3437 lines
243 KiB
Plaintext
3437 lines
243 KiB
Plaintext
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******************************************************************************************
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* QuAcK QuAcK QuAcK *
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* __ __ __ __ __ __ __ __ __ *
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* <(o )___ <(o )___ <(o )___ <(o )___ <(o )___ <(o )___ <(o )___ <(o )___ <(o )___ *
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* ( ._> / ( ._> / ( ._> / ( ._> / ( ._> / ( ._> / ( ._> / ( ._> / ( ._> / *
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*|--------------------------------------------------------------------------------------|*
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******************************************************************************************
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----------------------
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Number of atoms 2
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----------------------
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----------------------
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Number of spin-up electron 7
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Number of spin-down electron 7
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Total number of electron 14
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----------------------
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----------------------
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Number of core electron 0
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Number of Rydberg electron 0
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----------------------
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------------------
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Molecular geometry
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------------------
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Atom n. 1
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Z = 6.0000000000
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Atom coordinates: 0.0000000000 0.0000000000 -1.2494205500
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Atom n. 2
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Z = 8.0000000000
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Atom coordinates: 0.0000000000 0.0000000000 0.8926669200
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------------------
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Nuclear repulsion energy = 22.4080485378
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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 14
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------------------
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s-type shell with K = 8
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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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0.3643000000 -0.0089830000
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s-type shell with K = 8
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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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0.3643000000 0.5986840000
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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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s-type shell with K = 1
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Exponents Contraction
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0.0440200000 1.0000000000
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p-type shell with K = 3
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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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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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p-type shell with K = 1
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Exponents Contraction
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0.0356900000 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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d-type shell with K = 1
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Exponents Contraction
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0.1000000000 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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f-type shell with K = 1
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Exponents Contraction
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0.2680000000 1.0000000000
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------------------
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Atom n. 2
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number of shells 14
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------------------
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s-type shell with K = 8
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Exponents Contraction
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15330.0000000000 0.0005080000
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2299.0000000000 0.0039290000
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522.4000000000 0.0202430000
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147.3000000000 0.0791810000
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47.5500000000 0.2306870000
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16.7600000000 0.4331180000
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6.2070000000 0.3502600000
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0.6882000000 -0.0081540000
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s-type shell with K = 8
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Exponents Contraction
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15330.0000000000 -0.0001150000
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2299.0000000000 -0.0008950000
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522.4000000000 -0.0046360000
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147.3000000000 -0.0187240000
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47.5500000000 -0.0584630000
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16.7600000000 -0.1364630000
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6.2070000000 -0.1757400000
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0.6882000000 0.6034180000
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s-type shell with K = 1
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Exponents Contraction
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1.7520000000 1.0000000000
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s-type shell with K = 1
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Exponents Contraction
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0.2384000000 1.0000000000
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s-type shell with K = 1
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Exponents Contraction
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0.0737600000 1.0000000000
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p-type shell with K = 3
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Exponents Contraction
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34.4600000000 0.0159280000
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7.7490000000 0.0997400000
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2.2800000000 0.3104920000
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p-type shell with K = 1
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Exponents Contraction
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0.7156000000 1.0000000000
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p-type shell with K = 1
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Exponents Contraction
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0.2140000000 1.0000000000
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p-type shell with K = 1
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Exponents Contraction
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0.0597400000 1.0000000000
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d-type shell with K = 1
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Exponents Contraction
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2.3140000000 1.0000000000
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d-type shell with K = 1
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Exponents Contraction
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0.6450000000 1.0000000000
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d-type shell with K = 1
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Exponents Contraction
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0.2140000000 1.0000000000
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f-type shell with K = 1
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Exponents Contraction
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1.4280000000 1.0000000000
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f-type shell with K = 1
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Exponents Contraction
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0.5000000000 1.0000000000
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------------------
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Number of shells 28
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------------------
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------------------
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Number of basis functions 110
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------------------
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Nuclear Coordinates (Angstrom)
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------------------------------
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-----------------------------------------------------------------------
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Center Atomic Element Coordinates (Angstroms)
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Number X Y Z
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-----------------------------------------------------------------------
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1 6 C 0.000000 0.000000 -0.661165
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2 8 O 0.000000 0.000000 0.472379
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-----------------------------------------------------------------------
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Nuclear repulsion :
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22.4080469146
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Atomic Basis set
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----------------
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-----------------------------------------------------------------------
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# Angular Coordinates (Bohr) Exponents Coefficients
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Momentum X Y Z
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-----------------------------------------------------------------------
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1-5 S 0.0000 0.0000 -1.2494 8.23600000e+03 5.31000000e-04
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1.23500000e+03 4.10800000e-03
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2.80800000e+02 2.10870000e-02
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7.92700000e+01 8.18530000e-02
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2.55900000e+01 2.34817000e-01
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8.99700000e+00 4.34401000e-01
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3.31900000e+00 3.46129000e-01
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3.64300000e-01 -8.98300000e-03
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8.23600000e+03 -1.13000000e-04
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1.23500000e+03 -8.78000000e-04
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2.80800000e+02 -4.54000000e-03
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7.92700000e+01 -1.81330000e-02
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2.55900000e+01 -5.57600000e-02
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8.99700000e+00 -1.26895000e-01
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3.31900000e+00 -1.70352000e-01
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3.64300000e-01 5.98684000e-01
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9.05900000e-01 1.00000000e+00
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1.28500000e-01 1.00000000e+00
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4.40200000e-02 1.00000000e+00
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-----------------------------------------------------------------------
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6-17 P 0.0000 0.0000 -1.2494 1.87100000e+01 1.40310000e-02
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4.13300000e+00 8.68660000e-02
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1.20000000e+00 2.90216000e-01
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3.82700000e-01 1.00000000e+00
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1.20900000e-01 1.00000000e+00
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3.56900000e-02 1.00000000e+00
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-----------------------------------------------------------------------
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18-35 D 0.0000 0.0000 -1.2494 1.09700000e+00 1.00000000e+00
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3.18000000e-01 1.00000000e+00
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1.00000000e-01 1.00000000e+00
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-----------------------------------------------------------------------
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36-55 F 0.0000 0.0000 -1.2494 7.61000000e-01 1.00000000e+00
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2.68000000e-01 1.00000000e+00
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-----------------------------------------------------------------------
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56-60 S 0.0000 0.0000 0.8927 1.53300000e+04 5.08000000e-04
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2.29900000e+03 3.92900000e-03
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5.22400000e+02 2.02430000e-02
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1.47300000e+02 7.91810000e-02
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4.75500000e+01 2.30687000e-01
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1.67600000e+01 4.33118000e-01
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6.20700000e+00 3.50260000e-01
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6.88200000e-01 -8.15400000e-03
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1.53300000e+04 -1.15000000e-04
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2.29900000e+03 -8.95000000e-04
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5.22400000e+02 -4.63600000e-03
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1.47300000e+02 -1.87240000e-02
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4.75500000e+01 -5.84630000e-02
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1.67600000e+01 -1.36463000e-01
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6.20700000e+00 -1.75740000e-01
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6.88200000e-01 6.03418000e-01
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1.75200000e+00 1.00000000e+00
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2.38400000e-01 1.00000000e+00
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7.37600000e-02 1.00000000e+00
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-----------------------------------------------------------------------
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61-72 P 0.0000 0.0000 0.8927 3.44600000e+01 1.59280000e-02
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7.74900000e+00 9.97400000e-02
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2.28000000e+00 3.10492000e-01
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7.15600000e-01 1.00000000e+00
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2.14000000e-01 1.00000000e+00
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5.97400000e-02 1.00000000e+00
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-----------------------------------------------------------------------
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73-90 D 0.0000 0.0000 0.8927 2.31400000e+00 1.00000000e+00
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6.45000000e-01 1.00000000e+00
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2.14000000e-01 1.00000000e+00
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-----------------------------------------------------------------------
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91-110F 0.0000 0.0000 0.8927 1.42800000e+00 1.00000000e+00
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5.00000000e-01 1.00000000e+00
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-----------------------------------------------------------------------
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406 significant shell pairs computed in 0.184545 seconds
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1
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2
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3
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4
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5
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8
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11
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14
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17
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23
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|
29
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|
35
|
|
45
|
|
55
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|
56
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|
57
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|
58
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|
59
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|
60
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|
63
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|
66
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|
69
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72
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78
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84
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90
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100
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Computed ERIs in 19.540755 seconds
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Scaling integrals by 1.0000000000000000
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Total CPU time for reading integrals = 8.446 seconds
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************************************************
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| Restricted Hartree-Fock calculation |
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************************************************
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----------------------------------------------------
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| RHF calculation |
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----------------------------------------------------
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| # | HF energy | Conv | HL Gap |
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----------------------------------------------------
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| 1 | -80.1399572897 | 1.898186 | 0.037656 |
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| 2 | -126.4273536492 | 1.830646 | 0.342277 |
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| 3 | -112.7018307338 | 0.540321 | 0.431998 |
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| 4 | -113.2802087321 | 0.346677 | 0.592284 |
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| 5 | -113.7191147273 | 0.335222 | 0.605141 |
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| 6 | -113.1518021983 | 0.070167 | 0.619057 |
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| 7 | -112.7230446650 | 0.017414 | 0.621181 |
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| 8 | -112.7890424551 | 0.002119 | 0.621749 |
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| 9 | -112.7805058255 | 0.000503 | 0.621726 |
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| 10 | -112.7818171919 | 0.000083 | 0.621713 |
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| 11 | -112.7816972011 | 0.000020 | 0.621720 |
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| 12 | -112.7816877069 | 0.000003 | 0.621715 |
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| 13 | -112.7817018724 | 0.000001 | 0.621716 |
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| 14 | -112.7817009054 | 0.000000 | 0.621715 |
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| 15 | -112.7817012348 | 0.000000 | 0.621715 |
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----------------------------------------------------
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-----------------------------------------
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Summary
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-----------------------------------------
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One-electron energy = -198.0106467747
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Kinetic energy = 112.5960727564
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Potential energy = -310.6067195311
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-----------------------------------------
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Two-electron energy = 62.8208970021
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Coulomb energy = 76.1442101978
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Exchange energy = -13.3233131957
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-----------------------------------------
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Electronic energy = -135.1897497726
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Nuclear repulsion = 22.4080485378
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Hartree-Fock energy = -112.7817012348
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-----------------------------------------
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HF HOMO energy (eV) = -15.113876
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HF LUMO energy (eV) = 1.803863
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HF HOMO-LUMO gap (eV) = 16.917739
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-----------------------------------------
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---------------------------------------
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MO coefficients
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---------------------------------------
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1 2 3 4 5
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1 -0.00050769 0.99899118 -0.01631367 0.00618769 0.00000000
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2 -0.00191403 -0.00228644 0.42506625 -0.55850176 0.00000000
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3 -0.00039288 0.04781624 0.07618326 -0.09401358 0.00000000
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4 -0.00304224 -0.00551354 0.02786203 -0.07559707 0.00000000
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5 -0.00192227 -0.00201238 -0.00147939 -0.01200815 0.00000000
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6 0.00000000 0.00000000 0.00000000 0.00000000 -0.45330663
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7 0.00000000 0.00000000 0.00000000 0.00000000 0.00339220
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|
8 -0.00105774 0.01383591 0.34004313 -0.19412246 0.00000000
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|
9 0.00000000 0.00000000 0.00000000 0.00000000 -0.17108700
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|
10 0.00000000 0.00000000 0.00000000 0.00000000 0.00128028
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|
11 0.00036556 -0.00647289 0.15066909 -0.08726649 0.00000000
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|
12 0.00000000 0.00000000 0.00000000 0.00000000 -0.07028933
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|
13 0.00000000 0.00000000 0.00000000 0.00000000 0.00052599
|
|
14 -0.00143149 -0.00451303 -0.05169300 0.05655704 0.00000000
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|
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00282492
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|
16 0.00000000 0.00000000 0.00000000 0.00000000 -0.00002114
|
|
17 -0.00054498 -0.00021450 -0.00351442 -0.00067874 0.00000000
|
|
18 0.00013790 0.00144782 -0.00807401 0.00303222 0.00000000
|
|
19 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
20 0.00000000 0.00000000 0.00000000 0.00000000 -0.02716360
|
|
21 0.00013790 0.00144782 -0.00807401 0.00303222 0.00000000
|
|
22 0.00000000 0.00000000 0.00000000 0.00000000 0.00020327
|
|
23 -0.00032513 0.00344254 0.02949966 -0.01854026 0.00000000
|
|
24 -0.00053813 0.00833032 0.00851722 -0.01202194 0.00000000
|
|
25 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
26 0.00000000 0.00000000 0.00000000 0.00000000 -0.03164660
|
|
27 -0.00053813 0.00833032 0.00851722 -0.01202194 0.00000000
|
|
28 0.00000000 0.00000000 0.00000000 0.00000000 0.00023682
|
|
29 0.00117009 0.00632092 0.06657970 -0.03582169 0.00000000
|
|
30 -0.00034112 0.00048416 -0.00872865 0.00191268 0.00000000
|
|
31 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
32 0.00000000 0.00000000 0.00000000 0.00000000 -0.00546270
|
|
33 -0.00034112 0.00048416 -0.00872865 0.00191268 0.00000000
|
|
34 0.00000000 0.00000000 0.00000000 0.00000000 0.00004088
|
|
35 -0.00021112 -0.00024081 -0.02427463 0.02277404 0.00000000
|
|
36 0.00000000 0.00000000 0.00000000 0.00000000 -0.00521108
|
|
37 0.00000000 0.00000000 0.00000000 0.00000000 0.00001744
|
|
38 0.00003740 0.00162848 -0.00221702 0.00421609 0.00000000
|
|
39 0.00000000 0.00000000 0.00000000 0.00000000 -0.00233047
|
|
40 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
41 0.00000000 0.00000000 0.00000000 0.00000000 -0.01290154
|
|
42 0.00000000 0.00000000 0.00000000 0.00000000 0.00003900
|
|
43 0.00003740 0.00162848 -0.00221702 0.00421609 0.00000000
|
|
44 0.00000000 0.00000000 0.00000000 0.00000000 0.00009655
|
|
45 0.00011322 0.00461676 0.01566096 -0.00751170 0.00000000
|
|
46 0.00000000 0.00000000 0.00000000 0.00000000 -0.00542562
|
|
47 0.00000000 0.00000000 0.00000000 0.00000000 0.00001816
|
|
48 -0.00006848 0.00301994 0.01788691 -0.00986701 0.00000000
|
|
49 0.00000000 0.00000000 0.00000000 0.00000000 -0.00242641
|
|
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
51 0.00000000 0.00000000 0.00000000 0.00000000 -0.00447644
|
|
52 0.00000000 0.00000000 0.00000000 0.00000000 0.00004060
|
|
53 -0.00006848 0.00301994 0.01788691 -0.00986701 0.00000000
|
|
54 0.00000000 0.00000000 0.00000000 0.00000000 0.00003350
|
|
55 0.00101225 0.00385948 0.04047475 -0.01401328 0.00000000
|
|
56 -0.99542181 -0.00010356 -0.01452200 0.00397635 0.00000000
|
|
57 0.01553562 0.00198473 0.80103218 0.47265413 0.00000000
|
|
58 -0.04959103 0.00011384 0.12323893 0.07482877 0.00000000
|
|
59 0.01830700 -0.00704832 0.09885367 0.36813254 0.00000000
|
|
60 0.00737059 0.00492008 0.04849657 0.03228605 0.00000000
|
|
61 0.00000000 0.00000000 0.00000000 0.00000000 -0.81437492
|
|
62 0.00000000 0.00000000 0.00000000 0.00000000 0.00609416
|
|
63 0.00622446 -0.00249454 -0.24399370 0.74924391 0.00000000
|
|
64 0.00000000 0.00000000 0.00000000 0.00000000 -0.36574969
|
|
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00273699
|
|
66 -0.00406795 0.00050617 -0.08490027 0.30745571 0.00000000
|
|
67 0.00000000 0.00000000 0.00000000 0.00000000 -0.21401807
|
|
68 0.00000000 0.00000000 0.00000000 0.00000000 0.00160155
|
|
69 -0.00522812 0.01431092 0.05617068 0.11101947 0.00000000
|
|
70 0.00000000 0.00000000 0.00000000 0.00000000 -0.02022976
|
|
71 0.00000000 0.00000000 0.00000000 0.00000000 0.00015138
|
|
72 -0.00084595 -0.00059408 -0.00384619 0.00513997 0.00000000
|
|
73 -0.00264361 -0.00011402 -0.00269132 0.00473292 0.00000000
|
|
74 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
75 0.00000000 0.00000000 0.00000000 0.00000000 0.01081304
|
|
76 -0.00264361 -0.00011402 -0.00269132 0.00473292 0.00000000
|
|
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6 7 8 9 10
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75 0.00008092 0.00000000 0.00000000 0.00151799 0.00001690
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80 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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81 0.00025683 0.00000000 0.00000000 -0.00680853 -0.00007579
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82 0.00000000 0.00722085 -0.05628853 0.00000000 0.00000000
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84 0.00000000 -0.01196439 0.00221679 0.00000000 0.00000000
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11 12 13 14 15
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1 -0.01140986 0.00000000 0.00000000 -0.00332738 0.00000000
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4 2.11295136 0.00000000 0.00000000 5.89990650 0.00000000
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5 0.18258213 0.00000000 0.00000000 -0.89401268 0.00000000
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6 0.00000000 -0.00603893 0.55294242 0.00000000 0.21821098
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7 0.00000000 0.55294242 0.00603893 0.00000000 0.00091898
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8 -0.06467659 0.00000000 0.00000000 -0.01241371 0.00000000
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9 0.00000000 -0.00247741 0.22683914 0.00000000 -0.15933455
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10 0.00000000 0.22683914 0.00247741 0.00000000 -0.00067102
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11 -0.19999824 0.00000000 0.00000000 -0.71713650 0.00000000
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12 0.00000000 -0.01624199 1.48716516 0.00000000 -0.92469385
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13 0.00000000 1.48716516 0.01624199 0.00000000 -0.00389427
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14 1.45001431 0.00000000 0.00000000 3.58508486 0.00000000
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15 0.00000000 0.00471298 -0.43153426 0.00000000 -1.74176495
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16 0.00000000 -0.43153426 -0.00471298 0.00000000 -0.00733529
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17 1.88638924 0.00000000 0.00000000 -0.86313970 0.00000000
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20 0.00000000 0.00007488 -0.00685629 0.00000000 -0.01122317
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21 0.01773024 0.00000000 0.00000000 0.00067235 0.00000000
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22 0.00000000 -0.00685629 -0.00007488 0.00000000 -0.00004727
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23 0.01295527 0.00000000 0.00000000 0.01615680 0.00000000
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24 0.12362898 0.00000000 0.00000000 0.12832713 0.00000000
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25 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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26 0.00000000 0.00050835 -0.04654622 0.00000000 -0.28355416
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27 0.12362898 0.00000000 0.00000000 0.12832713 0.00000000
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28 0.00000000 -0.04654622 -0.00050835 0.00000000 -0.00119416
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29 0.15455839 0.00000000 0.00000000 -0.38846015 0.00000000
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30 0.91813098 0.00000000 0.00000000 1.84905781 0.00000000
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31 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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32 0.00000000 0.00137540 -0.12593581 0.00000000 -0.76047770
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33 0.91813098 0.00000000 0.00000000 1.84905781 0.00000000
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34 0.00000000 -0.12593581 -0.00137540 0.00000000 -0.00320269
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35 1.53895245 0.00000000 0.00000000 2.24230123 0.00000000
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36 0.00000000 0.00042408 -0.03883014 0.00000000 0.02405926
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37 0.00000000 -0.01736537 -0.00018965 0.00000000 0.00004531
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38 -0.00312340 0.00000000 0.00000000 -0.01585568 0.00000000
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39 0.00000000 0.00018965 -0.01736537 0.00000000 0.01075963
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40 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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41 0.00000000 0.00022488 -0.02059050 0.00000000 -0.00382645
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42 0.00000000 -0.03883014 -0.00042408 0.00000000 0.00010132
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43 -0.00312340 0.00000000 0.00000000 -0.01585568 0.00000000
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44 0.00000000 -0.02059050 -0.00022488 0.00000000 -0.00001611
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45 -0.00789887 0.00000000 0.00000000 -0.07495073 0.00000000
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46 0.00000000 0.00351796 -0.32211462 0.00000000 0.07292606
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47 0.00000000 -0.14405404 -0.00157328 0.00000000 0.00013735
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48 -0.12596435 0.00000000 0.00000000 -0.32059437 0.00000000
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49 0.00000000 0.00157328 -0.14405404 0.00000000 0.03261352
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50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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51 0.00000000 0.00204971 -0.18767796 0.00000000 -0.17793692
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52 0.00000000 -0.32211462 -0.00351796 0.00000000 0.00030712
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54 0.00000000 -0.18767796 -0.00204971 0.00000000 -0.00074937
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55 -0.16329992 0.00000000 0.00000000 -0.99909546 0.00000000
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56 0.00414269 0.00000000 0.00000000 -0.00919351 0.00000000
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58 0.01880952 0.00000000 0.00000000 -0.03640214 0.00000000
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59 -0.20131035 0.00000000 0.00000000 0.62580278 0.00000000
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60 -5.37602236 0.00000000 0.00000000 -7.16866355 0.00000000
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61 0.00000000 0.00375525 -0.34384143 0.00000000 -0.27786875
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62 0.00000000 -0.34384143 -0.00375525 0.00000000 -0.00117022
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63 -0.02420714 0.00000000 0.00000000 -0.07572779 0.00000000
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64 0.00000000 0.00171817 -0.15732075 0.00000000 -0.11490845
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65 0.00000000 -0.15732075 -0.00171817 0.00000000 -0.00048393
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66 0.01669748 0.00000000 0.00000000 -0.22860219 0.00000000
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67 0.00000000 0.00103083 -0.09438624 0.00000000 0.15798237
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68 0.00000000 -0.09438624 -0.00103083 0.00000000 0.00066533
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69 -0.10545423 0.00000000 0.00000000 0.34942954 0.00000000
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70 0.00000000 0.00640458 -0.58642271 0.00000000 2.95100840
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71 0.00000000 -0.58642271 -0.00640458 0.00000000 0.01242791
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72 0.89398917 0.00000000 0.00000000 4.20883119 0.00000000
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73 0.00373169 0.00000000 0.00000000 -0.00515437 0.00000000
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74 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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75 0.00000000 0.00007486 -0.00685433 0.00000000 0.00299297
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76 0.00373169 0.00000000 0.00000000 -0.00515437 0.00000000
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77 0.00000000 -0.00685433 -0.00007486 0.00000000 0.00001260
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78 0.00386248 0.00000000 0.00000000 0.00147995 0.00000000
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79 0.04127185 0.00000000 0.00000000 -0.05335009 0.00000000
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80 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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81 0.00000000 0.00025028 -0.02291629 0.00000000 -0.03005495
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82 0.04127185 0.00000000 0.00000000 -0.05335009 0.00000000
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83 0.00000000 -0.02291629 -0.00025028 0.00000000 -0.00012657
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84 0.04140584 0.00000000 0.00000000 -0.00842095 0.00000000
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85 0.06424230 0.00000000 0.00000000 -0.39803411 0.00000000
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86 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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87 0.00000000 0.00057058 -0.05224394 0.00000000 -0.46132158
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88 0.06424230 0.00000000 0.00000000 -0.39803411 0.00000000
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89 0.00000000 -0.05224394 -0.00057058 0.00000000 -0.00194282
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90 0.28259621 0.00000000 0.00000000 -0.59706500 0.00000000
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91 0.00000000 0.00008334 -0.00763059 0.00000000 0.02046968
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92 0.00000000 -0.00341251 -0.00003727 0.00000000 0.00003855
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93 -0.00515703 0.00000000 0.00000000 0.00102350 0.00000000
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94 0.00000000 0.00003727 -0.00341251 0.00000000 0.00915432
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95 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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96 0.00000000 0.00001014 -0.00092874 0.00000000 0.00084082
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97 0.00000000 -0.00763059 -0.00008334 0.00000000 0.00008621
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98 -0.00515703 0.00000000 0.00000000 0.00102350 0.00000000
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99 0.00000000 -0.00092874 -0.00001014 0.00000000 0.00000354
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100 -0.00571136 0.00000000 0.00000000 -0.01354554 0.00000000
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101 0.00000000 0.00012822 -0.01173981 0.00000000 0.10046638
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102 0.00000000 -0.00525020 -0.00005734 0.00000000 0.00018922
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103 -0.00608704 0.00000000 0.00000000 -0.11147031 0.00000000
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104 0.00000000 0.00005734 -0.00525020 0.00000000 0.04492993
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105 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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106 0.00000000 0.00005471 -0.00500944 0.00000000 0.13071887
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110 -0.04997890 0.00000000 0.00000000 -0.14912151 0.00000000
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16 17 18 19 20
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1 0.00000000 -0.00289647 -0.06311047 0.00000000 0.00000000
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2 0.00000000 -0.01159989 -0.58350646 0.00000000 0.00000000
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3 0.00000000 0.11644001 0.38986976 0.00000000 0.00000000
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4 0.00000000 -5.82611526 -1.06689417 0.00000000 0.00000000
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5 0.00000000 -4.60420214 -4.38263841 0.00000000 -0.00000000
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6 -0.00091898 0.00000000 0.00000000 0.00000000 0.00000000
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7 0.21821098 0.00000000 0.00000000 0.00000000 0.00000000
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8 0.00000000 0.10765675 0.18738408 0.00000000 0.00000000
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9 0.00067102 0.00000000 0.00000000 0.00000000 0.00000000
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10 -0.15933455 0.00000000 0.00000000 0.00000000 0.00000000
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11 0.00000000 -0.34511507 -1.15550929 0.00000000 0.00000000
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12 0.00389427 0.00000000 0.00000000 0.00000000 0.00000000
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13 -0.92469385 0.00000000 0.00000000 0.00000000 0.00000000
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14 0.00000000 -2.93443502 2.39085571 0.00000000 0.00000000
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15 0.00733529 0.00000000 0.00000000 0.00000000 0.00000000
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|
81 0.00000000 0.00000000 0.00000000 0.00000000 0.22647961
|
|
82 -2.82968987 -2.69674603 0.98075941 1.70762822 0.00000000
|
|
83 0.00000000 0.00000000 0.00000000 0.00000000 0.01678356
|
|
84 -5.54619506 -0.58818897 -0.16056404 0.35708314 0.00000000
|
|
85 -0.61797843 -2.45864865 1.00556021 -0.91317713 0.00000000
|
|
86 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
87 0.00000000 0.00000000 0.00000000 0.00000000 0.65858921
|
|
88 -0.61797843 -2.45864865 1.00556021 -0.91317713 0.00000000
|
|
89 0.00000000 0.00000000 0.00000000 0.00000000 0.04880560
|
|
90 3.36932431 -3.55574484 3.24588219 -2.25816284 0.00000000
|
|
91 0.00000000 0.00000000 0.00000000 0.00000000 8.35125289
|
|
92 0.00000000 0.00000000 0.00000000 0.00000000 0.27677171
|
|
93 -0.64757139 0.12637612 -0.08592571 0.45747976 0.00000000
|
|
94 0.00000000 0.00000000 0.00000000 0.00000000 3.73479383
|
|
95 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
96 0.00000000 0.00000000 0.00000000 0.00000000 3.65153154
|
|
97 0.00000000 0.00000000 0.00000000 0.00000000 0.61888035
|
|
98 -0.64757139 0.12637612 -0.08592571 0.45747976 0.00000000
|
|
99 0.00000000 0.00000000 0.00000000 0.00000000 0.27060145
|
|
100 2.04706204 -0.25398133 -0.05515962 0.38384535 0.00000000
|
|
101 0.00000000 0.00000000 0.00000000 0.00000000 5.05960870
|
|
102 0.00000000 0.00000000 0.00000000 0.00000000 0.16768221
|
|
103 1.67176231 -0.95899485 0.74310099 -1.23493072 0.00000000
|
|
104 0.00000000 0.00000000 0.00000000 0.00000000 2.26272580
|
|
105 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
106 0.00000000 0.00000000 0.00000000 0.00000000 1.99267156
|
|
107 0.00000000 0.00000000 0.00000000 0.00000000 0.37494882
|
|
108 1.67176231 -0.95899485 0.74310099 -1.23493072 0.00000000
|
|
109 0.00000000 0.00000000 0.00000000 0.00000000 0.14766949
|
|
110 1.90754016 -2.65113716 1.49269876 -0.39136549 0.00000000
|
|
106 107 108 109 110
|
|
1 0.00000000 2.01607804 1.33741906 0.75660646 14.17628386
|
|
2 0.00000000 6.95721134 4.59376529 2.67462108 48.54199177
|
|
3 0.00000000 1.27176989 0.32689513 0.26715204 1.48799947
|
|
4 0.00000000 -0.19617938 -14.75799829 -5.59674664 13.01809861
|
|
5 0.00000000 0.49336329 -1.05023871 0.41704434 1.37502272
|
|
6 -0.00136924 0.00000000 0.00000000 0.00000000 0.00000000
|
|
7 0.01847671 0.00000000 0.00000000 0.00000000 0.00000000
|
|
8 0.00000000 3.65801176 -1.70060831 0.11544304 -1.24423732
|
|
9 0.04051675 0.00000000 0.00000000 0.00000000 0.00000000
|
|
10 -0.54673841 0.00000000 0.00000000 0.00000000 0.00000000
|
|
11 0.00000000 -5.11459945 3.12695669 -0.00473782 23.28363258
|
|
12 0.09095777 0.00000000 0.00000000 0.00000000 0.00000000
|
|
13 -1.22739618 0.00000000 0.00000000 0.00000000 0.00000000
|
|
14 0.00000000 -4.96985258 -9.00340953 -4.05351717 -4.09807496
|
|
15 -0.00868737 0.00000000 0.00000000 0.00000000 0.00000000
|
|
16 0.11722854 0.00000000 0.00000000 0.00000000 0.00000000
|
|
17 0.00000000 -0.05148155 -0.39359858 0.06834138 0.02737416
|
|
18 0.00000000 -0.19360837 -0.11126527 -0.12018591 -2.76787377
|
|
19 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
20 0.01313677 0.00000000 0.00000000 0.00000000 0.00000000
|
|
21 0.00000000 -0.19360837 -0.11126527 -0.12018591 -2.76787377
|
|
22 -0.17726932 0.00000000 0.00000000 0.00000000 0.00000000
|
|
23 0.00000000 -1.09893694 -0.53541045 -0.11995991 -1.24207331
|
|
24 0.00000000 0.94593782 0.28479527 0.39558442 -1.05762002
|
|
25 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
26 0.03306271 0.00000000 0.00000000 0.00000000 0.00000000
|
|
27 0.00000000 0.94593782 0.28479527 0.39558442 -1.05762002
|
|
28 -0.44615251 0.00000000 0.00000000 0.00000000 0.00000000
|
|
29 0.00000000 -2.81579305 1.29068481 -0.39071928 13.00475962
|
|
30 0.00000000 -0.46621573 0.11854206 0.12811206 -2.28719705
|
|
31 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
32 0.04161232 0.00000000 0.00000000 0.00000000 0.00000000
|
|
33 0.00000000 -0.46621573 0.11854206 0.12811206 -2.28719705
|
|
34 -0.56152212 0.00000000 0.00000000 0.00000000 0.00000000
|
|
35 0.00000000 -2.13538303 -2.50322925 -1.24415968 -2.27266587
|
|
36 -0.00984427 0.00000000 0.00000000 0.00000000 0.00000000
|
|
37 0.05940779 0.00000000 0.00000000 0.00000000 0.00000000
|
|
38 0.00000000 1.47707918 -0.25443956 0.05739309 -0.92944587
|
|
39 -0.00440249 0.00000000 0.00000000 0.00000000 0.00000000
|
|
40 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
41 0.01673261 0.00000000 0.00000000 0.00000000 0.00000000
|
|
42 0.13283985 0.00000000 0.00000000 0.00000000 0.00000000
|
|
43 0.00000000 1.47707918 -0.25443956 0.05739309 -0.92944587
|
|
44 -0.22579199 0.00000000 0.00000000 0.00000000 0.00000000
|
|
45 0.00000000 1.06892421 -0.53151765 0.12114466 0.54698779
|
|
46 -0.00197616 0.00000000 0.00000000 0.00000000 0.00000000
|
|
47 0.01192563 0.00000000 0.00000000 0.00000000 0.00000000
|
|
48 0.00000000 1.33496777 0.40118461 0.38709997 2.69966327
|
|
49 -0.00088376 0.00000000 0.00000000 0.00000000 0.00000000
|
|
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
51 0.00987562 0.00000000 0.00000000 0.00000000 0.00000000
|
|
52 0.02666653 0.00000000 0.00000000 0.00000000 0.00000000
|
|
53 0.00000000 1.33496777 0.40118461 0.38709997 2.69966327
|
|
54 -0.13326291 0.00000000 0.00000000 0.00000000 0.00000000
|
|
55 0.00000000 0.92345963 0.84255122 0.05351238 9.20739385
|
|
56 0.00000000 7.07090258 3.14837143 -1.55640300 -2.50314055
|
|
57 0.00000000 23.03656925 11.39008272 -9.79822425 -8.18133797
|
|
58 0.00000000 -2.83889841 0.35521228 1.14480353 -0.13702465
|
|
59 0.00000000 1.90561585 -1.23543398 -11.32497951 -40.14838704
|
|
60 0.00000000 1.34376214 5.41727763 -0.64920460 2.63393202
|
|
61 0.63336338 0.00000000 0.00000000 0.00000000 0.00000000
|
|
62 -8.54668880 0.00000000 0.00000000 0.00000000 0.00000000
|
|
63 0.00000000 -2.51909290 9.15627082 2.51514659 -1.40782095
|
|
64 -1.24123195 0.00000000 0.00000000 0.00000000 0.00000000
|
|
65 16.74934735 0.00000000 0.00000000 0.00000000 0.00000000
|
|
66 0.00000000 3.59873894 -16.00764187 -4.55474581 7.97014064
|
|
67 -0.42055597 0.00000000 0.00000000 0.00000000 0.00000000
|
|
68 5.67503763 0.00000000 0.00000000 0.00000000 0.00000000
|
|
69 0.00000000 6.94007772 -10.25594735 -2.09463627 15.06675728
|
|
70 0.01215124 0.00000000 0.00000000 0.00000000 0.00000000
|
|
71 -0.16397048 0.00000000 0.00000000 0.00000000 0.00000000
|
|
72 0.00000000 -0.02694990 -0.50736129 0.07327283 -0.62571499
|
|
73 0.00000000 -2.39889423 -1.40568372 3.20250589 0.45437530
|
|
74 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
75 0.00010704 0.00000000 0.00000000 0.00000000 0.00000000
|
|
76 0.00000000 -2.39889423 -1.40568372 3.20250589 0.45437530
|
|
77 -0.00144435 0.00000000 0.00000000 0.00000000 0.00000000
|
|
78 0.00000000 -1.65155315 -1.25857144 3.25150949 0.72720127
|
|
79 0.00000000 -2.44777498 -0.05433024 5.19896623 0.68808269
|
|
80 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
81 0.01678356 0.00000000 0.00000000 0.00000000 0.00000000
|
|
82 0.00000000 -2.44777498 -0.05433024 5.19896623 0.68808269
|
|
83 -0.22647961 0.00000000 0.00000000 0.00000000 0.00000000
|
|
84 0.00000000 -3.01808639 -0.12924548 5.10792845 -3.93829642
|
|
85 0.00000000 0.98928491 3.85588817 3.66177337 1.57693230
|
|
86 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
87 0.04880560 0.00000000 0.00000000 0.00000000 0.00000000
|
|
88 0.00000000 0.98928491 3.85588817 3.66177337 1.57693230
|
|
89 -0.65858921 0.00000000 0.00000000 0.00000000 0.00000000
|
|
90 0.00000000 -3.13654003 3.96476412 2.93938721 -4.66108269
|
|
91 0.61888035 0.00000000 0.00000000 0.00000000 0.00000000
|
|
92 -3.73479383 0.00000000 0.00000000 0.00000000 0.00000000
|
|
93 0.00000000 -1.06676452 3.80477888 1.02621187 -0.43479646
|
|
94 0.27677171 0.00000000 0.00000000 0.00000000 0.00000000
|
|
95 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
96 0.27060145 0.00000000 0.00000000 0.00000000 0.00000000
|
|
97 -8.35125289 0.00000000 0.00000000 0.00000000 0.00000000
|
|
98 0.00000000 -1.06676452 3.80477888 1.02621187 -0.43479646
|
|
99 -3.65153154 0.00000000 0.00000000 0.00000000 0.00000000
|
|
100 0.00000000 -3.38563515 8.18867369 2.17794130 -0.04417801
|
|
101 0.37494882 0.00000000 0.00000000 0.00000000 0.00000000
|
|
102 -2.26272580 0.00000000 0.00000000 0.00000000 0.00000000
|
|
103 0.00000000 -1.41725098 3.23288330 0.74195763 1.62542165
|
|
104 0.16768221 0.00000000 0.00000000 0.00000000 0.00000000
|
|
105 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
106 0.14766949 0.00000000 0.00000000 0.00000000 0.00000000
|
|
107 -5.05960870 0.00000000 0.00000000 0.00000000 0.00000000
|
|
108 0.00000000 -1.41725098 3.23288330 0.74195763 1.62542165
|
|
109 -1.99267156 0.00000000 0.00000000 0.00000000 0.00000000
|
|
110 0.00000000 -0.64135301 7.18800240 1.98692338 4.20024237
|
|
|
|
---------------------------------------
|
|
MO energies
|
|
---------------------------------------
|
|
1
|
|
1 -20.66613651
|
|
2 -11.36367163
|
|
3 -1.51894988
|
|
4 -0.80423113
|
|
5 -0.63800627
|
|
6 -0.63800627
|
|
7 -0.55542472
|
|
8 0.06629074
|
|
9 0.06864544
|
|
10 0.06864544
|
|
11 0.07485824
|
|
12 0.14762750
|
|
13 0.14762750
|
|
14 0.15840722
|
|
15 0.19616653
|
|
16 0.19616653
|
|
17 0.26278903
|
|
18 0.29508015
|
|
19 0.29615398
|
|
20 0.29615398
|
|
21 0.36713947
|
|
22 0.39080815
|
|
23 0.39080815
|
|
24 0.44936267
|
|
25 0.44936267
|
|
26 0.49955734
|
|
27 0.69776148
|
|
28 0.72514139
|
|
29 0.72514139
|
|
30 0.73183239
|
|
31 0.73183239
|
|
32 0.73983874
|
|
33 0.86205487
|
|
34 0.94542417
|
|
35 0.94542417
|
|
36 1.03931372
|
|
37 1.04755747
|
|
38 1.04755747
|
|
39 1.07235798
|
|
40 1.07235798
|
|
41 1.13826485
|
|
42 1.13826485
|
|
43 1.20692856
|
|
44 1.22846544
|
|
45 1.22846544
|
|
46 1.27239476
|
|
47 1.27563051
|
|
48 1.27563051
|
|
49 1.58683285
|
|
50 1.58683285
|
|
51 1.59424830
|
|
52 1.68596048
|
|
53 2.07794982
|
|
54 2.07794982
|
|
55 2.11731856
|
|
56 2.14291485
|
|
57 2.14291485
|
|
58 2.17892456
|
|
59 2.17892456
|
|
60 2.34611825
|
|
61 2.48796256
|
|
62 2.48796256
|
|
63 2.58086985
|
|
64 2.58086985
|
|
65 2.62685798
|
|
66 2.89296646
|
|
67 2.96552513
|
|
68 2.96552513
|
|
69 3.08667603
|
|
70 3.08667603
|
|
71 3.39438622
|
|
72 3.39438622
|
|
73 3.41958706
|
|
74 3.41958706
|
|
75 3.64611163
|
|
76 3.64611163
|
|
77 3.66062272
|
|
78 3.74015133
|
|
79 3.74015133
|
|
80 3.85221485
|
|
81 4.11634868
|
|
82 4.48135911
|
|
83 4.60918351
|
|
84 4.60918351
|
|
85 5.56512609
|
|
86 5.67102790
|
|
87 5.67102790
|
|
88 6.23973957
|
|
89 6.46713609
|
|
90 6.46713609
|
|
91 6.74637750
|
|
92 6.74637750
|
|
93 7.02675375
|
|
94 7.02675375
|
|
95 7.06222050
|
|
96 7.06222050
|
|
97 7.40950238
|
|
98 7.40950238
|
|
99 7.70030047
|
|
100 7.70030047
|
|
101 7.70899623
|
|
102 7.77222526
|
|
103 8.61830918
|
|
104 9.95483370
|
|
105 13.94355048
|
|
106 13.94355048
|
|
107 14.51671462
|
|
108 16.02128704
|
|
109 17.72343070
|
|
110 27.34969943
|
|
|
|
Total CPU time for RHF = 3.708 seconds
|
|
|
|
|
|
AO to MO transformation... Please be patient
|
|
|
|
Total CPU time for AO to MO transformation = 63.165 seconds
|
|
|
|
|
|
************************************************
|
|
| One-shot G0W0 calculation |
|
|
************************************************
|
|
|
|
|
|
|
|
*** Quasiparticle energies obtained by linearization ***
|
|
|
|
-------------------------------------------------------------------------------
|
|
One-shot G0W0 calculation
|
|
-------------------------------------------------------------------------------
|
|
| # | e_HF (eV) | Sigma_c (eV) | Z | e_QP (eV) |
|
|
-------------------------------------------------------------------------------
|
|
| 1 | -562.354218 | 17.564112 | 0.760850 | -548.990567 |
|
|
| 2 | -309.221255 | 9.414301 | 0.425773 | -305.212904 |
|
|
| 3 | -41.332731 | 4.628187 | 0.228646 | -40.274513 |
|
|
| 4 | -21.884244 | 1.709012 | 0.910482 | -20.328219 |
|
|
| 5 | -17.361035 | 0.289724 | 0.929492 | -17.091739 |
|
|
| 6 | -17.361035 | 0.289724 | 0.929492 | -17.091739 |
|
|
| 7 | -15.113876 | 0.338238 | 0.932850 | -14.798351 |
|
|
| 8 | 1.803863 | -0.146473 | 0.995083 | 1.658110 |
|
|
| 9 | 1.867938 | -0.203679 | 0.991742 | 1.665941 |
|
|
| 10 | 1.867938 | -0.203679 | 0.991742 | 1.665941 |
|
|
| 11 | 2.036996 | -0.093129 | 0.997080 | 1.944139 |
|
|
| 12 | 4.017149 | -0.950462 | 0.967309 | 3.097759 |
|
|
| 13 | 4.017149 | -0.950462 | 0.967309 | 3.097759 |
|
|
| 14 | 4.310480 | -0.126256 | 0.996339 | 4.184686 |
|
|
| 15 | 5.337963 | -0.293271 | 0.989510 | 5.047768 |
|
|
| 16 | 5.337963 | -0.293271 | 0.989510 | 5.047768 |
|
|
| 17 | 7.150854 | -0.382789 | 0.989444 | 6.772106 |
|
|
| 18 | 8.029540 | -0.390411 | 0.987339 | 7.644072 |
|
|
| 19 | 8.058760 | -0.359901 | 0.989115 | 7.702777 |
|
|
| 20 | 8.058760 | -0.359901 | 0.989115 | 7.702777 |
|
|
| 21 | 9.990374 | -0.295176 | 0.990434 | 9.698022 |
|
|
| 22 | 10.634431 | -0.633466 | 0.979480 | 10.013964 |
|
|
| 23 | 10.634431 | -0.633466 | 0.979480 | 10.013964 |
|
|
| 24 | 12.227781 | -0.756103 | 0.977980 | 11.488328 |
|
|
| 25 | 12.227781 | -0.756103 | 0.977980 | 11.488328 |
|
|
| 26 | 13.593648 | -0.530649 | 0.985427 | 13.070732 |
|
|
| 27 | 18.987057 | -1.233317 | 0.906207 | 17.869416 |
|
|
| 28 | 19.732102 | -0.789304 | 0.968096 | 18.967980 |
|
|
| 29 | 19.732102 | -0.789304 | 0.968096 | 18.967980 |
|
|
| 30 | 19.914174 | -0.933593 | 0.953921 | 19.023600 |
|
|
| 31 | 19.914174 | -0.933593 | 0.953921 | 19.023600 |
|
|
| 32 | 20.132038 | -0.866955 | 0.939989 | 19.317109 |
|
|
| 33 | 23.457708 | -1.404869 | 0.775851 | 22.367739 |
|
|
| 34 | 25.726302 | -1.580985 | 0.749737 | 24.540979 |
|
|
| 35 | 25.726302 | -1.580985 | 0.749737 | 24.540979 |
|
|
| 36 | 28.281167 | -1.096296 | 0.765752 | 27.441676 |
|
|
| 37 | 28.505491 | -1.932048 | 0.386765 | 27.758243 |
|
|
| 38 | 28.505491 | -1.932048 | 0.386765 | 27.758243 |
|
|
| 39 | 29.180347 | -2.741934 | 0.111159 | 28.875556 |
|
|
| 40 | 29.180347 | -2.741934 | 0.111159 | 28.875556 |
|
|
| 41 | 30.973764 | -2.034276 | 0.719445 | 29.510215 |
|
|
| 42 | 30.973764 | -2.034276 | 0.719445 | 29.510215 |
|
|
| 43 | 32.842199 | -2.390253 | 0.513154 | 31.615632 |
|
|
| 44 | 33.428247 | -1.157702 | 0.368721 | 33.001378 |
|
|
| 45 | 33.428247 | -1.157702 | 0.368721 | 33.001378 |
|
|
| 46 | 34.623625 | -1.241120 | 0.718497 | 33.731884 |
|
|
| 47 | 34.711674 | -0.891507 | 0.744399 | 34.048037 |
|
|
| 48 | 34.711674 | -0.891507 | 0.744399 | 34.048037 |
|
|
| 49 | 43.179921 | -1.636337 | 0.296379 | 42.694946 |
|
|
| 50 | 43.179921 | -1.636337 | 0.296379 | 42.694946 |
|
|
| 51 | 43.381706 | -1.688276 | 0.446379 | 42.628096 |
|
|
| 52 | 45.877321 | -1.449272 | 0.446793 | 45.229797 |
|
|
| 53 | 56.543895 | -1.888622 | 0.148086 | 56.264216 |
|
|
| 54 | 56.543895 | -1.888622 | 0.148086 | 56.264216 |
|
|
| 55 | 57.615173 | -3.321615 | 0.172716 | 57.041477 |
|
|
| 56 | 58.311683 | 3.949488 | 0.059640 | 58.547232 |
|
|
| 57 | 58.311683 | 3.949488 | 0.059640 | 58.547232 |
|
|
| 58 | 59.291557 | -2.378574 | 0.297529 | 58.583863 |
|
|
| 59 | 59.291557 | -2.378574 | 0.297529 | 58.583863 |
|
|
| 60 | 63.841129 | -0.853718 | 0.108197 | 63.748760 |
|
|
| 61 | 67.700910 | -2.069437 | 0.146660 | 67.397407 |
|
|
| 62 | 67.700910 | -2.069437 | 0.146660 | 67.397407 |
|
|
| 63 | 70.229046 | -0.513297 | 0.139522 | 70.157429 |
|
|
| 64 | 70.229046 | -0.513297 | 0.139522 | 70.157429 |
|
|
| 65 | 71.480447 | -1.685721 | 0.145671 | 71.234886 |
|
|
| 66 | 78.721627 | -1.850014 | 0.116047 | 78.506939 |
|
|
| 67 | 80.696049 | -3.560232 | 0.142621 | 80.188284 |
|
|
| 68 | 80.696049 | -3.560232 | 0.142621 | 80.188284 |
|
|
| 69 | 83.992733 | -2.394921 | 0.256279 | 83.378965 |
|
|
| 70 | 83.992733 | -2.394921 | 0.256279 | 83.378965 |
|
|
| 71 | 92.365954 | -2.515785 | 0.171878 | 91.933546 |
|
|
| 72 | 92.365954 | -2.515785 | 0.171878 | 91.933546 |
|
|
| 73 | 93.051703 | -1.100864 | 0.509899 | 92.490374 |
|
|
| 74 | 93.051703 | -1.100864 | 0.509899 | 92.490374 |
|
|
| 75 | 99.215751 | -0.925341 | 0.075135 | 99.146226 |
|
|
| 76 | 99.215751 | -0.925341 | 0.075135 | 99.146226 |
|
|
| 77 | 99.610618 | -2.868742 | 0.249315 | 98.895398 |
|
|
| 78 | 101.774702 | -0.070227 | 0.061641 | 101.770373 |
|
|
| 79 | 101.774702 | -0.070227 | 0.061641 | 101.770373 |
|
|
| 80 | 104.824105 | -4.272830 | 0.113712 | 104.338232 |
|
|
| 81 | 112.011553 | -1.070804 | 0.214513 | 111.781852 |
|
|
| 82 | 121.943993 | -1.787091 | 0.130035 | 121.711609 |
|
|
| 83 | 125.422272 | -0.729227 | 0.084174 | 125.360890 |
|
|
| 84 | 125.422272 | -0.729227 | 0.084174 | 125.360890 |
|
|
| 85 | 151.434794 | -3.317963 | 0.090176 | 151.135594 |
|
|
| 86 | 154.316529 | -3.562291 | 0.097032 | 153.970873 |
|
|
| 87 | 154.316529 | -3.562291 | 0.097032 | 153.970873 |
|
|
| 88 | 169.791962 | -4.057211 | 0.243318 | 168.804768 |
|
|
| 89 | 175.979737 | -3.265450 | 0.270961 | 175.094927 |
|
|
| 90 | 175.979737 | -3.265450 | 0.270961 | 175.094927 |
|
|
| 91 | 183.578282 | -3.754016 | 0.287795 | 182.497894 |
|
|
| 92 | 183.578282 | -3.754016 | 0.287795 | 182.497894 |
|
|
| 93 | 191.207709 | -4.995045 | 0.470371 | 188.858185 |
|
|
| 94 | 191.207709 | -4.995045 | 0.470371 | 188.858185 |
|
|
| 95 | 192.172808 | -5.257701 | 0.075083 | 191.778043 |
|
|
| 96 | 192.172808 | -5.257701 | 0.075083 | 191.778043 |
|
|
| 97 | 201.622829 | -1.567145 | 0.176142 | 201.346790 |
|
|
| 98 | 201.622829 | -1.567145 | 0.176142 | 201.346790 |
|
|
| 99 | 209.535848 | -6.536111 | 0.136809 | 208.641650 |
|
|
| 100 | 209.535848 | -6.536111 | 0.136809 | 208.641650 |
|
|
| 101 | 209.772472 | -4.840290 | 0.055148 | 209.505542 |
|
|
| 102 | 211.493022 | -3.057029 | 0.169938 | 210.973518 |
|
|
| 103 | 234.516138 | -4.840234 | 0.197140 | 233.561935 |
|
|
| 104 | 270.884823 | -3.578736 | 0.158678 | 270.316956 |
|
|
| 105 | 379.423334 | -1.959355 | 0.345066 | 378.747227 |
|
|
| 106 | 379.423334 | -1.959355 | 0.345066 | 378.747227 |
|
|
| 107 | 395.019925 | 0.499711 | 0.148061 | 395.093913 |
|
|
| 108 | 435.961426 | -2.554204 | 0.520864 | 434.631032 |
|
|
| 109 | 482.279114 | -6.613898 | 0.066224 | 481.841113 |
|
|
| 110 | 744.223229 | -4.722977 | 0.812507 | 740.385775 |
|
|
-------------------------------------------------------------------------------
|
|
G0W0 HOMO energy (eV): -14.798351
|
|
G0W0 LUMO energy (eV): 1.658110
|
|
G0W0 HOMO-LUMO gap (eV): 16.456462
|
|
-------------------------------------------------------------------------------
|
|
|
|
|
|
-------------------------------------------------------------------------------
|
|
Tr@RPA@G0W0 correlation energy (singlet) = -0.4847371158
|
|
Tr@RPA@G0W0 correlation energy (triplet) = 0.0000000000
|
|
Tr@RPA@G0W0 correlation energy = -0.4847371158
|
|
Tr@RPA@G0W0 total energy = -113.2664383506
|
|
-------------------------------------------------------------------------------
|
|
|
|
|
|
-------------------------------------------------------------
|
|
| BSE calculation: singlet manifold |
|
|
-------------------------------------------------------------
|
|
| State | Excitation energy (au) | Excitation energy (eV) |
|
|
-------------------------------------------------------------
|
|
| 1 | 0.350495 | 9.537447 |
|
|
| 2 | 0.350495 | 9.537447 |
|
|
| 3 | 0.376664 | 10.249550 |
|
|
| 4 | 0.393732 | 10.713997 |
|
|
| 5 | 0.393732 | 10.713997 |
|
|
| 6 | 0.436696 | 11.883097 |
|
|
| 7 | 0.454455 | 12.366358 |
|
|
| 8 | 0.454455 | 12.366358 |
|
|
| 9 | 0.455308 | 12.389555 |
|
|
| 10 | 0.504335 | 13.723665 |
|
|
| 11 | 0.504335 | 13.723665 |
|
|
| 12 | 0.515881 | 14.037843 |
|
|
| 13 | 0.534005 | 14.531023 |
|
|
| 14 | 0.534005 | 14.531023 |
|
|
| 15 | 0.536172 | 14.589976 |
|
|
| 16 | 0.537102 | 14.615277 |
|
|
| 17 | 0.539734 | 14.686916 |
|
|
| 18 | 0.539734 | 14.686916 |
|
|
| 19 | 0.544420 | 14.814415 |
|
|
| 20 | 0.548720 | 14.931445 |
|
|
| 21 | 0.548720 | 14.931445 |
|
|
| 22 | 0.558553 | 15.198990 |
|
|
| 23 | 0.558553 | 15.198990 |
|
|
| 24 | 0.591381 | 16.092292 |
|
|
| 25 | 0.591381 | 16.092292 |
|
|
| 26 | 0.604487 | 16.448930 |
|
|
| 27 | 0.604575 | 16.451331 |
|
|
| 28 | 0.604575 | 16.451331 |
|
|
| 29 | 0.625223 | 17.013173 |
|
|
| 30 | 0.625469 | 17.019874 |
|
|
| 31 | 0.625469 | 17.019874 |
|
|
| 32 | 0.625767 | 17.027994 |
|
|
-------------------------------------------------------------
|
|
|
|
|
|
--------------------------------
|
|
Excitation n. 1: 9.537447 eV
|
|
--------------------------------
|
|
4 -> 13 = 0.080438
|
|
7 -> 9 = -0.336192
|
|
7 -> 10 = 0.194207
|
|
7 -> 12 = 0.275681
|
|
7 -> 13 = 0.477000
|
|
7 -> 15 = 0.139895
|
|
7 -> 16 = 0.082109
|
|
|
|
--------------------------------
|
|
Excitation n. 2: 9.537447 eV
|
|
--------------------------------
|
|
4 -> 12 = 0.080438
|
|
7 -> 9 = 0.194207
|
|
7 -> 10 = 0.336192
|
|
7 -> 12 = 0.477000
|
|
7 -> 13 = -0.275681
|
|
7 -> 15 = -0.082109
|
|
7 -> 16 = 0.139895
|
|
|
|
--------------------------------
|
|
Excitation n. 3: 10.249550 eV
|
|
--------------------------------
|
|
5 -> 10 = -0.238143
|
|
5 -> 12 = -0.407011
|
|
5 -> 16 = -0.131022
|
|
5 -> 23 = -0.086643
|
|
6 -> 9 = -0.238143
|
|
6 -> 13 = 0.407011
|
|
6 -> 15 = 0.131022
|
|
6 -> 22 = 0.086643
|
|
|
|
--------------------------------
|
|
Excitation n. 4: 10.713997 eV
|
|
--------------------------------
|
|
5 -> 9 = -0.077012
|
|
5 -> 10 = 0.230599
|
|
5 -> 12 = 0.387883
|
|
5 -> 13 = 0.129449
|
|
5 -> 16 = 0.116304
|
|
5 -> 23 = 0.074316
|
|
6 -> 9 = -0.230599
|
|
6 -> 10 = -0.077012
|
|
6 -> 12 = -0.129449
|
|
6 -> 13 = 0.387883
|
|
6 -> 15 = 0.116304
|
|
6 -> 22 = 0.074316
|
|
|
|
--------------------------------
|
|
Excitation n. 5: 10.713997 eV
|
|
--------------------------------
|
|
5 -> 9 = -0.230599
|
|
5 -> 10 = -0.077012
|
|
5 -> 12 = -0.129449
|
|
5 -> 13 = 0.387883
|
|
5 -> 15 = 0.116304
|
|
5 -> 22 = 0.074316
|
|
6 -> 9 = 0.077012
|
|
6 -> 10 = -0.230599
|
|
6 -> 12 = -0.387883
|
|
6 -> 13 = -0.129449
|
|
6 -> 16 = -0.116304
|
|
6 -> 23 = -0.074316
|
|
|
|
--------------------------------
|
|
Excitation n. 6: 11.883097 eV
|
|
--------------------------------
|
|
5 -> 13 = -0.078543
|
|
6 -> 12 = -0.078543
|
|
7 -> 8 = -0.665492
|
|
7 -> 11 = -0.143495
|
|
7 -> 17 = 0.071903
|
|
7 -> 18 = 0.110045
|
|
|
|
--------------------------------
|
|
Excitation n. 7: 12.366358 eV
|
|
--------------------------------
|
|
7 -> 9 = 0.474674
|
|
7 -> 10 = -0.321527
|
|
7 -> 12 = 0.216209
|
|
7 -> 13 = 0.319046
|
|
7 -> 22 = 0.072625
|
|
7 -> 25 = 0.074956
|
|
|
|
--------------------------------
|
|
Excitation n. 8: 12.366358 eV
|
|
--------------------------------
|
|
7 -> 9 = 0.321527
|
|
7 -> 10 = 0.474674
|
|
7 -> 12 = -0.319046
|
|
7 -> 13 = 0.216209
|
|
7 -> 23 = -0.072625
|
|
7 -> 24 = 0.074956
|
|
|
|
--------------------------------
|
|
Excitation n. 9: 12.389555 eV
|
|
--------------------------------
|
|
7 -> 8 = -0.128903
|
|
7 -> 11 = 0.659113
|
|
7 -> 14 = -0.105390
|
|
7 -> 17 = 0.170582
|
|
|
|
--------------------------------
|
|
Excitation n. 10: 13.723665 eV
|
|
--------------------------------
|
|
5 -> 8 = 0.649437
|
|
5 -> 11 = -0.148708
|
|
5 -> 17 = -0.176443
|
|
5 -> 18 = -0.091048
|
|
6 -> 8 = -0.097962
|
|
|
|
---------------------------------------------------------------------------------------------------
|
|
First-order dynamical correction to static Bethe-Salpeter excitation energies
|
|
---------------------------------------------------------------------------------------------------
|
|
BSE neutral excitation must be lower than the GW gap = 16.456462 eV
|
|
---------------------------------------------------------------------------------------------------
|
|
# Static (eV) Dynamic (eV) Correction (eV) Renorm. (eV)
|
|
---------------------------------------------------------------------------------------------------
|
|
1 9.537447 9.193670 -0.343777 1.029303
|
|
2 9.537447 9.193670 -0.343777 1.029303
|
|
3 10.249550 9.903298 -0.346252 1.022734
|
|
4 10.713997 10.392667 -0.321330 1.023099
|
|
5 10.713997 10.392667 -0.321330 1.023099
|
|
6 11.883097 11.850824 -0.032273 1.004608
|
|
7 12.366358 12.316779 -0.049579 1.004454
|
|
8 12.366358 12.316779 -0.049579 1.004454
|
|
9 12.389555 12.366480 -0.023075 1.002536
|
|
10 13.723665 13.678489 -0.045176 1.004932
|
|
---------------------------------------------------------------------------------------------------
|
|
|
|
|
|
-------------------------------------------------------------
|
|
| BSE calculation: triplet manifold |
|
|
-------------------------------------------------------------
|
|
| State | Excitation energy (au) | Excitation energy (eV) |
|
|
-------------------------------------------------------------
|
|
| 1 | 0.297809 | 8.103801 |
|
|
| 2 | 0.297809 | 8.103801 |
|
|
| 3 | 0.353176 | 9.610407 |
|
|
| 4 | 0.374772 | 10.198052 |
|
|
| 5 | 0.374772 | 10.198052 |
|
|
| 6 | 0.396570 | 10.791217 |
|
|
| 7 | 0.421781 | 11.477247 |
|
|
| 8 | 0.450023 | 12.245738 |
|
|
| 9 | 0.454389 | 12.364551 |
|
|
| 10 | 0.454389 | 12.364551 |
|
|
| 11 | 0.495916 | 13.494564 |
|
|
| 12 | 0.495916 | 13.494564 |
|
|
| 13 | 0.503317 | 13.695952 |
|
|
| 14 | 0.503317 | 13.695952 |
|
|
| 15 | 0.523774 | 14.252612 |
|
|
| 16 | 0.528040 | 14.368702 |
|
|
| 17 | 0.532152 | 14.480580 |
|
|
| 18 | 0.532152 | 14.480580 |
|
|
| 19 | 0.536597 | 14.601559 |
|
|
| 20 | 0.541981 | 14.748066 |
|
|
| 21 | 0.541981 | 14.748066 |
|
|
| 22 | 0.549161 | 14.943423 |
|
|
| 23 | 0.549161 | 14.943423 |
|
|
| 24 | 0.590394 | 16.065449 |
|
|
| 25 | 0.591045 | 16.083151 |
|
|
| 26 | 0.591045 | 16.083151 |
|
|
| 27 | 0.608243 | 16.551131 |
|
|
| 28 | 0.608243 | 16.551131 |
|
|
| 29 | 0.617111 | 16.792432 |
|
|
| 30 | 0.621573 | 16.913853 |
|
|
| 31 | 0.631206 | 17.175979 |
|
|
| 32 | 0.634615 | 17.268763 |
|
|
-------------------------------------------------------------
|
|
|
|
|
|
--------------------------------
|
|
Excitation n. 1: 8.103801 eV
|
|
--------------------------------
|
|
7 -> 9 = 0.121758
|
|
7 -> 10 = 0.345020
|
|
7 -> 12 = 0.534073
|
|
7 -> 13 = -0.188602
|
|
7 -> 16 = 0.178446
|
|
7 -> 23 = 0.073172
|
|
|
|
--------------------------------
|
|
Excitation n. 2: 8.103801 eV
|
|
--------------------------------
|
|
7 -> 9 = -0.345020
|
|
7 -> 10 = 0.121758
|
|
7 -> 12 = 0.188602
|
|
7 -> 13 = 0.534073
|
|
7 -> 15 = 0.178446
|
|
7 -> 22 = 0.073172
|
|
|
|
--------------------------------
|
|
Excitation n. 3: 9.610407 eV
|
|
--------------------------------
|
|
5 -> 9 = 0.219780
|
|
5 -> 13 = -0.419615
|
|
5 -> 15 = -0.117368
|
|
5 -> 22 = -0.084179
|
|
6 -> 10 = -0.219780
|
|
6 -> 12 = -0.419615
|
|
6 -> 16 = -0.117368
|
|
6 -> 23 = -0.084179
|
|
|
|
--------------------------------
|
|
Excitation n. 4: 10.198052 eV
|
|
--------------------------------
|
|
5 -> 9 = -0.132408
|
|
5 -> 10 = 0.182398
|
|
5 -> 12 = 0.340904
|
|
5 -> 13 = 0.247361
|
|
5 -> 16 = 0.090820
|
|
6 -> 9 = -0.182398
|
|
6 -> 10 = -0.132408
|
|
6 -> 12 = -0.247361
|
|
6 -> 13 = 0.340904
|
|
6 -> 15 = 0.090820
|
|
|
|
--------------------------------
|
|
Excitation n. 5: 10.198052 eV
|
|
--------------------------------
|
|
5 -> 9 = 0.182398
|
|
5 -> 10 = 0.132408
|
|
5 -> 12 = 0.247361
|
|
5 -> 13 = -0.340904
|
|
5 -> 15 = -0.090820
|
|
6 -> 9 = -0.132408
|
|
6 -> 10 = 0.182398
|
|
6 -> 12 = 0.340904
|
|
6 -> 13 = 0.247361
|
|
6 -> 16 = 0.090820
|
|
|
|
--------------------------------
|
|
Excitation n. 6: 10.791217 eV
|
|
--------------------------------
|
|
5 -> 10 = 0.231804
|
|
5 -> 12 = 0.422236
|
|
5 -> 16 = 0.105177
|
|
6 -> 9 = 0.231804
|
|
6 -> 13 = -0.422236
|
|
6 -> 15 = -0.105177
|
|
|
|
--------------------------------
|
|
Excitation n. 7: 11.477247 eV
|
|
--------------------------------
|
|
7 -> 8 = -0.672365
|
|
7 -> 17 = 0.123433
|
|
7 -> 18 = 0.149686
|
|
|
|
--------------------------------
|
|
Excitation n. 8: 12.245738 eV
|
|
--------------------------------
|
|
7 -> 11 = -0.664098
|
|
7 -> 14 = 0.072890
|
|
7 -> 17 = -0.190496
|
|
7 -> 18 = 0.106352
|
|
|
|
--------------------------------
|
|
Excitation n. 9: 12.364551 eV
|
|
--------------------------------
|
|
4 -> 13 = -0.073240
|
|
7 -> 9 = -0.497358
|
|
7 -> 10 = -0.278207
|
|
7 -> 12 = 0.185115
|
|
7 -> 13 = -0.331099
|
|
7 -> 25 = -0.081357
|
|
|
|
--------------------------------
|
|
Excitation n. 10: 12.364551 eV
|
|
--------------------------------
|
|
4 -> 12 = -0.073240
|
|
7 -> 9 = -0.278207
|
|
7 -> 10 = 0.497358
|
|
7 -> 12 = -0.331099
|
|
7 -> 13 = -0.185115
|
|
7 -> 24 = 0.081357
|
|
|
|
---------------------------------------------------------------------------------------------------
|
|
First-order dynamical correction to static Bethe-Salpeter excitation energies
|
|
---------------------------------------------------------------------------------------------------
|
|
BSE neutral excitation must be lower than the GW gap = 16.456462 eV
|
|
---------------------------------------------------------------------------------------------------
|
|
# Static (eV) Dynamic (eV) Correction (eV) Renorm. (eV)
|
|
---------------------------------------------------------------------------------------------------
|
|
1 8.103801 7.333115 -0.770686 1.054684
|
|
2 8.103801 7.333115 -0.770686 1.054684
|
|
3 9.610407 9.036588 -0.573819 1.037135
|
|
4 10.198052 9.694186 -0.503866 1.035727
|
|
5 10.198052 9.694186 -0.503866 1.035727
|
|
6 10.791217 10.375305 -0.415912 1.033803
|
|
7 11.477247 11.379580 -0.097667 1.009699
|
|
8 12.245738 12.185886 -0.059852 1.006412
|
|
9 12.364551 12.295696 -0.068855 1.006950
|
|
10 12.364551 12.295696 -0.068855 1.006950
|
|
---------------------------------------------------------------------------------------------------
|
|
|
|
|
|
-------------------------------------------------------------------------------
|
|
Tr@BSE@G0W0 correlation energy (singlet) = -0.3721195974
|
|
Tr@BSE@G0W0 correlation energy (triplet) = -0.0837606807
|
|
Tr@BSE@G0W0 correlation energy = -0.4558802781
|
|
Tr@BSE@G0W0 total energy = -113.2375815129
|
|
-------------------------------------------------------------------------------
|
|
|
|
Total CPU time for G0W0 = 342.391 seconds
|
|
|
|
Total CPU time for QuAcK = 419.953 seconds
|
|
|