2593 lines
185 KiB
Plaintext
2593 lines
185 KiB
Plaintext
207 significant shell pairs computed in 0.000094 seconds
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0
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Computed Electron repulsion integrals Integrals in parallel in 2.716074 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 6.8030140516
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------------------
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Nuclear repulsion energy = 0.1469936696
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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 = 0.755 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 | -0.7868361071 | -0.3903191084 | 1.000000 |
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| 2 | -0.8681427013 | -0.4155907767 | 0.092477 |
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| 3 | -0.9673392522 | -0.5359979571 | 0.066487 |
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| 4 | -0.9957893139 | -0.5937791187 | 0.021903 |
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| 5 | -0.9994110109 | -0.6130572922 | 0.007447 |
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| 6 | -0.9998459992 | -0.6202362031 | 0.003038 |
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| 7 | -0.9999029049 | -0.6230506250 | 0.001224 |
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| 8 | -0.9999109315 | -0.6241664730 | 0.000490 |
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| 9 | -0.9999121174 | -0.6246092210 | 0.000195 |
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| 10 | -0.9999122970 | -0.6247846688 | 0.000078 |
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| 11 | -0.9999123246 | -0.6248540955 | 0.000031 |
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| 12 | -0.9999123288 | -0.6248815369 | 0.000012 |
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| 13 | -0.9999123295 | -0.6248923740 | 0.000005 |
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| 14 | -0.9999123296 | -0.6248966510 | 0.000002 |
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| 15 | -0.9999123296 | -0.6248983382 | 0.000001 |
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| 16 | -0.9999123296 | -0.6248990035 | 0.000000 |
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| 17 | -0.9999123296 | -0.6248992658 | 0.000000 |
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| 18 | -0.9999123296 | -0.6248993693 | 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: -1.2939367506 au
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One-electron a energy: -0.6469683753 au
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One-electron b energy: -0.6469683753 au
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Kinetic energy: 0.9996503068 au
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Kinetic a energy: 0.4998251534 au
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Kinetic b energy: 0.4998251534 au
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Potential energy: -2.2935870574 au
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Potential a energy: -1.1467935287 au
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Potential b energy: -1.1467935287 au
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-------------------------------------------------
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Two-electron energy: 0.1470307514 au
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Two-electron aa energy: -0.0000000000 au
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Two-electron ab energy: 0.1470307514 au
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Two-electron bb energy: -0.0000000000 au
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Hartree energy: 0.7719301206 au
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Hartree aa energy: 0.3124496846 au
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Hartree ab energy: 0.1470307514 au
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Hartree bb energy: 0.3124496846 au
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Exchange energy: -0.6248993693 au
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Exchange a energy: -0.3124496846 au
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Exchange b energy: -0.3124496846 au
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-------------------------------------------------
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Electronic energy: -1.1469059992 au
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Nuclear repulsion: 0.1469936696 au
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UHF energy: -0.9999123296 au
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-------------------------------------------------
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UHF HOMO a energy: -13.603996 eV
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UHF LUMO a energy: 1.250811 eV
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UHF HOMOa-LUMOa gap: 14.854807 eV
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-------------------------------------------------
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UHF HOMO b energy: -13.603996 eV
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UHF LUMO b energy: 1.250811 eV
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UHF HOMOb-LUMOb gap : 14.854807 eV
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-------------------------------------------------
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S (exact) : 1.000000
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S : 2.235291
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<S**2> (exact) : 0.000000
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<S**2> : 0.999132
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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 -1.01078657 0.04564035 -0.05814450 0.06185765 0.00883775
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2 0.00496126 -0.00582357 -0.23410051 0.05852827 -0.00308328
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3 0.00762968 0.10236207 2.52899875 -0.51888335 -0.08687568
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4 0.00269496 -0.06420278 -1.97231518 0.42216642 0.04893642
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5 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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6 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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7 0.00001698 -0.01860221 0.00481735 -0.17569878 -0.64714722
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8 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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9 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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10 -0.00006285 0.06610277 -0.01730298 0.63311798 2.33780005
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11 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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12 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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13 0.00000773 -0.03898280 0.00931429 -0.35689004 -1.28550605
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14 -0.00072089 -0.00123681 -0.02320704 0.00383203 0.00147284
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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 0.00000000
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17 -0.00072089 -0.00123681 -0.02320704 0.00383203 0.00147284
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|
18 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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19 -0.00072082 -0.00108382 -0.02320608 0.00465694 0.00203238
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|
20 -0.00094597 -0.01065555 -0.26724338 0.05646840 0.01105565
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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 0.00000000
|
|
23 -0.00094597 -0.01065555 -0.26724338 0.05646840 0.01105565
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|
24 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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25 -0.00094772 -0.01200323 -0.26715785 0.05129673 0.00938763
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|
26 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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27 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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|
28 0.00001184 -0.01203679 0.00315297 -0.11425642 -0.42200278
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|
29 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
31 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
32 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
33 0.00001184 -0.01203679 0.00315297 -0.11425642 -0.42200278
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34 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
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35 0.00002616 -0.02692411 0.00704145 -0.25555296 -0.94384659
|
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36 -0.00439604 -0.72203241 0.12006939 0.04111936 0.01532985
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37 0.00015739 -0.02043581 -0.01132318 -0.35211511 0.09568760
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38 0.00310715 0.77598721 0.06765587 2.88523352 -0.88570406
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39 -0.00069649 -0.86934802 0.06458348 -1.77289301 0.60828924
|
|
40 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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41 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
42 -0.00007931 0.00043897 0.06484274 0.00936098 0.43777423
|
|
43 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
44 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
45 0.00048435 -0.00158197 -0.23533263 -0.03424898 -1.59462310
|
|
46 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
47 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
48 -0.00011836 0.00108986 0.12367376 0.00525805 0.76883697
|
|
49 -0.00002502 -0.00885271 -0.00110079 -0.02440098 0.00711736
|
|
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
51 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
52 -0.00002502 -0.00885271 -0.00110079 -0.02440098 0.00711736
|
|
53 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
54 -0.00007037 -0.00883896 -0.00060331 -0.02419623 0.00900597
|
|
55 -0.00034068 -0.07856036 -0.00817602 -0.31381373 0.09585634
|
|
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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57 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
58 -0.00034068 -0.07856036 -0.00817602 -0.31381373 0.09585634
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|
59 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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|
60 -0.00022096 -0.07863781 -0.01143114 -0.31430690 0.08809219
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|
61 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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62 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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63 -0.00006111 0.00027413 0.04222633 0.00639784 0.28728414
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|
64 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
66 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
67 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
68 -0.00006111 0.00027413 0.04222633 0.00639784 0.28728414
|
|
69 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
70 -0.00014294 0.00061542 0.09440478 0.01440367 0.64288475
|
|
6 7 8 9 10
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1 0.00000000 0.00000000 0.00000000 0.00000000 -0.07300798
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2 0.00000000 0.00000000 0.00000000 0.00000000 0.01821675
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|
3 0.00000000 0.00000000 0.00000000 0.00000000 -0.31425911
|
|
4 0.00000000 0.00000000 0.00000000 0.00000000 0.42586819
|
|
5 -0.72935118 0.03138892 0.01330259 0.03581548 0.00000000
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6 -0.03138892 -0.72935118 -0.03581548 0.01330259 0.00000000
|
|
7 0.00000000 0.00000000 0.00000000 0.00000000 0.26550495
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|
8 2.63281485 -0.11330785 -0.04786128 -0.12886028 0.00000000
|
|
9 0.11330785 2.63281485 0.12886028 -0.04786128 0.00000000
|
|
10 0.00000000 0.00000000 0.00000000 0.00000000 -0.95377772
|
|
11 -1.49319468 0.06426228 0.03238375 0.08718903 0.00000000
|
|
12 -0.06426228 -1.49319468 -0.08718903 0.03238375 0.00000000
|
|
13 0.00000000 0.00000000 0.00000000 0.00000000 0.67473368
|
|
14 0.00000000 0.00000000 0.00000000 0.00000000 0.00104393
|
|
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
16 0.00001280 -0.00000055 0.00007305 0.00019668 0.00000000
|
|
17 0.00000000 0.00000000 0.00000000 0.00000000 0.00104393
|
|
18 0.00000055 0.00001280 -0.00019668 0.00007305 0.00000000
|
|
19 0.00000000 0.00000000 0.00000000 0.00000000 0.00386390
|
|
20 0.00000000 0.00000000 0.00000000 0.00000000 0.02666605
|
|
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
22 -0.00005244 0.00000226 -0.00031104 -0.00083744 0.00000000
|
|
23 0.00000000 0.00000000 0.00000000 0.00000000 0.02666605
|
|
24 -0.00000226 -0.00005244 0.00083744 -0.00031104 0.00000000
|
|
25 0.00000000 0.00000000 0.00000000 0.00000000 0.01393425
|
|
26 -1.06145109 0.04568143 0.01911315 0.05145966 0.00000000
|
|
27 -0.02042936 -0.47469536 -0.02301346 0.00854766 0.00000000
|
|
28 0.00000000 0.00000000 0.00000000 0.00000000 0.17033823
|
|
29 -0.47469536 0.02042936 0.00854766 0.02301346 0.00000000
|
|
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
31 -0.47469893 0.02042951 0.00852912 0.02296356 0.00000000
|
|
32 -0.04568143 -1.06145109 -0.05145966 0.01911315 0.00000000
|
|
33 0.00000000 0.00000000 0.00000000 0.00000000 0.17033823
|
|
34 -0.02042951 -0.47469893 -0.02296356 0.00852912 0.00000000
|
|
35 0.00000000 0.00000000 0.00000000 0.00000000 0.38022126
|
|
36 0.00000000 0.00000000 0.00000000 0.00000000 0.04091414
|
|
37 0.00000000 0.00000000 0.00000000 0.00000000 -0.05161957
|
|
38 0.00000000 0.00000000 0.00000000 0.00000000 0.42929217
|
|
39 0.00000000 0.00000000 0.00000000 0.00000000 -0.39608878
|
|
40 -0.05951690 0.00256141 -0.27627569 -0.74383639 0.00000000
|
|
41 -0.00256141 -0.05951690 0.74383639 -0.27627569 0.00000000
|
|
42 0.00000000 0.00000000 0.00000000 0.00000000 0.64794253
|
|
43 0.21673742 -0.00932768 1.00627657 2.70926889 0.00000000
|
|
44 0.00932768 0.21673742 -2.70926889 1.00627657 0.00000000
|
|
45 0.00000000 0.00000000 0.00000000 0.00000000 -2.35982345
|
|
46 -0.10378637 0.00446663 -0.53865269 -1.45025236 0.00000000
|
|
47 -0.00446663 -0.10378637 1.45025236 -0.53865269 0.00000000
|
|
48 0.00000000 0.00000000 0.00000000 0.00000000 1.33695251
|
|
49 0.00000000 0.00000000 0.00000000 0.00000000 -0.00190311
|
|
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
51 -0.00019058 0.00000820 0.00000412 0.00001109 0.00000000
|
|
52 0.00000000 0.00000000 0.00000000 0.00000000 -0.00190311
|
|
53 -0.00000820 -0.00019058 -0.00001109 0.00000412 0.00000000
|
|
54 0.00000000 0.00000000 0.00000000 0.00000000 -0.00365673
|
|
55 0.00000000 0.00000000 0.00000000 0.00000000 -0.04069047
|
|
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
57 0.00077821 -0.00003349 -0.00001747 -0.00004702 0.00000000
|
|
58 0.00000000 0.00000000 0.00000000 0.00000000 -0.04069047
|
|
59 0.00003349 0.00077821 0.00004702 -0.00001747 0.00000000
|
|
60 0.00000000 0.00000000 0.00000000 0.00000000 -0.03284967
|
|
61 -0.08743592 0.00376296 -0.40300007 -1.08502531 0.00000000
|
|
62 -0.00168285 -0.03910253 0.48523807 -0.18022711 0.00000000
|
|
63 0.00000000 0.00000000 0.00000000 0.00000000 0.42125960
|
|
64 -0.03910253 0.00168285 -0.18022711 -0.48523807 0.00000000
|
|
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
66 -0.03915082 0.00168493 -0.18022623 -0.48523570 0.00000000
|
|
67 -0.00376296 -0.08743592 1.08502531 -0.40300007 0.00000000
|
|
68 0.00000000 0.00000000 0.00000000 0.00000000 0.42125960
|
|
69 -0.00168493 -0.03915082 0.48523570 -0.18022623 0.00000000
|
|
70 0.00000000 0.00000000 0.00000000 0.00000000 0.94158198
|
|
11 12 13 14 15
|
|
1 2.90409649 -0.08526007 0.04953847 0.00000000 0.00000000
|
|
2 1.32124160 -0.00668805 0.00268487 0.00000000 0.00000000
|
|
3 -6.82944051 0.09298514 -0.11808671 0.00000000 0.00000000
|
|
4 0.76270927 0.11072682 0.03092232 0.00000000 0.00000000
|
|
5 0.00000000 0.00000000 0.00000000 -2.08717108 0.82193905
|
|
6 0.00000000 0.00000000 0.00000000 0.82193905 2.08717108
|
|
7 -0.02290898 0.01734966 -1.91547786 0.00000000 0.00000000
|
|
8 0.00000000 0.00000000 0.00000000 7.92533152 -3.12103761
|
|
9 0.00000000 0.00000000 0.00000000 -3.12103761 -7.92533152
|
|
10 0.08634593 -0.05738328 7.26337369 0.00000000 0.00000000
|
|
11 0.00000000 0.00000000 0.00000000 -1.51252941 0.59564211
|
|
12 0.00000000 0.00000000 0.00000000 0.59564211 1.51252941
|
|
13 0.01264161 0.09552410 -1.36686220 0.00000000 0.00000000
|
|
14 0.06032171 -0.00406345 0.00105820 0.00000000 0.00000000
|
|
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21 22 23 24 25
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26 27 28 29 30
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46 0.00002816 -0.00034998 0.00000000 0.00000000 0.00000000
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63 0.00000000 0.00000000 0.09616607 0.03704238 -0.00474569
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70 0.00000000 0.00000000 0.21470972 0.08120086 -0.01005772
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31 32 33 34 35
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|
20 0.00250179 -0.51637478 0.00000000 -0.00000000 -0.29755686
|
|
21 -0.59625823 -0.00288882 -0.00000000 -0.00000000 0.00000000
|
|
22 0.00000000 0.00000000 -0.58142182 -0.13221589 0.00000000
|
|
23 -0.00250179 0.51637478 0.00000000 0.00000000 -0.29755686
|
|
24 -0.00000000 -0.00000000 -0.13221589 0.58142182 0.00000000
|
|
25 0.00000000 0.00000000 0.00000000 0.00000000 0.59778298
|
|
26 0.00000000 0.00000000 0.00000403 0.00000092 0.00000000
|
|
27 0.00000000 0.00000000 0.00000041 -0.00000180 0.00000000
|
|
28 -0.00000001 0.00000175 0.00000000 0.00000000 0.00410427
|
|
29 0.00000000 0.00000000 0.00000180 0.00000041 0.00000000
|
|
30 0.00000202 0.00000001 0.00000000 0.00000000 0.00000000
|
|
31 0.00000000 0.00000000 0.00000505 0.00000115 0.00000000
|
|
32 0.00000000 0.00000000 0.00000092 -0.00000403 0.00000000
|
|
33 0.00000001 -0.00000175 0.00000000 0.00000000 0.00410427
|
|
34 0.00000000 0.00000000 0.00000115 -0.00000505 0.00000000
|
|
35 0.00000000 0.00000000 0.00000000 0.00000000 0.00969659
|
|
36 0.00000000 0.00000000 0.00000000 0.00000000 0.20697389
|
|
37 0.00000000 0.00000000 0.00000000 0.00000000 -0.09998403
|
|
38 0.00000000 0.00000000 0.00000000 0.00000000 -0.03614868
|
|
39 0.00000000 0.00000000 0.00000000 0.00000000 -0.09813469
|
|
40 0.00000000 0.00000000 0.00216864 0.00049315 0.00000000
|
|
41 0.00000000 0.00000000 0.00049315 -0.00216864 0.00000000
|
|
42 0.00000000 0.00000000 0.00000000 0.00000000 0.02365649
|
|
43 0.00000000 0.00000000 -0.00478658 -0.00108847 0.00000000
|
|
44 0.00000000 0.00000000 -0.00108847 0.00478658 0.00000000
|
|
45 0.00000000 0.00000000 0.00000000 0.00000000 -0.05375032
|
|
46 0.00000000 0.00000000 0.00120648 0.00027435 0.00000000
|
|
47 0.00000000 0.00000000 0.00027435 -0.00120648 0.00000000
|
|
48 0.00000000 0.00000000 0.00000000 0.00000000 0.01369876
|
|
49 -0.00000016 0.00003289 0.00000000 0.00000000 0.01420449
|
|
50 0.00003797 0.00000018 0.00000000 0.00000000 0.00000000
|
|
51 0.00000000 0.00000000 -0.00099370 -0.00022597 0.00000000
|
|
52 0.00000016 -0.00003289 0.00000000 0.00000000 0.01420449
|
|
53 0.00000000 0.00000000 -0.00022597 0.00099370 0.00000000
|
|
54 0.00000000 0.00000000 0.00000000 0.00000000 -0.02033495
|
|
55 0.00000008 -0.00001558 0.00000000 0.00000000 -0.01088825
|
|
56 -0.00001799 -0.00000009 0.00000000 0.00000000 0.00000000
|
|
57 0.00000000 0.00000000 0.00047087 0.00010708 0.00000000
|
|
58 -0.00000008 0.00001558 0.00000000 0.00000000 -0.01088825
|
|
59 0.00000000 0.00000000 0.00010708 -0.00047087 0.00000000
|
|
60 0.00000000 0.00000000 0.00000000 0.00000000 0.00541748
|
|
61 0.00000000 0.00000000 0.00158498 0.00036043 0.00000000
|
|
62 0.00000000 0.00000000 0.00016119 -0.00070882 0.00000000
|
|
63 0.00000000 -0.00000006 0.00000000 0.00000000 0.00806526
|
|
64 0.00000000 0.00000000 0.00070882 0.00016119 0.00000000
|
|
65 -0.00000006 -0.00000000 0.00000000 0.00000000 0.00000000
|
|
66 0.00000000 0.00000000 0.00071000 0.00016145 0.00000000
|
|
67 0.00000000 0.00000000 0.00036043 -0.00158498 0.00000000
|
|
68 -0.00000000 0.00000006 0.00000000 0.00000000 0.00806526
|
|
69 0.00000000 0.00000000 0.00016145 -0.00071000 0.00000000
|
|
70 0.00000000 0.00000000 0.00000000 0.00000000 0.01820852
|
|
56 57 58 59 60
|
|
1 0.00000000 0.00000000 0.00000000 0.00000000 0.21861129
|
|
2 0.00000000 0.00000000 0.00000000 0.00000000 -0.10305523
|
|
3 0.00000000 0.00000000 0.00000000 0.00000000 -0.04417295
|
|
4 0.00000000 0.00000000 0.00000000 0.00000000 -0.10124238
|
|
5 0.00000000 0.00000000 0.00197755 -0.00072285 0.00000000
|
|
6 0.00000000 0.00000000 0.00072285 0.00197755 0.00000000
|
|
7 0.00000000 0.00000000 0.00000000 0.00000000 -0.02283297
|
|
8 0.00000000 0.00000000 -0.00410022 0.00149876 0.00000000
|
|
9 0.00000000 0.00000000 -0.00149876 -0.00410022 0.00000000
|
|
10 0.00000000 0.00000000 0.00000000 0.00000000 0.04917985
|
|
11 0.00000000 0.00000000 0.00111411 -0.00040724 0.00000000
|
|
12 0.00000000 0.00000000 0.00040724 0.00111411 0.00000000
|
|
13 0.00000000 0.00000000 0.00000000 0.00000000 -0.01344680
|
|
14 -0.00000009 0.00003310 0.00000000 0.00000000 -0.00916224
|
|
15 0.00003822 0.00000011 0.00000000 0.00000000 0.00000000
|
|
16 0.00000000 0.00000000 -0.00096332 0.00035212 0.00000000
|
|
17 0.00000009 -0.00003310 0.00000000 0.00000000 -0.00916224
|
|
18 0.00000000 0.00000000 -0.00035212 -0.00096332 0.00000000
|
|
19 0.00000000 0.00000000 0.00000000 0.00000000 0.02554037
|
|
20 0.00000005 -0.00001654 0.00000000 0.00000000 0.00128509
|
|
21 -0.00001909 -0.00000005 0.00000000 0.00000000 0.00000000
|
|
22 0.00000000 0.00000000 0.00048039 -0.00017560 0.00000000
|
|
23 -0.00000005 0.00001654 0.00000000 0.00000000 0.00128509
|
|
24 0.00000000 0.00000000 0.00017560 0.00048039 0.00000000
|
|
25 0.00000000 0.00000000 0.00000000 0.00000000 -0.01610147
|
|
26 0.00000000 0.00000000 0.00125910 -0.00046024 0.00000000
|
|
27 0.00000000 0.00000000 0.00020583 0.00056309 0.00000000
|
|
28 0.00000000 -0.00000009 0.00000000 0.00000000 -0.00691508
|
|
29 0.00000000 0.00000000 0.00056309 -0.00020583 0.00000000
|
|
30 -0.00000010 -0.00000000 0.00000000 0.00000000 0.00000000
|
|
31 0.00000000 0.00000000 0.00056463 -0.00020639 0.00000000
|
|
32 0.00000000 0.00000000 0.00046024 0.00125910 0.00000000
|
|
33 -0.00000000 0.00000009 0.00000000 0.00000000 -0.00691508
|
|
34 0.00000000 0.00000000 0.00020639 0.00056463 0.00000000
|
|
35 0.00000000 0.00000000 0.00000000 0.00000000 -0.01565194
|
|
36 0.00000000 0.00000000 0.00000000 0.00000000 -0.04200983
|
|
37 0.00000000 0.00000000 0.00000000 0.00000000 0.02073723
|
|
38 0.00000000 0.00000000 0.00000000 0.00000000 0.00536325
|
|
39 0.00000000 0.00000000 0.00000000 0.00000000 0.02335875
|
|
40 0.00000000 0.00000000 -0.00000583 0.00000213 0.00000000
|
|
41 0.00000000 0.00000000 -0.00000213 -0.00000583 0.00000000
|
|
42 0.00000000 0.00000000 0.00000000 0.00000000 -0.01087819
|
|
43 0.00000000 0.00000000 0.00000054 -0.00000020 0.00000000
|
|
44 0.00000000 0.00000000 0.00000020 0.00000054 0.00000000
|
|
45 0.00000000 0.00000000 0.00000000 0.00000000 0.02803425
|
|
46 0.00000000 0.00000000 -0.00000607 0.00000222 0.00000000
|
|
47 0.00000000 0.00000000 -0.00000222 -0.00000607 0.00000000
|
|
48 0.00000000 0.00000000 0.00000000 0.00000000 -0.00783952
|
|
49 0.00298614 -1.05949621 0.00000000 0.00000000 0.61106029
|
|
50 -1.22340085 -0.00344809 0.00000000 0.00000000 0.00000000
|
|
51 0.00000000 -0.00000000 -1.14904745 0.42001166 0.00000000
|
|
52 -0.00298614 1.05949621 -0.00000000 -0.00000000 0.61106029
|
|
53 -0.00000000 -0.00000000 -0.42001166 -1.14904745 0.00000000
|
|
54 0.00000000 0.00000000 0.00000000 0.00000000 -1.22389582
|
|
55 -0.00144827 0.51385325 -0.00000000 -0.00000000 -0.29588533
|
|
56 0.59334663 0.00167232 -0.00000000 -0.00000000 0.00000000
|
|
57 0.00000000 0.00000000 0.55728546 -0.20370472 0.00000000
|
|
58 0.00144827 -0.51385325 0.00000000 0.00000000 -0.29588533
|
|
59 0.00000000 0.00000000 0.20370472 0.55728546 0.00000000
|
|
60 0.00000000 0.00000000 0.00000000 0.00000000 0.59507270
|
|
61 0.00000000 0.00000000 0.00000446 -0.00000163 0.00000000
|
|
62 0.00000000 0.00000000 0.00000073 0.00000200 0.00000000
|
|
63 -0.00000001 0.00000193 0.00000000 0.00000000 -0.00436367
|
|
64 0.00000000 0.00000000 0.00000200 -0.00000073 0.00000000
|
|
65 0.00000222 0.00000001 0.00000000 0.00000000 0.00000000
|
|
66 0.00000000 0.00000000 0.00000576 -0.00000211 0.00000000
|
|
67 0.00000000 0.00000000 0.00000163 0.00000446 0.00000000
|
|
68 0.00000001 -0.00000193 0.00000000 0.00000000 -0.00436367
|
|
69 0.00000000 0.00000000 0.00000211 0.00000576 0.00000000
|
|
70 0.00000000 0.00000000 0.00000000 0.00000000 -0.01026832
|
|
61 62 63 64 65
|
|
1 -14.82523786 -0.47840133 0.00000000 0.00000000 0.74383515
|
|
2 3.34813082 0.10259373 0.00000000 0.00000000 -0.14742222
|
|
3 9.81421437 0.30944352 0.00000000 0.00000000 -0.50898013
|
|
4 3.91668582 0.13837903 0.00000000 0.00000000 -0.17058939
|
|
5 0.00000000 0.00000000 -1.28277040 0.48369978 0.00000000
|
|
6 0.00000000 0.00000000 0.48369978 1.28277040 0.00000000
|
|
7 0.09023447 -1.15353614 0.00000000 0.00000000 0.22207937
|
|
8 0.00000000 0.00000000 8.47315838 -3.19501046 0.00000000
|
|
9 0.00000000 0.00000000 -3.19501046 -8.47315838 0.00000000
|
|
10 -0.63539762 7.71212921 0.00000000 0.00000000 -1.39806489
|
|
11 0.00000000 0.00000000 -0.62719113 0.23649767 0.00000000
|
|
12 0.00000000 0.00000000 0.23649767 0.62719113 0.00000000
|
|
13 0.04267224 -0.55781113 0.00000000 0.00000000 0.12717387
|
|
14 0.58818082 0.02417682 0.00000000 0.00000000 -0.03270660
|
|
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
16 0.00000000 0.00000000 -0.00005449 0.00002055 0.00000000
|
|
17 0.58818082 0.02417682 0.00000000 0.00000000 -0.03270660
|
|
18 0.00000000 0.00000000 0.00002055 0.00005449 0.00000000
|
|
19 0.58947808 0.01801780 0.00000000 0.00000000 -0.04766673
|
|
20 -0.97250765 -0.03322847 0.00000000 0.00000000 0.04548133
|
|
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
22 0.00000000 0.00000000 0.00004376 -0.00001650 0.00000000
|
|
23 -0.97250765 -0.03322847 0.00000000 0.00000000 0.04548133
|
|
24 0.00000000 0.00000000 -0.00001650 -0.00004376 0.00000000
|
|
25 -0.97356399 -0.02787322 0.00000000 0.00000000 0.06002941
|
|
26 0.00000000 0.00000000 -4.75056882 1.79131753 0.00000000
|
|
27 0.00000000 0.00000000 0.80110155 2.12451896 0.00000000
|
|
28 0.16156923 -1.93950880 0.00000000 0.00000000 0.34407155
|
|
29 0.00000000 0.00000000 -2.12451896 0.80110155 0.00000000
|
|
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
31 0.00000000 0.00000000 -2.12451175 0.80109883 0.00000000
|
|
32 0.00000000 0.00000000 1.79131753 4.75056882 0.00000000
|
|
33 0.16156923 -1.93950880 0.00000000 0.00000000 0.34407155
|
|
34 0.00000000 0.00000000 0.80109883 2.12451175 0.00000000
|
|
35 0.36110578 -4.33597403 0.00000000 0.00000000 0.77181168
|
|
36 -0.89468101 -3.61538853 0.00000000 -0.00000000 -14.26482371
|
|
37 0.22289296 0.83325628 0.00000000 0.00000000 3.21082977
|
|
38 0.56691313 2.32332931 0.00000000 0.00000000 9.43687734
|
|
39 0.26847679 0.99668819 0.00000000 0.00000000 3.76185154
|
|
40 0.00000000 0.00000000 -0.09105061 0.03433285 0.00000000
|
|
41 0.00000000 0.00000000 0.03433285 0.09105061 0.00000000
|
|
42 0.01705213 0.53558082 0.00000000 0.00000000 -0.29560052
|
|
43 0.00000000 0.00000000 0.63338604 -0.23883361 0.00000000
|
|
44 0.00000000 0.00000000 -0.23883361 -0.63338604 0.00000000
|
|
45 -0.21809423 -3.78705124 0.00000000 0.00000000 2.06206410
|
|
46 0.00000000 0.00000000 -0.04396305 0.01657734 0.00000000
|
|
47 0.00000000 0.00000000 0.01657734 0.04396305 0.00000000
|
|
48 -0.01180157 0.25519394 0.00000000 0.00000000 -0.14036883
|
|
49 0.03400374 0.14725524 0.00000000 0.00000000 0.56698870
|
|
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
51 0.00000000 0.00000000 0.00080766 -0.00030455 0.00000000
|
|
52 0.03400374 0.14725524 0.00000000 0.00000000 0.56698870
|
|
53 0.00000000 0.00000000 -0.00030455 -0.00080766 0.00000000
|
|
54 0.01633690 0.13777600 0.00000000 0.00000000 0.57185288
|
|
55 -0.06126394 -0.22833412 0.00000000 0.00000000 -0.92791768
|
|
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
57 0.00000000 0.00000000 -0.00064059 0.00024155 0.00000000
|
|
58 -0.06126394 -0.22833412 0.00000000 0.00000000 -0.92791768
|
|
59 0.00000000 0.00000000 0.00024155 0.00064059 0.00000000
|
|
60 -0.04476836 -0.22075635 0.00000000 0.00000000 -0.93207426
|
|
61 0.00000000 0.00000000 -0.35873872 0.13527116 0.00000000
|
|
62 0.00000000 0.00000000 0.06049510 0.16043283 0.00000000
|
|
63 0.06326497 0.96293770 0.00000000 0.00000000 -0.52302007
|
|
64 0.00000000 0.00000000 -0.16043283 0.06049510 0.00000000
|
|
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
66 0.00000000 0.00000000 -0.16032800 0.06045557 0.00000000
|
|
67 0.00000000 0.00000000 0.13527116 0.35873872 0.00000000
|
|
68 0.06326497 0.96293770 0.00000000 0.00000000 -0.52302007
|
|
69 0.00000000 0.00000000 0.06045557 0.16032800 0.00000000
|
|
70 0.13872304 2.15193400 0.00000000 0.00000000 -1.16881701
|
|
66 67 68 69 70
|
|
1 0.00000000 -0.00000000 1.07416031 55.83146478 52.50180985
|
|
2 0.00000000 0.00000000 -0.18863257 -27.06879922 -25.42583702
|
|
3 0.00000000 0.00000000 -0.83308674 -32.89054007 -31.01866462
|
|
4 0.00000000 0.00000000 -0.21127955 -15.73716298 -14.68607345
|
|
5 0.11572943 -0.01781799 0.00000000 0.00000000 0.00000000
|
|
6 -0.01781799 -0.11572943 0.00000000 0.00000000 0.00000000
|
|
7 0.00000000 0.00000000 0.76975094 -0.02475964 0.08127184
|
|
8 -0.73581318 0.11328764 0.00000000 0.00000000 0.00000000
|
|
9 0.11328764 0.73581318 0.00000000 0.00000000 0.00000000
|
|
10 0.00000000 0.00000000 -4.75231555 0.08983388 -0.30141090
|
|
11 0.05749152 -0.00885154 0.00000000 0.00000000 0.00000000
|
|
12 -0.00885154 -0.05749152 0.00000000 0.00000000 0.00000000
|
|
13 0.00000000 0.00000000 0.39307855 -0.03937948 0.08129624
|
|
14 0.00000000 0.00000000 -0.04612090 3.61755166 3.40231012
|
|
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
16 -0.00081277 0.00012514 0.00000000 0.00000000 0.00000000
|
|
17 0.00000000 0.00000000 -0.04612090 3.61755166 3.40231012
|
|
18 0.00012514 0.00081277 0.00000000 0.00000000 0.00000000
|
|
19 0.00000000 0.00000000 -0.06190965 3.62453547 3.39197355
|
|
20 0.00000000 0.00000000 0.08457282 3.37718917 3.17680917
|
|
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
22 0.00065706 -0.00010116 0.00000000 0.00000000 0.00000000
|
|
23 0.00000000 0.00000000 0.08457282 3.37718917 3.17680917
|
|
24 -0.00010116 -0.00065706 0.00000000 0.00000000 0.00000000
|
|
25 0.00000000 0.00000000 0.09813935 3.36397014 3.19567160
|
|
26 0.40894971 -0.06296292 0.00000000 0.00000000 0.00000000
|
|
27 -0.02815788 -0.18288787 0.00000000 0.00000000 0.00000000
|
|
28 0.00000000 0.00000000 1.17168431 -0.01495110 0.05738620
|
|
29 0.18288787 -0.02815788 0.00000000 0.00000000 0.00000000
|
|
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
31 0.18299758 -0.02817477 0.00000000 0.00000000 0.00000000
|
|
32 -0.06296292 -0.40894971 0.00000000 0.00000000 0.00000000
|
|
33 0.00000000 0.00000000 1.17168431 -0.01495110 0.05738620
|
|
34 -0.02817477 -0.18299758 0.00000000 0.00000000 0.00000000
|
|
35 0.00000000 0.00000000 2.62226719 -0.03543968 0.13121013
|
|
36 0.00000000 0.00000000 -1.98003808 52.22119093 -56.09745123
|
|
37 0.00000000 0.00000000 0.39563431 -25.31971240 27.16848801
|
|
38 0.00000000 0.00000000 1.40981951 -30.75704143 33.13594296
|
|
39 0.00000000 0.00000000 0.46557165 -14.72716094 15.69995549
|
|
40 -1.33855888 0.20608788 0.00000000 0.00000000 0.00000000
|
|
41 0.20608788 1.33855888 0.00000000 0.00000000 0.00000000
|
|
42 0.00000000 0.00000000 1.24709820 0.03011554 0.07945234
|
|
43 8.90178228 -1.37054074 0.00000000 0.00000000 0.00000000
|
|
44 -1.37054074 -8.90178228 0.00000000 0.00000000 0.00000000
|
|
45 0.00000000 0.00000000 -8.04852399 -0.10970056 -0.29481042
|
|
46 -0.65851593 0.10138677 0.00000000 0.00000000 0.00000000
|
|
47 0.10138677 0.65851593 0.00000000 0.00000000 0.00000000
|
|
48 0.00000000 0.00000000 0.62595788 0.04470412 0.07850411
|
|
49 0.00000000 0.00000000 0.08464281 3.38339306 -3.63506791
|
|
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
51 -0.00007338 0.00001130 0.00000000 0.00000000 0.00000000
|
|
52 0.00000000 0.00000000 0.08464281 3.38339306 -3.63506791
|
|
53 0.00001130 0.00007338 0.00000000 0.00000000 0.00000000
|
|
54 0.00000000 0.00000000 0.09669964 3.39105951 -3.62520742
|
|
55 0.00000000 0.00000000 -0.14131526 3.15840043 -3.39394473
|
|
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
57 0.00005854 -0.00000901 0.00000000 0.00000000 0.00000000
|
|
58 0.00000000 0.00000000 -0.14131526 3.15840043 -3.39394473
|
|
59 -0.00000901 -0.00005854 0.00000000 0.00000000 0.00000000
|
|
60 0.00000000 0.00000000 -0.15165811 3.14394705 -3.41189417
|
|
61 -4.99336318 0.76879072 0.00000000 0.00000000 0.00000000
|
|
62 0.34381366 2.23309990 0.00000000 0.00000000 0.00000000
|
|
63 0.00000000 0.00000000 2.00450049 0.01873756 0.05627343
|
|
64 -2.23309990 0.34381366 0.00000000 0.00000000 0.00000000
|
|
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
66 -2.23310956 0.34381515 0.00000000 0.00000000 0.00000000
|
|
67 0.76879072 4.99336318 0.00000000 0.00000000 0.00000000
|
|
68 0.00000000 0.00000000 2.00450049 0.01873756 0.05627343
|
|
69 0.34381515 2.23310956 0.00000000 0.00000000 0.00000000
|
|
70 0.00000000 0.00000000 4.48393956 0.04409774 0.12858454
|
|
|
|
-----------------------------------------
|
|
UHF spin-down orbital coefficients
|
|
-----------------------------------------
|
|
1 2 3 4 5
|
|
1 -0.00439604 0.72203241 0.12006939 0.04111936 0.01532985
|
|
2 0.00015739 0.02043581 -0.01132318 -0.35211511 0.09568760
|
|
3 0.00310715 -0.77598721 0.06765587 2.88523352 -0.88570406
|
|
4 -0.00069649 0.86934802 0.06458348 -1.77289301 0.60828924
|
|
5 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
6 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
7 0.00007931 0.00043897 -0.06484274 -0.00936098 -0.43777423
|
|
8 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
9 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
10 -0.00048435 -0.00158197 0.23533263 0.03424898 1.59462310
|
|
11 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
12 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
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11 12 13 14 15
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44 0.00000000 0.00000000 0.00000000 1.64440909 8.35749210
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46 0.00000000 0.00000000 0.00000000 1.59500616 -0.31383130
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48 0.01264161 0.09552410 1.36686220 0.00000000 0.00000000
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16 17 18 19 20
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7 0.00000000 0.00000000 -1.92242701 0.00000000 0.00000000
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31 -1.32452259 -0.70882577 0.00000000 0.00000000 0.00000000
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32 1.58499217 -2.96174042 0.00000000 0.00000000 0.00000000
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34 0.70882577 -1.32452259 0.00000000 0.00000000 0.00000000
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37 0.00000000 0.00000000 0.09871723 0.00000000 0.00000000
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38 0.00000000 0.00000000 -0.43115286 0.00000000 0.00000000
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51 -0.00145434 -0.00077830 0.00000000 0.00000000 0.00000000
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63 0.00000000 0.00000000 -0.76775914 -0.00000194 0.00000000
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64 0.12519454 0.06699857 0.00000000 0.00000000 0.00000000
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65 0.00000000 0.00000000 0.00000000 -0.00000000 -0.00000224
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67 -0.14981335 0.27994350 0.00000000 0.00000000 0.00000000
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69 -0.06695339 0.12511012 0.00000000 0.00000000 0.00000000
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21 22 23 24 25
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1 0.00000000 0.00000000 0.03627687 0.00000000 0.00000000
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3 0.00000000 0.00000000 -0.25115804 0.00000000 0.00000000
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|
|
11 0.00000000 0.00000000 0.04596400 -0.00974006 0.00000000
|
|
12 0.00000000 0.00000000 -0.00974006 -0.04596400 0.00000000
|
|
13 -0.01180157 -0.25519394 0.00000000 0.00000000 -0.14036883
|
|
14 -0.03400374 0.14725524 0.00000000 0.00000000 -0.56698870
|
|
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
16 0.00000000 0.00000000 0.00084442 -0.00017894 0.00000000
|
|
17 -0.03400374 0.14725524 0.00000000 0.00000000 -0.56698870
|
|
18 0.00000000 0.00000000 -0.00017894 -0.00084442 0.00000000
|
|
19 -0.01633690 0.13777600 0.00000000 0.00000000 -0.57185288
|
|
20 0.06126394 -0.22833412 0.00000000 -0.00000000 0.92791768
|
|
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
22 0.00000000 0.00000000 -0.00066975 0.00014192 0.00000000
|
|
23 0.06126394 -0.22833412 0.00000000 -0.00000000 0.92791768
|
|
24 0.00000000 0.00000000 0.00014192 0.00066975 0.00000000
|
|
25 0.04476836 -0.22075635 0.00000000 -0.00000000 0.93207426
|
|
26 0.00000000 0.00000000 0.37506646 -0.07947897 0.00000000
|
|
27 0.00000000 0.00000000 -0.03554408 -0.16773482 0.00000000
|
|
28 0.06326497 -0.96293770 0.00000000 0.00000000 -0.52302007
|
|
29 0.00000000 0.00000000 0.16773482 -0.03554408 0.00000000
|
|
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
31 0.00000000 0.00000000 0.16762521 -0.03552085 0.00000000
|
|
32 0.00000000 0.00000000 -0.07947897 -0.37506646 -0.00000000
|
|
33 0.06326497 -0.96293770 0.00000000 0.00000000 -0.52302007
|
|
34 0.00000000 0.00000000 -0.03552085 -0.16762521 0.00000000
|
|
35 0.13872304 -2.15193400 0.00000000 0.00000000 -1.16881701
|
|
36 14.82523786 -0.47840133 0.00000000 0.00000000 -0.74383515
|
|
37 -3.34813082 0.10259373 0.00000000 0.00000000 0.14742222
|
|
38 -9.81421437 0.30944352 0.00000000 -0.00000000 0.50898013
|
|
39 -3.91668582 0.13837903 0.00000000 0.00000000 0.17058939
|
|
40 0.00000000 0.00000000 1.34115479 -0.28419924 0.00000000
|
|
41 0.00000000 0.00000000 -0.28419924 -1.34115479 -0.00000000
|
|
42 0.09023447 1.15353614 0.00000000 0.00000000 0.22207937
|
|
43 0.00000000 0.00000000 -8.85880821 1.87723785 0.00000000
|
|
44 0.00000000 0.00000000 1.87723785 8.85880821 0.00000000
|
|
45 -0.63539762 -7.71212921 0.00000000 0.00000000 -1.39806489
|
|
46 0.00000000 0.00000000 0.65573729 -0.13895491 0.00000000
|
|
47 0.00000000 0.00000000 -0.13895491 -0.65573729 -0.00000000
|
|
48 0.04267224 0.55781113 0.00000000 0.00000000 0.12717387
|
|
49 -0.58818082 0.02417682 0.00000000 0.00000000 0.03270660
|
|
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
51 0.00000000 0.00000000 -0.00005697 0.00001207 0.00000000
|
|
52 -0.58818082 0.02417682 0.00000000 0.00000000 0.03270660
|
|
53 0.00000000 0.00000000 0.00001207 0.00005697 0.00000000
|
|
54 -0.58947808 0.01801780 0.00000000 0.00000000 0.04766673
|
|
55 0.97250765 -0.03322847 0.00000000 0.00000000 -0.04548133
|
|
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
57 0.00000000 0.00000000 0.00004575 -0.00000970 0.00000000
|
|
58 0.97250765 -0.03322847 0.00000000 0.00000000 -0.04548133
|
|
59 0.00000000 0.00000000 -0.00000970 -0.00004575 0.00000000
|
|
60 0.97356399 -0.02787322 0.00000000 0.00000000 -0.06002941
|
|
61 0.00000000 0.00000000 4.96678761 -1.05249391 -0.00000000
|
|
62 0.00000000 0.00000000 -0.47068959 -2.22121495 -0.00000000
|
|
63 0.16156923 1.93950880 0.00000000 -0.00000000 0.34407155
|
|
64 0.00000000 0.00000000 2.22121495 -0.47068959 0.00000000
|
|
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
66 0.00000000 0.00000000 2.22120741 -0.47068799 0.00000000
|
|
67 0.00000000 -0.00000000 -1.05249391 -4.96678761 -0.00000000
|
|
68 0.16156923 1.93950880 0.00000000 -0.00000000 0.34407155
|
|
69 0.00000000 0.00000000 -0.47068799 -2.22120741 -0.00000000
|
|
70 0.36110578 4.33597403 0.00000000 -0.00000000 0.77181168
|
|
66 67 68 69 70
|
|
1 0.00000000 0.00000000 -1.98003808 -52.22119084 56.09745131
|
|
2 0.00000000 0.00000000 0.39563431 25.31971236 -27.16848805
|
|
3 0.00000000 0.00000000 1.40981951 30.75704137 -33.13594301
|
|
4 0.00000000 0.00000000 0.46557165 14.72716092 -15.69995552
|
|
5 -1.27312407 -0.46191686 0.00000000 0.00000000 0.00000000
|
|
6 0.46191686 -1.27312407 0.00000000 0.00000000 0.00000000
|
|
7 0.00000000 0.00000000 -1.24709820 0.03011554 0.07945234
|
|
8 8.46662292 3.07187336 0.00000000 0.00000000 0.00000000
|
|
9 -3.07187336 8.46662292 0.00000000 0.00000000 0.00000000
|
|
10 0.00000000 0.00000000 8.04852399 -0.10970056 -0.29481042
|
|
11 -0.62632470 -0.22724411 0.00000000 0.00000000 0.00000000
|
|
12 0.22724411 -0.62632470 0.00000000 0.00000000 0.00000000
|
|
13 0.00000000 0.00000000 -0.62595788 0.04470412 0.07850411
|
|
14 0.00000000 0.00000000 0.08464281 -3.38339306 3.63506791
|
|
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
16 0.00006979 0.00002532 0.00000000 0.00000000 0.00000000
|
|
17 0.00000000 0.00000000 0.08464281 -3.38339306 3.63506791
|
|
18 -0.00002532 0.00006979 0.00000000 0.00000000 0.00000000
|
|
19 0.00000000 0.00000000 0.09669964 -3.39105951 3.62520742
|
|
20 0.00000000 0.00000000 -0.14131526 -3.15840043 3.39394474
|
|
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
22 -0.00005568 -0.00002020 0.00000000 0.00000000 0.00000000
|
|
23 0.00000000 0.00000000 -0.14131526 -3.15840043 3.39394474
|
|
24 0.00002020 -0.00005568 0.00000000 0.00000000 0.00000000
|
|
25 0.00000000 0.00000000 -0.15165811 -3.14394705 3.41189418
|
|
26 -4.74926502 -1.72313575 0.00000000 0.00000000 0.00000000
|
|
27 0.77060974 -2.12393588 0.00000000 0.00000000 0.00000000
|
|
28 0.00000000 0.00000000 -2.00450049 0.01873756 0.05627343
|
|
29 -2.12393588 -0.77060974 0.00000000 0.00000000 0.00000000
|
|
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
31 -2.12394508 -0.77061307 0.00000000 0.00000000 0.00000000
|
|
32 1.72313575 -4.74926502 0.00000000 0.00000000 0.00000000
|
|
33 0.00000000 0.00000000 -2.00450049 0.01873756 0.05627343
|
|
34 0.77061307 -2.12394508 0.00000000 0.00000000 0.00000000
|
|
35 0.00000000 0.00000000 -4.48393956 0.04409774 0.12858454
|
|
36 0.00000000 0.00000000 1.07416031 -55.83146486 -52.50180976
|
|
37 0.00000000 0.00000000 -0.18863257 27.06879926 25.42583698
|
|
38 0.00000000 0.00000000 -0.83308674 32.89054012 31.01866457
|
|
39 0.00000000 0.00000000 -0.21127955 15.73716301 14.68607343
|
|
40 0.11007205 0.03993651 0.00000000 0.00000000 0.00000000
|
|
41 -0.03993651 0.11007205 0.00000000 0.00000000 0.00000000
|
|
42 0.00000000 0.00000000 -0.76975094 -0.02475964 0.08127184
|
|
43 -0.69984330 -0.25391824 0.00000000 0.00000000 0.00000000
|
|
44 0.25391824 -0.69984330 0.00000000 0.00000000 0.00000000
|
|
45 0.00000000 0.00000000 4.75231555 0.08983388 -0.30141090
|
|
46 0.05468107 0.01983947 0.00000000 0.00000000 0.00000000
|
|
47 -0.01983947 0.05468107 0.00000000 0.00000000 0.00000000
|
|
48 0.00000000 0.00000000 -0.39307855 -0.03937947 0.08129624
|
|
49 0.00000000 0.00000000 -0.04612090 -3.61755166 -3.40231012
|
|
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
51 0.00077304 0.00028047 0.00000000 0.00000000 0.00000000
|
|
52 0.00000000 0.00000000 -0.04612090 -3.61755166 -3.40231012
|
|
53 -0.00028047 0.00077304 0.00000000 0.00000000 0.00000000
|
|
54 0.00000000 0.00000000 -0.06190965 -3.62453548 -3.39197354
|
|
55 0.00000000 0.00000000 0.08457282 -3.37718918 -3.17680916
|
|
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
57 -0.00062494 -0.00022674 0.00000000 0.00000000 0.00000000
|
|
58 0.00000000 0.00000000 0.08457282 -3.37718918 -3.17680916
|
|
59 0.00022674 -0.00062494 0.00000000 0.00000000 0.00000000
|
|
60 0.00000000 0.00000000 0.09813935 -3.36397014 -3.19567159
|
|
61 0.38895840 0.14112249 0.00000000 0.00000000 0.00000000
|
|
62 -0.06311190 0.17394749 0.00000000 0.00000000 0.00000000
|
|
63 0.00000000 0.00000000 -1.17168431 -0.01495110 0.05738620
|
|
64 0.17394749 0.06311190 0.00000000 0.00000000 0.00000000
|
|
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
66 0.17405183 0.06314976 0.00000000 0.00000000 0.00000000
|
|
67 -0.14112249 0.38895840 0.00000000 0.00000000 0.00000000
|
|
68 0.00000000 0.00000000 -1.17168431 -0.01495110 0.05738620
|
|
69 -0.06314976 0.17405183 0.00000000 0.00000000 0.00000000
|
|
70 0.00000000 0.00000000 -2.62226719 -0.03543968 0.13121013
|
|
|
|
---------------------------------------
|
|
UHF spin-up orbital energies
|
|
---------------------------------------
|
|
1
|
|
1 -0.49993762
|
|
2 0.04596646
|
|
3 0.24542173
|
|
4 0.35101914
|
|
5 0.47444395
|
|
6 0.47806923
|
|
7 0.47806923
|
|
8 0.54493145
|
|
9 0.54493145
|
|
10 0.58405195
|
|
11 1.12855584
|
|
12 1.22279122
|
|
13 1.80046901
|
|
14 1.82492113
|
|
15 1.82492113
|
|
16 1.89507823
|
|
17 1.89507823
|
|
18 1.95044354
|
|
19 2.06813718
|
|
20 2.06813718
|
|
21 2.06815632
|
|
22 2.06815632
|
|
23 2.07366492
|
|
24 2.11291889
|
|
25 2.11291889
|
|
26 2.11292520
|
|
27 2.11292520
|
|
28 2.11756229
|
|
29 3.05789939
|
|
30 3.13483403
|
|
31 4.40043747
|
|
32 4.42987831
|
|
33 4.42987831
|
|
34 4.47999243
|
|
35 4.47999243
|
|
36 4.54615071
|
|
37 6.05499949
|
|
38 6.05499949
|
|
39 6.05500062
|
|
40 6.05500062
|
|
41 6.05500099
|
|
42 6.05500099
|
|
43 6.05510353
|
|
44 6.08670153
|
|
45 6.08670153
|
|
46 6.08670205
|
|
47 6.08670205
|
|
48 6.08670233
|
|
49 6.08670233
|
|
50 6.08680231
|
|
51 8.12083571
|
|
52 8.12083571
|
|
53 8.12083818
|
|
54 8.12083818
|
|
55 8.12243771
|
|
56 8.16497665
|
|
57 8.16497665
|
|
58 8.16497814
|
|
59 8.16497814
|
|
60 8.16657550
|
|
61 9.64027871
|
|
62 9.68964321
|
|
63 9.69991964
|
|
64 9.69991964
|
|
65 9.70282129
|
|
66 9.74349689
|
|
67 9.74349689
|
|
68 9.77264871
|
|
69 22.34849305
|
|
70 22.52908062
|
|
|
|
---------------------------------------
|
|
UHF spin-down orbital energies
|
|
---------------------------------------
|
|
1
|
|
1 -0.49993762
|
|
2 0.04596646
|
|
3 0.24542173
|
|
4 0.35101914
|
|
5 0.47444395
|
|
6 0.47806923
|
|
7 0.47806923
|
|
8 0.54493145
|
|
9 0.54493145
|
|
10 0.58405195
|
|
11 1.12855584
|
|
12 1.22279122
|
|
13 1.80046901
|
|
14 1.82492113
|
|
15 1.82492113
|
|
16 1.89507823
|
|
17 1.89507823
|
|
18 1.95044354
|
|
19 2.06813718
|
|
20 2.06813718
|
|
21 2.06815632
|
|
22 2.06815632
|
|
23 2.07366492
|
|
24 2.11291889
|
|
25 2.11291889
|
|
26 2.11292520
|
|
27 2.11292520
|
|
28 2.11756229
|
|
29 3.05789939
|
|
30 3.13483403
|
|
31 4.40043747
|
|
32 4.42987831
|
|
33 4.42987831
|
|
34 4.47999243
|
|
35 4.47999243
|
|
36 4.54615071
|
|
37 6.05499949
|
|
38 6.05499949
|
|
39 6.05500062
|
|
40 6.05500062
|
|
41 6.05500099
|
|
42 6.05500099
|
|
43 6.05510353
|
|
44 6.08670153
|
|
45 6.08670153
|
|
46 6.08670205
|
|
47 6.08670205
|
|
48 6.08670233
|
|
49 6.08670233
|
|
50 6.08680231
|
|
51 8.12083571
|
|
52 8.12083571
|
|
53 8.12083818
|
|
54 8.12083818
|
|
55 8.12243771
|
|
56 8.16497665
|
|
57 8.16497665
|
|
58 8.16497814
|
|
59 8.16497814
|
|
60 8.16657550
|
|
61 9.64027871
|
|
62 9.68964321
|
|
63 9.69991964
|
|
64 9.69991964
|
|
65 9.70282129
|
|
66 9.74349689
|
|
67 9.74349689
|
|
68 9.77264871
|
|
69 22.34849305
|
|
70 22.52908062
|
|
|
|
Total CPU time for UHF = 1.419 seconds
|
|
|
|
|
|
AO to MO transformation... Please be patient
|
|
|
|
Total CPU time for AO to MO transformation = 14.516 seconds
|
|
|
|
|
|
************************************************
|
|
| Configuration Interaction Singles |
|
|
************************************************
|
|
|
|
|
|
-------------------------------------------------------------
|
|
UCIS calculation: spin-conserved manifold
|
|
-------------------------------------------------------------
|
|
| State | Excitation energy (au) | Excitation energy (eV) |
|
|
-------------------------------------------------------------
|
|
| 1 | 0.390956 | 10.638451 |
|
|
| 2 | 0.391208 | 10.645312 |
|
|
| 3 | 0.475084 | 12.927687 |
|
|
| 4 | 0.476198 | 12.957997 |
|
|
| 5 | 0.585803 | 15.940520 |
|
|
| 6 | 0.596009 | 16.218233 |
|
|
| 7 | 0.596433 | 16.229780 |
|
|
| 8 | 0.596433 | 16.229780 |
|
|
| 9 | 0.602148 | 16.385291 |
|
|
| 10 | 0.602148 | 16.385291 |
|
|
| 11 | 0.735226 | 20.006520 |
|
|
| 12 | 0.735789 | 20.021848 |
|
|
| 13 | 0.901215 | 24.523304 |
|
|
| 14 | 0.901215 | 24.523304 |
|
|
| 15 | 0.901253 | 24.524337 |
|
|
| 16 | 0.901253 | 24.524337 |
|
|
| 17 | 0.904699 | 24.618121 |
|
|
| 18 | 0.905404 | 24.637291 |
|
|
| 19 | 1.229093 | 33.445324 |
|
|
| 20 | 1.229107 | 33.445714 |
|
|
-------------------------------------------------------------
|
|
|
|
---------------------------------------------------------------
|
|
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 -0.395544 0.156455 0.040804
|
|
3 -0.000000 -0.000000 0.211721 0.044826 0.014197
|
|
4 -0.000000 -0.000000 0.000000 0.000000 0.000000
|
|
5 -0.000000 -0.000000 -1.246604 1.554021 0.606900
|
|
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 1.325881 -0.166911 -0.000000 1.785820 0.716886
|
|
10 -0.166911 -1.325881 -0.000000 1.785820 0.716886
|
|
11 -0.000000 0.000000 -0.274302 0.075241 0.036880
|
|
12 -0.000000 0.000000 0.000000 0.000000 0.000000
|
|
13 0.014939 -0.000584 -0.000000 0.000224 0.000134
|
|
14 0.000584 0.014939 -0.000000 0.000224 0.000134
|
|
15 -0.000000 0.000000 -0.000000 0.000000 0.000000
|
|
16 -0.000000 -0.000000 0.000000 0.000000 0.000000
|
|
17 0.000000 0.000000 -0.000000 0.000000 0.000000
|
|
18 0.000000 -0.000000 0.055837 0.003118 0.001882
|
|
19 0.000000 0.000000 -0.000000 0.000000 0.000000
|
|
20 -0.000000 -0.000000 -0.009484 0.000090 0.000074
|
|
---------------------------------------------------------------
|
|
|
|
-------------------------------------------------------------
|
|
Excitation n. 1: 10.638451 eV f = 0.0000 <S**2> = 0.2998
|
|
-------------------------------------------------------------
|
|
1A -> 2A = 0.685821
|
|
1A -> 3A = 0.161330
|
|
1B -> 2B = -0.685821
|
|
1B -> 3B = 0.161330
|
|
|
|
-------------------------------------------------------------
|
|
Excitation n. 2: 10.645312 eV f = 0.0408 <S**2> = 0.3130
|
|
-------------------------------------------------------------
|
|
1A -> 2A = -0.687626
|
|
1A -> 3A = -0.148242
|
|
1B -> 2B = -0.687626
|
|
1B -> 3B = 0.148242
|
|
|
|
-------------------------------------------------------------
|
|
Excitation n. 3: 12.927687 eV f = 0.0142 <S**2> = 0.9242
|
|
-------------------------------------------------------------
|
|
1A -> 2A = 0.141753
|
|
1A -> 3A = -0.684971
|
|
1B -> 2B = 0.141753
|
|
1B -> 3B = 0.684971
|
|
|
|
-------------------------------------------------------------
|
|
Excitation n. 4: 12.957997 eV f = 0.0000 <S**2> = 0.9232
|
|
-------------------------------------------------------------
|
|
1A -> 2A = -0.156972
|
|
1A -> 3A = 0.682491
|
|
1B -> 2B = 0.156972
|
|
1B -> 3B = 0.682491
|
|
|
|
-------------------------------------------------------------
|
|
Excitation n. 5: 15.940520 eV f = 0.6069 <S**2> = 0.9272
|
|
-------------------------------------------------------------
|
|
1A -> 4A = -0.407735
|
|
1A -> 5A = -0.527167
|
|
1A -> 10A = 0.214402
|
|
1B -> 4B = 0.407735
|
|
1B -> 5B = 0.527167
|
|
1B -> 10B = 0.214402
|
|
|
|
-------------------------------------------------------------
|
|
Excitation n. 6: 16.218233 eV f = 0.0000 <S**2> = 0.9233
|
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1A -> 4A = -0.417827
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1A -> 5A = -0.521211
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1A -> 10A = 0.215861
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1B -> 4B = -0.417827
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1B -> 5B = -0.521211
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1B -> 10B = -0.215861
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Excitation n. 7: 16.229780 eV f = 0.0000 <S**2> = 1.0009
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1A -> 6A = 0.700055
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1B -> 6B = 0.687198
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1B -> 7B = 0.158856
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Excitation n. 8: 16.229780 eV f = 0.0000 <S**2> = 1.0009
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1A -> 7A = -0.700055
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1B -> 6B = 0.158856
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1B -> 7B = -0.687198
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Excitation n. 9: 16.385291 eV f = 0.7169 <S**2> = 0.9994
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1A -> 6A = 0.695155
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1A -> 7A = -0.118068
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1B -> 6B = -0.693567
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1B -> 7B = -0.127063
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Excitation n. 10: 16.385291 eV f = 0.7169 <S**2> = 0.9994
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1A -> 6A = -0.118068
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1A -> 7A = -0.695155
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1B -> 6B = -0.127063
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1B -> 7B = 0.693567
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Excitation n. 11: 20.006520 eV f = 0.0369 <S**2> = 0.8619
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1A -> 4A = 0.574348
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1A -> 5A = -0.394227
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1A -> 10A = 0.114948
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1B -> 4B = -0.574348
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1B -> 5B = 0.394227
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1B -> 10B = 0.114948
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Excitation n. 12: 20.021848 eV f = 0.0000 <S**2> = 0.8648
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1A -> 4A = -0.567319
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1A -> 5A = 0.402386
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1A -> 10A = -0.121030
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1B -> 4B = -0.567319
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1B -> 5B = 0.402386
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1B -> 10B = 0.121030
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Excitation n. 13: 24.523304 eV f = 0.0001 <S**2> = 1.0006
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1A -> 8A = 0.271491
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1A -> 9A = 0.651718
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1B -> 8B = 0.537766
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1B -> 9B = -0.457440
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Excitation n. 14: 24.523304 eV f = 0.0001 <S**2> = 1.0006
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1A -> 8A = -0.651718
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1A -> 9A = 0.271491
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1B -> 8B = 0.457440
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1B -> 9B = 0.537766
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|
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Excitation n. 15: 24.524337 eV f = 0.0000 <S**2> = 0.9991
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1A -> 8A = -0.566219
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1A -> 9A = -0.422073
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1B -> 8B = 0.229128
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|
1B -> 9B = -0.668020
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Excitation n. 16: 24.524337 eV f = 0.0000 <S**2> = 0.9991
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1A -> 8A = 0.422073
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1A -> 9A = -0.566219
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|
1B -> 8B = 0.668020
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|
1B -> 9B = 0.229128
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|
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Excitation n. 17: 24.618121 eV f = 0.0000 <S**2> = 1.0033
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1A -> 5A = 0.242539
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|
1A -> 10A = 0.659839
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|
1B -> 5B = 0.242539
|
|
1B -> 10B = -0.659839
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|
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Excitation n. 18: 24.637291 eV f = 0.0019 <S**2> = 0.9869
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1A -> 5A = -0.237918
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|
1A -> 10A = -0.661467
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|
1B -> 5B = 0.237918
|
|
1B -> 10B = -0.661467
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|
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Excitation n. 19: 33.445324 eV f = 0.0000 <S**2> = 1.0003
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|
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|
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1A -> 11A = 0.702292
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|
1B -> 11B = -0.702292
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|
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Excitation n. 20: 33.445714 eV f = 0.0001 <S**2> = 0.9999
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1A -> 11A = -0.702271
|
|
1B -> 11B = -0.702271
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|
|
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Thomas-Reiche-Kuhn sum rule = 2.134778
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|
|
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Total CPU time for CIS = 0.006 seconds
|
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|
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Total CPU time for QuAcK = 16.697 seconds
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