941 lines
60 KiB
Plaintext
941 lines
60 KiB
Plaintext
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******************************************
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* eDFT: density-functional for ensembles *
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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 1
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Number of spin-down electron 1
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Total number of electron 2
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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 = 1.0000000000
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Atom coordinates: 0.0000000000 0.0000000000 0.0000000000
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Atom n. 2
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Z = 1.0000000000
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Atom coordinates: 0.0000000000 0.0000000000 1.4000000000
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------------------
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Nuclear repulsion energy = 0.7142857143
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------------------
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Gaussian basis set
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------------------
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Atom n. 1
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number of shells 9
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------------------
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s-type shell with K = 3
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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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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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s-type shell with K = 1
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Exponents Contraction
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0.0252600000 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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p-type shell with K = 1
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Exponents Contraction
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0.1020000000 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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d-type shell with K = 1
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Exponents Contraction
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0.2470000000 1.0000000000
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------------------
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Atom n. 2
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number of shells 9
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------------------
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s-type shell with K = 3
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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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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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s-type shell with K = 1
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Exponents Contraction
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0.0252600000 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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p-type shell with K = 1
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Exponents Contraction
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0.1020000000 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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d-type shell with K = 1
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Exponents Contraction
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0.2470000000 1.0000000000
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------------------
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Number of shells 18
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------------------
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------------------
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Number of basis functions 50
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------------------
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----------------------------------------------------------
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Number of states in ensemble = 2
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----------------------------------------------------------
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----------------------------------------------------------
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Ensemble weights
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----------------------------------------------------------
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1
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1 0.82500000
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2 0.17500000
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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 1 H 0.000000 0.000000 0.000000
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2 1 H 0.000000 0.000000 0.740848
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-----------------------------------------------------------------------
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Nuclear repulsion :
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0.714285662548
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Atomic Basis set
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----------------
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-----------------------------------------------------------------------
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# Angular Coordinates (Bohr) Exponents Coefficients
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Momentum X Y Z
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-----------------------------------------------------------------------
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1-4 S 0.0000 0.0000 0.0000 3.38700000e+01 6.06800000e-03
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5.09500000e+00 4.53080000e-02
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1.15900000e+00 2.02822000e-01
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3.25800000e-01 1.00000000e+00
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1.02700000e-01 1.00000000e+00
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2.52600000e-02 1.00000000e+00
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-----------------------------------------------------------------------
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5-13 P 0.0000 0.0000 0.0000 1.40700000e+00 1.00000000e+00
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3.88000000e-01 1.00000000e+00
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1.02000000e-01 1.00000000e+00
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-----------------------------------------------------------------------
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14-25 D 0.0000 0.0000 0.0000 1.05700000e+00 1.00000000e+00
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2.47000000e-01 1.00000000e+00
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-----------------------------------------------------------------------
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26-29 S 0.0000 0.0000 1.4000 3.38700000e+01 6.06800000e-03
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5.09500000e+00 4.53080000e-02
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1.15900000e+00 2.02822000e-01
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3.25800000e-01 1.00000000e+00
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1.02700000e-01 1.00000000e+00
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2.52600000e-02 1.00000000e+00
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-----------------------------------------------------------------------
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30-38 P 0.0000 0.0000 1.4000 1.40700000e+00 1.00000000e+00
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3.88000000e-01 1.00000000e+00
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1.02000000e-01 1.00000000e+00
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-----------------------------------------------------------------------
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39-50 D 0.0000 0.0000 1.4000 1.05700000e+00 1.00000000e+00
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2.47000000e-01 1.00000000e+00
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-----------------------------------------------------------------------
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171 significant shell pairs computed in 0.036330 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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7
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10
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13
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19
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25
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26
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27
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28
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29
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32
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35
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38
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44
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Computed ERIs in 1.538789 seconds
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Scaling integrals by 1.0000000000000000
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Total CPU time for reading integrals = 0.524 seconds
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Lowdin orthogonalization
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----------------------------------------------------------
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Quadrature grid: SG-1
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----------------------------------------------------------
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Radial precision = 0.1E-06
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Number of radial points = 86
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Number of angular points = 194
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Total number of points = 16684
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************************************************
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* Restricted Kohn-Sham calculation *
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* *** for ensembles *** *
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************************************************
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*******************************************************************
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* EXCHANGE RUNG *
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*******************************************************************
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* 1st rung of Jacob's ladder: local-density approximation (LDA) *
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* You have selected the following functional: RMFL20 *
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*******************************************************************
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*******************************************************************
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* CORRELATION RUNG *
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*******************************************************************
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* 1st rung of Jacob's ladder: local-density approximation (LDA) *
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* You have selected the following functional: RMFL20 *
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*******************************************************************
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------------------------------------------------------------------------------------------
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| # | E(KS) | Ex(KS) | Ec(KS) | Conv | nEl |
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------------------------------------------------------------------------------------------
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| 1 | 14.7968156359 | -0.8843439043 | -0.0956872651 | 0.240439 | 2.000013 |
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| 2 | -0.9929720855 | -0.4592621997 | -0.0709952301 | 0.075568 | 2.000000 |
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| 3 | -1.0113843627 | -0.5103233616 | -0.0754690203 | 0.014274 | 2.000000 |
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| 4 | -1.0119968627 | -0.5194527997 | -0.0762569681 | 0.000459 | 2.000000 |
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| 5 | -1.0119986312 | -0.5199702883 | -0.0763102004 | 0.000105 | 2.000000 |
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| 6 | -1.0119986548 | -0.5199391737 | -0.0763083541 | 0.000025 | 2.000000 |
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| 7 | -1.0119986580 | -0.5199250909 | -0.0763074129 | 0.000007 | 2.000000 |
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------------------------------------------------------------------------------------------
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-------------------------------------------------
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Summary
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-------------------------------------------------
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One-electron energy: -2.2408516782 au
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Kinetic energy: 1.0707184735 au
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Potential energy: -3.3115701517 au
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-------------------------------------------------
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Two-electron energy: 0.5145673060 au
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Coulomb energy: 1.1107998098 au
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Exchange energy: -0.5199250909 au
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Correlation energy: -0.0763074129 au
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-------------------------------------------------
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Electronic energy: -1.7262843723 au
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Nuclear repulsion: 0.7142857143 au
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Kohn-Sham energy: -1.0119986580 au
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-------------------------------------------------
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KS HOMO energy: -12.965003 eV
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KS LUMO energy: -1.054683 eV
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KS HOMO-LUMO gap: 11.910319 eV
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-------------------------------------------------
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-----------------------------------------
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Kohn-Sham orbital coefficients
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-----------------------------------------
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1 2 3 4 5
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1 0.85836931 0.30152622 -0.15817447 -0.26271210 0.00000000
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2 0.28636182 0.17328489 -0.02802443 0.56588008 0.00000000
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3 0.10573932 -1.60673690 -0.38830639 4.16683787 0.00000000
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4 0.00142500 2.67477105 0.64707856 5.22132642 0.00000000
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5 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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6 0.00000000 0.00000000 0.00000000 0.00000000 -0.01944429
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7 0.01284347 -0.00945633 -0.00559513 0.01101245 0.00000000
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8 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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9 0.00000000 0.00000000 0.00000000 0.00000000 -0.02023980
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10 0.01763200 -0.05760801 -0.01253972 0.27190478 0.00000000
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11 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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12 0.00000000 0.00000000 0.00000000 0.00000000 -0.49752301
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13 0.00150907 -0.56162603 -0.12900679 1.62086318 0.00000000
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14 0.00021108 0.00070928 0.00904673 0.00814916 0.00000000
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15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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16 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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17 0.00021107 0.00070926 0.00904671 0.00814917 0.00000000
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18 0.00000000 0.00000000 0.00000000 0.00000000 -0.00259316
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19 0.00194686 -0.00216048 0.00917194 0.02064241 0.00000000
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20 0.00358010 0.02597465 0.07514045 0.10159240 0.00000000
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21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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22 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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23 0.00358023 0.02597509 0.07514060 0.10159203 0.00000000
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24 0.00000000 0.00000000 0.00000000 0.00000000 0.00574287
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25 0.00570911 0.00967723 0.05938536 0.23086582 0.00000000
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26 0.85837711 -0.30159800 -0.15788743 0.26279316 0.00000000
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27 0.28639340 -0.17328468 -0.02807952 -0.56583095 0.00000000
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28 0.10552667 1.60646277 -0.39606293 -4.16697103 0.00000000
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29 0.00141924 -2.67435572 0.64745287 -5.22141638 0.00000000
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30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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31 0.00000000 0.00000000 0.00000000 0.00000000 -0.01944663
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32 -0.01284329 -0.00945384 0.00560661 0.01101194 0.00000000
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33 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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34 0.00000000 0.00000000 0.00000000 0.00000000 -0.02019013
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35 -0.01763287 -0.05760341 0.01273849 0.27189301 0.00000000
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36 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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37 0.00000000 0.00000000 0.00000000 0.00000000 -0.49719589
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38 -0.00146412 -0.56158471 0.13096970 1.62078294 0.00000000
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39 0.00021117 -0.00070415 0.00905371 -0.00814680 0.00000000
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40 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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41 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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42 0.00021115 -0.00070413 0.00905369 -0.00814682 0.00000000
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43 0.00000000 0.00000000 0.00000000 0.00000000 0.00259297
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44 0.00194734 0.00216560 0.00916757 -0.02063910 0.00000000
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45 0.00358644 -0.02592931 0.07528288 -0.10157041 0.00000000
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46 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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47 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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48 0.00358657 -0.02592975 0.07528302 -0.10157005 0.00000000
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49 0.00000000 0.00000000 0.00000000 0.00000000 -0.00580320
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50 0.00571648 -0.00964932 0.05942381 -0.23080994 0.00000000
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6 7 8 9 10
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1 0.00000000 -0.51224242 0.00000000 0.00000000 0.60909024
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2 0.00000000 -0.21892294 0.00000000 0.00000000 0.98647347
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3 0.00000000 1.99563560 0.00000000 0.00000000 -1.67265956
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4 0.00000000 -0.68998531 0.00000000 0.00000000 0.22951451
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5 0.01944432 0.00000000 0.00000000 0.01285907 0.00000000
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6 0.00000000 0.00000000 0.01285905 0.00000000 0.00000000
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7 0.00000000 0.00375505 0.00000000 0.00000000 0.00606712
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8 0.02023980 0.00000000 -0.00000000 -0.33659652 0.00000000
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9 0.00000000 0.00000000 -0.33659610 0.00000000 0.00000000
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10 0.00000000 -0.17277696 0.00000000 0.00000000 -0.07020133
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11 0.49752296 0.00000000 -0.00000001 -2.96139925 0.00000000
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12 0.00000000 0.00000000 -2.96139829 0.00000001 0.00000000
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13 0.00000000 -1.43143773 0.00000000 0.00000000 -1.98755105
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14 0.00000000 -0.03110110 0.00000000 0.00000000 0.04601751
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15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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16 0.00259317 0.00000000 0.00000000 0.00030944 0.00000000
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17 0.00000000 -0.03110112 0.00000000 0.00000000 0.04601757
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18 0.00000000 0.00000000 0.00030943 0.00000000 0.00000000
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19 0.00000000 -0.03753667 0.00000000 0.00000000 0.06072850
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20 0.00000000 -0.22770541 0.00000000 0.00000000 0.53952583
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21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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22 -0.00574297 0.00000000 -0.00000000 -0.34688949 0.00000000
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23 0.00000000 -0.22770518 0.00000000 0.00000000 0.53952530
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24 0.00000000 0.00000000 -0.34688899 0.00000000 0.00000000
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25 0.00000000 -0.57284149 0.00000000 0.00000000 0.22796021
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26 0.00000000 -0.51221324 0.00000000 0.00000000 0.60905546
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27 0.00000000 -0.21848563 0.00000000 0.00000000 0.98654123
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28 0.00000000 2.00060371 0.00000000 0.00000000 -1.66180967
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29 0.00000000 -0.69015078 0.00000000 0.00000000 0.22990348
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30 0.01944665 0.00000000 0.00000000 -0.01285999 0.00000000
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31 0.00000000 0.00000000 -0.01285996 0.00000000 0.00000000
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32 0.00000000 -0.00375693 0.00000000 0.00000000 -0.00607079
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33 0.02019013 0.00000000 0.00000000 0.33662149 0.00000000
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34 0.00000000 0.00000000 0.33662107 -0.00000000 0.00000000
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35 0.00000000 0.17259685 0.00000000 0.00000000 0.07004354
|
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36 0.49719596 0.00000000 0.00000001 2.96143145 0.00000000
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37 0.00000000 0.00000000 2.96143052 -0.00000001 0.00000000
|
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38 0.00000000 1.43027784 0.00000000 0.00000000 1.98512329
|
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39 0.00000000 -0.03110557 0.00000000 0.00000000 0.04601110
|
|
40 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
41 -0.00259298 0.00000000 0.00000000 0.00030953 0.00000000
|
|
42 0.00000000 -0.03110560 0.00000000 0.00000000 0.04601116
|
|
43 0.00000000 0.00000000 0.00030952 0.00000000 0.00000000
|
|
44 0.00000000 -0.03753171 0.00000000 0.00000000 0.06073084
|
|
45 0.00000000 -0.22776847 0.00000000 0.00000000 0.53933652
|
|
46 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
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47 0.00580330 0.00000000 -0.00000000 -0.34688440 0.00000000
|
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48 0.00000000 -0.22776826 0.00000000 0.00000000 0.53933600
|
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49 0.00000000 0.00000000 -0.34688390 0.00000000 0.00000000
|
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50 0.00000000 -0.57279645 0.00000000 0.00000000 0.22788180
|
|
11 12 13 14 15
|
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1 -0.44984339 -0.87427924 0.00000106 0.00000000 -0.06549419
|
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2 -3.14230473 -2.70215602 0.00000089 0.00000000 0.67610279
|
|
3 -67.31412742 79.69875820 -0.00000785 0.00000000 2.09344496
|
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4 -3.54917375 -0.76989075 0.00000082 0.00000000 -0.37089828
|
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5 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
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6 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
7 -0.00711997 0.04149273 -0.00000006 0.00000000 0.06821629
|
|
8 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
9 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
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10 -1.41166094 0.63342193 0.00000013 0.00000000 -0.36744847
|
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11 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
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12 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
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13 -16.00516466 16.46361936 -0.00000141 0.00000000 -1.77873826
|
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14 0.01621937 -0.08313614 0.02863341 0.00000000 -0.06546798
|
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15 0.00000000 0.00000000 0.00000000 -0.03306268 0.00000000
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16 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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17 0.01621938 -0.08313617 -0.02863288 -0.00000000 -0.06546803
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18 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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19 -0.05058555 -0.03136988 0.00000033 0.00000000 -0.07998065
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20 0.57679912 -2.02198230 -0.46925549 -0.00000001 -0.35586444
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21 0.00000000 0.00000000 -0.00000001 0.54185244 0.00000000
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22 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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23 0.57679884 -2.02198184 0.46926048 0.00000001 -0.35586361
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24 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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25 -0.28108264 -1.59724278 0.00000231 0.00000000 -1.90248143
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26 0.44982741 0.87427988 0.00000105 0.00000000 -0.06546387
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27 3.14226782 2.70221833 0.00000095 0.00000000 0.67598050
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28 67.31409822 -79.69872868 -0.00000549 0.00000000 2.09250813
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29 3.54922236 0.76987053 0.00000082 0.00000000 -0.37099718
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30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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31 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
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32 -0.00712033 0.04149120 0.00000006 0.00000000 -0.06821428
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33 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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34 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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35 -1.41166037 0.63343055 -0.00000019 0.00000000 0.36747859
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36 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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37 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
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38 -16.00538250 16.46369457 0.00000091 0.00000000 1.77898628
|
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39 -0.01621981 0.08312945 0.02863281 0.00000000 -0.06546544
|
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40 0.00000000 0.00000000 0.00000000 -0.03306199 0.00000000
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41 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
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20 0.00000000 0.00000000 0.00000000 0.26531706 -1.38762364
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|
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
22 0.36997598 0.00000001 -1.01269935 0.00000000 0.00000000
|
|
23 0.00000000 0.00000000 0.00000000 0.26531709 -1.38762365
|
|
24 0.00000002 -1.01269930 -0.00000001 0.00000000 0.00000000
|
|
25 0.00000000 0.00000000 0.00000000 -1.75830387 -0.88664823
|
|
26 0.00000000 0.00000000 0.00000000 3.99826836 -4.84051327
|
|
27 0.00000000 0.00000000 0.00000000 20.01936519 3.95556534
|
|
28 0.00000000 0.00000000 0.00000000 10.56078311 1.98420846
|
|
29 0.00000000 0.00000000 0.00000000 0.73932483 -0.16210448
|
|
30 0.69217150 0.00000001 -0.59370385 0.00000000 0.00000000
|
|
31 0.00000003 -0.59370380 -0.00000001 0.00000000 0.00000000
|
|
32 0.00000000 0.00000000 0.00000000 0.26053215 0.10102533
|
|
33 -0.47369434 -0.00000005 3.25666956 0.00000000 0.00000000
|
|
34 -0.00000002 3.25666941 0.00000005 0.00000000 0.00000000
|
|
35 0.00000000 0.00000000 0.00000000 -9.97414891 -0.68549808
|
|
36 0.11283588 -0.00000001 0.73904348 0.00000000 0.00000000
|
|
37 0.00000000 0.73904344 0.00000001 0.00000000 0.00000000
|
|
38 0.00000000 0.00000000 0.00000000 -2.86118662 -0.37748073
|
|
39 0.00000000 0.00000000 0.00000000 -0.01110397 -1.77710553
|
|
40 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
41 0.61414906 0.00000001 -1.02165412 0.00000000 0.00000000
|
|
42 0.00000000 0.00000000 0.00000000 -0.01110396 -1.77710555
|
|
43 0.00000003 -1.02165415 -0.00000001 0.00000000 0.00000000
|
|
44 0.00000000 0.00000000 0.00000000 1.65067613 -1.22797098
|
|
45 0.00000000 0.00000000 0.00000000 -0.26532291 -1.38768703
|
|
46 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
47 -0.36986969 0.00000001 -1.01273681 0.00000000 0.00000000
|
|
48 0.00000000 0.00000000 0.00000000 -0.26532294 -1.38768704
|
|
49 -0.00000002 -1.01273677 -0.00000001 0.00000000 0.00000000
|
|
50 0.00000000 0.00000000 0.00000000 1.75829316 -0.88667857
|
|
46 47 48 49 50
|
|
1 0.00000000 0.00000000 2.62540781 -5.83581280 14.47804748
|
|
2 0.00000000 0.00000000 -18.77842491 0.17133983 9.68811664
|
|
3 0.00000000 0.00000000 -30.95851827 0.28624942 -4.28508490
|
|
4 0.00000000 0.00000000 0.36015031 -0.03503110 0.64827044
|
|
5 0.00000002 -1.12619401 0.00000000 0.00000000 0.00000000
|
|
6 -1.12619403 -0.00000002 0.00000000 0.00000000 0.00000000
|
|
7 0.00000000 0.00000000 -0.39177703 -0.17903486 3.00769330
|
|
8 -0.00000000 0.12492580 0.00000000 0.00000000 0.00000000
|
|
9 0.12492586 0.00000000 0.00000000 0.00000000 0.00000000
|
|
10 0.00000000 0.00000000 -7.15914733 1.08412654 6.06262353
|
|
11 -0.00000001 0.47951208 0.00000000 0.00000000 0.00000000
|
|
12 0.47951209 0.00000001 0.00000000 0.00000000 0.00000000
|
|
13 0.00000000 0.00000000 -5.93501157 0.01638004 -0.23704730
|
|
14 0.00000000 0.00000000 1.77463159 -0.45886393 0.83852685
|
|
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
16 0.00000002 -1.29121057 0.00000000 0.00000000 0.00000000
|
|
17 0.00000000 0.00000000 1.77463158 -0.45886393 0.83852685
|
|
18 -1.29121054 -0.00000002 0.00000000 0.00000000 0.00000000
|
|
19 0.00000000 0.00000000 0.64041598 1.24601591 3.60407387
|
|
20 0.00000000 0.00000000 3.25321367 -0.17956085 1.00638030
|
|
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
22 -0.00000000 0.31705054 0.00000000 0.00000000 0.00000000
|
|
23 0.00000000 0.00000000 3.25321371 -0.17956086 1.00638030
|
|
24 0.31705055 0.00000000 0.00000000 0.00000000 0.00000000
|
|
25 0.00000000 0.00000000 1.35432336 0.11708379 1.84968859
|
|
26 0.00000000 0.00000000 -2.62536301 -5.83580441 -14.47805735
|
|
27 0.00000000 0.00000000 18.77836588 0.17116565 -9.68811652
|
|
28 0.00000000 0.00000000 30.95849153 0.28606761 4.28508607
|
|
29 0.00000000 0.00000000 -0.36014750 -0.03503312 -0.64827044
|
|
30 -0.00000002 1.12619540 0.00000000 0.00000000 0.00000000
|
|
31 1.12619542 0.00000002 0.00000000 0.00000000 0.00000000
|
|
32 0.00000000 0.00000000 -0.39177658 0.17902856 3.00769342
|
|
33 0.00000000 -0.12492579 0.00000000 0.00000000 0.00000000
|
|
34 -0.12492584 -0.00000000 0.00000000 0.00000000 0.00000000
|
|
35 0.00000000 0.00000000 -7.15914352 -1.08404942 6.06262332
|
|
36 0.00000001 -0.47951234 0.00000000 0.00000000 0.00000000
|
|
37 -0.47951235 -0.00000001 0.00000000 0.00000000 0.00000000
|
|
38 0.00000000 0.00000000 -5.93500752 -0.01634142 -0.23704646
|
|
39 0.00000000 0.00000000 -1.77460656 -0.45885528 -0.83852698
|
|
40 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
41 0.00000002 -1.29120731 0.00000000 0.00000000 0.00000000
|
|
42 0.00000000 0.00000000 -1.77460656 -0.45885528 -0.83852698
|
|
43 -1.29120728 -0.00000002 0.00000000 0.00000000 0.00000000
|
|
44 0.00000000 0.00000000 -0.64039276 1.24601189 -3.60407121
|
|
45 0.00000000 0.00000000 -3.25319525 -0.17954518 -1.00638055
|
|
46 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
47 -0.00000000 0.31704975 0.00000000 0.00000000 0.00000000
|
|
48 0.00000000 0.00000000 -3.25319530 -0.17954518 -1.00638056
|
|
49 0.31704976 0.00000000 0.00000000 0.00000000 0.00000000
|
|
50 0.00000000 0.00000000 -1.35430946 0.11708195 -1.84968989
|
|
|
|
---------------------------------------
|
|
Kohn-Sham orbital energies
|
|
---------------------------------------
|
|
1
|
|
1 -0.47645506
|
|
2 -0.03875890
|
|
3 -0.01581742
|
|
4 0.04946159
|
|
5 0.06458569
|
|
6 0.06458604
|
|
7 0.15581624
|
|
8 0.19138778
|
|
9 0.19138793
|
|
10 0.21467584
|
|
11 0.26655477
|
|
12 0.37984126
|
|
13 0.58243043
|
|
14 0.58243044
|
|
15 0.62782024
|
|
16 0.64836480
|
|
17 0.64836497
|
|
18 0.69667982
|
|
19 0.69668008
|
|
20 0.77384960
|
|
21 0.83891834
|
|
22 0.86407439
|
|
23 0.86407442
|
|
24 0.87399052
|
|
25 0.87399088
|
|
26 1.03406903
|
|
27 1.51568271
|
|
28 1.64296000
|
|
29 1.64296018
|
|
30 2.03663005
|
|
31 2.52259636
|
|
32 2.68558772
|
|
33 3.12748916
|
|
34 3.12748922
|
|
35 3.16514714
|
|
36 3.16514832
|
|
37 3.79764669
|
|
38 3.96513229
|
|
39 3.96513438
|
|
40 3.97324147
|
|
41 3.97324152
|
|
42 4.06364064
|
|
43 4.06364078
|
|
44 4.70180369
|
|
45 5.08513402
|
|
46 5.27416886
|
|
47 5.27416889
|
|
48 5.28935363
|
|
49 5.51587210
|
|
50 9.42222632
|
|
|
|
-------------------------------------------------
|
|
ENSEMBLE ENERGIES
|
|
-------------------------------------------------
|
|
Ensemble energy: -1.0119986580 au
|
|
GIC Ensemble energy: -0.9222247592 au
|
|
-------------------------------------------------
|
|
|
|
-------------------------------------------------
|
|
INDIVIDUAL KINETIC ENERGIES
|
|
-------------------------------------------------
|
|
Kinetic energy state 1: 1.2088783997 au
|
|
Kinetic energy state 2: 0.4193931069 au
|
|
-------------------------------------------------
|
|
|
|
-------------------------------------------------
|
|
INDIVIDUAL POTENTIAL ENERGIES
|
|
-------------------------------------------------
|
|
Potential energy state 1: -3.7348107184 au
|
|
Potential energy state 2: -1.3162931945 au
|
|
-------------------------------------------------
|
|
|
|
-------------------------------------------------
|
|
INDIVIDUAL HARTREE ENERGIES
|
|
-------------------------------------------------
|
|
Hartree energy state 1: 1.3621111072 au
|
|
Hartree energy state 2: 0.4394334553 au
|
|
-------------------------------------------------
|
|
|
|
-------------------------------------------------
|
|
INDIVIDUAL EXCHANGE ENERGIES
|
|
-------------------------------------------------
|
|
Exchange energy state 1: -0.6129762751 au
|
|
Exchange energy state 2: -0.0812552228 au
|
|
-------------------------------------------------
|
|
|
|
-------------------------------------------------
|
|
INDIVIDUAL CORRELATION ENERGIES
|
|
-------------------------------------------------
|
|
Correlation energy state 1: -0.0836564157 au
|
|
Correlation energy state 2: -0.0420553115 au
|
|
-------------------------------------------------
|
|
|
|
-------------------------------------------------
|
|
ENSEMBLE DERIVATIVE CONTRIBUTIONS
|
|
-------------------------------------------------
|
|
|
|
x ensemble derivative state 1: 0.0273240394 au
|
|
c ensemble derivative state 1: -0.0013584575 au
|
|
xc ensemble derivative state 1: 0.0259655820 au
|
|
|
|
x ensemble derivative state 2: -0.1288133287 au
|
|
c ensemble derivative state 2: 0.0064041567 au
|
|
xc ensemble derivative state 2: -0.1224091721 au
|
|
-------------------------------------------------
|
|
|
|
-------------------------------------------------
|
|
INDIVIDUAL AND EXCITATION ENERGIES
|
|
-------------------------------------------------
|
|
Individual energy state 1: -1.1202026060 au
|
|
Individual energy state 2: 0.0110993756 au
|
|
-------------------------------------------------
|
|
Excitation energy 1 -> 2: 1.1313019816 au
|
|
|
|
x energy contribution : 0.5317210523 au
|
|
c energy contribution : 0.0416011042 au
|
|
xc energy contribution : 0.5733221565 au
|
|
|
|
x ensemble derivative : -0.1561373681 au
|
|
c ensemble derivative : 0.0077626141 au
|
|
xc ensemble derivative : -0.1483747540 au
|
|
-------------------------------------------------
|
|
Excitation energy 1 -> 2: 30.7842949265 eV
|
|
|
|
x energy contribution : 14.4688668089 eV
|
|
c energy contribution : 1.1320237045 eV
|
|
xc energy contribution : 15.6008905134 eV
|
|
|
|
x ensemble derivative : -4.2487141966 eV
|
|
c ensemble derivative : 0.2112314896 eV
|
|
xc ensemble derivative : -4.0374827070 eV
|
|
-------------------------------------------------
|
|
|
|
Total CPU time for GOC-RKS = 109.050 seconds
|
|
|