940 lines
60 KiB
Plaintext
940 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 0.72500000
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2 0.27500000
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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 0.016395 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 0.899372 seconds
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Scaling integrals by 1.0000000000000000
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Total CPU time for reading integrals = 0.415 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 | 15.1130893232 | -0.7617726395 | -0.0812062913 | 0.097247 | 2.000014 |
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| 2 | -0.9206449131 | -0.4573258840 | -0.0646413383 | 0.044032 | 2.000000 |
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| 3 | -0.9295697110 | -0.4892315949 | -0.0671778133 | 0.014643 | 2.000000 |
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| 4 | -0.9306883406 | -0.5033434588 | -0.0683701013 | 0.000486 | 2.000000 |
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| 5 | -0.9306904503 | -0.5036786970 | -0.0684070320 | 0.000029 | 2.000000 |
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| 6 | -0.9306904560 | -0.5036897716 | -0.0684082774 | 0.000000 | 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: -2.1074912581 au
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Kinetic energy: 1.0601926941 au
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Potential energy: -3.1676839521 au
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-------------------------------------------------
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Two-electron energy: 0.4625150877 au
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Coulomb energy: 1.0346131368 au
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Exchange energy: -0.5036897716 au
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Correlation energy: -0.0684082774 au
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-------------------------------------------------
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Electronic energy: -1.6449761703 au
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Nuclear repulsion: 0.7142857143 au
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Kohn-Sham energy: -0.9306904560 au
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-------------------------------------------------
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KS HOMO energy: -14.220688 eV
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KS LUMO energy: -1.484817 eV
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KS HOMO-LUMO gap: 12.735871 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 -0.88487941 -0.35553167 0.17773554 0.26726502 0.00000000
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2 -0.28902518 -0.17382081 0.03988821 -0.45358012 0.00000000
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3 -0.09606712 1.60030790 0.31005048 -3.15886318 0.00000000
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4 -0.00010830 -2.12203213 -0.61965091 -5.36631183 0.00000000
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5 0.00000000 0.00000000 0.00000000 0.00000000 -0.00110090
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6 0.00000000 0.00000000 0.00000000 0.00000000 0.01947243
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7 -0.01432364 0.01127968 0.00597024 -0.01077625 0.00000000
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8 0.00000000 0.00000000 0.00000000 0.00000000 -0.00178715
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9 0.00000000 0.00000000 0.00000000 0.00000000 0.03161067
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10 -0.02096708 0.07144303 0.01827701 -0.23437414 0.00000000
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11 0.00000000 0.00000000 0.00000000 0.00000000 -0.02769583
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12 0.00000000 0.00000000 0.00000000 0.00000000 0.48987610
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13 -0.00275683 0.61429500 0.16195939 -1.31708181 0.00000000
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14 -0.00035977 -0.00023352 -0.00765352 -0.00709648 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 -0.00017146
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17 -0.00035977 -0.00023352 -0.00765352 -0.00709648 0.00000000
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18 0.00000000 0.00000000 0.00000000 0.00000000 0.00303276
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19 -0.00265243 0.00416473 -0.00716963 -0.01889464 0.00000000
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20 -0.00205449 -0.01477238 -0.06490053 -0.09298142 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 0.00047251
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23 -0.00205451 -0.01477239 -0.06490054 -0.09298140 0.00000000
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24 0.00000000 0.00000000 0.00000000 0.00000000 -0.00835771
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25 -0.00625100 0.00503272 -0.04169602 -0.20148735 0.00000000
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26 -0.88487941 0.35553167 0.17773554 -0.26726502 0.00000000
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27 -0.28902518 0.17382081 0.03988821 0.45358012 0.00000000
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28 -0.09606712 -1.60030790 0.31005048 3.15886318 0.00000000
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29 -0.00010830 2.12203213 -0.61965091 5.36631183 0.00000000
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30 0.00000000 0.00000000 0.00000000 0.00000000 -0.00110090
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31 0.00000000 0.00000000 0.00000000 0.00000000 0.01947243
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32 0.01432364 0.01127968 -0.00597024 -0.01077625 0.00000000
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33 0.00000000 0.00000000 0.00000000 0.00000000 -0.00178715
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34 0.00000000 0.00000000 0.00000000 0.00000000 0.03161067
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35 0.02096708 0.07144303 -0.01827701 -0.23437414 0.00000000
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36 0.00000000 0.00000000 0.00000000 0.00000000 -0.02769583
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37 0.00000000 0.00000000 0.00000000 0.00000000 0.48987610
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38 0.00275683 0.61429500 -0.16195939 -1.31708181 0.00000000
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39 -0.00035977 0.00023352 -0.00765352 0.00709648 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 0.00017146
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42 -0.00035977 0.00023352 -0.00765352 0.00709648 0.00000000
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43 0.00000000 0.00000000 0.00000000 0.00000000 -0.00303276
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44 -0.00265243 -0.00416473 -0.00716963 0.01889464 0.00000000
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45 -0.00205449 0.01477238 -0.06490053 0.09298142 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 -0.00047251
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48 -0.00205451 0.01477239 -0.06490054 0.09298140 0.00000000
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49 0.00000000 0.00000000 0.00000000 0.00000000 0.00835771
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50 -0.00625100 -0.00503272 -0.04169602 0.20148735 0.00000000
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6 7 8 9 10
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1 0.00000000 0.50724580 0.00000000 0.00000000 0.59884864
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2 0.00000000 0.22900007 0.00000000 0.00000000 0.96809206
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3 0.00000000 -1.99080536 0.00000000 0.00000000 -1.61486568
|
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4 0.00000000 0.71092399 0.00000000 0.00000000 0.22382650
|
||
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5 -0.01947243 0.00000000 -0.01197197 -0.00069082 0.00000000
|
||
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6 -0.00110090 0.00000000 -0.00069082 0.01197197 0.00000000
|
||
|
7 0.00000000 -0.00238663 0.00000000 0.00000000 0.00624767
|
||
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8 -0.03161067 0.00000000 0.32770622 0.01890974 0.00000000
|
||
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9 -0.00178715 0.00000000 0.01890974 -0.32770623 0.00000000
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||
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10 0.00000000 0.16802436 0.00000000 0.00000000 -0.07012721
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||
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11 -0.48987610 0.00000000 2.93125398 0.16914311 0.00000000
|
||
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12 -0.02769583 0.00000000 0.16914311 -2.93125394 0.00000000
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||
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13 0.00000000 1.37964522 0.00000000 0.00000000 -1.99192076
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||
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14 0.00000000 0.03050601 0.00000000 0.00000000 0.04450190
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||
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15 0.00000000 0.00000000 0.00000000 0.00000000 -0.00000000
|
||
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16 -0.00303276 0.00000000 -0.00046575 -0.00002687 0.00000000
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17 0.00000000 0.03050601 0.00000000 0.00000000 0.04450191
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||
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18 -0.00017146 0.00000000 -0.00002688 0.00046574 0.00000000
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||
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19 0.00000000 0.03732610 0.00000000 0.00000000 0.05952361
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||
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20 0.00000000 0.22625902 0.00000000 0.00000000 0.52290597
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21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000001
|
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22 0.00835776 0.00000000 0.33392073 0.01926834 0.00000000
|
||
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23 0.00000000 0.22625901 0.00000000 0.00000000 0.52290590
|
||
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24 0.00047252 0.00000000 0.01926834 -0.33392072 0.00000000
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25 0.00000000 0.54968214 0.00000000 0.00000000 0.21754256
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26 0.00000000 0.50724580 0.00000000 0.00000000 0.59884864
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27 0.00000000 0.22900007 0.00000000 0.00000000 0.96809206
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||
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28 0.00000000 -1.99080536 0.00000000 0.00000000 -1.61486568
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29 0.00000000 0.71092399 0.00000000 0.00000000 0.22382650
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||
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30 -0.01947243 0.00000000 0.01197197 0.00069082 0.00000000
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31 -0.00110090 0.00000000 0.00069082 -0.01197197 0.00000000
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32 0.00000000 0.00238663 0.00000000 0.00000000 -0.00624767
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33 -0.03161067 0.00000000 -0.32770622 -0.01890974 0.00000000
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34 -0.00178715 0.00000000 -0.01890974 0.32770623 0.00000000
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35 0.00000000 -0.16802436 0.00000000 0.00000000 0.07012721
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36 -0.48987610 0.00000000 -2.93125398 -0.16914311 0.00000000
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37 -0.02769583 0.00000000 -0.16914311 2.93125394 0.00000000
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38 0.00000000 -1.37964522 0.00000000 0.00000000 1.99192076
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39 0.00000000 0.03050601 0.00000000 0.00000000 0.04450190
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40 0.00000000 0.00000000 0.00000000 0.00000000 -0.00000000
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41 0.00303276 0.00000000 -0.00046575 -0.00002687 0.00000000
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42 0.00000000 0.03050601 0.00000000 0.00000000 0.04450191
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43 0.00017146 0.00000000 -0.00002688 0.00046574 0.00000000
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44 0.00000000 0.03732610 0.00000000 0.00000000 0.05952361
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45 0.00000000 0.22625902 0.00000000 0.00000000 0.52290597
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46 0.00000000 0.00000000 0.00000000 0.00000000 0.00000001
|
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47 -0.00835776 0.00000000 0.33392073 0.01926834 0.00000000
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48 0.00000000 0.22625901 0.00000000 0.00000000 0.52290590
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49 -0.00047252 0.00000000 0.01926834 -0.33392072 0.00000000
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||
|
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||
|
42 0.54756583 0.67303950 0.00000000 0.00000000 0.59153776
|
||
|
43 0.00000000 0.00000000 -0.33137504 0.01859671 0.00000000
|
||
|
44 0.89381541 -0.25192145 0.00000000 0.00000000 0.00000002
|
||
|
45 1.57326777 4.16375064 0.00000000 0.00000000 0.21560099
|
||
|
46 -0.00000000 -0.00000000 0.00000000 0.00000000 -0.00013417
|
||
|
47 0.00000000 0.00000000 -0.00908311 -0.16185200 0.00000000
|
||
|
48 1.57326778 4.16375067 0.00000000 0.00000000 -0.21560092
|
||
|
49 0.00000000 0.00000000 0.16185200 -0.00908311 0.00000000
|
||
|
50 0.80233220 1.37934536 0.00000000 0.00000000 0.00000001
|
||
|
36 37 38 39 40
|
||
|
1 0.00000001 0.00865609 0.00000002 0.00000000 0.00000000
|
||
|
2 -0.00000000 -1.85502987 -0.00000012 -0.00000001 0.00000000
|
||
|
3 -0.00000001 -0.61771613 -0.00000025 -0.00000003 0.00000000
|
||
|
4 0.00000000 0.08450186 -0.00000000 0.00000000 0.00000000
|
||
|
5 0.00000000 0.00000000 0.00000000 0.00000000 -0.03878324
|
||
|
6 0.00000000 0.00000000 0.00000000 0.00000000 0.69143430
|
||
|
7 0.00000000 -1.00242375 -0.00000000 -0.00000000 0.00000000
|
||
|
8 0.00000000 0.00000000 0.00000000 0.00000000 0.02658733
|
||
|
9 0.00000000 0.00000000 0.00000000 0.00000000 -0.47400344
|
||
|
10 -0.00000000 2.16109853 -0.00000006 -0.00000001 0.00000000
|
||
|
11 0.00000000 0.00000000 0.00000000 0.00000000 -0.00635035
|
||
|
12 0.00000000 0.00000000 0.00000000 0.00000000 0.11321521
|
||
|
13 -0.00000000 0.72667051 -0.00000005 -0.00000001 0.00000000
|
||
|
14 -0.00031881 0.05653869 -0.82013000 -0.00027793 0.00000000
|
||
|
15 -0.68304896 -0.00000000 0.00032093 -0.94700455 0.00000000
|
||
|
16 0.00000000 0.00000000 0.00000000 0.00000000 0.03438379
|
||
|
17 0.00031881 0.05653870 0.82013000 0.00027793 0.00000000
|
||
|
18 0.00000000 0.00000000 0.00000000 0.00000000 -0.61300007
|
||
|
19 0.00000000 0.52436071 -0.00000000 -0.00000000 0.00000000
|
||
|
20 0.00011620 0.12717663 0.46121136 0.00015630 0.00000000
|
||
|
21 0.24895458 0.00000000 -0.00018048 0.53256102 0.00000000
|
||
|
22 0.00000000 0.00000000 0.00000000 0.00000000 -0.02078635
|
||
|
23 -0.00011619 0.12717663 -0.46121133 -0.00015630 0.00000000
|
||
|
24 0.00000000 0.00000000 0.00000000 0.00000000 0.37058262
|
||
|
25 0.00000000 1.56323309 0.00000000 0.00000000 0.00000000
|
||
|
26 0.00000001 0.00865609 -0.00000002 -0.00000000 0.00000000
|
||
|
27 -0.00000000 -1.85502987 0.00000012 0.00000001 0.00000000
|
||
|
28 -0.00000001 -0.61771613 0.00000025 0.00000003 0.00000000
|
||
|
29 0.00000000 0.08450186 0.00000000 0.00000000 0.00000000
|
||
|
30 0.00000000 0.00000000 0.00000000 0.00000000 -0.03878324
|
||
|
31 0.00000000 0.00000000 0.00000000 0.00000000 0.69143430
|
||
|
32 -0.00000000 1.00242375 -0.00000000 -0.00000000 0.00000000
|
||
|
33 0.00000000 0.00000000 0.00000000 0.00000000 0.02658733
|
||
|
34 0.00000000 0.00000000 0.00000000 0.00000000 -0.47400344
|
||
|
35 0.00000000 -2.16109853 -0.00000006 -0.00000001 0.00000000
|
||
|
36 0.00000000 0.00000000 0.00000000 0.00000000 -0.00635035
|
||
|
37 0.00000000 0.00000000 0.00000000 0.00000000 0.11321521
|
||
|
38 0.00000000 -0.72667051 -0.00000005 -0.00000001 0.00000000
|
||
|
39 -0.00031881 0.05653869 0.82013000 0.00027793 0.00000000
|
||
|
40 -0.68304896 -0.00000000 -0.00032093 0.94700455 0.00000000
|
||
|
41 0.00000000 0.00000000 0.00000000 0.00000000 -0.03438379
|
||
|
42 0.00031881 0.05653870 -0.82013000 -0.00027793 0.00000000
|
||
|
43 0.00000000 0.00000000 0.00000000 0.00000000 0.61300007
|
||
|
44 0.00000000 0.52436071 0.00000000 0.00000000 0.00000000
|
||
|
45 0.00011620 0.12717663 -0.46121136 -0.00015630 0.00000000
|
||
|
46 0.24895458 0.00000000 0.00018048 -0.53256102 0.00000000
|
||
|
47 0.00000000 0.00000000 0.00000000 0.00000000 0.02078635
|
||
|
48 -0.00011619 0.12717663 0.46121133 0.00015630 0.00000000
|
||
|
49 0.00000000 0.00000000 0.00000000 0.00000000 -0.37058262
|
||
|
50 0.00000000 1.56323309 -0.00000000 0.00000000 0.00000000
|
||
|
41 42 43 44 45
|
||
|
1 0.00000000 0.00000000 0.00000000 -3.98457900 -4.80928492
|
||
|
2 0.00000000 0.00000000 0.00000000 -20.02596204 3.96384853
|
||
|
3 0.00000000 0.00000000 0.00000000 -10.57219827 1.99215599
|
||
|
4 0.00000000 0.00000000 0.00000000 -0.74258441 -0.16267268
|
||
|
5 0.69143430 -0.03360795 0.59951503 0.00000000 0.00000000
|
||
|
6 0.03878324 0.59951503 0.03360795 0.00000000 0.00000000
|
||
|
7 0.00000000 0.00000000 0.00000000 0.26780394 -0.09952999
|
||
|
8 -0.47400344 0.18288276 -3.26235192 0.00000000 0.00000000
|
||
|
9 -0.02658733 -3.26235190 -0.18288276 0.00000000 0.00000000
|
||
|
10 0.00000000 0.00000000 0.00000000 -9.97745383 0.67672472
|
||
|
11 0.11321521 0.04174855 -0.74473099 0.00000000 0.00000000
|
||
|
12 0.00635035 -0.74473099 -0.04174855 0.00000000 0.00000000
|
||
|
13 0.00000000 0.00000000 0.00000000 -2.86638957 0.38113782
|
||
|
14 0.00000000 0.00000000 0.00000000 0.00896229 -1.77456020
|
||
|
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
|
16 -0.61300007 0.05677512 -1.01278229 0.00000000 0.00000000
|
||
|
17 0.00000000 0.00000000 0.00000000 0.00896229 -1.77456020
|
||
|
18 -0.03438379 -1.01278230 -0.05677512 0.00000000 0.00000000
|
||
|
19 0.00000000 0.00000000 0.00000000 -1.64526744 -1.24674144
|
||
|
20 0.00000000 0.00000000 0.00000000 0.26232749 -1.39313700
|
||
|
21 0.00000000 0.00000000 0.00000000 -0.00000000 0.00000000
|
||
|
22 0.37058262 0.05702549 -1.01724854 0.00000000 0.00000000
|
||
|
23 0.00000000 0.00000000 0.00000000 0.26232749 -1.39313700
|
||
|
24 0.02078635 -1.01724854 -0.05702549 0.00000000 0.00000000
|
||
|
25 0.00000000 0.00000000 0.00000000 -1.76389262 -0.89082920
|
||
|
26 0.00000000 0.00000000 0.00000000 3.98457900 -4.80928492
|
||
|
27 0.00000000 0.00000000 0.00000000 20.02596204 3.96384853
|
||
|
28 0.00000000 0.00000000 0.00000000 10.57219827 1.99215599
|
||
|
29 0.00000000 0.00000000 0.00000000 0.74258441 -0.16267268
|
||
|
30 0.69143430 0.03360795 -0.59951503 0.00000000 0.00000000
|
||
|
31 0.03878324 -0.59951503 -0.03360795 0.00000000 0.00000000
|
||
|
32 0.00000000 0.00000000 0.00000000 0.26780394 0.09952999
|
||
|
33 -0.47400344 -0.18288276 3.26235192 0.00000000 0.00000000
|
||
|
34 -0.02658733 3.26235190 0.18288276 0.00000000 0.00000000
|
||
|
35 0.00000000 0.00000000 0.00000000 -9.97745383 -0.67672472
|
||
|
36 0.11321521 -0.04174855 0.74473099 0.00000000 0.00000000
|
||
|
37 0.00635035 0.74473099 0.04174855 0.00000000 0.00000000
|
||
|
38 0.00000000 0.00000000 0.00000000 -2.86638957 -0.38113782
|
||
|
39 0.00000000 0.00000000 0.00000000 -0.00896229 -1.77456020
|
||
|
40 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
|
41 0.61300007 0.05677512 -1.01278229 0.00000000 0.00000000
|
||
|
42 0.00000000 0.00000000 0.00000000 -0.00896229 -1.77456020
|
||
|
43 0.03438379 -1.01278230 -0.05677512 0.00000000 0.00000000
|
||
|
44 0.00000000 0.00000000 0.00000000 1.64526744 -1.24674144
|
||
|
45 0.00000000 0.00000000 0.00000000 -0.26232749 -1.39313700
|
||
|
46 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
|
47 -0.37058262 0.05702549 -1.01724854 0.00000000 0.00000000
|
||
|
48 0.00000000 0.00000000 0.00000000 -0.26232749 -1.39313700
|
||
|
49 -0.02078635 -1.01724854 -0.05702549 0.00000000 0.00000000
|
||
|
50 0.00000000 0.00000000 0.00000000 1.76389262 -0.89082920
|
||
|
46 47 48 49 50
|
||
|
1 0.00000000 0.00000000 2.61227807 -5.88825115 14.48938217
|
||
|
2 0.00000000 0.00000000 -18.93181344 0.20868950 9.68314069
|
||
|
3 0.00000000 0.00000000 -31.16816518 0.30629567 -4.33936577
|
||
|
4 0.00000000 0.00000000 0.35960397 -0.03665000 0.65071971
|
||
|
5 0.05370710 -1.12156127 0.00000000 0.00000000 0.00000000
|
||
|
6 -1.12156128 -0.05370710 0.00000000 0.00000000 0.00000000
|
||
|
7 0.00000000 0.00000000 -0.40155383 -0.18544945 3.00641733
|
||
|
8 -0.00542052 0.11319631 0.00000000 0.00000000 0.00000000
|
||
|
9 0.11319632 0.00542052 0.00000000 0.00000000 0.00000000
|
||
|
10 0.00000000 0.00000000 -7.23200820 1.10021498 6.06494467
|
||
|
11 -0.02291768 0.47858808 0.00000000 0.00000000 0.00000000
|
||
|
12 0.47858808 0.02291768 0.00000000 0.00000000 0.00000000
|
||
|
13 0.00000000 0.00000000 -5.97866252 0.02222052 -0.24587347
|
||
|
14 0.00000000 0.00000000 1.77591587 -0.47883194 0.84261129
|
||
|
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
|
16 0.06203595 -1.29549195 0.00000000 0.00000000 0.00000000
|
||
|
17 0.00000000 0.00000000 1.77591587 -0.47883194 0.84261129
|
||
|
18 -1.29549194 -0.06203595 0.00000000 0.00000000 0.00000000
|
||
|
19 0.00000000 0.00000000 0.62736174 1.23488894 3.60901927
|
||
|
20 0.00000000 0.00000000 3.26942083 -0.19435434 1.01342412
|
||
|
21 0.00000000 0.00000000 -0.00000000 0.00000000 0.00000000
|
||
|
22 -0.01505158 0.31432094 0.00000000 0.00000000 0.00000000
|
||
|
23 0.00000000 0.00000000 3.26942084 -0.19435434 1.01342412
|
||
|
24 0.31432094 0.01505158 0.00000000 0.00000000 0.00000000
|
||
|
25 0.00000000 0.00000000 1.35315845 0.11233120 1.85603302
|
||
|
26 0.00000000 0.00000000 -2.61227807 -5.88825115 -14.48938217
|
||
|
27 0.00000000 0.00000000 18.93181344 0.20868950 -9.68314069
|
||
|
28 0.00000000 0.00000000 31.16816518 0.30629567 4.33936577
|
||
|
29 0.00000000 0.00000000 -0.35960397 -0.03665000 -0.65071971
|
||
|
30 -0.05370710 1.12156127 0.00000000 0.00000000 0.00000000
|
||
|
31 1.12156128 0.05370710 0.00000000 0.00000000 0.00000000
|
||
|
32 0.00000000 0.00000000 -0.40155383 0.18544945 3.00641733
|
||
|
33 0.00542052 -0.11319631 0.00000000 0.00000000 0.00000000
|
||
|
34 -0.11319632 -0.00542052 0.00000000 0.00000000 0.00000000
|
||
|
35 0.00000000 0.00000000 -7.23200820 -1.10021498 6.06494467
|
||
|
36 0.02291768 -0.47858808 0.00000000 0.00000000 0.00000000
|
||
|
37 -0.47858808 -0.02291768 0.00000000 0.00000000 0.00000000
|
||
|
38 0.00000000 0.00000000 -5.97866252 -0.02222052 -0.24587347
|
||
|
39 0.00000000 0.00000000 -1.77591587 -0.47883194 -0.84261129
|
||
|
40 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
|
41 0.06203595 -1.29549195 0.00000000 0.00000000 0.00000000
|
||
|
42 0.00000000 0.00000000 -1.77591587 -0.47883194 -0.84261129
|
||
|
43 -1.29549194 -0.06203595 0.00000000 0.00000000 0.00000000
|
||
|
44 0.00000000 0.00000000 -0.62736174 1.23488894 -3.60901927
|
||
|
45 0.00000000 0.00000000 -3.26942083 -0.19435434 -1.01342412
|
||
|
46 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
|
47 -0.01505158 0.31432094 0.00000000 0.00000000 0.00000000
|
||
|
48 0.00000000 0.00000000 -3.26942084 -0.19435434 -1.01342412
|
||
|
49 0.31432094 0.01505158 0.00000000 0.00000000 0.00000000
|
||
|
50 0.00000000 0.00000000 -1.35315845 0.11233120 -1.85603302
|
||
|
|
||
|
---------------------------------------
|
||
|
Kohn-Sham orbital energies
|
||
|
---------------------------------------
|
||
|
1
|
||
|
1 -0.52260066
|
||
|
2 -0.05456603
|
||
|
3 -0.02280710
|
||
|
4 0.03926564
|
||
|
5 0.04996017
|
||
|
6 0.04996020
|
||
|
7 0.14386998
|
||
|
8 0.18006682
|
||
|
9 0.18006683
|
||
|
10 0.20513086
|
||
|
11 0.25312261
|
||
|
12 0.36613246
|
||
|
13 0.56594657
|
||
|
14 0.56594673
|
||
|
15 0.60848096
|
||
|
16 0.62039578
|
||
|
17 0.62039581
|
||
|
18 0.67932812
|
||
|
19 0.67932813
|
||
|
20 0.75572890
|
||
|
21 0.81788186
|
||
|
22 0.84732729
|
||
|
23 0.84732757
|
||
|
24 0.85731698
|
||
|
25 0.85731701
|
||
|
26 1.01493711
|
||
|
27 1.48780375
|
||
|
28 1.61675477
|
||
|
29 1.61675477
|
||
|
30 2.01226337
|
||
|
31 2.49066832
|
||
|
32 2.65306114
|
||
|
33 3.07795958
|
||
|
34 3.07795960
|
||
|
35 3.12487601
|
||
|
36 3.12487725
|
||
|
37 3.75459407
|
||
|
38 3.92767428
|
||
|
39 3.92767638
|
||
|
40 3.93492923
|
||
|
41 3.93492924
|
||
|
42 4.02856476
|
||
|
43 4.02856478
|
||
|
44 4.66464571
|
||
|
45 5.04913906
|
||
|
46 5.22916802
|
||
|
47 5.22916803
|
||
|
48 5.24950052
|
||
|
49 5.47051250
|
||
|
50 9.37734351
|
||
|
|
||
|
-------------------------------------------------
|
||
|
ENSEMBLE ENERGIES
|
||
|
-------------------------------------------------
|
||
|
Ensemble energy: -0.9306904560 au
|
||
|
GIC Ensemble energy: -0.8174603431 au
|
||
|
-------------------------------------------------
|
||
|
|
||
|
-------------------------------------------------
|
||
|
INDIVIDUAL KINETIC ENERGIES
|
||
|
-------------------------------------------------
|
||
|
Kinetic energy state 1: 1.2601524755 au
|
||
|
Kinetic energy state 2: 0.5330259976 au
|
||
|
-------------------------------------------------
|
||
|
|
||
|
-------------------------------------------------
|
||
|
INDIVIDUAL POTENTIAL ENERGIES
|
||
|
-------------------------------------------------
|
||
|
Potential energy state 1: -3.7976982975 au
|
||
|
Potential energy state 2: -1.5067370418 au
|
||
|
-------------------------------------------------
|
||
|
|
||
|
-------------------------------------------------
|
||
|
INDIVIDUAL HARTREE ENERGIES
|
||
|
-------------------------------------------------
|
||
|
Hartree energy state 1: 1.3928434439 au
|
||
|
Hartree energy state 2: 0.5023312072 au
|
||
|
-------------------------------------------------
|
||
|
|
||
|
-------------------------------------------------
|
||
|
INDIVIDUAL EXCHANGE ENERGIES
|
||
|
-------------------------------------------------
|
||
|
Exchange energy state 1: -0.6376221426 au
|
||
|
Exchange energy state 2: -0.1505953455 au
|
||
|
-------------------------------------------------
|
||
|
|
||
|
-------------------------------------------------
|
||
|
INDIVIDUAL CORRELATION ENERGIES
|
||
|
-------------------------------------------------
|
||
|
Correlation energy state 1: -0.0771603694 au
|
||
|
Correlation energy state 2: -0.0457321343 au
|
||
|
-------------------------------------------------
|
||
|
|
||
|
-------------------------------------------------
|
||
|
ENSEMBLE DERIVATIVE CONTRIBUTIONS
|
||
|
-------------------------------------------------
|
||
|
|
||
|
x ensemble derivative state 1: 0.0403842216 au
|
||
|
c ensemble derivative state 1: -0.0020170296 au
|
||
|
xc ensemble derivative state 1: 0.0383671920 au
|
||
|
|
||
|
x ensemble derivative state 2: -0.1064674934 au
|
||
|
c ensemble derivative state 2: 0.0053176235 au
|
||
|
xc ensemble derivative state 2: -0.1011498699 au
|
||
|
-------------------------------------------------
|
||
|
|
||
|
-------------------------------------------------
|
||
|
INDIVIDUAL AND EXCITATION ENERGIES
|
||
|
-------------------------------------------------
|
||
|
Individual energy state 1: -1.1068319837 au
|
||
|
Individual energy state 2: -0.0545714723 au
|
||
|
-------------------------------------------------
|
||
|
Excitation energy 1 -> 2: 1.0522605115 au
|
||
|
|
||
|
x energy contribution : 0.4870267971 au
|
||
|
c energy contribution : 0.0314282352 au
|
||
|
xc energy contribution : 0.5184550323 au
|
||
|
|
||
|
x ensemble derivative : -0.1468517150 au
|
||
|
c ensemble derivative : 0.0073346531 au
|
||
|
xc ensemble derivative : -0.1395170619 au
|
||
|
-------------------------------------------------
|
||
|
Excitation energy 1 -> 2: 28.6334669711 eV
|
||
|
|
||
|
x energy contribution : 13.2526741784 eV
|
||
|
c energy contribution : 0.8552058391 eV
|
||
|
xc energy contribution : 14.1078800175 eV
|
||
|
|
||
|
x ensemble derivative : -3.9960387046 eV
|
||
|
c ensemble derivative : 0.1995860779 eV
|
||
|
xc ensemble derivative : -3.7964526267 eV
|
||
|
-------------------------------------------------
|
||
|
|
||
|
Total CPU time for GOC-RKS = 103.759 seconds
|
||
|
|