2586 lines
185 KiB
Plaintext
2586 lines
185 KiB
Plaintext
204 significant shell pairs computed in 0.000097 seconds
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0
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Computed Electron repulsion integrals Integrals in parallel in 2.290146 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 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 7.5589045018
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------------------
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Nuclear repulsion energy = 0.1322943027
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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 10
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------------------
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s-type shell with K = 6
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Exponents Contraction
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82.6400000000 0.0020060000
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12.4100000000 0.0153430000
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2.8240000000 0.0755790000
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0.7977000000 0.2568750000
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0.2581000000 0.4973680000
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0.0898900000 0.2961330000
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s-type shell with K = 1
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Exponents Contraction
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0.7977000000 1.0000000000
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s-type shell with K = 1
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Exponents Contraction
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0.2581000000 1.0000000000
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s-type shell with K = 1
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Exponents Contraction
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0.0898900000 1.0000000000
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p-type shell with K = 1
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Exponents Contraction
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2.2920000000 1.0000000000
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p-type shell with K = 1
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Exponents Contraction
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0.8380000000 1.0000000000
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p-type shell with K = 1
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Exponents Contraction
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0.2920000000 1.0000000000
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d-type shell with K = 1
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Exponents Contraction
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2.0620000000 1.0000000000
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d-type shell with K = 1
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Exponents Contraction
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0.6620000000 1.0000000000
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f-type shell with K = 1
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Exponents Contraction
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1.3970000000 1.0000000000
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------------------
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Atom n. 2
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number of shells 10
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------------------
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s-type shell with K = 6
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Exponents Contraction
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82.6400000000 0.0020060000
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12.4100000000 0.0153430000
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2.8240000000 0.0755790000
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0.7977000000 0.2568750000
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0.2581000000 0.4973680000
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0.0898900000 0.2961330000
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s-type shell with K = 1
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Exponents Contraction
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0.7977000000 1.0000000000
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s-type shell with K = 1
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Exponents Contraction
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0.2581000000 1.0000000000
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s-type shell with K = 1
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Exponents Contraction
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0.0898900000 1.0000000000
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p-type shell with K = 1
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Exponents Contraction
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2.2920000000 1.0000000000
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p-type shell with K = 1
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Exponents Contraction
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0.8380000000 1.0000000000
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p-type shell with K = 1
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Exponents Contraction
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0.2920000000 1.0000000000
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d-type shell with K = 1
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Exponents Contraction
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2.0620000000 1.0000000000
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d-type shell with K = 1
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Exponents Contraction
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0.6620000000 1.0000000000
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f-type shell with K = 1
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Exponents Contraction
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1.3970000000 1.0000000000
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------------------
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Number of shells 20
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------------------
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------------------
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Number of basis functions 70
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------------------
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Scaling integrals by 1.0000000000000000
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Total CPU time for reading integrals = 0.677 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 | -0.7730862846 | -0.3846773958 | 1.000000 |
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| 2 | -0.8717676477 | -0.4253367052 | 0.101307 |
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| 3 | -0.9768114292 | -0.5529043843 | 0.057426 |
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| 4 | -0.9974760107 | -0.6003034374 | 0.015740 |
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| 5 | -0.9996190366 | -0.6155655831 | 0.006162 |
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| 6 | -0.9998608798 | -0.6212841651 | 0.002468 |
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| 7 | -0.9998925093 | -0.6235203413 | 0.000982 |
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| 8 | -0.9998970404 | -0.6244013900 | 0.000389 |
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| 9 | -0.9998977183 | -0.6247486974 | 0.000154 |
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| 10 | -0.9998978216 | -0.6248855139 | 0.000061 |
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| 11 | -0.9998978375 | -0.6249393723 | 0.000024 |
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| 12 | -0.9998978399 | -0.6249605620 | 0.000009 |
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| 13 | -0.9998978403 | -0.6249688953 | 0.000004 |
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| 14 | -0.9998978404 | -0.6249721716 | 0.000001 |
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| 15 | -0.9998978404 | -0.6249734594 | 0.000001 |
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| 16 | -0.9998978404 | -0.6249739656 | 0.000000 |
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| 17 | -0.9998978404 | -0.6249741645 | 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: -1.2645039689 au
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One-electron a energy: -0.6322519845 au
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One-electron b energy: -0.6322519845 au
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Kinetic energy: 0.9998073271 au
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Kinetic a energy: 0.4999036635 au
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Kinetic b energy: 0.4999036635 au
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Potential energy: -2.2643112960 au
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Potential a energy: -1.1321556480 au
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Potential b energy: -1.1321556480 au
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-------------------------------------------------
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Two-electron energy: 0.1323118259 au
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Two-electron aa energy: 0.0000000000 au
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Two-electron ab energy: 0.1323118259 au
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Two-electron bb energy: 0.0000000000 au
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Hartree energy: 0.7572859904 au
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Hartree aa energy: 0.3124870823 au
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Hartree ab energy: 0.1323118259 au
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Hartree bb energy: 0.3124870823 au
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Exchange energy: -0.6249741645 au
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Exchange a energy: -0.3124870823 au
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Exchange b energy: -0.3124870823 au
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-------------------------------------------------
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Electronic energy: -1.1321921430 au
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Nuclear repulsion: 0.1322943027 au
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UHF energy: -0.9998978404 au
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-------------------------------------------------
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UHF HOMO a energy: -13.604065 eV
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UHF LUMO a energy: 1.236143 eV
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UHF HOMOa-LUMOa gap: 14.840208 eV
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-------------------------------------------------
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UHF HOMO b energy: -13.604065 eV
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UHF LUMO b energy: 1.236143 eV
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UHF HOMOb-LUMOb gap : 14.840208 eV
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-------------------------------------------------
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S (exact) : 1.000000
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S : 2.235837
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<S**2> (exact) : 0.000000
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<S**2> : 0.999742
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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 0.00248860 -0.72439438 -0.10774851 -0.01619320 0.00000000
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2 -0.00016614 -0.02162371 0.03838855 0.35175626 0.00000000
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3 -0.00206958 0.78969182 -0.25877982 -2.93036567 0.00000000
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4 0.00078157 -0.87515268 0.08329595 1.77614468 0.00000000
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5 0.00000000 0.00000000 0.00000000 0.00000000 0.01501453
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6 0.00000000 0.00000000 0.00000000 0.00000000 0.00787359
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7 -0.00013814 -0.00143194 0.07953916 -0.02046895 0.00000000
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8 0.00000000 0.00000000 0.00000000 0.00000000 -0.05466647
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9 0.00000000 0.00000000 0.00000000 0.00000000 -0.02866700
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10 0.00057871 0.00520092 -0.28945763 0.07457574 0.00000000
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11 0.00000000 0.00000000 0.00000000 0.00000000 0.02591318
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12 0.00000000 0.00000000 0.00000000 0.00000000 0.01358883
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13 0.00002091 -0.00227628 0.13209349 -0.03906832 0.00000000
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14 0.00002987 -0.00903300 0.00253455 0.02523483 0.00000000
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15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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16 0.00000000 0.00000000 0.00000000 0.00000000 -0.00002896
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17 0.00002987 -0.00903300 0.00253455 0.02523483 0.00000000
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18 0.00000000 0.00000000 0.00000000 0.00000000 -0.00001519
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19 0.00005551 -0.00900819 0.00152282 0.02548395 0.00000000
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20 0.00026035 -0.08027837 0.02784757 0.32136658 0.00000000
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21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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22 0.00000000 0.00000000 0.00000000 0.00000000 0.00011659
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23 0.00026035 -0.08027837 0.02784757 0.32136658 0.00000000
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|
24 0.00000000 0.00000000 0.00000000 0.00000000 0.00006114
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25 0.00020153 -0.08039648 0.03261982 0.32012900 0.00000000
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|
26 0.00000000 0.00000000 0.00000000 0.00000000 0.02208407
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27 0.00000000 0.00000000 0.00000000 0.00000000 0.00517911
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28 -0.00009807 -0.00094189 0.05226113 -0.01331329 0.00000000
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29 0.00000000 0.00000000 0.00000000 0.00000000 0.00987629
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30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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31 0.00000000 0.00000000 0.00000000 0.00000000 0.00988174
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32 0.00000000 0.00000000 0.00000000 0.00000000 0.01158085
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|
33 -0.00009807 -0.00094189 0.05226113 -0.01331329 0.00000000
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34 0.00000000 0.00000000 0.00000000 0.00000000 0.00518197
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35 -0.00022780 -0.00211129 0.11707164 -0.02982298 0.00000000
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36 1.01080795 0.02634481 0.06402989 -0.04946678 0.00000000
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37 -0.00495596 -0.00960295 0.23086441 -0.05890182 0.00000000
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38 -0.00754874 0.12157967 -2.51083153 0.60447098 0.00000000
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39 -0.00270961 -0.08721312 1.94143942 -0.47686207 0.00000000
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40 0.00000000 0.00000000 0.00000000 0.00000000 0.64733426
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41 0.00000000 0.00000000 0.00000000 0.00000000 0.33946096
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42 0.00000599 0.02248779 -0.00374120 -0.18372546 0.00000000
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43 0.00000000 0.00000000 0.00000000 0.00000000 -2.33672887
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|
44 0.00000000 0.00000000 0.00000000 0.00000000 -1.22537654
|
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45 -0.00002196 -0.08098296 0.01352643 0.66383022 0.00000000
|
|
46 0.00000000 0.00000000 0.00000000 0.00000000 1.32601606
|
|
47 0.00000000 0.00000000 0.00000000 0.00000000 0.69536051
|
|
48 0.00000026 0.03909293 -0.00637586 -0.34714418 0.00000000
|
|
49 0.00071905 -0.00136199 0.02329812 -0.00494110 0.00000000
|
|
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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|
51 0.00000000 0.00000000 0.00000000 0.00000000 0.00000019
|
|
52 0.00071905 -0.00136199 0.02329812 -0.00494110 0.00000000
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|
53 0.00000000 0.00000000 0.00000000 0.00000000 0.00000010
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|
54 0.00071885 -0.00100832 0.02325809 -0.00622886 0.00000000
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|
55 0.00093444 -0.01242970 0.26630216 -0.06622063 0.00000000
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|
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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|
57 0.00000000 0.00000000 0.00000000 0.00000000 -0.00000024
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|
58 0.00093444 -0.01242970 0.26630216 -0.06622063 0.00000000
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59 0.00000000 0.00000000 0.00000000 0.00000000 -0.00000013
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60 0.00093574 -0.01426668 0.26648926 -0.05987048 0.00000000
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61 0.00000000 0.00000000 0.00000000 0.00000000 0.94205336
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62 0.00000000 0.00000000 0.00000000 0.00000000 0.22092850
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63 0.00000429 0.01474152 -0.00245922 -0.12002174 0.00000000
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|
64 0.00000000 0.00000000 0.00000000 0.00000000 0.42129907
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65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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66 0.00000000 0.00000000 0.00000000 0.00000000 0.42129915
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67 0.00000000 0.00000000 0.00000000 0.00000000 0.49401114
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68 0.00000429 0.01474152 -0.00245922 -0.12002174 0.00000000
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|
69 0.00000000 0.00000000 0.00000000 0.00000000 0.22092854
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70 0.00000946 0.03304650 -0.00550769 -0.26866392 0.00000000
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6 7 8 9 10
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1 0.00000000 -0.08631774 0.00000000 0.00000000 0.04559200
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2 0.00000000 0.08439821 0.00000000 0.00000000 -0.02784522
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3 0.00000000 -0.65016105 0.00000000 0.00000000 0.19815687
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4 0.00000000 0.54580299 0.00000000 0.00000000 -0.20420329
|
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5 0.00787359 0.00000000 -0.00417193 0.79551855 0.00000000
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6 -0.01501453 0.00000000 -0.79551855 -0.00417193 0.00000000
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|
7 0.00000000 -0.23985560 0.00000000 0.00000000 -0.74713731
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|
8 -0.02866700 0.00000000 0.01519541 -2.89751218 0.00000000
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|
9 0.05466647 0.00000000 2.89751218 0.01519541 0.00000000
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|
10 0.00000000 0.87343327 0.00000000 0.00000000 2.72130046
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|
11 0.01358883 0.00000000 -0.00813007 1.55026948 0.00000000
|
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12 -0.02591318 0.00000000 -1.55026948 -0.00813007 0.00000000
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|
13 0.00000000 -0.42255318 0.00000000 0.00000000 -1.48023194
|
|
14 0.00000000 0.00358217 0.00000000 0.00000000 -0.00049347
|
|
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
16 -0.00001519 0.00000000 -0.00000000 0.00000083 0.00000000
|
|
17 0.00000000 0.00358217 0.00000000 0.00000000 -0.00049347
|
|
18 0.00002896 0.00000000 -0.00000083 -0.00000000 0.00000000
|
|
19 0.00000000 0.00410391 0.00000000 0.00000000 -0.00095441
|
|
20 0.00000000 0.06026369 0.00000000 0.00000000 -0.01610025
|
|
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
22 0.00006114 0.00000000 0.00000002 -0.00000418 0.00000000
|
|
23 0.00000000 0.06026369 0.00000000 0.00000000 -0.01610025
|
|
24 -0.00011659 0.00000000 0.00000418 0.00000002 0.00000000
|
|
25 0.00000000 0.05812511 0.00000000 0.00000000 -0.01402179
|
|
26 0.01158085 0.00000000 -0.00608574 1.16045045 0.00000000
|
|
27 -0.00987629 0.00000000 -0.51896922 -0.00272163 0.00000000
|
|
28 0.00000000 -0.15751066 0.00000000 0.00000000 -0.48690001
|
|
29 0.00517911 0.00000000 -0.00272163 0.51896922 0.00000000
|
|
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
31 0.00518197 0.00000000 -0.00272163 0.51896914 0.00000000
|
|
32 -0.02208407 0.00000000 -1.16045045 -0.00608574 0.00000000
|
|
33 0.00000000 -0.15751066 0.00000000 0.00000000 -0.48690001
|
|
34 -0.00988174 0.00000000 -0.51896914 -0.00272163 0.00000000
|
|
35 0.00000000 -0.35230349 0.00000000 0.00000000 -1.08865096
|
|
36 0.00000000 -0.01967799 0.00000000 0.00000000 -0.15192274
|
|
37 0.00000000 -0.00820157 0.00000000 0.00000000 0.00470494
|
|
38 0.00000000 0.06537813 0.00000000 0.00000000 -0.08392116
|
|
39 0.00000000 -0.03665760 0.00000000 0.00000000 0.31454573
|
|
40 0.33946096 0.00000000 0.00005429 -0.01035180 0.00000000
|
|
41 -0.64733426 0.00000000 0.01035180 0.00005429 0.00000000
|
|
42 0.00000000 0.68538129 0.00000000 0.00000000 -0.14520846
|
|
43 -1.22537654 0.00000000 -0.00019532 0.03724490 0.00000000
|
|
44 2.33672887 0.00000000 -0.03724490 -0.00019532 0.00000000
|
|
45 0.00000000 -2.47393530 0.00000000 0.00000000 0.52230011
|
|
46 0.69536051 0.00000000 0.00013478 -0.02569983 0.00000000
|
|
47 -1.32601606 0.00000000 0.02569983 0.00013478 0.00000000
|
|
48 0.00000000 1.40723760 0.00000000 0.00000000 -0.35932660
|
|
49 0.00000000 -0.00046760 0.00000000 0.00000000 -0.00158604
|
|
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
51 0.00000010 0.00000000 -0.00000019 0.00003563 0.00000000
|
|
52 0.00000000 -0.00046760 0.00000000 0.00000000 -0.00158604
|
|
53 -0.00000019 0.00000000 -0.00003563 -0.00000019 0.00000000
|
|
54 0.00000000 -0.00087086 0.00000000 0.00000000 -0.00081384
|
|
55 0.00000000 -0.00870988 0.00000000 0.00000000 -0.00632762
|
|
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
57 -0.00000013 0.00000000 0.00000079 -0.00015067 0.00000000
|
|
58 0.00000000 -0.00870988 0.00000000 0.00000000 -0.00632762
|
|
59 0.00000024 0.00000000 0.00015067 0.00000079 0.00000000
|
|
60 0.00000000 -0.00664432 0.00000000 0.00000000 -0.00974516
|
|
61 0.49401114 0.00000000 0.00007779 -0.01483399 0.00000000
|
|
62 -0.42129907 0.00000000 0.00663396 0.00003479 0.00000000
|
|
63 0.00000000 0.44607138 0.00000000 0.00000000 -0.09317892
|
|
64 0.22092850 0.00000000 0.00003479 -0.00663396 0.00000000
|
|
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
66 0.22092854 0.00000000 0.00003475 -0.00662716 0.00000000
|
|
67 -0.94205336 0.00000000 0.01483399 0.00007779 0.00000000
|
|
68 0.00000000 0.44607138 0.00000000 0.00000000 -0.09317892
|
|
69 -0.42129915 0.00000000 0.00662716 0.00003475 0.00000000
|
|
70 0.00000000 0.99735636 0.00000000 0.00000000 -0.20820339
|
|
11 12 13 14 15
|
|
1 0.04073506 2.99247199 0.09231510 0.00000000 0.00000000
|
|
2 0.00181384 1.28476965 0.13839478 0.00000000 0.00000000
|
|
3 0.03251290 -6.68984339 -0.43466395 0.00000000 0.00000000
|
|
4 -0.13045994 0.59478566 0.15999599 0.00000000 0.00000000
|
|
5 0.00000000 0.00000000 0.00000000 -0.05604500 -0.02811148
|
|
6 0.00000000 0.00000000 0.00000000 -0.02811148 0.05604500
|
|
7 0.01380857 -0.01076817 -0.75223749 0.00000000 0.00000000
|
|
8 0.00000000 0.00000000 0.00000000 0.21089252 0.10578110
|
|
9 0.00000000 0.00000000 0.00000000 0.10578110 -0.21089252
|
|
10 -0.05408123 0.04011133 2.83082108 0.00000000 0.00000000
|
|
11 0.00000000 0.00000000 0.00000000 -0.03706082 -0.01858925
|
|
12 0.00000000 0.00000000 0.00000000 -0.01858925 0.03706082
|
|
13 -0.08770264 0.00652796 -0.49715861 0.00000000 0.00000000
|
|
14 0.00173249 0.06291128 -0.00107690 0.00000000 0.00000000
|
|
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
16 0.00000000 0.00000000 0.00000000 0.00014350 0.00007198
|
|
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25 0.00000000 0.00000000 0.00000000 0.00000000 0.00015126
|
|
26 0.00000000 0.00000000 -0.00003253 -0.00022223 0.00000000
|
|
27 0.00000000 0.00000000 -0.00009938 0.00001455 0.00000000
|
|
28 0.00000000 0.00000001 0.00000000 0.00000000 -0.00151026
|
|
29 0.00000000 0.00000000 -0.00001455 -0.00009938 0.00000000
|
|
30 -0.00000001 0.00000000 0.00000000 0.00000000 0.00000000
|
|
31 0.00000000 0.00000000 -0.00001457 -0.00009949 0.00000000
|
|
32 0.00000000 0.00000000 -0.00022223 0.00003253 0.00000000
|
|
33 0.00000000 -0.00000001 0.00000000 0.00000000 -0.00151026
|
|
34 0.00000000 0.00000000 -0.00009949 0.00001457 0.00000000
|
|
35 0.00000000 0.00000000 0.00000000 0.00000000 -0.00341422
|
|
36 0.00000000 0.00000000 0.00000000 0.00000000 -0.01890968
|
|
37 0.00000000 0.00000000 0.00000000 0.00000000 0.00916891
|
|
38 0.00000000 0.00000000 0.00000000 0.00000000 0.00311177
|
|
39 0.00000000 0.00000000 0.00000000 0.00000000 0.00978510
|
|
40 0.00000000 0.00000000 -0.00000054 -0.00000370 0.00000000
|
|
41 0.00000000 0.00000000 -0.00000370 0.00000054 0.00000000
|
|
42 0.00000000 0.00000000 0.00000000 0.00000000 -0.00379397
|
|
43 0.00000000 0.00000000 0.00000185 0.00001264 0.00000000
|
|
44 0.00000000 0.00000000 0.00001264 -0.00000185 0.00000000
|
|
45 0.00000000 0.00000000 0.00000000 0.00000000 0.00964661
|
|
46 0.00000000 0.00000000 -0.00000010 -0.00000070 0.00000000
|
|
47 0.00000000 0.00000000 -0.00000070 0.00000010 0.00000000
|
|
48 0.00000000 0.00000000 0.00000000 0.00000000 -0.00265988
|
|
49 -0.00373907 1.05984137 -0.00000001 -0.00000000 0.61165167
|
|
50 -1.22379940 -0.00431751 -0.00000000 0.00000001 0.00000000
|
|
51 0.00000001 0.00000000 0.17726482 1.21090082 0.00000000
|
|
52 0.00373907 -1.05984137 0.00000001 0.00000000 0.61165167
|
|
53 -0.00000000 0.00000001 1.21090082 -0.17726482 0.00000000
|
|
54 0.00000000 0.00000000 0.00000000 0.00000000 -1.22409269
|
|
55 0.00182175 -0.51637699 0.00000000 0.00000000 -0.29783646
|
|
56 0.59626079 0.00210358 0.00000000 -0.00000000 0.00000000
|
|
57 -0.00000000 -0.00000000 -0.08636715 -0.58997635 0.00000000
|
|
58 -0.00182175 0.51637699 -0.00000000 -0.00000000 -0.29783646
|
|
59 0.00000000 -0.00000000 -0.58997635 0.08636715 0.00000000
|
|
60 0.00000000 0.00000000 0.00000000 0.00000000 0.59690565
|
|
61 0.00000000 0.00000000 -0.00000088 -0.00000602 0.00000000
|
|
62 0.00000000 0.00000000 -0.00000269 0.00000039 0.00000000
|
|
63 0.00000000 -0.00000073 0.00000000 0.00000000 -0.00148751
|
|
64 0.00000000 0.00000000 -0.00000039 -0.00000269 0.00000000
|
|
65 0.00000085 0.00000000 0.00000000 0.00000000 0.00000000
|
|
66 0.00000000 0.00000000 -0.00000061 -0.00000417 0.00000000
|
|
67 0.00000000 0.00000000 -0.00000602 0.00000088 0.00000000
|
|
68 -0.00000000 0.00000073 0.00000000 0.00000000 -0.00148751
|
|
69 0.00000000 0.00000000 -0.00000417 0.00000061 0.00000000
|
|
70 0.00000000 0.00000000 0.00000000 0.00000000 -0.00350534
|
|
56 57 58 59 60
|
|
1 0.00000000 0.00000000 0.00000000 0.00000000 -0.01975629
|
|
2 0.00000000 0.00000000 0.00000000 0.00000000 0.00957882
|
|
3 0.00000000 0.00000000 0.00000000 0.00000000 0.00335422
|
|
4 0.00000000 0.00000000 0.00000000 0.00000000 0.01009859
|
|
5 0.00000000 0.00000000 -0.00000181 0.00000399 0.00000000
|
|
6 0.00000000 0.00000000 -0.00000399 -0.00000181 0.00000000
|
|
7 0.00000000 0.00000000 0.00000000 0.00000000 0.00375918
|
|
8 0.00000000 0.00000000 0.00000622 -0.00001369 0.00000000
|
|
9 0.00000000 0.00000000 0.00001369 0.00000622 0.00000000
|
|
10 0.00000000 0.00000000 0.00000000 0.00000000 -0.00956750
|
|
11 0.00000000 0.00000000 -0.00000045 0.00000099 0.00000000
|
|
12 0.00000000 0.00000000 -0.00000099 -0.00000045 0.00000000
|
|
13 0.00000000 0.00000000 0.00000000 0.00000000 0.00262057
|
|
14 -0.00137338 -1.05949940 0.00000001 0.00000000 0.61142053
|
|
15 -1.22340453 0.00158585 -0.00000000 0.00000000 0.00000000
|
|
16 0.00000000 -0.00000000 -0.50614805 1.11379319 0.00000000
|
|
17 0.00137338 1.05949940 -0.00000001 -0.00000000 0.61142053
|
|
18 0.00000000 -0.00000001 -1.11379319 -0.50614805 0.00000000
|
|
19 0.00000000 0.00000000 0.00000000 0.00000000 -1.22371335
|
|
20 0.00066609 0.51385394 -0.00000000 -0.00000000 -0.29635718
|
|
21 0.59334742 -0.00076913 0.00000000 -0.00000000 0.00000000
|
|
22 -0.00000000 0.00000000 0.24548022 -0.54018622 0.00000000
|
|
23 -0.00066609 -0.51385394 0.00000000 0.00000000 -0.29635718
|
|
24 -0.00000000 0.00000000 0.54018622 0.24548022 0.00000000
|
|
25 0.00000000 0.00000000 0.00000000 0.00000000 0.59399851
|
|
26 0.00000000 0.00000000 -0.00000291 0.00000641 0.00000000
|
|
27 0.00000000 0.00000000 -0.00000287 -0.00000130 0.00000000
|
|
28 -0.00000000 -0.00000080 0.00000000 0.00000000 0.00148195
|
|
29 0.00000000 0.00000000 -0.00000130 0.00000287 0.00000000
|
|
30 -0.00000093 0.00000000 0.00000000 0.00000000 0.00000000
|
|
31 0.00000000 0.00000000 -0.00000201 0.00000442 0.00000000
|
|
32 0.00000000 0.00000000 -0.00000641 -0.00000291 0.00000000
|
|
33 0.00000000 0.00000080 0.00000000 0.00000000 0.00148195
|
|
34 0.00000000 0.00000000 -0.00000442 -0.00000201 0.00000000
|
|
35 0.00000000 0.00000000 0.00000000 0.00000000 0.00348686
|
|
36 0.00000000 0.00000000 0.00000000 0.00000000 0.20720809
|
|
37 0.00000000 0.00000000 0.00000000 0.00000000 -0.09312200
|
|
38 0.00000000 0.00000000 0.00000000 0.00000000 -0.06467438
|
|
39 0.00000000 0.00000000 0.00000000 0.00000000 -0.08270218
|
|
40 0.00000000 0.00000000 -0.00012088 0.00026600 0.00000000
|
|
41 0.00000000 0.00000000 -0.00026600 -0.00012088 0.00000000
|
|
42 0.00000000 0.00000000 0.00000000 0.00000000 0.00424053
|
|
43 0.00000000 0.00000000 0.00024931 -0.00054861 0.00000000
|
|
44 0.00000000 0.00000000 0.00054861 0.00024931 0.00000000
|
|
45 0.00000000 0.00000000 0.00000000 0.00000000 -0.00908248
|
|
46 0.00000000 0.00000000 -0.00006805 0.00014975 0.00000000
|
|
47 0.00000000 0.00000000 -0.00014975 -0.00006805 0.00000000
|
|
48 0.00000000 0.00000000 0.00000000 0.00000000 0.00248999
|
|
49 0.00000000 0.00000171 0.00000000 0.00000000 0.00143934
|
|
50 0.00000198 -0.00000000 0.00000000 0.00000000 0.00000000
|
|
51 0.00000000 0.00000000 -0.00002052 0.00004515 0.00000000
|
|
52 -0.00000000 -0.00000171 0.00000000 0.00000000 0.00143934
|
|
53 0.00000000 0.00000000 -0.00004515 -0.00002052 0.00000000
|
|
54 0.00000000 0.00000000 0.00000000 0.00000000 0.00672476
|
|
55 -0.00000000 -0.00000087 0.00000000 0.00000000 0.00020604
|
|
56 -0.00000100 0.00000000 0.00000000 0.00000000 0.00000000
|
|
57 0.00000000 0.00000000 0.00001030 -0.00002266 0.00000000
|
|
58 0.00000000 0.00000087 0.00000000 0.00000000 0.00020604
|
|
59 0.00000000 0.00000000 0.00002266 0.00001030 0.00000000
|
|
60 0.00000000 0.00000000 0.00000000 0.00000000 -0.00244460
|
|
61 0.00000000 0.00000000 -0.00007619 0.00016765 0.00000000
|
|
62 0.00000000 0.00000000 -0.00007498 -0.00003407 0.00000000
|
|
63 0.00000000 0.00000002 0.00000000 0.00000000 0.00127008
|
|
64 0.00000000 0.00000000 -0.00003407 0.00007498 0.00000000
|
|
65 0.00000002 0.00000000 0.00000000 0.00000000 0.00000000
|
|
66 0.00000000 0.00000000 -0.00003416 0.00007518 0.00000000
|
|
67 0.00000000 0.00000000 -0.00016765 -0.00007619 0.00000000
|
|
68 0.00000000 -0.00000002 0.00000000 0.00000000 0.00127008
|
|
69 0.00000000 0.00000000 -0.00007518 -0.00003416 0.00000000
|
|
70 0.00000000 0.00000000 0.00000000 0.00000000 0.00287741
|
|
61 62 63 64 65
|
|
1 0.45644440 10.43361063 0.00000000 0.00000000 10.32751408
|
|
2 -0.11767861 -2.40847696 0.00000000 0.00000000 -2.28512676
|
|
3 -0.25964524 -6.80488916 0.00000000 0.00000000 -6.88628659
|
|
4 -0.15666202 -2.79625356 0.00000000 0.00000000 -2.70401422
|
|
5 0.00000000 0.00000000 -0.02310635 0.01458068 0.00000000
|
|
6 0.00000000 0.00000000 -0.01458068 -0.02310635 0.00000000
|
|
7 0.14598611 0.13193323 0.00000000 0.00000000 -0.43411156
|
|
8 0.00000000 0.00000000 0.16033710 -0.10117669 0.00000000
|
|
9 0.00000000 0.00000000 0.10117669 0.16033710 0.00000000
|
|
10 -1.15924849 -0.92803492 0.00000000 0.00000000 2.96923521
|
|
11 0.00000000 0.00000000 -0.01119891 0.00706679 0.00000000
|
|
12 0.00000000 0.00000000 -0.00706679 -0.01119891 0.00000000
|
|
13 0.05713376 0.06426752 0.00000000 0.00000000 -0.21115212
|
|
14 -0.02147147 -0.40173155 0.00000000 0.00000000 -0.42155658
|
|
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
16 0.00000000 0.00000000 -0.00010112 0.00006381 0.00000000
|
|
17 -0.02147147 -0.40173155 0.00000000 0.00000000 -0.42155658
|
|
18 0.00000000 0.00000000 -0.00006381 -0.00010112 0.00000000
|
|
19 -0.00602200 -0.40162532 0.00000000 0.00000000 -0.42329219
|
|
20 0.02919661 0.66263616 0.00000000 0.00000000 0.68262055
|
|
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
22 0.00000000 0.00000000 0.00007940 -0.00005010 0.00000000
|
|
23 0.02919661 0.66263616 0.00000000 0.00000000 0.68262055
|
|
24 0.00000000 0.00000000 0.00005010 0.00007940 0.00000000
|
|
25 0.01578478 0.66266098 0.00000000 0.00000000 0.68401525
|
|
26 0.00000000 0.00000000 -0.09074475 0.05726220 0.00000000
|
|
27 0.00000000 0.00000000 -0.02560843 -0.04058229 0.00000000
|
|
28 0.30296507 0.23542451 0.00000000 0.00000000 -0.74938447
|
|
29 0.00000000 0.00000000 -0.04058229 0.02560843 0.00000000
|
|
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
31 0.00000000 0.00000000 -0.04057292 0.02560252 0.00000000
|
|
32 0.00000000 0.00000000 -0.05726220 -0.09074475 0.00000000
|
|
33 0.30296507 0.23542451 0.00000000 0.00000000 -0.74938447
|
|
34 0.00000000 0.00000000 -0.02560252 -0.04057292 0.00000000
|
|
35 0.67503730 0.52649364 0.00000000 0.00000000 -1.67549457
|
|
36 14.74997875 -0.39434296 0.00000000 0.00000000 0.30257593
|
|
37 -3.34676054 0.07989802 0.00000000 0.00000000 -0.06527683
|
|
38 -9.73864513 0.28835964 0.00000000 0.00000000 -0.19159070
|
|
39 -3.90811596 0.08076528 0.00000000 0.00000000 -0.09718635
|
|
40 0.00000000 0.00000000 -1.16319976 0.73400796 0.00000000
|
|
41 0.00000000 0.00000000 -0.73400796 -1.16319976 0.00000000
|
|
42 0.01706320 -0.94001571 0.00000000 0.00000000 0.90241477
|
|
43 0.00000000 0.00000000 7.68180541 -4.84741015 0.00000000
|
|
44 0.00000000 0.00000000 4.84741015 7.68180541 0.00000000
|
|
45 -0.12270426 6.33109518 0.00000000 0.00000000 -5.84347403
|
|
46 0.00000000 0.00000000 -0.56878002 0.35891433 0.00000000
|
|
47 0.00000000 0.00000000 -0.35891433 -0.56878002 0.00000000
|
|
48 0.00761205 -0.44997884 0.00000000 0.00000000 0.45199722
|
|
49 -0.58176311 0.01346800 0.00000000 0.00000000 -0.01753872
|
|
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
51 0.00000000 0.00000000 0.00000170 -0.00000108 0.00000000
|
|
52 -0.58176311 0.01346800 0.00000000 0.00000000 -0.01753872
|
|
53 0.00000000 0.00000000 0.00000108 0.00000170 0.00000000
|
|
54 -0.58247368 0.02298930 0.00000000 0.00000000 -0.00684827
|
|
55 0.96314639 -0.02629139 0.00000000 0.00000000 0.02341462
|
|
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
57 0.00000000 0.00000000 -0.00000136 0.00000086 0.00000000
|
|
58 0.96314639 -0.02629139 0.00000000 0.00000000 0.02341462
|
|
59 0.00000000 0.00000000 -0.00000086 -0.00000136 0.00000000
|
|
60 0.96377025 -0.03472642 0.00000000 0.00000000 0.01382322
|
|
61 0.00000000 0.00000000 -4.30669268 2.71763013 0.00000000
|
|
62 0.00000000 0.00000000 -1.21536114 -1.92601152 0.00000000
|
|
63 0.03140537 -1.59536801 0.00000000 0.00000000 1.45723229
|
|
64 0.00000000 0.00000000 -1.92601152 1.21536114 0.00000000
|
|
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
66 0.00000000 0.00000000 -1.92601142 1.21536108 0.00000000
|
|
67 0.00000000 0.00000000 -2.71763013 -4.30669268 0.00000000
|
|
68 0.03140537 -1.59536801 0.00000000 0.00000000 1.45723229
|
|
69 0.00000000 0.00000000 -1.21536108 -1.92601142 0.00000000
|
|
70 0.07011065 -3.56582026 0.00000000 0.00000000 3.26025022
|
|
66 67 68 69 70
|
|
1 0.00000000 0.00000000 -2.44359208 48.20865691 59.51211843
|
|
2 0.00000000 0.00000000 0.50704387 -23.38965953 -28.82773863
|
|
3 0.00000000 0.00000000 1.68346685 -28.34452336 -35.14355135
|
|
4 0.00000000 0.00000000 0.61218602 -13.61718962 -16.67496288
|
|
5 -0.28286319 -1.32763281 0.00000000 0.00000000 0.00000000
|
|
6 -1.32763281 0.28286319 0.00000000 0.00000000 0.00000000
|
|
7 0.00000000 0.00000000 -1.28429675 -0.08160795 0.09167546
|
|
8 1.88162752 8.83151487 0.00000000 0.00000000 0.00000000
|
|
9 8.83151487 -1.88162752 0.00000000 0.00000000 0.00000000
|
|
10 0.00000000 0.00000000 8.44137815 0.30389547 -0.34203476
|
|
11 -0.13914222 -0.65307112 0.00000000 0.00000000 0.00000000
|
|
12 -0.65307112 0.13914222 0.00000000 0.00000000 0.00000000
|
|
13 0.00000000 0.00000000 -0.63717711 -0.06659247 0.07197826
|
|
14 0.00000000 0.00000000 0.10640887 3.12322793 3.85767967
|
|
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
16 0.00000065 0.00000306 0.00000000 0.00000000 0.00000000
|
|
17 0.00000000 0.00000000 0.10640887 3.12322793 3.85767967
|
|
18 0.00000306 -0.00000065 0.00000000 0.00000000 0.00000000
|
|
19 0.00000000 0.00000000 0.11133968 3.13079795 3.85026919
|
|
20 0.00000000 0.00000000 -0.16928197 2.90931336 3.60018427
|
|
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
22 -0.00000051 -0.00000239 0.00000000 0.00000000 0.00000000
|
|
23 0.00000000 0.00000000 -0.16928197 2.90931336 3.60018427
|
|
24 -0.00000239 0.00000051 0.00000000 0.00000000 0.00000000
|
|
25 0.00000000 0.00000000 -0.17358478 2.89657766 3.61259190
|
|
26 -1.05554240 -4.95424217 0.00000000 0.00000000 0.00000000
|
|
27 -2.21560446 0.47205291 0.00000000 0.00000000 0.00000000
|
|
28 0.00000000 0.00000000 -2.11165444 -0.05970874 0.06772465
|
|
29 -0.47205291 -2.21560446 0.00000000 0.00000000 0.00000000
|
|
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
31 -0.47205299 -2.21560481 0.00000000 0.00000000 0.00000000
|
|
32 -4.95424217 1.05554240 0.00000000 0.00000000 0.00000000
|
|
33 0.00000000 0.00000000 -2.11165444 -0.05970874 0.06772465
|
|
34 -2.21560481 0.47205299 0.00000000 0.00000000 0.00000000
|
|
35 0.00000000 0.00000000 -4.72254247 -0.13570737 0.15355414
|
|
36 0.00000000 0.00000000 2.08173486 59.40905661 -48.33164496
|
|
37 0.00000000 0.00000000 -0.38759540 -28.81505720 23.40482350
|
|
38 0.00000000 0.00000000 -1.50687909 -34.96212564 28.56729639
|
|
39 0.00000000 0.00000000 -0.49064890 -16.75298044 13.51965706
|
|
40 0.00678523 0.03184684 0.00000000 0.00000000 0.00000000
|
|
41 0.03184684 -0.00678523 0.00000000 0.00000000 0.00000000
|
|
42 0.00000000 0.00000000 -0.47780285 0.06099686 0.10646675
|
|
43 -0.04322334 -0.20287094 0.00000000 0.00000000 0.00000000
|
|
44 -0.20287094 0.04322334 0.00000000 0.00000000 0.00000000
|
|
45 0.00000000 0.00000000 3.00342334 -0.22698613 -0.39706275
|
|
46 0.00336084 0.01577429 0.00000000 0.00000000 0.00000000
|
|
47 0.01577429 -0.00336084 0.00000000 0.00000000 0.00000000
|
|
48 0.00000000 0.00000000 -0.24039910 0.05036023 0.08411484
|
|
49 0.00000000 0.00000000 -0.10111407 3.84952377 -3.13348561
|
|
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
51 0.00002379 0.00011166 0.00000000 0.00000000 0.00000000
|
|
52 0.00000000 0.00000000 -0.10111407 3.84952377 -3.13348561
|
|
53 0.00011166 -0.00002379 0.00000000 0.00000000 0.00000000
|
|
54 0.00000000 0.00000000 -0.10659133 3.85540125 -3.12468703
|
|
55 0.00000000 0.00000000 0.15758345 3.58741617 -2.92558526
|
|
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
57 -0.00001908 -0.00008955 0.00000000 0.00000000 0.00000000
|
|
58 0.00000000 0.00000000 0.15758345 3.58741617 -2.92558526
|
|
59 -0.00008955 0.00001908 0.00000000 0.00000000 0.00000000
|
|
60 0.00000000 0.00000000 0.16232196 3.57750751 -2.94034142
|
|
61 0.02403823 0.11282466 0.00000000 0.00000000 0.00000000
|
|
62 0.05045672 -0.01075022 0.00000000 0.00000000 0.00000000
|
|
63 0.00000000 0.00000000 -0.74415608 0.04448731 0.07852067
|
|
64 0.01075022 0.05045672 0.00000000 0.00000000 0.00000000
|
|
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
66 0.01075255 0.05046766 0.00000000 0.00000000 0.00000000
|
|
67 0.11282466 -0.02403823 0.00000000 0.00000000 0.00000000
|
|
68 0.00000000 0.00000000 -0.74415608 0.04448731 0.07852067
|
|
69 0.05046766 -0.01075255 0.00000000 0.00000000 0.00000000
|
|
70 0.00000000 0.00000000 -1.66475408 0.10118829 0.17810012
|
|
|
|
-----------------------------------------
|
|
UHF spin-down orbital coefficients
|
|
-----------------------------------------
|
|
1 2 3 4 5
|
|
1 -1.01080795 -0.02634481 0.06402989 -0.04946678 0.00000000
|
|
2 0.00495596 0.00960295 0.23086441 -0.05890182 0.00000000
|
|
3 0.00754874 -0.12157967 -2.51083153 0.60447098 0.00000000
|
|
4 0.00270961 0.08721312 1.94143942 -0.47686207 0.00000000
|
|
5 0.00000000 0.00000000 0.00000000 0.00000000 -0.61300162
|
|
6 0.00000000 0.00000000 0.00000000 0.00000000 -0.39812612
|
|
7 0.00000599 0.02248779 0.00374120 0.18372546 0.00000000
|
|
8 0.00000000 0.00000000 0.00000000 0.00000000 2.21279586
|
|
9 0.00000000 0.00000000 0.00000000 0.00000000 1.43714437
|
|
10 -0.00002196 -0.08098296 -0.01352643 -0.66383022 0.00000000
|
|
11 0.00000000 0.00000000 0.00000000 0.00000000 -1.25568820
|
|
12 0.00000000 0.00000000 0.00000000 0.00000000 -0.81553172
|
|
13 0.00000026 0.03909293 0.00637586 0.34714418 0.00000000
|
|
14 -0.00071905 0.00136199 0.02329812 -0.00494110 0.00000000
|
|
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
16 0.00000000 0.00000000 0.00000000 0.00000000 0.00000018
|
|
17 -0.00071905 0.00136199 0.02329812 -0.00494110 0.00000000
|
|
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6 7 8 9 10
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2 0.00000000 0.00820157 0.00000000 0.00000000 -0.00470494
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3 0.00000000 -0.06537813 0.00000000 0.00000000 0.08392116
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4 0.00000000 0.03665760 0.00000000 0.00000000 -0.31454573
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5 -0.39812612 0.00000000 0.00958072 -0.00392077 0.00000000
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6 0.61300162 0.00000000 -0.00392077 -0.00958072 0.00000000
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7 0.00000000 0.68538129 0.00000000 0.00000000 -0.14520846
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8 1.43714437 0.00000000 -0.03447063 0.01410659 0.00000000
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9 -2.21279586 0.00000000 0.01410659 0.03447063 0.00000000
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19 0.00000000 0.00087086 0.00000000 0.00000000 0.00081384
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23 0.00000000 0.00870988 0.00000000 0.00000000 0.00632762
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27 0.39895464 0.00000000 -0.00251263 -0.00613982 0.00000000
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28 0.00000000 0.44607138 0.00000000 0.00000000 -0.09317892
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29 -0.25910904 0.00000000 0.00613982 -0.00251263 0.00000000
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31 -0.25910910 0.00000000 0.00613352 -0.00251005 0.00000000
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32 0.89208970 0.00000000 -0.00561841 -0.01372905 0.00000000
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33 0.00000000 0.44607138 0.00000000 0.00000000 -0.09317892
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34 0.39895472 0.00000000 -0.00251005 -0.00613352 0.00000000
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35 0.00000000 0.99735636 0.00000000 0.00000000 -0.20820339
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36 0.00000000 0.08631774 0.00000000 0.00000000 -0.04559200
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37 0.00000000 -0.08439821 0.00000000 0.00000000 0.02784522
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38 0.00000000 0.65016105 0.00000000 0.00000000 -0.19815687
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39 0.00000000 -0.54580299 0.00000000 0.00000000 0.20420329
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40 -0.00923430 0.00000000 -0.73626268 0.30130454 0.00000000
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41 0.01421821 0.00000000 0.30130454 0.73626268 0.00000000
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42 0.00000000 -0.23985560 0.00000000 0.00000000 -0.74713731
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44 -0.05176712 0.00000000 -1.09743963 -2.68168492 0.00000000
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45 0.00000000 0.87343327 0.00000000 0.00000000 2.72130046
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46 -0.01593723 0.00000000 -1.43479441 0.58716825 0.00000000
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47 0.02453882 0.00000000 0.58716825 1.43479441 0.00000000
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48 0.00000000 -0.42255318 0.00000000 0.00000000 -1.48023194
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49 0.00000000 -0.00358217 0.00000000 0.00000000 0.00049347
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51 -0.00001781 0.00000000 0.00000077 -0.00000032 0.00000000
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52 0.00000000 -0.00358217 0.00000000 0.00000000 0.00049347
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53 0.00002743 0.00000000 -0.00000032 -0.00000077 0.00000000
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54 0.00000000 -0.00410391 0.00000000 0.00000000 0.00095441
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55 0.00000000 -0.06026369 0.00000000 0.00000000 0.01610025
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56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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57 0.00007171 0.00000000 -0.00000387 0.00000158 0.00000000
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58 0.00000000 -0.06026369 0.00000000 0.00000000 0.01610025
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59 -0.00011041 0.00000000 0.00000158 0.00000387 0.00000000
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60 0.00000000 -0.05812511 0.00000000 0.00000000 0.01402179
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61 -0.01358223 0.00000000 -1.07401186 0.43952337 0.00000000
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62 0.00935249 0.00000000 0.19656083 0.48031271 0.00000000
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63 0.00000000 -0.15751066 0.00000000 0.00000000 -0.48690001
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64 -0.00607416 0.00000000 -0.48031271 0.19656083 0.00000000
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65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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66 -0.00607751 0.00000000 -0.48031264 0.19656080 0.00000000
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67 0.02091279 0.00000000 0.43952337 1.07401186 0.00000000
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68 0.00000000 -0.15751066 0.00000000 0.00000000 -0.48690001
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69 0.00935764 0.00000000 0.19656080 0.48031264 0.00000000
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70 0.00000000 -0.35230349 0.00000000 0.00000000 -1.08865096
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11 12 13 14 15
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1 2.89647716 0.09214822 -0.01216634 0.00000000 0.00000000
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2 1.31045207 0.05509424 -0.01781463 0.00000000 0.00000000
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3 -6.77546858 -0.32037401 0.05137612 0.00000000 0.00000000
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4 0.72642674 0.14485199 -0.01340474 0.00000000 0.00000000
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5 0.00000000 0.00000000 0.00000000 -1.75382472 1.41398012
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6 0.00000000 0.00000000 0.00000000 -1.41398012 -1.75382472
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7 -0.01112785 -0.05636428 2.13175904 0.00000000 0.00000000
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8 0.00000000 0.00000000 0.00000000 6.65976980 -5.36928348
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9 0.00000000 0.00000000 0.00000000 5.36928348 6.65976980
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10 0.04177883 0.21493454 -8.09341021 0.00000000 0.00000000
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11 0.00000000 0.00000000 0.00000000 -1.27149970 1.02511686
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12 0.00000000 0.00000000 0.00000000 -1.02511686 -1.27149970
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13 0.00404976 0.03736097 1.54774111 0.00000000 0.00000000
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14 0.06036616 0.00076392 -0.00050424 0.00000000 0.00000000
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15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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16 0.00000000 0.00000000 0.00000000 0.00000494 -0.00000398
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17 0.06036616 0.00076392 -0.00050424 0.00000000 0.00000000
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18 0.00000000 0.00000000 0.00000000 0.00000398 0.00000494
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19 0.06081316 0.00541305 0.00122903 0.00000000 0.00000000
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20 0.97033513 0.04854018 -0.00111912 0.00000000 0.00000000
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21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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22 0.00000000 0.00000000 0.00000000 -0.00003455 0.00002785
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23 0.97033513 0.04854018 -0.00111912 0.00000000 0.00000000
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24 0.00000000 0.00000000 0.00000000 -0.00002785 -0.00003455
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25 0.96798762 0.02290546 -0.01274120 0.00000000 0.00000000
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26 0.00000000 0.00000000 0.00000000 -2.59177881 2.08956099
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27 0.00000000 0.00000000 0.00000000 -0.93448008 -1.15907872
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28 -0.00767019 -0.03859516 1.40902047 0.00000000 0.00000000
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29 0.00000000 0.00000000 0.00000000 -1.15907872 0.93448008
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30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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31 0.00000000 0.00000000 0.00000000 -1.15907906 0.93448036
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32 0.00000000 0.00000000 0.00000000 -2.08956099 -2.59177881
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33 -0.00767019 -0.03859516 1.40902047 0.00000000 0.00000000
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34 0.00000000 0.00000000 0.00000000 -0.93448036 -1.15907906
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35 -0.01722474 -0.08704680 3.15054679 0.00000000 0.00000000
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36 0.04073506 -2.99247199 -0.09231510 0.00000000 0.00000000
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37 0.00181384 -1.28476965 -0.13839478 0.00000000 0.00000000
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38 0.03251290 6.68984339 0.43466395 0.00000000 0.00000000
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39 -0.13045994 -0.59478566 -0.15999599 0.00000000 0.00000000
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40 0.00000000 0.00000000 0.00000000 -0.04881191 0.03935346
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41 0.00000000 0.00000000 0.00000000 -0.03935346 -0.04881191
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42 -0.01380857 -0.01076817 -0.75223749 0.00000000 0.00000000
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43 0.00000000 0.00000000 0.00000000 0.18367503 -0.14808369
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44 0.00000000 0.00000000 0.00000000 0.14808369 0.18367503
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45 0.05408123 0.04011133 2.83082108 0.00000000 0.00000000
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46 0.00000000 0.00000000 0.00000000 -0.03227780 0.02602322
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47 0.00000000 0.00000000 0.00000000 -0.02602322 -0.03227780
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48 0.08770264 0.00652796 -0.49715861 0.00000000 0.00000000
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49 0.00173249 -0.06291128 0.00107690 0.00000000 0.00000000
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50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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51 0.00000000 0.00000000 0.00000000 -0.00012498 0.00010077
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52 0.00173249 -0.06291128 0.00107690 0.00000000 0.00000000
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53 0.00000000 0.00000000 0.00000000 -0.00010077 -0.00012498
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54 -0.00234144 -0.06352280 -0.00125396 0.00000000 0.00000000
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55 -0.00399876 -1.00224574 -0.05153511 0.00000000 0.00000000
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56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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57 0.00000000 0.00000000 0.00000000 0.00076249 -0.00061474
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58 -0.00399876 -1.00224574 -0.05153511 0.00000000 0.00000000
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59 0.00000000 0.00000000 0.00000000 0.00061474 0.00076249
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60 0.01731205 -0.99902744 -0.03733726 0.00000000 0.00000000
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61 0.00000000 0.00000000 0.00000000 -0.07232785 0.05831264
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62 0.00000000 0.00000000 0.00000000 -0.02607820 -0.03234600
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63 -0.01050892 -0.00742870 -0.49841596 0.00000000 0.00000000
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64 0.00000000 0.00000000 0.00000000 -0.03234600 0.02607820
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65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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66 0.00000000 0.00000000 0.00000000 -0.03235388 0.02608456
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67 0.00000000 0.00000000 0.00000000 -0.05831264 -0.07232785
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68 -0.01050892 -0.00742870 -0.49841596 0.00000000 0.00000000
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69 0.00000000 0.00000000 0.00000000 -0.02608456 -0.03235388
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70 -0.02418978 -0.01670775 -1.11463871 0.00000000 0.00000000
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16 17 18 19 20
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1 0.00000000 0.00000000 -0.05186442 0.00000000 0.00000000
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2 0.00000000 0.00000000 -0.14108168 0.00000000 0.00000000
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3 0.00000000 0.00000000 0.37313766 0.00000000 0.00000000
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4 0.00000000 0.00000000 -0.17567118 0.00000000 0.00000000
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5 -0.05433615 -0.02664805 0.00000000 0.00000000 0.00000000
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6 -0.02664805 0.05433615 0.00000000 0.00000000 0.00000000
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7 0.00000000 0.00000000 -0.72715374 0.00000000 0.00000000
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8 0.20727101 0.10165179 0.00000000 0.00000000 0.00000000
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9 0.10165179 -0.20727101 0.00000000 0.00000000 0.00000000
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10 0.00000000 0.00000000 2.77574606 0.00000000 0.00000000
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11 -0.04142748 -0.02031725 0.00000000 0.00000000 0.00000000
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12 -0.02031725 0.04142748 0.00000000 0.00000000 0.00000000
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13 0.00000000 0.00000000 -0.56259649 0.00000000 0.00000000
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14 0.00000000 0.00000000 0.00432737 0.12726146 -0.00029162
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15 0.00000000 0.00000000 0.00000000 -0.00033673 -0.14694887
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16 -0.00022955 -0.00011258 0.00000000 -0.00000000 0.00000000
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17 0.00000000 0.00000000 0.00432737 -0.12726146 0.00029162
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18 -0.00011258 0.00022955 0.00000000 0.00000000 0.00000000
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19 0.00000000 0.00000000 -0.00253112 0.00000000 0.00000000
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20 0.00000000 0.00000000 -0.04566021 -0.93424846 0.00214080
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21 0.00000000 0.00000000 0.00000000 0.00247199 1.07877720
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22 0.00151814 0.00074454 0.00000000 0.00000000 0.00000000
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23 0.00000000 0.00000000 -0.04566021 0.93424846 -0.00214080
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24 0.00074454 -0.00151814 0.00000000 -0.00000000 0.00000000
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25 0.00000000 0.00000000 0.00049829 0.00000000 0.00000000
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26 -0.07999335 -0.03923109 0.00000000 0.00000000 0.00000000
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27 -0.01754468 0.03577411 0.00000000 0.00000000 0.00000000
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28 0.00000000 0.00000000 -0.47849873 0.00000090 -0.00000000
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29 -0.03577411 -0.01754468 0.00000000 0.00000000 0.00000000
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30 0.00000000 0.00000000 0.00000000 -0.00000000 -0.00000104
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31 -0.03576401 -0.01753972 0.00000000 0.00000000 0.00000000
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32 -0.03923109 0.07999335 0.00000000 0.00000000 0.00000000
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33 0.00000000 0.00000000 -0.47849873 -0.00000090 0.00000000
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34 -0.01753972 0.03576401 0.00000000 0.00000000 0.00000000
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35 0.00000000 0.00000000 -1.06967126 0.00000000 0.00000000
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36 0.00000000 0.00000000 0.03588628 0.00000000 0.00000000
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37 0.00000000 0.00000000 0.07652651 0.00000000 0.00000000
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38 0.00000000 0.00000000 -0.21947203 0.00000000 0.00000000
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39 0.00000000 0.00000000 0.09786500 0.00000000 0.00000000
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40 2.05198836 1.00635538 0.00000000 0.00000000 0.00000000
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41 1.00635538 -2.05198836 0.00000000 0.00000000 0.00000000
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42 0.00000000 0.00000000 -2.15821393 0.00000000 0.00000000
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43 -7.75195768 -3.80178779 0.00000000 0.00000000 0.00000000
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44 -3.80178779 7.75195768 0.00000000 0.00000000 0.00000000
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45 0.00000000 0.00000000 8.16036440 0.00000000 0.00000000
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46 1.43371817 0.70313751 0.00000000 0.00000000 0.00000000
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47 0.70313751 -1.43371817 0.00000000 0.00000000 0.00000000
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48 0.00000000 0.00000000 -1.53090091 0.00000000 0.00000000
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49 0.00000000 0.00000000 -0.00227371 0.00000138 -0.00000000
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50 0.00000000 0.00000000 0.00000000 -0.00000000 -0.00000159
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51 -0.00000259 -0.00000127 0.00000000 0.00000000 0.00000000
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52 0.00000000 0.00000000 -0.00227371 -0.00000138 0.00000000
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53 -0.00000127 0.00000259 0.00000000 0.00000000 0.00000000
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54 0.00000000 0.00000000 0.00241990 0.00000000 0.00000000
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55 0.00000000 0.00000000 0.03145494 -0.00000967 0.00000002
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56 0.00000000 0.00000000 0.00000000 0.00000003 0.00001117
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57 0.00001228 0.00000602 0.00000000 0.00000000 0.00000000
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58 0.00000000 0.00000000 0.03145494 0.00000967 -0.00000002
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59 0.00000602 -0.00001228 0.00000000 0.00000000 0.00000000
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60 0.00000000 0.00000000 0.00086672 0.00000000 0.00000000
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61 3.02938230 1.48569808 0.00000000 0.00000000 0.00000000
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62 0.66442438 -1.35478095 0.00000000 0.00000000 0.00000000
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63 0.00000000 0.00000000 -1.42379253 0.00000002 0.00000000
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64 1.35478095 0.66442438 0.00000000 0.00000000 0.00000000
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65 0.00000000 0.00000000 0.00000000 0.00000000 -0.00000003
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66 1.35478091 0.66442436 0.00000000 0.00000000 0.00000000
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67 1.48569808 -3.02938230 0.00000000 0.00000000 0.00000000
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68 0.00000000 0.00000000 -1.42379253 -0.00000002 0.00000000
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69 0.66442436 -1.35478091 0.00000000 0.00000000 0.00000000
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70 0.00000000 0.00000000 -3.18345185 0.00000000 0.00000000
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21 22 23 24 25
|
|
1 0.00000000 0.00000000 0.00125481 0.00000000 0.00000000
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2 0.00000000 0.00000000 0.01183311 0.00000000 0.00000000
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3 0.00000000 0.00000000 -0.02710566 0.00000000 0.00000000
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4 0.00000000 0.00000000 0.01754772 0.00000000 0.00000000
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5 -0.00000498 -0.00000016 0.00000000 0.00000000 0.00000000
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6 0.00000016 -0.00000498 0.00000000 0.00000000 0.00000000
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7 0.00000000 0.00000000 0.03405306 0.00000000 0.00000000
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8 0.00001809 0.00000058 0.00000000 0.00000000 0.00000000
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9 -0.00000058 0.00001809 0.00000000 0.00000000 0.00000000
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10 0.00000000 0.00000000 -0.13107381 0.00000000 0.00000000
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11 -0.00000829 -0.00000026 0.00000000 0.00000000 0.00000000
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|
|
22 0.00000000 0.00000000 0.00000039 -0.00000156 0.00000000
|
|
23 0.96314639 -0.02629139 0.00000000 0.00000000 0.02341462
|
|
24 0.00000000 0.00000000 0.00000156 0.00000039 0.00000000
|
|
25 0.96377025 -0.03472642 0.00000000 0.00000000 0.01382322
|
|
26 0.00000000 0.00000000 -1.22797905 4.94218402 0.00000000
|
|
27 0.00000000 0.00000000 -2.21021188 -0.54916892 0.00000000
|
|
28 -0.03140537 1.59536801 0.00000000 0.00000000 -1.45723229
|
|
29 0.00000000 0.00000000 -0.54916892 2.21021188 0.00000000
|
|
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
31 0.00000000 0.00000000 -0.54916890 2.21021177 0.00000000
|
|
32 0.00000000 0.00000000 -4.94218402 -1.22797905 0.00000000
|
|
33 -0.03140537 1.59536801 0.00000000 0.00000000 -1.45723229
|
|
34 0.00000000 0.00000000 -2.21021177 -0.54916890 0.00000000
|
|
35 -0.07011065 3.56582026 0.00000000 0.00000000 -3.26025022
|
|
36 0.45644440 10.43361063 0.00000000 0.00000000 10.32751408
|
|
37 -0.11767861 -2.40847696 0.00000000 0.00000000 -2.28512676
|
|
38 -0.25964524 -6.80488916 0.00000000 0.00000000 -6.88628659
|
|
39 -0.15666202 -2.79625356 0.00000000 0.00000000 -2.70401422
|
|
40 0.00000000 0.00000000 -0.00658838 0.02651590 0.00000000
|
|
41 0.00000000 0.00000000 -0.02651590 -0.00658838 0.00000000
|
|
42 -0.14598611 -0.13193323 0.00000000 0.00000000 0.43411156
|
|
43 0.00000000 0.00000000 0.04571735 -0.18399628 0.00000000
|
|
44 0.00000000 0.00000000 0.18399628 0.04571735 0.00000000
|
|
45 1.15924849 0.92803492 0.00000000 0.00000000 -2.96923521
|
|
46 0.00000000 0.00000000 -0.00319317 0.01285141 0.00000000
|
|
47 0.00000000 0.00000000 -0.01285141 -0.00319317 0.00000000
|
|
48 -0.05713376 -0.06426752 0.00000000 0.00000000 0.21115212
|
|
49 -0.02147147 -0.40173155 0.00000000 0.00000000 -0.42155658
|
|
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
51 0.00000000 0.00000000 0.00002883 -0.00011605 0.00000000
|
|
52 -0.02147147 -0.40173155 0.00000000 0.00000000 -0.42155658
|
|
53 0.00000000 0.00000000 0.00011605 0.00002883 0.00000000
|
|
54 -0.00602200 -0.40162532 0.00000000 0.00000000 -0.42329219
|
|
55 0.02919661 0.66263616 0.00000000 0.00000000 0.68262055
|
|
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
57 0.00000000 0.00000000 -0.00002264 0.00009112 0.00000000
|
|
58 0.02919661 0.66263616 0.00000000 0.00000000 0.68262055
|
|
59 0.00000000 0.00000000 -0.00009112 -0.00002264 0.00000000
|
|
60 0.01578478 0.66266098 0.00000000 0.00000000 0.68401525
|
|
61 0.00000000 0.00000000 -0.02587430 0.10413496 0.00000000
|
|
62 0.00000000 0.00000000 -0.04657057 -0.01157134 0.00000000
|
|
63 -0.30296507 -0.23542451 0.00000000 0.00000000 0.74938447
|
|
64 0.00000000 0.00000000 -0.01157134 0.04657057 0.00000000
|
|
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
66 0.00000000 0.00000000 -0.01156867 0.04655982 0.00000000
|
|
67 0.00000000 0.00000000 -0.10413496 -0.02587430 0.00000000
|
|
68 -0.30296507 -0.23542451 0.00000000 0.00000000 0.74938447
|
|
69 0.00000000 0.00000000 -0.04655982 -0.01156867 0.00000000
|
|
70 -0.67503730 -0.52649364 0.00000000 0.00000000 1.67549457
|
|
66 67 68 69 70
|
|
1 0.00000000 0.00000000 2.08173486 59.40905654 48.33164505
|
|
2 0.00000000 0.00000000 -0.38759540 -28.81505716 -23.40482355
|
|
3 0.00000000 0.00000000 -1.50687909 -34.96212559 -28.56729645
|
|
4 0.00000000 0.00000000 -0.49064890 -16.75298042 -13.51965708
|
|
5 0.02750200 0.01743275 0.00000000 0.00000000 0.00000000
|
|
6 0.01743275 -0.02750200 0.00000000 0.00000000 0.00000000
|
|
7 0.00000000 0.00000000 0.47780285 -0.06099686 0.10646675
|
|
8 -0.17519338 -0.11105023 0.00000000 0.00000000 0.00000000
|
|
9 -0.11105023 0.17519338 0.00000000 0.00000000 0.00000000
|
|
10 0.00000000 0.00000000 -3.00342334 0.22698613 -0.39706275
|
|
11 0.01362221 0.00863474 0.00000000 0.00000000 0.00000000
|
|
12 0.00863474 -0.01362221 0.00000000 0.00000000 0.00000000
|
|
13 0.00000000 0.00000000 0.24039910 -0.05036023 0.08411484
|
|
14 0.00000000 0.00000000 -0.10111407 3.84952376 3.13348562
|
|
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
16 -0.00009643 -0.00006112 0.00000000 0.00000000 0.00000000
|
|
17 0.00000000 0.00000000 -0.10111407 3.84952376 3.13348562
|
|
18 -0.00006112 0.00009643 0.00000000 0.00000000 0.00000000
|
|
19 0.00000000 0.00000000 -0.10659133 3.85540125 3.12468703
|
|
20 0.00000000 0.00000000 0.15758345 3.58741616 2.92558527
|
|
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
22 0.00007733 0.00004902 0.00000000 0.00000000 0.00000000
|
|
23 0.00000000 0.00000000 0.15758345 3.58741616 2.92558527
|
|
24 0.00004902 -0.00007733 0.00000000 0.00000000 0.00000000
|
|
25 0.00000000 0.00000000 0.16232196 3.57750750 2.94034143
|
|
26 0.09743206 0.06175948 0.00000000 0.00000000 0.00000000
|
|
27 0.02761968 -0.04357294 0.00000000 0.00000000 0.00000000
|
|
28 0.00000000 0.00000000 0.74415608 -0.04448731 0.07852067
|
|
29 0.04357294 0.02761968 0.00000000 0.00000000 0.00000000
|
|
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
31 0.04358239 0.02762567 0.00000000 0.00000000 0.00000000
|
|
32 0.06175948 -0.09743206 0.00000000 0.00000000 0.00000000
|
|
33 0.00000000 0.00000000 0.74415608 -0.04448731 0.07852067
|
|
34 0.02762567 -0.04358239 0.00000000 0.00000000 0.00000000
|
|
35 0.00000000 0.00000000 1.66475408 -0.10118829 0.17810012
|
|
36 0.00000000 0.00000000 -2.44359208 48.20865700 -59.51211835
|
|
37 0.00000000 0.00000000 0.50704387 -23.38965958 28.82773859
|
|
38 0.00000000 0.00000000 1.68346685 -28.34452342 35.14355130
|
|
39 0.00000000 0.00000000 0.61218602 -13.61718965 16.67496286
|
|
40 -1.14650468 -0.72673757 0.00000000 0.00000000 0.00000000
|
|
41 -0.72673757 1.14650468 0.00000000 0.00000000 0.00000000
|
|
42 0.00000000 0.00000000 1.28429675 0.08160795 0.09167546
|
|
43 7.62663668 4.83431381 0.00000000 0.00000000 0.00000000
|
|
44 4.83431381 -7.62663668 0.00000000 0.00000000 0.00000000
|
|
45 0.00000000 0.00000000 -8.44137815 -0.30389547 -0.34203476
|
|
46 -0.56397303 -0.35748688 0.00000000 0.00000000 0.00000000
|
|
47 -0.35748688 0.56397303 0.00000000 0.00000000 0.00000000
|
|
48 0.00000000 0.00000000 0.63717711 0.06659247 0.07197826
|
|
49 0.00000000 0.00000000 0.10640887 3.12322793 -3.85767967
|
|
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
51 -0.00000264 -0.00000167 0.00000000 0.00000000 0.00000000
|
|
52 0.00000000 0.00000000 0.10640887 3.12322793 -3.85767967
|
|
53 -0.00000167 0.00000264 0.00000000 0.00000000 0.00000000
|
|
54 0.00000000 0.00000000 0.11133968 3.13079796 -3.85026918
|
|
55 0.00000000 0.00000000 -0.16928197 2.90931337 -3.60018426
|
|
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
57 0.00000207 0.00000131 0.00000000 0.00000000 0.00000000
|
|
58 0.00000000 0.00000000 -0.16928197 2.90931337 -3.60018426
|
|
59 0.00000131 -0.00000207 0.00000000 0.00000000 0.00000000
|
|
60 0.00000000 0.00000000 -0.17358478 2.89657766 -3.61259190
|
|
61 -4.27833794 -2.71191995 0.00000000 0.00000000 0.00000000
|
|
62 -1.21280747 1.91333089 0.00000000 0.00000000 0.00000000
|
|
63 0.00000000 0.00000000 2.11165444 0.05970874 0.06772465
|
|
64 -1.91333089 -1.21280747 0.00000000 0.00000000 0.00000000
|
|
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
66 -1.91333119 -1.21280766 0.00000000 0.00000000 0.00000000
|
|
67 -2.71191995 4.27833794 0.00000000 0.00000000 0.00000000
|
|
68 0.00000000 0.00000000 2.11165444 0.05970874 0.06772465
|
|
69 -1.21280766 1.91333119 0.00000000 0.00000000 0.00000000
|
|
70 0.00000000 0.00000000 4.72254247 0.13570737 0.15355414
|
|
|
|
---------------------------------------
|
|
UHF spin-up orbital energies
|
|
---------------------------------------
|
|
1
|
|
1 -0.49994016
|
|
2 0.04542742
|
|
3 0.24088128
|
|
4 0.35226773
|
|
5 0.47833829
|
|
6 0.47833829
|
|
7 0.48611195
|
|
8 0.54470363
|
|
9 0.54470363
|
|
10 0.55595882
|
|
11 1.12551660
|
|
12 1.21968554
|
|
13 1.82494166
|
|
14 1.82549810
|
|
15 1.82549810
|
|
16 1.89448050
|
|
17 1.89448050
|
|
18 1.91140935
|
|
19 2.06815004
|
|
20 2.06815004
|
|
21 2.06815122
|
|
22 2.06815122
|
|
23 2.06938089
|
|
24 2.11293824
|
|
25 2.11293824
|
|
26 2.11293836
|
|
27 2.11293836
|
|
28 2.11400525
|
|
29 3.05684149
|
|
30 3.13240282
|
|
31 4.42595593
|
|
32 4.43071871
|
|
33 4.43071871
|
|
34 4.47906752
|
|
35 4.47906752
|
|
36 4.49920811
|
|
37 6.05502217
|
|
38 6.05502217
|
|
39 6.05502298
|
|
40 6.05502298
|
|
41 6.05502340
|
|
42 6.05502340
|
|
43 6.05506177
|
|
44 6.08672844
|
|
45 6.08672844
|
|
46 6.08672926
|
|
47 6.08672926
|
|
48 6.08672960
|
|
49 6.08672960
|
|
50 6.08676712
|
|
51 8.12086598
|
|
52 8.12086598
|
|
53 8.12086670
|
|
54 8.12086670
|
|
55 8.12140555
|
|
56 8.16501306
|
|
57 8.16501306
|
|
58 8.16501361
|
|
59 8.16501361
|
|
60 8.16553911
|
|
61 9.63692605
|
|
62 9.68467453
|
|
63 9.70016617
|
|
64 9.70016617
|
|
65 9.71516947
|
|
66 9.74325515
|
|
67 9.74325515
|
|
68 9.75456876
|
|
69 22.39147767
|
|
70 22.44985247
|
|
|
|
---------------------------------------
|
|
UHF spin-down orbital energies
|
|
---------------------------------------
|
|
1
|
|
1 -0.49994016
|
|
2 0.04542742
|
|
3 0.24088128
|
|
4 0.35226773
|
|
5 0.47833829
|
|
6 0.47833829
|
|
7 0.48611195
|
|
8 0.54470363
|
|
9 0.54470363
|
|
10 0.55595882
|
|
11 1.12551660
|
|
12 1.21968554
|
|
13 1.82494166
|
|
14 1.82549810
|
|
15 1.82549810
|
|
16 1.89448050
|
|
17 1.89448050
|
|
18 1.91140935
|
|
19 2.06815004
|
|
20 2.06815004
|
|
21 2.06815122
|
|
22 2.06815122
|
|
23 2.06938089
|
|
24 2.11293824
|
|
25 2.11293824
|
|
26 2.11293836
|
|
27 2.11293836
|
|
28 2.11400525
|
|
29 3.05684149
|
|
30 3.13240282
|
|
31 4.42595593
|
|
32 4.43071871
|
|
33 4.43071871
|
|
34 4.47906752
|
|
35 4.47906752
|
|
36 4.49920811
|
|
37 6.05502217
|
|
38 6.05502217
|
|
39 6.05502298
|
|
40 6.05502298
|
|
41 6.05502340
|
|
42 6.05502340
|
|
43 6.05506177
|
|
44 6.08672844
|
|
45 6.08672844
|
|
46 6.08672926
|
|
47 6.08672926
|
|
48 6.08672960
|
|
49 6.08672960
|
|
50 6.08676712
|
|
51 8.12086598
|
|
52 8.12086598
|
|
53 8.12086670
|
|
54 8.12086670
|
|
55 8.12140555
|
|
56 8.16501306
|
|
57 8.16501306
|
|
58 8.16501361
|
|
59 8.16501361
|
|
60 8.16553911
|
|
61 9.63692605
|
|
62 9.68467453
|
|
63 9.70016617
|
|
64 9.70016617
|
|
65 9.71516947
|
|
66 9.74325515
|
|
67 9.74325515
|
|
68 9.75456876
|
|
69 22.39147767
|
|
70 22.44985247
|
|
|
|
Total CPU time for UHF = 1.347 seconds
|
|
|
|
|
|
AO to MO transformation... Please be patient
|
|
|
|
Total CPU time for AO to MO transformation = 14.532 seconds
|
|
|
|
|
|
************************************************
|
|
| Configuration Interaction Singles |
|
|
************************************************
|
|
|
|
|
|
-------------------------------------------------------------
|
|
UCIS calculation: spin-conserved manifold
|
|
-------------------------------------------------------------
|
|
| State | Excitation energy (au) | Excitation energy (eV) |
|
|
-------------------------------------------------------------
|
|
| 1 | 0.405670 | 11.038853 |
|
|
| 2 | 0.405819 | 11.042898 |
|
|
| 3 | 0.472099 | 12.846475 |
|
|
| 4 | 0.472639 | 12.861162 |
|
|
| 5 | 0.590041 | 16.055827 |
|
|
| 6 | 0.597265 | 16.252406 |
|
|
| 7 | 0.597265 | 16.252406 |
|
|
| 8 | 0.597862 | 16.268660 |
|
|
| 9 | 0.601404 | 16.365049 |
|
|
| 10 | 0.601404 | 16.365049 |
|
|
| 11 | 0.738793 | 20.103581 |
|
|
| 12 | 0.738879 | 20.105919 |
|
|
| 13 | 0.910001 | 24.762376 |
|
|
| 14 | 0.910122 | 24.765678 |
|
|
| 15 | 0.914950 | 24.897068 |
|
|
| 16 | 0.914950 | 24.897068 |
|
|
| 17 | 0.914954 | 24.897180 |
|
|
| 18 | 0.914954 | 24.897180 |
|
|
| 19 | 1.226634 | 33.378412 |
|
|
| 20 | 1.226641 | 33.378595 |
|
|
-------------------------------------------------------------
|
|
|
|
---------------------------------------------------------------
|
|
Transition dipole moment (au)
|
|
---------------------------------------------------------------
|
|
# X Y Z dip. str. osc. str.
|
|
---------------------------------------------------------------
|
|
1 -0.000000 0.000000 -0.000000 0.000000 0.000000
|
|
2 0.000000 -0.000000 -0.276972 0.076714 0.020755
|
|
3 -0.000000 -0.000000 0.128715 0.016567 0.005214
|
|
4 0.000000 0.000000 -0.000000 0.000000 0.000000
|
|
5 -0.000000 -0.000000 -1.292862 1.671492 0.657499
|
|
6 -0.000000 0.000000 -0.000000 0.000000 0.000000
|
|
7 -0.000000 -0.000000 -0.000000 0.000000 0.000000
|
|
8 -0.000000 -0.000000 -0.000000 0.000000 0.000000
|
|
9 -1.095200 -0.765388 0.000000 1.785282 0.715784
|
|
10 -0.765388 1.095200 -0.000000 1.785282 0.715784
|
|
11 0.000000 0.000000 -0.219776 0.048301 0.023790
|
|
12 0.000000 0.000000 -0.000000 0.000000 0.000000
|
|
13 0.000000 -0.000000 0.000000 0.000000 0.000000
|
|
14 -0.000000 -0.000000 -0.014158 0.000200 0.000122
|
|
15 -0.003580 0.011280 -0.000000 0.000140 0.000085
|
|
16 -0.011280 -0.003580 0.000000 0.000140 0.000085
|
|
17 0.000000 -0.000000 0.000000 0.000000 0.000000
|
|
18 0.000000 0.000000 -0.000000 0.000000 0.000000
|
|
19 0.000000 -0.000000 0.010310 0.000106 0.000087
|
|
20 -0.000000 0.000000 -0.000000 0.000000 0.000000
|
|
---------------------------------------------------------------
|
|
|
|
-------------------------------------------------------------
|
|
Excitation n. 1: 11.038853 eV f = 0.0000 <S**2> = 0.3217
|
|
-------------------------------------------------------------
|
|
1A -> 2A = 0.681113
|
|
1A -> 3A = -0.184112
|
|
1B -> 2B = 0.681113
|
|
1B -> 3B = 0.184112
|
|
|
|
-------------------------------------------------------------
|
|
Excitation n. 2: 11.042898 eV f = 0.0208 <S**2> = 0.3288
|
|
-------------------------------------------------------------
|
|
1A -> 2A = -0.682557
|
|
1A -> 3A = 0.176992
|
|
1B -> 2B = 0.682557
|
|
1B -> 3B = 0.176992
|
|
|
|
-------------------------------------------------------------
|
|
Excitation n. 3: 12.846475 eV f = 0.0052 <S**2> = 0.8970
|
|
-------------------------------------------------------------
|
|
1A -> 2A = 0.174740
|
|
1A -> 3A = 0.677593
|
|
1B -> 2B = -0.174740
|
|
1B -> 3B = 0.677593
|
|
|
|
-------------------------------------------------------------
|
|
Excitation n. 4: 12.861162 eV f = 0.0000 <S**2> = 0.8960
|
|
-------------------------------------------------------------
|
|
1A -> 2A = -0.182743
|
|
1A -> 3A = -0.675767
|
|
1B -> 2B = -0.182743
|
|
1B -> 3B = 0.675767
|
|
|
|
-------------------------------------------------------------
|
|
Excitation n. 5: 16.055827 eV f = 0.6575 <S**2> = 0.9570
|
|
-------------------------------------------------------------
|
|
1A -> 4A = 0.344784
|
|
1A -> 7A = -0.598105
|
|
1A -> 10A = 0.133215
|
|
1B -> 4B = 0.344784
|
|
1B -> 7B = 0.598105
|
|
1B -> 10B = -0.133215
|
|
|
|
-------------------------------------------------------------
|
|
Excitation n. 6: 16.252406 eV f = 0.0000 <S**2> = 1.0002
|
|
-------------------------------------------------------------
|
|
1A -> 5A = 0.599322
|
|
1A -> 6A = 0.373364
|
|
1B -> 5B = -0.562048
|
|
1B -> 6B = -0.427423
|
|
|
|
-------------------------------------------------------------
|
|
Excitation n. 7: 16.252406 eV f = 0.0000 <S**2> = 1.0002
|
|
-------------------------------------------------------------
|
|
1A -> 5A = 0.373364
|
|
1A -> 6A = -0.599322
|
|
1B -> 5B = -0.427423
|
|
1B -> 6B = 0.562048
|
|
|
|
-------------------------------------------------------------
|
|
Excitation n. 8: 16.268660 eV f = 0.0000 <S**2> = 0.9587
|
|
-------------------------------------------------------------
|
|
1A -> 4A = 0.349897
|
|
1A -> 7A = -0.595555
|
|
1A -> 10A = 0.135268
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1B -> 4B = -0.349897
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1B -> 7B = -0.595555
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1B -> 10B = 0.135268
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Excitation n. 9: 16.365049 eV f = 0.7158 <S**2> = 0.9999
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1A -> 5A = -0.700397
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1B -> 5B = -0.705675
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Excitation n. 10: 16.365049 eV f = 0.7158 <S**2> = 0.9999
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1A -> 6A = -0.700397
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1B -> 6B = -0.705675
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Excitation n. 11: 20.103581 eV f = 0.0238 <S**2> = 0.8342
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1A -> 4A = -0.613391
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1A -> 7A = -0.338800
|
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1B -> 4B = -0.613391
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1B -> 7B = 0.338800
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|
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-------------------------------------------------------------
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Excitation n. 12: 20.105919 eV f = 0.0000 <S**2> = 0.8379
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1A -> 4A = -0.610525
|
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1A -> 7A = -0.343178
|
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1B -> 4B = 0.610525
|
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1B -> 7B = -0.343178
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|
|
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Excitation n. 13: 24.762376 eV f = 0.0000 <S**2> = 0.9993
|
|
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|
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1A -> 7A = -0.153423
|
|
1A -> 10A = -0.687033
|
|
1B -> 7B = -0.153423
|
|
1B -> 10B = -0.687033
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|
|
|
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|
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Excitation n. 14: 24.765678 eV f = 0.0001 <S**2> = 0.9963
|
|
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|
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1A -> 7A = -0.150032
|
|
1A -> 10A = -0.687744
|
|
1B -> 7B = 0.150032
|
|
1B -> 10B = 0.687744
|
|
|
|
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|
|
Excitation n. 15: 24.897068 eV f = 0.0001 <S**2> = 1.0001
|
|
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|
|
1A -> 8A = -0.672743
|
|
1A -> 9A = -0.217394
|
|
1B -> 8B = -0.453158
|
|
1B -> 9B = -0.542671
|
|
|
|
-------------------------------------------------------------
|
|
Excitation n. 16: 24.897068 eV f = 0.0001 <S**2> = 1.0001
|
|
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|
|
1A -> 8A = 0.217394
|
|
1A -> 9A = -0.672743
|
|
1B -> 8B = -0.542671
|
|
1B -> 9B = 0.453158
|
|
|
|
-------------------------------------------------------------
|
|
Excitation n. 17: 24.897180 eV f = 0.0000 <S**2> = 0.9999
|
|
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|
|
1A -> 8A = 0.658668
|
|
1A -> 9A = 0.256985
|
|
1B -> 8B = -0.484615
|
|
1B -> 9B = -0.514813
|
|
|
|
-------------------------------------------------------------
|
|
Excitation n. 18: 24.897180 eV f = 0.0000 <S**2> = 0.9999
|
|
-------------------------------------------------------------
|
|
1A -> 8A = -0.256985
|
|
1A -> 9A = 0.658668
|
|
1B -> 8B = -0.514813
|
|
1B -> 9B = 0.484615
|
|
|
|
-------------------------------------------------------------
|
|
Excitation n. 19: 33.378412 eV f = 0.0001 <S**2> = 1.0002
|
|
-------------------------------------------------------------
|
|
1A -> 11A = 0.702157
|
|
1B -> 11B = 0.702157
|
|
|
|
-------------------------------------------------------------
|
|
Excitation n. 20: 33.378595 eV f = 0.0000 <S**2> = 0.9997
|
|
-------------------------------------------------------------
|
|
1A -> 11A = -0.702135
|
|
1B -> 11B = 0.702135
|
|
|
|
Thomas-Reiche-Kuhn sum rule = 2.139206
|
|
|
|
Total CPU time for CIS = 0.006 seconds
|
|
|
|
Total CPU time for QuAcK = 16.563 seconds
|
|
|