920
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136 -0.01838537 -0.02281218 0.01470386 0.01773854 0.00000000
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137 0.00000000 0.00000000 0.00000000 0.00000000 -0.05586035
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138 -0.00491248 -0.00511870 -0.00861395 -0.00408099 0.00000000
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139 0.00000000 0.00000000 0.00000000 0.00000000 -0.03284689
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140 -0.02411796 -0.03051411 -0.03309324 0.03913394 0.00000000
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142 -0.13391487 0.04514880 0.00000025 -0.08018790 0.00000000
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143 1.43056563 2.48554121 0.00001393 -2.96385495 0.00000000
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144 0.00525548 0.00868890 0.00409340 -0.00062252 0.00000000
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145 0.00000000 0.00000000 0.00000000 0.00000000 -0.00709894
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139 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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143 -0.00000000 -0.00003300 0.68215651 0.34307442 3.93978323
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148 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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159 0.01023721 -0.02213325 -0.00131972 -0.00074875 -0.01320443
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160 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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161 0.01023721 0.02213338 -0.00131758 0.00074875 0.01320443
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162 0.01575315 -0.35582879 0.02471310 0.11595291 -0.01567068
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163 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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165 -0.00035588 0.03573233 -0.00209916 0.06032660 0.00096083
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166 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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168 0.00000000 0.06756129 0.00000327 0.04135415 0.01950194
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169 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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171 0.00000000 -0.00000109 0.02250960 -0.03476690 -0.32635639
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172 0.00000000 0.00009831 -2.03186178 -0.71408541 -0.07145643
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173 -0.00000000 0.00003301 -0.68215650 0.34307442 3.93978323
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174 -0.01023721 -0.00131758 -0.02213339 -0.00074864 0.01320444
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175 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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177 -0.01575323 0.02474754 -0.35582674 0.11595310 0.01566994
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178 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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183 0.00000000 -0.00000327 0.06756130 0.04135398 -0.01950229
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187 0.00000000 2.03186098 0.00009831 -0.71408534 0.07146293
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195 -0.00035588 -0.03573233 0.00209916 0.06032660 0.00096083
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199 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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200 0.00035588 -0.03573213 -0.00210262 0.06032660 0.00096083
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31 32 33 34 35
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1 0.00000000 0.00000000 -0.03873279 0.00000489 0.03169382
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2 0.00000000 0.00000000 0.00545006 -0.00004526 -0.29313918
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3 0.00000000 -0.00000000 0.17736970 -0.00007634 -0.49440573
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4 0.00000000 0.00000000 -2.82160484 0.00102234 6.62149094
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5 0.00000000 0.00000000 -0.06369076 0.19941248 0.09156270
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6 -0.16385295 0.00000006 0.00000000 0.00000000 0.00000000
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8 0.00000000 0.00000000 -0.24849895 0.25731544 0.08622471
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9 -1.14530782 0.00000042 0.00000000 0.00000000 0.00000000
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11 -0.00000000 0.00000000 1.23382713 -1.36925745 -1.14382654
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12 1.30594934 -0.00000048 0.00000000 -0.00000000 0.00000000
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13 0.00000000 0.00000000 1.23382713 1.36890417 -1.14424931
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14 0.00000000 0.00000000 0.02117512 -0.00540327 -0.06263491
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15 -0.00950491 -0.00288519 0.00000000 0.00000000 0.00000000
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17 0.00000000 0.00000000 0.04649425 -0.00001599 -0.10359088
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18 -0.00950490 0.00288520 0.00000000 0.00000000 0.00000000
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20 0.00000000 -0.00000000 0.18151501 -0.25770174 -0.49588628
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21 0.06109740 0.11568150 0.00000000 0.00000000 0.00000000
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22 0.00000000 0.00000000 -0.22772286 0.00003226 0.20894084
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23 0.00000000 -0.00000000 0.32911268 -0.00013821 -0.89513851
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24 0.06109732 -0.11568155 0.00000000 0.00000000 0.00000000
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25 0.00000000 -0.00000000 0.18151501 0.25754860 -0.49596583
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26 0.00000000 0.00000000 0.10562044 -0.10321482 -0.03319054
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27 0.13758493 0.01725794 0.00000000 0.00000000 0.00000000
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28 0.00000000 0.00000000 0.06173378 0.02581688 -0.06195995
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29 0.00000000 0.00000000 0.03004580 -0.01308485 -0.00897589
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30 -0.00787626 0.00000000 0.00000000 0.00000000 0.00000000
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31 0.00000000 0.00000000 0.06173378 -0.02583601 -0.06195197
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32 0.28251204 -0.00000010 0.00000000 0.00000000 0.00000000
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33 0.00000000 0.00000000 0.03004580 0.01308207 -0.00897993
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34 0.13758492 -0.01725805 0.00000000 0.00000000 0.00000000
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35 0.00000000 0.00000000 0.10562044 0.10320457 -0.03322241
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36 0.00000000 0.00000000 -0.03873275 -0.03169386 0.00000489
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37 0.00000000 0.00000000 0.00545069 0.29313955 -0.00004526
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38 0.00000000 0.00000000 0.17736920 0.49440682 -0.00007634
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39 -0.00000000 0.00000000 -2.82158047 -6.62151161 0.00102235
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40 0.00000000 0.00000000 -0.06369072 -0.09162337 -0.19938369
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41 -0.00000006 -0.16385300 0.00000000 0.00000000 0.00000000
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42 0.00000000 0.00000000 0.06369072 0.09156179 -0.19941197
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43 0.00000000 0.00000000 -0.24849864 -0.08630373 -0.25728954
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44 -0.00000042 -1.14530801 0.00000000 0.00000000 0.00000000
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45 -0.00000000 0.00000000 0.24849864 0.08622427 -0.25731618
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46 0.00000000 0.00000000 1.23383494 1.14424090 1.36890008
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47 0.00000048 1.30594912 0.00000000 0.00000000 0.00000000
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48 0.00000000 0.00000000 -1.23383494 -1.14381813 1.36925335
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49 0.00000000 0.00000000 0.02117503 0.06263680 0.00538382
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50 -0.00288521 -0.00950490 0.00000000 0.00000000 0.00000000
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51 0.00000000 0.00000000 0.00508883 0.02463566 -0.00000380
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52 0.00000000 0.00000000 0.04649418 0.10359104 -0.00001599
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53 -0.00288520 0.00950490 0.00000000 0.00000000 0.00000000
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|
|
189 -0.01499280 0.23171706 0.04932173 0.13935300 0.07840611
|
|
190 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
191 -0.01499280 -0.23171706 0.04919432 -0.13939803 -0.07840611
|
|
192 -0.50629306 2.54788495 -0.39256558 3.31299323 -2.45157970
|
|
193 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
194 -0.50629306 -2.54788495 -0.39559387 -3.31263299 2.45157970
|
|
195 0.11535973 -0.28928061 0.02151585 -0.10779921 -0.03402692
|
|
196 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
197 0.00000000 0.45320782 0.00017735 0.38801928 -0.01784744
|
|
198 0.00000000 0.05169365 0.00008494 0.18583620 0.01627914
|
|
199 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
200 -0.11535973 -0.28928061 -0.02161439 -0.10777950 -0.03402692
|
|
|
|
---------------------------------------
|
|
UHF spin-up orbital energies
|
|
---------------------------------------
|
|
1
|
|
1 -11.24648060
|
|
2 -11.24556100
|
|
3 -11.24556093
|
|
4 -11.24454770
|
|
5 -1.18965063
|
|
6 -0.89547854
|
|
7 -0.89547831
|
|
8 -0.71570365
|
|
9 -0.70574259
|
|
10 -0.56448759
|
|
11 -0.55029989
|
|
12 -0.51565764
|
|
13 -0.51565762
|
|
14 -0.28900053
|
|
15 -0.28900009
|
|
16 0.16097898
|
|
17 0.16940464
|
|
18 0.17380338
|
|
19 0.17380338
|
|
20 0.17997404
|
|
21 0.29591446
|
|
22 0.29709323
|
|
23 0.29709328
|
|
24 0.36624176
|
|
25 0.38163555
|
|
26 0.42579140
|
|
27 0.45949083
|
|
28 0.45949095
|
|
29 0.47048920
|
|
30 0.47048930
|
|
31 0.48751160
|
|
32 0.51108410
|
|
33 0.56080687
|
|
34 0.58177600
|
|
35 0.59448332
|
|
36 0.59448336
|
|
37 0.60538823
|
|
38 0.64532521
|
|
39 0.64532527
|
|
40 0.71879094
|
|
41 0.72513227
|
|
42 0.75949141
|
|
43 0.84689521
|
|
44 0.84689522
|
|
45 0.89125581
|
|
46 0.89125586
|
|
47 0.93580033
|
|
48 1.04566053
|
|
49 1.07168318
|
|
50 1.08547615
|
|
51 1.09786039
|
|
52 1.16343955
|
|
53 1.16343959
|
|
54 1.17152428
|
|
55 1.19756833
|
|
56 1.19756835
|
|
57 1.20223471
|
|
58 1.27410630
|
|
59 1.27410633
|
|
60 1.35076963
|
|
61 1.35274538
|
|
62 1.35274540
|
|
63 1.38039026
|
|
64 1.45858201
|
|
65 1.49845521
|
|
66 1.50581778
|
|
67 1.51742499
|
|
68 1.51742500
|
|
69 1.52890536
|
|
70 1.52890538
|
|
71 1.61121224
|
|
72 1.64627514
|
|
73 1.79965454
|
|
74 1.80286657
|
|
75 1.82749781
|
|
76 1.85959749
|
|
77 1.89377470
|
|
78 1.89377471
|
|
79 2.07942289
|
|
80 2.07942295
|
|
81 2.08723236
|
|
82 2.24364069
|
|
83 2.39491718
|
|
84 2.39491722
|
|
85 2.62755542
|
|
86 2.64489772
|
|
87 2.66264284
|
|
88 2.66367622
|
|
89 2.68390094
|
|
90 2.68390096
|
|
91 2.69521244
|
|
92 2.75168419
|
|
93 2.79886865
|
|
94 2.84585586
|
|
95 2.84585588
|
|
96 2.92765226
|
|
97 2.92765227
|
|
98 3.03797159
|
|
99 3.03797159
|
|
100 3.05268902
|
|
101 3.10597088
|
|
102 3.17779000
|
|
103 3.20507161
|
|
104 3.20820691
|
|
105 3.20820691
|
|
106 3.23095925
|
|
107 3.30131116
|
|
108 3.30131118
|
|
109 3.32052391
|
|
110 3.37343485
|
|
111 3.38697012
|
|
112 3.38697019
|
|
113 3.42063747
|
|
114 3.44303796
|
|
115 3.44303797
|
|
116 3.45804589
|
|
117 3.46017442
|
|
118 3.48276432
|
|
119 3.48276435
|
|
120 3.54710937
|
|
121 3.61017755
|
|
122 3.62025106
|
|
123 3.68242638
|
|
124 3.68242639
|
|
125 3.80467068
|
|
126 3.80789084
|
|
127 3.80789085
|
|
128 3.83836791
|
|
129 3.84022198
|
|
130 3.87808525
|
|
131 3.87808526
|
|
132 3.88102199
|
|
133 3.91275946
|
|
134 3.91275948
|
|
135 3.91973449
|
|
136 3.92643475
|
|
137 4.07664678
|
|
138 4.08107281
|
|
139 4.08107284
|
|
140 4.13735928
|
|
141 4.16454144
|
|
142 4.16454145
|
|
143 4.16783385
|
|
144 4.23950525
|
|
145 4.23950525
|
|
146 4.28138089
|
|
147 4.28567599
|
|
148 4.31406452
|
|
149 4.32924974
|
|
150 4.32924977
|
|
151 4.49960874
|
|
152 4.56382261
|
|
153 4.64918370
|
|
154 4.65867105
|
|
155 4.65867108
|
|
156 4.68914967
|
|
157 4.68914968
|
|
158 4.76752672
|
|
159 4.77482822
|
|
160 4.98216757
|
|
161 5.01401527
|
|
162 5.01401529
|
|
163 5.02290701
|
|
164 5.11929510
|
|
165 5.15396464
|
|
166 5.17339786
|
|
167 5.17339791
|
|
168 5.27284567
|
|
169 5.28887045
|
|
170 5.36336958
|
|
171 5.43812005
|
|
172 5.43812009
|
|
173 5.47293505
|
|
174 5.48268430
|
|
175 5.48268432
|
|
176 5.55865637
|
|
177 5.60529559
|
|
178 6.06653188
|
|
179 6.06653190
|
|
180 6.08164255
|
|
181 6.11852648
|
|
182 6.59651023
|
|
183 6.68703684
|
|
184 6.70418297
|
|
185 6.70418298
|
|
186 7.29318915
|
|
187 7.29318917
|
|
188 8.00699586
|
|
189 8.20726664
|
|
190 8.39600993
|
|
191 8.39600994
|
|
192 8.69090781
|
|
193 8.69090784
|
|
194 8.92015618
|
|
195 9.90183428
|
|
196 9.99245680
|
|
197 11.97868924
|
|
198 17.61160300
|
|
199 17.61160305
|
|
200 30.83265627
|
|
|
|
---------------------------------------
|
|
UHF spin-down orbital energies
|
|
---------------------------------------
|
|
1
|
|
1 -11.23580091
|
|
2 -11.23484005
|
|
3 -11.23483966
|
|
4 -11.23396928
|
|
5 -1.14252841
|
|
6 -0.84187656
|
|
7 -0.84187624
|
|
8 -0.69314777
|
|
9 -0.68840149
|
|
10 -0.53350397
|
|
11 -0.50499990
|
|
12 -0.50499986
|
|
13 -0.38261819
|
|
14 0.09865530
|
|
15 0.09865564
|
|
16 0.16429113
|
|
17 0.17850349
|
|
18 0.17850351
|
|
19 0.18438844
|
|
20 0.30111613
|
|
21 0.30465230
|
|
22 0.30465236
|
|
23 0.30924674
|
|
24 0.37079078
|
|
25 0.41254118
|
|
26 0.43007925
|
|
27 0.49806560
|
|
28 0.49806566
|
|
29 0.50898810
|
|
30 0.51264403
|
|
31 0.51832642
|
|
32 0.51832662
|
|
33 0.59203315
|
|
34 0.61016599
|
|
35 0.61016601
|
|
36 0.61998484
|
|
37 0.63616339
|
|
38 0.65460606
|
|
39 0.65460615
|
|
40 0.72882554
|
|
41 0.76153917
|
|
42 0.82587552
|
|
43 0.85250011
|
|
44 0.85250012
|
|
45 0.91875986
|
|
46 0.91875988
|
|
47 0.95184650
|
|
48 1.06687319
|
|
49 1.08521427
|
|
50 1.10032015
|
|
51 1.10140678
|
|
52 1.17208786
|
|
53 1.17208788
|
|
54 1.18484826
|
|
55 1.21852465
|
|
56 1.23219800
|
|
57 1.23219803
|
|
58 1.28148668
|
|
59 1.28148672
|
|
60 1.35452906
|
|
61 1.37109822
|
|
62 1.37109828
|
|
63 1.38245778
|
|
64 1.48320669
|
|
65 1.50976984
|
|
66 1.51236306
|
|
67 1.53489118
|
|
68 1.53489130
|
|
69 1.54262841
|
|
70 1.54262847
|
|
71 1.62656802
|
|
72 1.67813031
|
|
73 1.80571141
|
|
74 1.80692805
|
|
75 1.83479352
|
|
76 1.90128115
|
|
77 1.90649218
|
|
78 1.90649218
|
|
79 2.09320900
|
|
80 2.12269973
|
|
81 2.12269992
|
|
82 2.26871724
|
|
83 2.40208983
|
|
84 2.40208984
|
|
85 2.63646273
|
|
86 2.65474151
|
|
87 2.69374744
|
|
88 2.69388636
|
|
89 2.69983399
|
|
90 2.69983411
|
|
91 2.73195712
|
|
92 2.76942726
|
|
93 2.81025771
|
|
94 2.85558319
|
|
95 2.85558325
|
|
96 2.95367150
|
|
97 2.95367152
|
|
98 3.05053734
|
|
99 3.05053737
|
|
100 3.07080412
|
|
101 3.10863304
|
|
102 3.18212976
|
|
103 3.22537241
|
|
104 3.22537242
|
|
105 3.22551471
|
|
106 3.25418603
|
|
107 3.32375178
|
|
108 3.32375182
|
|
109 3.34376404
|
|
110 3.39121365
|
|
111 3.40841340
|
|
112 3.40841358
|
|
113 3.44459044
|
|
114 3.46395255
|
|
115 3.46400890
|
|
116 3.46400897
|
|
117 3.49129135
|
|
118 3.49994067
|
|
119 3.49994076
|
|
120 3.55148738
|
|
121 3.62011026
|
|
122 3.64320130
|
|
123 3.68773768
|
|
124 3.68773777
|
|
125 3.80864029
|
|
126 3.81644374
|
|
127 3.81644375
|
|
128 3.84315806
|
|
129 3.86336041
|
|
130 3.88568884
|
|
131 3.89750663
|
|
132 3.89750665
|
|
133 3.91700612
|
|
134 3.91700616
|
|
135 3.93304412
|
|
136 3.94192458
|
|
137 4.08350027
|
|
138 4.08350036
|
|
139 4.09014702
|
|
140 4.13773745
|
|
141 4.16870898
|
|
142 4.17891006
|
|
143 4.17891014
|
|
144 4.24645152
|
|
145 4.24645153
|
|
146 4.28562563
|
|
147 4.29488636
|
|
148 4.31674288
|
|
149 4.33671452
|
|
150 4.33671455
|
|
151 4.50543715
|
|
152 4.58129986
|
|
153 4.65246949
|
|
154 4.65922033
|
|
155 4.65922033
|
|
156 4.70596325
|
|
157 4.70596328
|
|
158 4.76858674
|
|
159 4.77764348
|
|
160 4.99972789
|
|
161 5.02231462
|
|
162 5.02231463
|
|
163 5.03377789
|
|
164 5.12844129
|
|
165 5.15818170
|
|
166 5.17353316
|
|
167 5.17353317
|
|
168 5.27578920
|
|
169 5.29915882
|
|
170 5.37494226
|
|
171 5.44793392
|
|
172 5.44793402
|
|
173 5.48394720
|
|
174 5.48593739
|
|
175 5.48593743
|
|
176 5.56405605
|
|
177 5.60721186
|
|
178 6.07012313
|
|
179 6.07012314
|
|
180 6.09113402
|
|
181 6.12112255
|
|
182 6.59990506
|
|
183 6.68947584
|
|
184 6.71073800
|
|
185 6.71073803
|
|
186 7.29632891
|
|
187 7.29632900
|
|
188 8.01646993
|
|
189 8.21112439
|
|
190 8.40013051
|
|
191 8.40013052
|
|
192 8.70001024
|
|
193 8.70001043
|
|
194 8.92989628
|
|
195 9.90570612
|
|
196 9.99559482
|
|
197 11.98386319
|
|
198 17.61667379
|
|
199 17.61667391
|
|
200 30.83622172
|
|
|
|
Total CPU time for UHF = 275.560 seconds
|
|
|
|
|
|
AO to MO transformation... Please be patient
|
|
|
|
Total CPU time for AO to MO transformation = 8570.137 seconds
|
|
|
|
|
|
************************************************
|
|
| Configuration Interaction Singles |
|
|
************************************************
|
|
|
|
|
|
-------------------------------------------------------------
|
|
UCIS calculation: spin-flip manifold
|
|
-------------------------------------------------------------
|
|
| State | Excitation energy (au) | Excitation energy (eV) |
|
|
-------------------------------------------------------------
|
|
| 1 | -0.004305 | -0.117154 |
|
|
| 2 | 0.007333 | 0.199541 |
|
|
| 3 | 0.093082 | 2.532897 |
|
|
| 4 | 0.110518 | 3.007357 |
|
|
| 5 | 0.222224 | 6.047016 |
|
|
| 6 | 0.222224 | 6.047020 |
|
|
| 7 | 0.224067 | 6.097185 |
|
|
| 8 | 0.249529 | 6.790031 |
|
|
| 9 | 0.249529 | 6.790042 |
|
|
| 10 | 0.257948 | 7.019124 |
|
|
| 11 | 0.258622 | 7.037464 |
|
|
| 12 | 0.258999 | 7.047734 |
|
|
| 13 | 0.264813 | 7.205939 |
|
|
| 14 | 0.274826 | 7.478392 |
|
|
| 15 | 0.278910 | 7.589527 |
|
|
| 16 | 0.292122 | 7.949056 |
|
|
| 17 | 0.292123 | 7.949063 |
|
|
| 18 | 0.300104 | 8.166243 |
|
|
| 19 | 0.301919 | 8.215645 |
|
|
| 20 | 0.304619 | 8.289110 |
|
|
-------------------------------------------------------------
|
|
|
|
-------------------------------------------------------------
|
|
Excitation n. 1: -0.117154 eV f = 0.0000 <S**2> = 0.1128
|
|
-------------------------------------------------------------
|
|
10A -> 20B = -0.168974
|
|
10A -> 37B = 0.106668
|
|
14A -> 15B = 0.675152
|
|
14A -> 32B = 0.138916
|
|
15A -> 14B = -0.675194
|
|
15A -> 31B = -0.138924
|
|
|
|
-------------------------------------------------------------
|
|
Excitation n. 2: 0.199541 eV f = 0.0000 <S**2> = 2.0491
|
|
-------------------------------------------------------------
|
|
14A -> 15B = -0.691703
|
|
14A -> 32B = -0.132797
|
|
15A -> 14B = -0.691662
|
|
15A -> 31B = -0.132788
|
|
|
|
-------------------------------------------------------------
|
|
Excitation n. 3: 2.532897 eV f = 0.0000 <S**2> = 0.0388
|
|
-------------------------------------------------------------
|
|
14A -> 14B = 0.700227
|
|
15A -> 15B = 0.700227
|
|
|
|
-------------------------------------------------------------
|
|
Excitation n. 4: 3.007357 eV f = 0.0000 <S**2> = 0.0282
|
|
-------------------------------------------------------------
|
|
14A -> 14B = -0.702644
|
|
15A -> 15B = 0.702643
|
|
|
|
-------------------------------------------------------------
|
|
Excitation n. 5: 6.047016 eV f = 0.0000 <S**2> = 1.0247
|
|
-------------------------------------------------------------
|
|
10A -> 14B = -0.639439
|
|
10A -> 31B = -0.147878
|
|
15A -> 20B = -0.693048
|
|
15A -> 25B = 0.104492
|
|
15A -> 37B = 0.239432
|
|
|
|
-------------------------------------------------------------
|
|
Excitation n. 6: 6.047020 eV f = 0.0000 <S**2> = 1.0247
|
|
-------------------------------------------------------------
|
|
10A -> 15B = -0.639439
|
|
10A -> 32B = -0.147878
|
|
14A -> 20B = 0.693047
|
|
14A -> 25B = 0.104492
|
|
14A -> 37B = -0.239432
|
|
|
|
-------------------------------------------------------------
|
|
Excitation n. 7: 6.097185 eV f = 0.0000 <S**2> = 2.0093
|
|
-------------------------------------------------------------
|
|
13A -> 17B = -0.981129
|
|
13A -> 33B = 0.166856
|
|
|
|
-------------------------------------------------------------
|
|
Excitation n. 8: 6.790031 eV f = 0.0000 <S**2> = 1.0416
|
|
-------------------------------------------------------------
|
|
10A -> 17B = -0.134765
|
|
15A -> 16B = 0.870998
|
|
15A -> 19B = -0.402894
|
|
15A -> 29B = -0.111202
|
|
15A -> 30B = -0.127908
|
|
15A -> 33B = -0.121933
|
|
|
|
-------------------------------------------------------------
|
|
Excitation n. 9: 6.790042 eV f = 0.0000 <S**2> = 1.0416
|
|
-------------------------------------------------------------
|
|
10A -> 18B = 0.134765
|
|
14A -> 16B = -0.870997
|
|
14A -> 19B = -0.402896
|
|
14A -> 29B = 0.111201
|
|
14A -> 30B = -0.127909
|
|
14A -> 33B = 0.121933
|
|
|
|
-------------------------------------------------------------
|
|
Excitation n. 10: 7.019124 eV f = 0.0000 <S**2> = 1.0473
|
|
-------------------------------------------------------------
|
|
10A -> 16B = 0.147954
|
|
12A -> 14B = -0.151738
|
|
13A -> 15B = 0.151784
|
|
14A -> 18B = -0.658022
|
|
14A -> 22B = 0.125553
|
|
14A -> 34B = -0.103289
|
|
15A -> 17B = -0.658234
|
|
15A -> 21B = 0.125596
|
|
15A -> 35B = 0.103330
|
|
|
|
-------------------------------------------------------------
|
|
Excitation n. 11: 7.037464 eV f = 0.0000 <S**2> = 1.0448
|
|
-------------------------------------------------------------
|
|
8A -> 20B = 0.118275
|
|
12A -> 14B = -0.666785
|
|
12A -> 31B = -0.115323
|
|
13A -> 15B = 0.666677
|
|
13A -> 32B = 0.115305
|
|
14A -> 18B = 0.141148
|
|
15A -> 17B = 0.141404
|
|
|
|
-------------------------------------------------------------
|
|
Excitation n. 12: 7.047734 eV f = 0.0000 <S**2> = 1.0448
|
|
-------------------------------------------------------------
|
|
10A -> 19B = -0.126798
|
|
12A -> 14B = 0.195152
|
|
13A -> 15B = 0.195379
|
|
14A -> 18B = 0.639410
|
|
14A -> 22B = -0.135056
|
|
14A -> 34B = 0.125677
|
|
15A -> 17B = -0.639140
|
|
15A -> 21B = 0.134985
|
|
15A -> 35B = 0.125631
|
|
|
|
-------------------------------------------------------------
|
|
Excitation n. 13: 7.205939 eV f = 0.0000 <S**2> = 1.0583
|
|
-------------------------------------------------------------
|
|
9A -> 20B = -0.156718
|
|
12A -> 14B = 0.651069
|
|
12A -> 31B = 0.108103
|
|
13A -> 15B = 0.651100
|
|
13A -> 32B = 0.108108
|
|
14A -> 18B = -0.205585
|
|
15A -> 17B = 0.205574
|
|
|
|
-------------------------------------------------------------
|
|
Excitation n. 14: 7.478392 eV f = 0.0000 <S**2> = 1.0486
|
|
-------------------------------------------------------------
|
|
11A -> 20B = 0.116212
|
|
12A -> 15B = -0.267484
|
|
13A -> 14B = -0.267486
|
|
14A -> 17B = -0.546768
|
|
14A -> 21B = 0.295105
|
|
14A -> 35B = 0.100135
|
|
15A -> 18B = 0.546820
|
|
15A -> 22B = -0.295132
|
|
15A -> 34B = 0.100142
|
|
|
|
-------------------------------------------------------------
|
|
Excitation n. 15: 7.589527 eV f = 0.0000 <S**2> = 1.0251
|
|
-------------------------------------------------------------
|
|
14A -> 17B = 0.615975
|
|
14A -> 21B = -0.326813
|
|
15A -> 18B = 0.615931
|
|
15A -> 22B = -0.326789
|
|
|
|
-------------------------------------------------------------
|
|
Excitation n. 16: 7.949056 eV f = 0.0000 <S**2> = 1.0694
|
|
-------------------------------------------------------------
|
|
11A -> 14B = 0.908095
|
|
11A -> 31B = 0.169079
|
|
13A -> 20B = -0.172975
|
|
14A -> 19B = -0.242103
|
|
14A -> 23B = 0.118100
|
|
|
|
-------------------------------------------------------------
|
|
Excitation n. 17: 7.949063 eV f = 0.0000 <S**2> = 1.0694
|
|
-------------------------------------------------------------
|
|
11A -> 15B = 0.908091
|
|
11A -> 32B = 0.169079
|
|
12A -> 20B = -0.172975
|
|
15A -> 19B = 0.242115
|
|
15A -> 23B = 0.118101
|
|
|
|
-------------------------------------------------------------
|
|
Excitation n. 18: 8.166243 eV f = 0.0000 <S**2> = 1.0285
|
|
-------------------------------------------------------------
|
|
6A -> 14B = -0.120630
|
|
7A -> 15B = -0.120614
|
|
12A -> 15B = 0.681737
|
|
12A -> 32B = 0.109555
|
|
13A -> 14B = -0.681842
|
|
13A -> 31B = -0.109571
|
|
|
|
-------------------------------------------------------------
|
|
Excitation n. 19: 8.215645 eV f = 0.0000 <S**2> = 1.0728
|
|
-------------------------------------------------------------
|
|
11A -> 20B = 0.203332
|
|
11A -> 37B = -0.104135
|
|
12A -> 15B = -0.597924
|
|
13A -> 14B = -0.597803
|
|
14A -> 17B = 0.304790
|
|
15A -> 18B = -0.304793
|
|
|
|
-------------------------------------------------------------
|
|
Excitation n. 20: 8.289110 eV f = 0.0000 <S**2> = 1.0253
|
|
-------------------------------------------------------------
|
|
11A -> 15B = 0.237229
|
|
15A -> 16B = -0.433334
|
|
15A -> 19B = -0.827258
|
|
15A -> 23B = 0.179484
|
|
15A -> 30B = -0.147752
|
|
|
|
Thomas-Reiche-Kuhn sum rule = 0.000000
|
|
|
|
Total CPU time for CIS = 312.865 seconds
|
|
|
|
Total CPU time for QuAcK = 9513.537 seconds
|
|
|