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 0.97500000
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2 0.02500000
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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 0.001383 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 0.031347 seconds
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Scaling integrals by 1.0000000000000000
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Total CPU time for reading integrals = 0.014 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 | 5.1281918933 | -0.9170302670 | -0.1134505631 | 0.110228 | 2.000010 |
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| 2 | -1.0639445133 | -0.4528920254 | -0.0847696485 | 0.136571 | 2.000000 |
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| 3 | -1.0904496681 | -0.4835769069 | -0.0875224099 | 0.094147 | 2.000001 |
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| 4 | -1.1125666285 | -0.5442251748 | -0.0926316509 | 0.003313 | 2.000001 |
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| 5 | -1.1126027171 | -0.5468444283 | -0.0928516814 | 0.000126 | 2.000001 |
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| 6 | -1.1126027387 | -0.5467843212 | -0.0928469871 | 0.000001 | 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: -2.4529347127 au
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Kinetic energy: 1.0665790456 au
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Potential energy: -3.5195137583 au
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-------------------------------------------------
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Two-electron energy: 0.6260462597 au
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Coulomb energy: 1.2656775680 au
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Exchange energy: -0.5467843212 au
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Correlation energy: -0.0928469871 au
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-------------------------------------------------
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Electronic energy: -1.8268884530 au
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Nuclear repulsion: 0.7142857143 au
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Kohn-Sham energy: -1.1126027387 au
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-------------------------------------------------
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KS HOMO energy: -10.563538 eV
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KS LUMO energy: -0.052697 eV
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KS HOMO-LUMO gap: 10.510841 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 0.69317896 -0.23376595 -0.20550845 -0.38767884 0.00000000
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2 0.16681759 0.50041784 -0.25912239 -7.05866921 0.00000000
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3 0.01307237 -3.32915588 0.64854062 4.21366910 0.00000000
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4 0.00000000 0.00000000 0.00000000 0.00000000 0.00045347
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5 0.00000000 0.00000000 0.00000000 0.00000000 -0.01730156
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6 0.01813021 0.01884137 -0.01385741 0.05299404 0.00000000
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7 0.00000000 0.00000000 0.00000000 0.00000000 0.01333702
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8 0.00000000 0.00000000 0.00000000 0.00000000 -0.50885547
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9 -0.00903600 0.26926807 0.01343230 -1.30024202 0.00000000
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10 0.69317896 0.23376595 -0.20550845 0.38767884 0.00000000
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11 0.16681759 -0.50041784 -0.25912239 7.05866921 0.00000000
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12 0.01307237 3.32915588 0.64854062 -4.21366910 0.00000000
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13 0.00000000 0.00000000 0.00000000 0.00000000 0.00045347
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14 0.00000000 0.00000000 0.00000000 0.00000000 -0.01730156
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15 -0.01813021 0.01884137 0.01385741 0.05299404 0.00000000
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16 0.00000000 0.00000000 0.00000000 0.00000000 0.01333702
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17 0.00000000 0.00000000 0.00000000 0.00000000 -0.50885547
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18 0.00903600 0.26926807 -0.01343230 -1.30024202 0.00000000
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6 7 8 9 10
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1 0.00000000 0.36874793 0.00000000 0.00000000 -0.52935043
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2 0.00000000 -0.87645423 0.00000000 0.00000000 30.13921036
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3 0.00000000 0.43647971 0.00000000 0.00000000 -2.87265647
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4 -0.01730156 0.00000000 -0.00971129 0.01482050 0.00000000
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5 -0.00045347 0.00000000 0.01482050 0.00971129 0.00000000
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6 0.00000000 0.00623670 0.00000000 0.00000000 -0.02543047
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7 -0.50885547 0.00000000 1.08590407 -1.65720938 0.00000000
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8 -0.01333702 0.00000000 -1.65720938 -1.08590407 0.00000000
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9 0.00000000 1.22809638 0.00000000 0.00000000 7.60253142
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10 0.00000000 0.36874793 0.00000000 0.00000000 0.52935043
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11 0.00000000 -0.87645423 0.00000000 0.00000000 -30.13921036
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12 0.00000000 0.43647971 0.00000000 0.00000000 2.87265647
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13 -0.01730156 0.00000000 0.00971129 -0.01482050 0.00000000
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14 -0.00045347 0.00000000 -0.01482050 -0.00971129 0.00000000
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15 0.00000000 -0.00623670 0.00000000 0.00000000 -0.02543047
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16 -0.50885547 0.00000000 -1.08590407 1.65720938 0.00000000
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17 -0.01333702 0.00000000 1.65720938 1.08590407 0.00000000
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18 0.00000000 -1.22809638 0.00000000 0.00000000 7.60253142
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11 12 13 14 15
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1 1.36959462 1.58075374 0.00000000 0.00000000 0.69059591
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2 -0.64412301 24.53300063 0.00000000 0.00000000 -0.41053122
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3 0.21679594 -0.70070580 0.00000000 0.00000000 0.14386280
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4 0.00000000 0.00000000 -0.21171287 -0.63511451 0.00000000
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5 0.00000000 0.00000000 -0.63511451 0.21171287 0.00000000
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6 0.01349059 -0.46240122 0.00000000 0.00000000 -0.76354496
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7 0.00000000 0.00000000 0.09908302 0.29723779 0.00000000
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8 0.00000000 0.00000000 0.29723779 -0.09908302 0.00000000
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9 -0.97003020 6.95507005 0.00000000 0.00000000 0.47152153
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10 1.36959462 -1.58075374 0.00000000 0.00000000 0.69059591
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11 -0.64412301 -24.53300063 0.00000000 0.00000000 -0.41053122
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12 0.21679594 0.70070580 0.00000000 0.00000000 0.14386280
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13 0.00000000 0.00000000 -0.21171287 -0.63511451 0.00000000
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14 0.00000000 0.00000000 -0.63511451 0.21171287 0.00000000
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15 -0.01349059 -0.46240122 0.00000000 0.00000000 0.76354496
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16 0.00000000 0.00000000 0.09908302 0.29723779 0.00000000
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17 0.00000000 0.00000000 0.29723779 -0.09908302 0.00000000
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18 0.97003020 6.95507005 0.00000000 0.00000000 -0.47152153
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16 17 18
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1 0.00000000 0.00000000 -4.42662303
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2 0.00000000 0.00000000 7.98950775
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3 0.00000000 0.00000000 -0.45072910
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4 1.06263197 0.11803498 0.00000000
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5 -0.11803498 1.06263197 0.00000000
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6 0.00000000 0.00000000 -2.16118508
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7 -0.76284864 -0.08473567 0.00000000
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8 0.08473567 -0.76284864 0.00000000
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9 0.00000000 0.00000000 2.16609205
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10 0.00000000 0.00000000 4.42662303
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11 0.00000000 0.00000000 -7.98950775
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12 0.00000000 0.00000000 0.45072910
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13 -1.06263197 -0.11803498 0.00000000
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14 0.11803498 -1.06263197 0.00000000
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15 0.00000000 0.00000000 -2.16118508
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16 0.76284864 0.08473567 0.00000000
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17 -0.08473567 0.76284864 0.00000000
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18 0.00000000 0.00000000 2.16609205
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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 -0.38820286
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2 -0.00193658
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3 0.01631816
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4 0.10701432
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5 0.14338538
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6 0.14338538
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7 0.29411994
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8 0.33822378
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9 0.33822378
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10 0.42749156
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11 0.52276949
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12 0.98212877
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13 1.29470526
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14 1.29470526
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15 1.74068930
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16 1.90904332
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17 1.90904332
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18 3.30187511
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-------------------------------------------------
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ENSEMBLE ENERGIES
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-------------------------------------------------
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Ensemble energy: -1.1126027387 au
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GIC Ensemble energy: -1.0964319142 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: 1.0859150265 au
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Kinetic energy state 2: 0.3124757908 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: -3.5809382531 au
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Potential energy state 2: -1.1239584632 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: 1.3047324222 au
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Hartree energy state 2: 0.3893712340 au
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-------------------------------------------------
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-------------------------------------------------
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INDIVIDUAL EXCHANGE ENERGIES
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-------------------------------------------------
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Exchange energy state 1: -0.5610862787 au
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Exchange energy state 2: 0.0109920231 au
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-------------------------------------------------
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-------------------------------------------------
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INDIVIDUAL CORRELATION ENERGIES
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-------------------------------------------------
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Correlation energy state 1: -0.0944100102 au
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Correlation energy state 2: -0.0318890861 au
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-------------------------------------------------
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-------------------------------------------------
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ENSEMBLE DERIVATIVE CONTRIBUTIONS
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-------------------------------------------------
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x ensemble derivative state 1: 0.0000000000 au
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c ensemble derivative state 1: 0.0000000000 au
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xc ensemble derivative state 1: 0.0000000000 au
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x ensemble derivative state 2: 0.0000000000 au
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c ensemble derivative state 2: 0.0000000000 au
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xc ensemble derivative state 2: 0.0000000000 au
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-------------------------------------------------
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-------------------------------------------------
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INDIVIDUAL AND EXCITATION ENERGIES
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-------------------------------------------------
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Individual energy state 1: -1.1315013790 au
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Individual energy state 2: 0.2712772129 au
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-------------------------------------------------
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Excitation energy 1 -> 2: 1.4027785919 au
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x energy contribution : 0.5720783018 au
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c energy contribution : 0.0625209242 au
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xc energy contribution : 0.6345992260 au
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x ensemble derivative : 0.0000000000 au
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c ensemble derivative : 0.0000000000 au
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xc ensemble derivative : 0.0000000000 au
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-------------------------------------------------
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Excitation energy 1 -> 2: 38.1715497658 eV
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x energy contribution : 15.5670435050 eV
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c energy contribution : 1.7012810015 eV
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xc energy contribution : 17.2683245065 eV
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x ensemble derivative : 0.0000000000 eV
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c ensemble derivative : 0.0000000000 eV
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xc ensemble derivative : 0.0000000000 eV
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-------------------------------------------------
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Total CPU time for GOC-RKS = 4.153 seconds
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