422 lines
21 KiB
Plaintext
422 lines
21 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 5
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------------------
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s-type shell with K = 3
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Exponents Contraction
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13.0100000000 0.0196850000
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1.9620000000 0.1379770000
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0.4446000000 0.4781480000
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s-type shell with K = 1
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Exponents Contraction
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0.1220000000 1.0000000000
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s-type shell with K = 1
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Exponents Contraction
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0.0297400000 1.0000000000
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p-type shell with K = 1
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Exponents Contraction
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0.7270000000 1.0000000000
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p-type shell with K = 1
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Exponents Contraction
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0.1410000000 1.0000000000
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------------------
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Atom n. 2
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number of shells 5
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------------------
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s-type shell with K = 3
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Exponents Contraction
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13.0100000000 0.0196850000
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1.9620000000 0.1379770000
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0.4446000000 0.4781480000
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s-type shell with K = 1
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Exponents Contraction
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0.1220000000 1.0000000000
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s-type shell with K = 1
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Exponents Contraction
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0.0297400000 1.0000000000
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p-type shell with K = 1
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Exponents Contraction
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0.7270000000 1.0000000000
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p-type shell with K = 1
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Exponents Contraction
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0.1410000000 1.0000000000
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------------------
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Number of shells 10
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------------------
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------------------
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Number of basis functions 18
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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 0.60000000
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2 0.40000000
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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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1-3 S 0.0000 0.0000 0.0000 1.30100000e+01 1.96850000e-02
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1.96200000e+00 1.37977000e-01
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4.44600000e-01 4.78148000e-01
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1.22000000e-01 1.00000000e+00
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2.97400000e-02 1.00000000e+00
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-----------------------------------------------------------------------
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4-9 P 0.0000 0.0000 0.0000 7.27000000e-01 1.00000000e+00
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1.41000000e-01 1.00000000e+00
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-----------------------------------------------------------------------
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10-12 S 0.0000 0.0000 1.4000 1.30100000e+01 1.96850000e-02
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1.96200000e+00 1.37977000e-01
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4.44600000e-01 4.78148000e-01
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1.22000000e-01 1.00000000e+00
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2.97400000e-02 1.00000000e+00
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-----------------------------------------------------------------------
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13-18 P 0.0000 0.0000 1.4000 7.27000000e-01 1.00000000e+00
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1.41000000e-01 1.00000000e+00
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-----------------------------------------------------------------------
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55 significant shell pairs computed in 0.001328 seconds
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1
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2
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3
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6
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9
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10
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11
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12
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15
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Computed ERIs in 0.024818 seconds
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Scaling integrals by 1.0000000000000000
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Total CPU time for reading integrals = 0.010 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 = 74
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Number of angular points = 194
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Total number of points = 14356
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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: RS51 *
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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: RVWN5 *
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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 | 3.2542529578 | -0.5880379966 | -0.0907565811 | 0.084939 | 2.000006 |
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| 2 | -0.7736571661 | -0.3821508984 | -0.0764795807 | 0.048558 | 2.000000 |
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| 3 | -0.7831973287 | -0.4276912315 | -0.0812534710 | 0.001890 | 2.000001 |
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| 4 | -0.7834031580 | -0.4200732800 | -0.0803064017 | 0.001531 | 2.000001 |
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| 5 | -0.7834223622 | -0.4219128754 | -0.0805086115 | 0.000075 | 2.000001 |
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| 6 | -0.7834224326 | -0.4220184372 | -0.0805199120 | 0.000004 | 2.000001 |
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------------------------------------------------------------------------------------------
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-------------------------------------------------
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Summary
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-------------------------------------------------
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One-electron energy: -1.9299342879 au
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Kinetic energy: 0.9948805029 au
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Potential energy: -2.9248147908 au
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-------------------------------------------------
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Two-electron energy: 0.4322261410 au
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Coulomb energy: 0.9347644902 au
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Exchange energy: -0.4220184372 au
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Correlation energy: -0.0805199120 au
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-------------------------------------------------
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Electronic energy: -1.4977081469 au
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Nuclear repulsion: 0.7142857143 au
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Kohn-Sham energy: -0.7834224326 au
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-------------------------------------------------
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KS HOMO energy: -15.059276 eV
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KS LUMO energy: -1.768669 eV
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KS HOMO-LUMO gap: 13.290606 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 -0.76580983 -0.42099692 0.23639080 0.40914792 0.00000000
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2 -0.12279101 -0.72869788 0.16026618 5.04442136 0.00000000
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3 -0.00476694 -2.05391279 -0.60496404 -4.77820490 0.00000000
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4 0.00000000 0.00000000 0.00000000 0.00000000 -0.03071328
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5 0.00000000 0.00000000 0.00000000 0.00000000 0.02401023
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6 -0.02931153 0.03616298 0.01715627 -0.04812383 0.00000000
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7 0.00000000 0.00000000 0.00000000 0.00000000 -0.39282133
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8 0.00000000 0.00000000 0.00000000 0.00000000 0.30708963
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9 0.00937076 0.07543549 0.05134137 0.88214554 0.00000000
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10 -0.76581283 0.42099379 0.23639534 -0.40914632 0.00000000
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11 -0.12278788 0.72869858 0.16028284 -5.04442252 0.00000000
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12 -0.00476704 2.05391563 -0.60495608 4.77820498 0.00000000
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13 0.00000000 0.00000000 0.00000000 0.00000000 -0.03071356
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14 0.00000000 0.00000000 0.00000000 0.00000000 0.02401045
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15 0.02931128 0.03616351 -0.01715577 -0.04812427 0.00000000
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16 0.00000000 0.00000000 0.00000000 0.00000000 -0.39282609
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17 0.00000000 0.00000000 0.00000000 0.00000000 0.30709335
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18 -0.00937213 0.07543954 -0.05134378 0.88214328 0.00000000
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6 7 8 9 10
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1 0.00000000 0.38963356 0.00000000 0.00000000 0.61018591
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2 0.00000000 -0.92859180 0.00000000 0.00000000 -28.98399177
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3 0.00000000 0.49722535 0.00000000 0.00000000 3.14053267
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4 -0.02401023 0.00000000 -0.00665482 0.00032092 0.00000000
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5 -0.03071328 0.00000000 0.00032092 0.00665482 0.00000000
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6 0.00000000 0.01887937 0.00000000 0.00000000 0.01023329
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7 -0.30708963 0.00000000 1.97096322 -0.09504670 0.00000000
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8 -0.39282133 0.00000000 -0.09504670 -1.97096322 0.00000000
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9 0.00000000 1.15807385 0.00000000 0.00000000 -7.21030855
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10 0.00000000 0.38963869 0.00000000 0.00000000 -0.61019046
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11 0.00000000 -0.92855537 0.00000000 0.00000000 28.98399412
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12 0.00000000 0.49722192 0.00000000 0.00000000 -3.14053355
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13 -0.02401045 0.00000000 0.00665487 -0.00032092 0.00000000
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14 -0.03071356 0.00000000 -0.00032092 -0.00665487 0.00000000
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15 0.00000000 -0.01887888 0.00000000 0.00000000 0.01023280
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16 -0.30709335 0.00000000 -1.97096159 0.09504662 0.00000000
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17 -0.39282609 0.00000000 0.09504662 1.97096159 0.00000000
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18 0.00000000 -1.15808268 0.00000000 0.00000000 -7.21031266
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11 12 13 14 15
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1 -1.30395765 1.59930103 0.00000000 0.00000000 0.71899479
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2 0.59906193 26.24474477 0.00000000 0.00000000 -0.42984107
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3 -0.20665572 -0.81197882 0.00000000 0.00000000 0.15183151
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4 0.00000000 0.00000000 -0.21254535 -0.63387342 0.00000000
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5 0.00000000 0.00000000 0.63387342 -0.21254535 0.00000000
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6 -0.01802195 -0.42360283 0.00000000 0.00000000 -0.76282807
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7 0.00000000 0.00000000 0.10479806 0.31253897 0.00000000
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8 0.00000000 0.00000000 -0.31253897 0.10479806 0.00000000
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9 1.04565917 7.39841849 0.00000000 0.00000000 0.48428993
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10 -1.30395648 -1.59929956 0.00000000 0.00000000 0.71898846
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11 0.59893185 -26.24474602 0.00000000 0.00000000 -0.42984150
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12 -0.20664251 0.81197922 0.00000000 0.00000000 0.15183102
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13 0.00000000 0.00000000 -0.21254605 -0.63387553 0.00000000
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14 0.00000000 0.00000000 0.63387553 -0.21254605 0.00000000
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15 0.01802167 -0.42360364 0.00000000 0.00000000 0.76282961
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16 0.00000000 0.00000000 0.10479865 0.31254075 0.00000000
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17 0.00000000 0.00000000 -0.31254075 0.10479865 0.00000000
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18 -1.04562588 7.39841815 0.00000000 0.00000000 -0.48428943
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16 17 18
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1 0.00000000 0.00000000 -4.39365399
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2 0.00000000 0.00000000 8.32537569
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3 0.00000000 0.00000000 -0.46100163
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4 -1.06795336 0.05353168 0.00000000
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5 0.05353168 1.06795336 0.00000000
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6 0.00000000 0.00000000 -2.16914253
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7 0.78699827 -0.03944867 0.00000000
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8 -0.03944867 -0.78699827 0.00000000
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9 0.00000000 0.00000000 2.26219612
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10 0.00000000 0.00000000 4.39365450
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11 0.00000000 0.00000000 -8.32537594
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12 0.00000000 0.00000000 0.46100171
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13 1.06795196 -0.05353161 0.00000000
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14 -0.05353161 -1.06795196 0.00000000
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15 0.00000000 0.00000000 -2.16914183
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16 -0.78699776 0.03944864 0.00000000
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17 0.03944864 0.78699776 0.00000000
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18 0.00000000 0.00000000 2.26219581
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---------------------------------------
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Kohn-Sham orbital energies
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---------------------------------------
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1
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1 -0.55341818
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2 -0.06499740
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3 -0.02313463
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4 0.04884840
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5 0.07278562
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6 0.07278562
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7 0.22670516
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8 0.27537710
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9 0.27537710
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10 0.35742376
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11 0.43554456
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12 0.86675105
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13 1.14957199
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14 1.14957199
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15 1.59569835
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16 1.77504601
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17 1.77504601
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18 3.14868665
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-------------------------------------------------
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ENSEMBLE ENERGIES
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-------------------------------------------------
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Ensemble energy: -0.7834224326 au
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GIC Ensemble energy: -0.6568317657 au
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-------------------------------------------------
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-------------------------------------------------
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INDIVIDUAL KINETIC ENERGIES
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-------------------------------------------------
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Kinetic energy state 1: 1.2475500434 au
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Kinetic energy state 2: 0.6158761921 au
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-------------------------------------------------
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-------------------------------------------------
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INDIVIDUAL POTENTIAL ENERGIES
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-------------------------------------------------
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Potential energy state 1: -3.7850018698 au
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Potential energy state 2: -1.6345341725 au
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-------------------------------------------------
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-------------------------------------------------
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INDIVIDUAL HARTREE ENERGIES
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-------------------------------------------------
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|
|
Hartree energy state 1: 1.4061152479 au
|
||
|
|
Hartree energy state 2: 0.5442150210 au
|
||
|
|
-------------------------------------------------
|
||
|
|
|
||
|
|
-------------------------------------------------
|
||
|
|
INDIVIDUAL EXCHANGE ENERGIES
|
||
|
|
-------------------------------------------------
|
||
|
|
Exchange energy state 1: -0.5776401310 au
|
||
|
|
Exchange energy state 2: -0.1885858965 au
|
||
|
|
-------------------------------------------------
|
||
|
|
|
||
|
|
-------------------------------------------------
|
||
|
|
INDIVIDUAL CORRELATION ENERGIES
|
||
|
|
-------------------------------------------------
|
||
|
|
Correlation energy state 1: -0.0950849516 au
|
||
|
|
Correlation energy state 2: -0.0586723525 au
|
||
|
|
-------------------------------------------------
|
||
|
|
|
||
|
|
-------------------------------------------------
|
||
|
|
ENSEMBLE DERIVATIVE CONTRIBUTIONS
|
||
|
|
-------------------------------------------------
|
||
|
|
|
||
|
|
x ensemble derivative state 1: 0.0000000000 au
|
||
|
|
c ensemble derivative state 1: 0.0000000000 au
|
||
|
|
xc ensemble derivative state 1: 0.0000000000 au
|
||
|
|
|
||
|
|
x ensemble derivative state 2: 0.0000000000 au
|
||
|
|
c ensemble derivative state 2: 0.0000000000 au
|
||
|
|
xc ensemble derivative state 2: 0.0000000000 au
|
||
|
|
-------------------------------------------------
|
||
|
|
|
||
|
|
-------------------------------------------------
|
||
|
|
INDIVIDUAL AND EXCITATION ENERGIES
|
||
|
|
-------------------------------------------------
|
||
|
|
Individual energy state 1: -1.0897759467 au
|
||
|
|
Individual energy state 2: -0.0074154941 au
|
||
|
|
-------------------------------------------------
|
||
|
|
Excitation energy 1 -> 2: 1.0823604526 au
|
||
|
|
|
||
|
|
x energy contribution : 0.3890542344 au
|
||
|
|
c energy contribution : 0.0364125991 au
|
||
|
|
xc energy contribution : 0.4254668335 au
|
||
|
|
|
||
|
|
x ensemble derivative : 0.0000000000 au
|
||
|
|
c ensemble derivative : 0.0000000000 au
|
||
|
|
xc ensemble derivative : 0.0000000000 au
|
||
|
|
-------------------------------------------------
|
||
|
|
Excitation energy 1 -> 2: 29.4525280892 eV
|
||
|
|
|
||
|
|
x energy contribution : 10.5867049562 eV
|
||
|
|
c energy contribution : 0.9908372902 eV
|
||
|
|
xc energy contribution : 11.5775422464 eV
|
||
|
|
|
||
|
|
x ensemble derivative : 0.0000000000 eV
|
||
|
|
c ensemble derivative : 0.0000000000 eV
|
||
|
|
xc ensemble derivative : 0.0000000000 eV
|
||
|
|
-------------------------------------------------
|
||
|
|
|
||
|
|
Total CPU time for GOC-RKS = 4.755 seconds
|
||
|
|
|