509 lines
25 KiB
Plaintext
509 lines
25 KiB
Plaintext
15 significant shell pairs computed in 0.000024 seconds
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0
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Computed Electron repulsion integrals Integrals in parallel in 0.006196 seconds
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******************************************************************************************
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* QuAcK QuAcK QuAcK *
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* __ __ __ __ __ __ __ __ __ *
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* <(o )___ <(o )___ <(o )___ <(o )___ <(o )___ <(o )___ <(o )___ <(o )___ <(o )___ *
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* ( ._> / ( ._> / ( ._> / ( ._> / ( ._> / ( ._> / ( ._> / ( ._> / ( ._> / *
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*|--------------------------------------------------------------------------------------|*
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******************************************************************************************
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----------------------
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Number of atoms 1
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----------------------
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----------------------
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Number of spin-up electron 3
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Number of spin-down electron 1
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Total number of electron 4
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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 = 4.0000000000
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Atom coordinates: 0.0000000000 0.0000000000 0.0000000000
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------------------
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Nuclear repulsion energy = 0.0000000000
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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 = 6
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Exponents Contraction
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1264.5856900000 0.0019447576
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189.9368060000 0.0148350520
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43.1590890000 0.0720905463
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12.0986627000 0.2371541500
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3.8063232200 0.4691986519
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1.2728903000 0.3565202279
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s-type shell with K = 3
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Exponents Contraction
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3.1964630980 -0.1126487285
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0.7478133038 -0.2295064079
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0.2199663302 1.1869167640
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s-type shell with K = 1
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Exponents Contraction
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0.0823099007 1.0000000000
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p-type shell with K = 3
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Exponents Contraction
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3.1964630980 0.0559801998
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0.7478133038 0.2615506110
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0.2199663302 0.7939723389
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p-type shell with K = 1
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Exponents Contraction
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0.0823099007 1.0000000000
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------------------
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Number of shells 5
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------------------
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------------------
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Number of basis functions 9
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------------------
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Scaling integrals by 1.0000000000000000
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Total CPU time for reading integrals = 0.001 seconds
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Lowdin orthogonalization
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************************************************
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* Unrestricted Hartree-Fock calculation *
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************************************************
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----------------------------------------------------------
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| # | E(UHF) | Ex(UHF) | Conv |
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----------------------------------------------------------
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| 1 | -9.9721029045 | -2.0953566404 | 1.000000 |
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| 2 | -14.4210226712 | -2.8785772874 | 0.098608 |
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| 3 | -14.4953149355 | -2.7893548498 | 0.042250 |
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| 4 | -14.5050033288 | -2.7581278709 | 0.016759 |
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| 5 | -14.5063217114 | -2.7475342080 | 0.006660 |
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| 6 | -14.5065144688 | -2.7437993990 | 0.002675 |
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| 7 | -14.5065445914 | -2.7424416130 | 0.001086 |
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| 8 | -14.5065495355 | -2.7419354626 | 0.000444 |
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| 9 | -14.5065503733 | -2.7417426132 | 0.000183 |
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| 10 | -14.5065505181 | -2.7416677103 | 0.000076 |
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| 11 | -14.5065505434 | -2.7416381324 | 0.000032 |
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| 12 | -14.5065505478 | -2.7416262892 | 0.000013 |
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| 13 | -14.5065505486 | -2.7416214930 | 0.000006 |
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| 14 | -14.5065505487 | -2.7416195330 | 0.000002 |
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| 15 | -14.5065505488 | -2.7416187262 | 0.000001 |
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| 16 | -14.5065505488 | -2.7416183923 | 0.000000 |
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| 17 | -14.5065505488 | -2.7416182535 | 0.000000 |
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| 18 | -14.5065505488 | -2.7416181957 | 0.000000 |
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----------------------------------------------------------
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-------------------------------------------------
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Summary
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-------------------------------------------------
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One-electron energy: -18.9311389165 au
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One-electron a energy: -10.9912119933 au
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One-electron b energy: -7.9399269232 au
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Kinetic energy: 14.5581042628 au
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Kinetic a energy: 7.7845610378 au
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Kinetic b energy: 6.7735432250 au
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Potential energy: -33.4892431793 au
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Potential a energy: -18.7757730311 au
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Potential b energy: -14.7134701482 au
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-------------------------------------------------
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Two-electron energy: 4.4245883678 au
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Two-electron aa energy: 1.1932336284 au
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Two-electron ab energy: 3.2313547394 au
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Two-electron bb energy: 0.0000000000 au
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Coulomb energy: 7.1662065635 au
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Coulomb aa energy: 2.7997526399 au
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Coulomb ab energy: 3.2313547394 au
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Coulomb bb energy: 1.1350991842 au
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Exchange energy: -2.7416181957 au
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Exchange a energy: -1.6065190115 au
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Exchange b energy: -1.1350991842 au
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-------------------------------------------------
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Electronic energy: -14.5065505488 au
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Nuclear repulsion: 0.0000000000 au
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UHF energy: -14.5065505488 au
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-------------------------------------------------
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UHF HOMO a energy: -6.448889 eV
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UHF LUMO a energy: 1.306653 eV
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UHF HOMOa-LUMOa gap: 7.755542 eV
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-------------------------------------------------
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UHF HOMO b energy: -128.126772 eV
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UHF LUMO b energy: 0.905889 eV
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UHF HOMOb-LUMOb gap : 129.032661 eV
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-------------------------------------------------
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S (exact) : 3.000000
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S : 3.000000
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<S**2> (exact) : 2.000000
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<S**2> : 2.000000
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-------------------------------------------------
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Dipole moment (Debye)
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X Y Z Tot.
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0.000000 0.000000 0.000000 0.000000
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-------------------------------------------------
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-----------------------------------------
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UHF spin-up orbital coefficients
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-----------------------------------------
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1 2 3 4 5
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1 0.99757840 0.22433488 0.00000000 0.00000000 0.00000000
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2 0.01808137 -0.35232016 0.00000000 0.00000000 0.00000000
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3 -0.00536995 -0.70063722 0.00000000 0.00000000 0.00000000
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4 0.00000000 0.00000000 -0.53634002 -0.01964709 0.03642320
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5 0.00000000 0.00000000 0.00000000 0.27808757 0.15000360
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6 0.00000000 0.00000000 0.07085886 -0.14871138 0.27569194
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7 0.00000000 0.00000000 -0.54886156 -0.04729676 0.08768216
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8 0.00000000 0.00000000 0.00000000 0.66944480 0.36110615
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9 0.00000000 0.00000000 0.07251316 -0.35799535 0.66367777
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6 7 8 9
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1 0.00000000 -0.00978671 0.00000000 0.00000000
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2 0.00000000 -2.00710393 0.00000000 0.00000000
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3 0.00000000 1.92140976 0.00000000 0.00000000
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4 1.22142423 0.00000000 0.01122086 0.17094564
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5 0.00000000 0.00000000 1.30515347 -0.08567021
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6 -0.16136914 0.00000000 0.08493219 1.29391003
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7 -1.21584899 0.00000000 -0.00952235 -0.14506949
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8 0.00000000 0.00000000 -1.10759159 0.07270226
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9 0.16063256 0.00000000 -0.07207595 -1.09805008
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-----------------------------------------
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UHF spin-down orbital coefficients
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-----------------------------------------
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1 2 3 4 5
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1 0.99781793 -0.22129021 0.00000000 0.00000000 0.00000000
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2 0.01770722 -0.02073430 0.00000000 0.00000000 0.00000000
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3 -0.00612257 1.04026501 0.00000000 0.00000000 0.00000000
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4 0.00000000 0.00000000 -0.01285725 0.02043569 0.14863214
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5 0.00000000 0.00000000 0.15602453 0.09816389 0.00000000
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6 0.00000000 0.00000000 -0.09731824 0.15468043 -0.01963662
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7 0.00000000 0.00000000 -0.06048857 0.09614229 0.88576256
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8 0.00000000 0.00000000 0.73403704 0.46182436 0.00000000
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9 0.00000000 0.00000000 -0.45784591 0.72771357 -0.11702302
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6 7 8 9
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1 0.00000000 0.00000000 0.03121871 0.00000000
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2 0.00000000 0.00000000 -2.03768966 0.00000000
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3 0.00000000 0.00000000 1.76083731 0.00000000
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4 -0.00959284 0.17431589 0.00000000 -1.32568709
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5 -1.33088497 -0.07324037 0.00000000 0.00000000
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6 -0.07260943 1.31941986 0.00000000 0.17514389
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7 0.00740452 -0.13455091 0.00000000 0.99747805
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8 1.02728315 0.05653276 0.00000000 0.00000000
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9 0.05604575 -1.01843347 0.00000000 -0.13178237
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---------------------------------------
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UHF spin-up orbital energies
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---------------------------------------
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1
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1 -4.74712616
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2 -0.38927141
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3 -0.23699229
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4 0.04801863
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5 0.04801863
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6 0.39370428
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7 0.40988920
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8 0.43513796
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9 0.43513796
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---------------------------------------
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UHF spin-down orbital energies
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---------------------------------------
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1
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1 -4.70857207
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2 0.03329080
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3 0.12673661
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4 0.12673661
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5 0.15961124
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6 0.47922281
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7 0.47922281
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8 0.49186357
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9 0.51235955
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Total CPU time for UHF = 0.001 seconds
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AO to MO transformation... Please be patient
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Total CPU time for AO to MO transformation = 0.001 seconds
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************************************************
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| One-shot G0W0 calculation |
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| *** Unrestricted version *** |
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************************************************
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Tamm-Dancoff approximation activated!
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-------------------------------------------------------------
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RPA@UHF calculation: spin-conserved manifold
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-------------------------------------------------------------
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| State | Excitation energy (au) | Excitation energy (eV) |
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-------------------------------------------------------------
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| 1 | 0.301673 | 8.208931 |
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| 2 | 0.301673 | 8.208931 |
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| 3 | 0.495256 | 13.476595 |
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| 4 | 0.495256 | 13.476595 |
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| 5 | 0.664016 | 18.068786 |
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| 6 | 0.678515 | 18.463337 |
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| 7 | 0.681585 | 18.546884 |
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| 8 | 0.681585 | 18.546884 |
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| 9 | 0.806855 | 21.955648 |
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| 10 | 0.855869 | 23.289381 |
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| 11 | 0.856160 | 23.297299 |
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| 12 | 0.856160 | 23.297299 |
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| 13 | 4.760931 | 129.551529 |
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| 14 | 4.798555 | 130.575320 |
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| 15 | 4.798555 | 130.575320 |
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| 16 | 4.837455 | 131.633855 |
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| 17 | 4.837455 | 131.633855 |
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| 18 | 4.869807 | 132.514190 |
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| 19 | 5.156163 | 140.306330 |
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| 20 | 5.167652 | 140.618962 |
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-------------------------------------------------------------
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*** Quasiparticle energies obtained by linearization ***
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--------------------------------------------------------------------------------------------------------------------------------
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Unrestricted one-shot G0W0 calculation (eV)
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--------------------------------------------------------------------------------------------------------------------------------
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| | e_HF | Sig_c | Z | e_QP |
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| #| up dw | up dw | up dw | up dw |
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--------------------------------------------------------------------------------------------------------------------------------
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| 1| -129.175882 -128.126772| 2.972974 2.868076| 0.892301 0.897159| -126.523094 -125.553653|
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| 2| -10.592615 0.905889| 0.016891 -0.741062| 0.969734 0.965457| -10.576234 0.190425|
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| 3| -6.448889 3.448679| 0.168181 -0.447188| 0.979999 0.970408| -6.284072 3.014724|
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| 4| 1.306653 3.448679| -0.110841 -0.447188| 0.984833 0.970408| 1.197494 3.014724|
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| 5| 1.306653 4.343243| -0.110841 -0.262704| 0.984833 0.985031| 1.197494 4.084472|
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| 6| 10.713239 13.040317| -0.220768 -1.209004| 0.978456 0.791743| 10.497227 12.083096|
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| 7| 11.153653 13.040317| -0.418786 -1.209004| 0.966367 0.791743| 10.748952 12.083096|
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| 8| 11.840707 13.384290| -0.818342 -1.142127| 0.945109 0.916762| 11.067284 12.337231|
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| 9| 11.840707 13.942014| -0.818342 -1.085519| 0.945109 0.926119| 11.067284 12.936694|
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--------------------------------------------------------------------------------------------------------------------------------
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G0W0 HOMO energy (eV): -6.284072
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G0W0 LUMO energy (eV): 0.190425
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G0W0 HOMO-LUMO gap (eV): 6.474497
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--------------------------------------------------------------------------------------------------------------------------------
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RPA@G0W0 total energy = -14.518568
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RPA@G0W0 correlation energy = -0.012018
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--------------------------------------------------------------------------------------------------------------------------------
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-------------------------------------------------------------
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BSE@UGW calculation: spin-flip manifold
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-------------------------------------------------------------
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| State | Excitation energy (au) | Excitation energy (eV) |
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-------------------------------------------------------------
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| 1 | -0.084532 | -2.300242 |
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| 2 | 0.003653 | 0.099402 |
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| 3 | 0.068619 | 1.867213 |
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| 4 | 0.068619 | 1.867213 |
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| 5 | 0.143001 | 3.891249 |
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| 6 | 0.201811 | 5.491558 |
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| 7 | 0.201811 | 5.491558 |
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| 8 | 0.259908 | 7.072443 |
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| 9 | 0.365209 | 9.937851 |
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| 10 | 0.377346 | 10.268119 |
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| 11 | 0.380302 | 10.348538 |
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| 12 | 0.380302 | 10.348538 |
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| 13 | 0.514626 | 14.003674 |
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| 14 | 0.514626 | 14.003674 |
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| 15 | 0.560391 | 15.249025 |
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| 16 | 0.564795 | 15.368849 |
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| 17 | 4.226223 | 115.001373 |
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| 18 | 4.242892 | 115.454980 |
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| 19 | 4.242892 | 115.454980 |
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| 20 | 4.367893 | 118.856432 |
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-------------------------------------------------------------
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-------------------------------------------------------------
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Excitation n. 1: -2.300242 eV f = 0.0000 <S**2> = 0.0037
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-------------------------------------------------------------
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2A -> 5B = 0.195866
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3A -> 2B = 0.970045
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3A -> 8B = -0.120588
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-------------------------------------------------------------
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Excitation n. 2: 0.099402 eV f = 0.0000 <S**2> = 1.9985
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-------------------------------------------------------------
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2A -> 2B = 0.707214
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2A -> 8B = -0.106883
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3A -> 5B = 0.674487
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3A -> 9B = -0.183005
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-------------------------------------------------------------
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Excitation n. 3: 1.867213 eV f = 0.0000 <S**2> = 1.0000
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-------------------------------------------------------------
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3A -> 3B = 0.381148
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3A -> 4B = -0.908506
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3A -> 7B = -0.167192
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-------------------------------------------------------------
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Excitation n. 4: 1.867213 eV f = 0.0000 <S**2> = 1.0000
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-------------------------------------------------------------
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3A -> 3B = -0.908506
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3A -> 4B = -0.381148
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3A -> 6B = 0.167192
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-------------------------------------------------------------
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Excitation n. 5: 3.891249 eV f = 0.0000 <S**2> = 0.0234
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-------------------------------------------------------------
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2A -> 2B = -0.686629
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3A -> 5B = 0.717296
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-------------------------------------------------------------
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Excitation n. 6: 5.491558 eV f = 0.0000 <S**2> = 1.0000
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-------------------------------------------------------------
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2A -> 3B = -0.976791
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2A -> 6B = 0.163785
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2A -> 7B = 0.128946
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-------------------------------------------------------------
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Excitation n. 7: 5.491558 eV f = 0.0000 <S**2> = 1.0000
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-------------------------------------------------------------
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2A -> 4B = -0.976791
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2A -> 6B = 0.128946
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2A -> 7B = -0.163785
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-------------------------------------------------------------
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Excitation n. 8: 7.072443 eV f = 0.0000 <S**2> = 0.0133
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-------------------------------------------------------------
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2A -> 5B = -0.958868
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2A -> 9B = 0.190086
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3A -> 2B = 0.210445
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-------------------------------------------------------------
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Excitation n. 9: 9.937851 eV f = 0.0000 <S**2> = 0.9834
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-------------------------------------------------------------
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2A -> 2B = 0.125265
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2A -> 8B = 0.287586
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3A -> 5B = 0.167806
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3A -> 9B = 0.934578
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-------------------------------------------------------------
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Excitation n. 10: 10.268119 eV f = 0.0000 <S**2> = 0.9972
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-------------------------------------------------------------
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2A -> 9B = 0.305560
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3A -> 2B = 0.121316
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3A -> 8B = 0.939179
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-------------------------------------------------------------
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Excitation n. 11: 10.348538 eV f = 0.0000 <S**2> = 1.0000
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-------------------------------------------------------------
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3A -> 3B = -0.140210
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3A -> 6B = -0.985209
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-------------------------------------------------------------
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Excitation n. 12: 10.348538 eV f = 0.0000 <S**2> = 1.0000
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-------------------------------------------------------------
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3A -> 4B = 0.140210
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3A -> 7B = -0.985209
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-------------------------------------------------------------
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Excitation n. 13: 14.003674 eV f = 0.0000 <S**2> = 1.0000
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-------------------------------------------------------------
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2A -> 3B = 0.166773
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2A -> 4B = 0.125060
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2A -> 6B = 0.977677
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-------------------------------------------------------------
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Excitation n. 14: 14.003674 eV f = 0.0000 <S**2> = 1.0000
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-------------------------------------------------------------
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2A -> 3B = 0.125060
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2A -> 4B = -0.166773
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2A -> 7B = 0.977677
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-------------------------------------------------------------
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Excitation n. 15: 15.249025 eV f = 0.0000 <S**2> = 0.9948
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-------------------------------------------------------------
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2A -> 2B = -0.112678
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2A -> 8B = -0.946739
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3A -> 9B = 0.297646
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-------------------------------------------------------------
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Excitation n. 16: 15.368849 eV f = 0.0000 <S**2> = 0.9857
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-------------------------------------------------------------
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2A -> 5B = -0.179874
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2A -> 9B = -0.929728
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3A -> 8B = 0.321310
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-------------------------------------------------------------
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Excitation n. 17: 115.001373 eV f = 0.0000 <S**2> = 1.0172
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-------------------------------------------------------------
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1A -> 2B = -0.950651
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1A -> 8B = 0.310233
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 18: 115.454980 eV f = 0.0000 <S**2> = 2.0000
|
||
-------------------------------------------------------------
|
||
1A -> 4B = -0.679768
|
||
1A -> 5B = 0.568999
|
||
1A -> 8B = -0.142778
|
||
1A -> 9B = 0.440193
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 19: 115.454980 eV f = 0.0000 <S**2> = 2.0000
|
||
-------------------------------------------------------------
|
||
1A -> 4B = -0.568999
|
||
1A -> 5B = -0.679768
|
||
1A -> 8B = -0.440193
|
||
1A -> 9B = -0.142778
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 20: 118.856432 eV f = 0.0000 <S**2> = 2.0000
|
||
-------------------------------------------------------------
|
||
1A -> 3B = 0.621799
|
||
1A -> 4B = -0.570321
|
||
1A -> 6B = -0.112937
|
||
1A -> 7B = -0.524731
|
||
|
||
Thomas-Reiche-Kuhn sum rule = 0.000000
|
||
|
||
|
||
*** dynamical TDA activated ***
|
||
|
||
---------------------------------------------------------------------------------------------------
|
||
First-order dynamical correction to static Bethe-Salpeter excitation energies
|
||
---------------------------------------------------------------------------------------------------
|
||
BSE neutral excitation must be lower than the GW gap = 6.474497 eV
|
||
---------------------------------------------------------------------------------------------------
|
||
# Static (eV) Dynamic (eV) Correction (eV) Renorm. (eV)
|
||
---------------------------------------------------------------------------------------------------
|
||
1 -2.300242 -2.514146 -0.213904 1.014404
|
||
2 0.099402 -0.151189 -0.250591 1.013468
|
||
3 1.867213 1.723326 -0.143887 1.011906
|
||
4 1.867213 1.723326 -0.143887 1.011906
|
||
5 3.891249 3.748669 -0.142581 1.013889
|
||
6 5.491558 5.310106 -0.181452 1.013155
|
||
7 5.491558 5.310106 -0.181452 1.013155
|
||
8 7.072443 6.910211 -0.162232 1.013494
|
||
9 9.937851 9.695362 -0.242489 1.014455
|
||
10 10.268119 10.083710 -0.184410 1.010499
|
||
---------------------------------------------------------------------------------------------------
|
||
|
||
|
||
-------------------------------------------------------------------------------
|
||
Tr@BSE@UG0W0 correlation energy (spin-conserved) = 0.0000000000
|
||
Tr@BSE@UG0W0 correlation energy (spin-flip) = 0.0000000000
|
||
Tr@BSE@UG0W0 correlation energy = 0.0000000000
|
||
Tr@BSE@UG0W0 total energy = -14.5065505488
|
||
-------------------------------------------------------------------------------
|
||
|
||
Total CPU time for G0W0 = 0.003 seconds
|
||
|
||
Total CPU time for QuAcK = 0.006 seconds
|
||
|