2587 lines
185 KiB
Plaintext
2587 lines
185 KiB
Plaintext
207 significant shell pairs computed in 0.000098 seconds
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0
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Computed Electron repulsion integrals Integrals in parallel in 2.677027 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 6.8975003579
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------------------
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Nuclear repulsion energy = 0.1449800577
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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 = 0.748 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 | -0.7848682524 | -0.3895045336 | 1.000000 |
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| 2 | -0.8683887837 | -0.4166953278 | 0.093750 |
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| 3 | -0.9687306633 | -0.5384738659 | 0.065363 |
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| 4 | -0.9960733244 | -0.5948125749 | 0.020983 |
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| 5 | -0.9994478753 | -0.6134623170 | 0.007247 |
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| 6 | -0.9998484046 | -0.6204083294 | 0.002948 |
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| 7 | -0.9999006516 | -0.6231298945 | 0.001185 |
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| 8 | -0.9999080243 | -0.6242077625 | 0.000474 |
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| 9 | -0.9999091145 | -0.6246349554 | 0.000188 |
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| 10 | -0.9999092797 | -0.6248040615 | 0.000075 |
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| 11 | -0.9999093051 | -0.6248709154 | 0.000030 |
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| 12 | -0.9999093090 | -0.6248973172 | 0.000012 |
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| 13 | -0.9999093096 | -0.6249077356 | 0.000005 |
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| 14 | -0.9999093097 | -0.6249118443 | 0.000002 |
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| 15 | -0.9999093097 | -0.6249134640 | 0.000001 |
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| 16 | -0.9999093097 | -0.6249141024 | 0.000000 |
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| 17 | -0.9999093097 | -0.6249143539 | 0.000000 |
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| 18 | -0.9999093097 | -0.6249144530 | 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: -1.2899025894 au
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One-electron a energy: -0.6449512947 au
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One-electron b energy: -0.6449512947 au
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Kinetic energy: 0.9996820047 au
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Kinetic a energy: 0.4998410023 au
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Kinetic b energy: 0.4998410023 au
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Potential energy: -2.2895845941 au
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Potential a energy: -1.1447922970 au
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Potential b energy: -1.1447922970 au
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-------------------------------------------------
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Two-electron energy: 0.1450132220 au
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Two-electron aa energy: 0.0000000000 au
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Two-electron ab energy: 0.1450132220 au
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Two-electron bb energy: -0.0000000000 au
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Hartree energy: 0.7699276750 au
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Hartree aa energy: 0.3124572265 au
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Hartree ab energy: 0.1450132220 au
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Hartree bb energy: 0.3124572265 au
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Exchange energy: -0.6249144530 au
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Exchange a energy: -0.3124572265 au
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Exchange b energy: -0.3124572265 au
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-------------------------------------------------
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Electronic energy: -1.1448893674 au
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Nuclear repulsion: 0.1449800577 au
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UHF energy: -0.9999093097 au
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-------------------------------------------------
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UHF HOMO a energy: -13.604008 eV
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UHF LUMO a energy: 1.248067 eV
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UHF HOMOa-LUMOa gap: 14.852074 eV
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-------------------------------------------------
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UHF HOMO b energy: -13.604008 eV
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UHF LUMO b energy: 1.248067 eV
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UHF HOMOb-LUMOb gap : 14.852074 eV
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-------------------------------------------------
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S (exact) : 1.000000
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S : 2.235400
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<S**2> (exact) : 0.000000
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<S**2> : 0.999253
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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 0.00409037 -0.72211031 0.12103578 0.03668685 -0.00162616
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2 -0.00014773 -0.02060505 -0.01488141 -0.35208486 0.09418386
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3 -0.00299043 0.77757171 0.09031899 2.89064631 -0.85596403
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4 0.00072189 -0.86997802 0.04396723 -1.77157334 0.60514356
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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 -0.00011328 -0.00065841 -0.06900553 -0.00496522 -0.41838318
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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 0.00058926 0.00238035 0.25062760 0.01819104 1.52389831
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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 -0.00013277 -0.00137078 -0.12834807 0.00182169 -0.73543104
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14 0.00002521 -0.00887175 -0.00125757 -0.02450045 0.00666831
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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 0.00002521 -0.00887175 -0.00125757 -0.02450045 0.00666831
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18 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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19 0.00007066 -0.00885564 -0.00061550 -0.02438857 0.00829042
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20 0.00034267 -0.07875501 -0.01018200 -0.31492804 0.09078701
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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
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23 0.00034267 -0.07875501 -0.01018200 -0.31492804 0.09078701
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24 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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25 0.00022045 -0.07884197 -0.01394919 -0.31504851 0.08413455
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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 -0.00008216 -0.00042106 -0.04500395 -0.00351487 -0.27459163
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|
29 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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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 0.00000000
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|
32 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
33 -0.00008216 -0.00042106 -0.04500395 -0.00351487 -0.27459163
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34 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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35 -0.00019232 -0.00094438 -0.10067405 -0.00792407 -0.61441507
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36 1.01079318 0.04335606 -0.05847323 0.06256692 -0.00142865
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37 -0.00496161 -0.00629461 -0.23353974 0.05931558 -0.00483474
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38 -0.00761195 0.10433861 2.52466029 -0.53822653 -0.05621520
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39 -0.00270264 -0.06789448 -1.96664388 0.43185697 0.03834010
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|
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 0.00001812 0.01954577 -0.00318505 0.17991759 0.65105199
|
|
43 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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|
44 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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|
45 -0.00006680 -0.06965847 0.01143086 -0.64867391 -2.35153485
|
|
46 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
47 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
48 0.00000986 0.03968241 -0.00634993 0.36129343 1.30030733
|
|
49 0.00072062 -0.00124831 -0.02319550 0.00405254 0.00109247
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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 0.00000000 0.00000000
|
|
52 0.00072062 -0.00124831 -0.02319550 0.00405254 0.00109247
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|
53 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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|
54 0.00072056 -0.00104773 -0.02319214 0.00501611 0.00140089
|
|
55 0.00094378 -0.01074991 -0.26691250 0.05895021 0.00653057
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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 0.00000000
|
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58 0.00094378 -0.01074991 -0.26691250 0.05895021 0.00653057
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59 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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60 0.00094531 -0.01224602 -0.26685766 0.05329677 0.00589531
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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 0.00001258 0.01267516 -0.00208069 0.11707408 0.42444264
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64 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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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 0.00001258 0.01267516 -0.00208069 0.11707408 0.42444264
|
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69 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
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70 0.00002787 0.02836834 -0.00464611 0.26191195 0.94921738
|
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6 7 8 9 10
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1 0.00000000 0.00000000 0.00000000 0.00000000 0.04545582
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2 0.00000000 0.00000000 0.00000000 0.00000000 -0.04893331
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3 0.00000000 0.00000000 0.00000000 0.00000000 0.40047608
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4 0.00000000 0.00000000 0.00000000 0.00000000 -0.37505502
|
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5 0.05091555 -0.00845089 0.77800287 -0.15880108 0.00000000
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6 -0.00845089 -0.05091555 -0.15880108 -0.77800287 0.00000000
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|
7 0.00000000 0.00000000 0.00000000 0.00000000 -0.66089432
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|
8 -0.18540897 0.03077392 -2.83371368 0.57839991 0.00000000
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|
9 0.03077392 0.18540897 0.57839991 2.83371368 0.00000000
|
|
10 0.00000000 0.00000000 0.00000000 0.00000000 2.40705670
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11 0.08864243 -0.01471275 1.51667004 -0.30957320 0.00000000
|
|
12 -0.01471275 -0.08864243 -0.30957320 -1.51667004 0.00000000
|
|
13 0.00000000 0.00000000 0.00000000 0.00000000 -1.35449018
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|
14 0.00000000 0.00000000 0.00000000 0.00000000 -0.00170894
|
|
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
16 -0.00015331 0.00002545 0.00000815 -0.00000166 0.00000000
|
|
17 0.00000000 0.00000000 0.00000000 0.00000000 -0.00170894
|
|
18 0.00002545 0.00015331 -0.00000166 -0.00000815 0.00000000
|
|
19 0.00000000 0.00000000 0.00000000 0.00000000 -0.00320982
|
|
20 0.00000000 0.00000000 0.00000000 0.00000000 -0.03715806
|
|
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
22 0.00062447 -0.00010365 -0.00003475 0.00000709 0.00000000
|
|
23 0.00000000 0.00000000 0.00000000 0.00000000 -0.03715806
|
|
24 -0.00010365 -0.00062447 0.00000709 0.00003475 0.00000000
|
|
25 0.00000000 0.00000000 0.00000000 0.00000000 -0.03044974
|
|
26 0.07481357 -0.01241745 1.13487299 -0.23164317 0.00000000
|
|
27 -0.00555325 -0.03345764 -0.10359398 -0.50753063 0.00000000
|
|
28 0.00000000 0.00000000 0.00000000 0.00000000 -0.42983558
|
|
29 0.03345764 -0.00555325 0.50753063 -0.10359398 0.00000000
|
|
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
31 0.03349510 -0.00555947 0.50752901 -0.10359365 0.00000000
|
|
32 -0.01241745 -0.07481357 -0.23164317 -1.13487299 0.00000000
|
|
33 0.00000000 0.00000000 0.00000000 0.00000000 -0.42983558
|
|
34 -0.00555947 -0.03349510 -0.10359365 -0.50752901 0.00000000
|
|
35 0.00000000 0.00000000 0.00000000 0.00000000 -0.96082161
|
|
36 0.00000000 0.00000000 0.00000000 0.00000000 -0.08682504
|
|
37 0.00000000 0.00000000 0.00000000 0.00000000 0.01540943
|
|
38 0.00000000 0.00000000 0.00000000 0.00000000 -0.28131415
|
|
39 0.00000000 0.00000000 0.00000000 0.00000000 0.41393462
|
|
40 0.72043058 -0.11957606 -0.03218063 0.00656851 0.00000000
|
|
41 -0.11957606 -0.72043058 0.00656851 0.03218063 0.00000000
|
|
42 0.00000000 0.00000000 0.00000000 0.00000000 -0.25386109
|
|
43 -2.60060672 0.43164508 0.11578198 -0.02363269 0.00000000
|
|
44 0.43164508 2.60060672 -0.02363269 -0.11578198 0.00000000
|
|
45 0.00000000 0.00000000 0.00000000 0.00000000 0.91216267
|
|
46 1.47514666 -0.24484279 -0.07858812 0.01604092 0.00000000
|
|
47 -0.24484279 -1.47514666 0.01604092 0.07858812 0.00000000
|
|
48 0.00000000 0.00000000 0.00000000 0.00000000 -0.64211354
|
|
49 0.00000000 0.00000000 0.00000000 0.00000000 0.00071814
|
|
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
51 0.00000875 -0.00000145 0.00016729 -0.00003415 0.00000000
|
|
52 0.00000000 0.00000000 0.00000000 0.00000000 0.00071814
|
|
53 -0.00000145 -0.00000875 -0.00003415 -0.00016729 0.00000000
|
|
54 0.00000000 0.00000000 0.00000000 0.00000000 0.00317174
|
|
55 0.00000000 0.00000000 0.00000000 0.00000000 0.02154353
|
|
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
57 -0.00003550 0.00000589 -0.00071095 0.00014512 0.00000000
|
|
58 0.00000000 0.00000000 0.00000000 0.00000000 0.02154353
|
|
59 0.00000589 0.00003550 0.00014512 0.00071095 0.00000000
|
|
60 0.00000000 0.00000000 0.00000000 0.00000000 0.01050128
|
|
61 1.04845854 -0.17402169 -0.04621819 0.00943377 0.00000000
|
|
62 -0.07782487 -0.46888492 0.00421891 0.02066940 0.00000000
|
|
63 0.00000000 0.00000000 0.00000000 0.00000000 -0.16287314
|
|
64 0.46888492 -0.07782487 -0.02066940 0.00421891 0.00000000
|
|
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
66 0.46888731 -0.07782526 -0.02062842 0.00421054 0.00000000
|
|
67 -0.17402169 -1.04845854 0.00943377 0.04621819 0.00000000
|
|
68 0.00000000 0.00000000 0.00000000 0.00000000 -0.16287314
|
|
69 -0.07782526 -0.46888731 0.00421054 0.02062842 0.00000000
|
|
70 0.00000000 0.00000000 0.00000000 0.00000000 -0.36363032
|
|
11 12 13 14 15
|
|
1 -0.06813864 -2.99575467 0.11516954 0.00000000 0.00000000
|
|
2 -0.05688146 -1.29302385 0.07375251 0.00000000 0.00000000
|
|
3 0.26421152 6.72226136 -0.39346458 0.00000000 0.00000000
|
|
4 -0.15712203 -0.61301147 0.14141088 0.00000000 0.00000000
|
|
5 0.00000000 0.00000000 0.00000000 0.19012936 -0.02692908
|
|
6 0.00000000 0.00000000 0.00000000 0.02692908 0.19012936
|
|
7 -0.03691079 0.01905568 -1.16251578 0.00000000 0.00000000
|
|
8 0.00000000 0.00000000 0.00000000 -0.71557776 0.10135125
|
|
9 0.00000000 0.00000000 0.00000000 -0.10135125 -0.71557776
|
|
10 0.13186077 -0.07069898 4.37224781 0.00000000 0.00000000
|
|
11 0.00000000 0.00000000 0.00000000 0.12553056 -0.01777959
|
|
12 0.00000000 0.00000000 0.00000000 0.01777959 0.12553056
|
|
13 -0.13209895 -0.00563876 -0.75340208 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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31 32 33 34 35
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17 0.00000040 0.00002232 0.00000000 0.00000000 -0.01209743
|
|
18 0.00000000 0.00000000 0.00028144 0.00064340 0.00000000
|
|
19 0.00000000 0.00000000 0.00000000 0.00000000 0.01491199
|
|
20 0.00000019 0.00001057 0.00000000 0.00000000 0.00892896
|
|
21 -0.00001221 0.00000022 0.00000000 0.00000000 0.00000000
|
|
22 0.00000000 0.00000000 0.00030486 -0.00013336 0.00000000
|
|
23 -0.00000019 -0.00001057 0.00000000 0.00000000 0.00892896
|
|
24 0.00000000 0.00000000 -0.00013336 -0.00030486 0.00000000
|
|
25 0.00000000 0.00000000 0.00000000 0.00000000 -0.00381669
|
|
26 0.00000000 0.00000000 -0.00117878 0.00051564 0.00000000
|
|
27 0.00000000 0.00000000 0.00023060 0.00052717 0.00000000
|
|
28 -0.00000000 -0.00000004 0.00000000 0.00000000 0.00663526
|
|
29 0.00000000 0.00000000 -0.00052717 0.00023060 0.00000000
|
|
30 0.00000005 -0.00000000 0.00000000 0.00000000 0.00000000
|
|
31 0.00000000 0.00000000 -0.00052791 0.00023092 0.00000000
|
|
32 0.00000000 0.00000000 0.00051564 0.00117878 0.00000000
|
|
33 0.00000000 0.00000004 0.00000000 0.00000000 0.00663526
|
|
34 0.00000000 0.00000000 0.00023092 0.00052791 0.00000000
|
|
35 0.00000000 0.00000000 0.00000000 0.00000000 0.01497991
|
|
36 0.00000000 0.00000000 0.00000000 0.00000000 0.03221673
|
|
37 0.00000000 0.00000000 0.00000000 0.00000000 -0.01591965
|
|
38 0.00000000 0.00000000 0.00000000 0.00000000 -0.00393930
|
|
39 0.00000000 0.00000000 0.00000000 0.00000000 -0.01831293
|
|
40 0.00000000 0.00000000 0.00000146 -0.00000064 0.00000000
|
|
41 0.00000000 0.00000000 -0.00000064 -0.00000146 0.00000000
|
|
42 0.00000000 0.00000000 0.00000000 0.00000000 0.00906000
|
|
43 0.00000000 0.00000000 0.00000551 -0.00000241 0.00000000
|
|
44 0.00000000 0.00000000 -0.00000241 -0.00000551 0.00000000
|
|
45 0.00000000 0.00000000 0.00000000 0.00000000 -0.02352611
|
|
46 0.00000000 0.00000000 0.00000348 -0.00000152 0.00000000
|
|
47 0.00000000 0.00000000 -0.00000152 -0.00000348 0.00000000
|
|
48 0.00000000 0.00000000 0.00000000 0.00000000 0.00663048
|
|
49 -0.01910376 -1.05967585 0.00000000 0.00000000 -0.61144676
|
|
50 1.22360828 -0.02205912 0.00000000 0.00000000 0.00000000
|
|
51 0.00000000 0.00000000 1.12122730 -0.49046137 0.00000000
|
|
52 0.01910376 1.05967585 -0.00000000 0.00000000 -0.61144676
|
|
53 0.00000000 -0.00000000 -0.49046137 -1.12122730 0.00000000
|
|
54 0.00000000 0.00000000 0.00000000 0.00000000 1.22422502
|
|
55 0.00930776 0.51629682 -0.00000000 0.00000000 0.29760469
|
|
56 -0.59616821 0.01074768 0.00000000 -0.00000000 0.00000000
|
|
57 0.00000000 -0.00000000 -0.54628624 0.23896341 0.00000000
|
|
58 -0.00930776 -0.51629682 0.00000000 0.00000000 0.29760469
|
|
59 -0.00000000 0.00000000 0.23896341 0.54628624 0.00000000
|
|
60 0.00000000 0.00000000 0.00000000 0.00000000 -0.59766496
|
|
61 0.00000000 0.00000000 -0.00000544 0.00000238 0.00000000
|
|
62 0.00000000 0.00000000 0.00000106 0.00000243 0.00000000
|
|
63 0.00000003 0.00000154 0.00000000 0.00000000 0.00365772
|
|
64 0.00000000 0.00000000 -0.00000243 0.00000106 0.00000000
|
|
65 -0.00000178 0.00000003 0.00000000 0.00000000 0.00000000
|
|
66 0.00000000 0.00000000 -0.00000520 0.00000227 0.00000000
|
|
67 0.00000000 0.00000000 0.00000238 0.00000544 0.00000000
|
|
68 -0.00000003 -0.00000154 0.00000000 0.00000000 0.00365772
|
|
69 0.00000000 0.00000000 0.00000227 0.00000520 0.00000000
|
|
70 0.00000000 0.00000000 0.00000000 0.00000000 0.00864068
|
|
56 57 58 59 60
|
|
1 0.00000000 0.00000000 0.00000000 0.00000000 -0.03825064
|
|
2 0.00000000 0.00000000 0.00000000 0.00000000 0.01881969
|
|
3 0.00000000 0.00000000 0.00000000 0.00000000 0.00518140
|
|
4 0.00000000 0.00000000 0.00000000 0.00000000 0.02100339
|
|
5 0.00000000 0.00000000 0.00000141 -0.00000007 0.00000000
|
|
6 0.00000000 0.00000000 -0.00000007 -0.00000141 0.00000000
|
|
7 0.00000000 0.00000000 0.00000000 0.00000000 0.00951178
|
|
8 0.00000000 0.00000000 0.00000861 -0.00000040 0.00000000
|
|
9 0.00000000 0.00000000 -0.00000040 -0.00000861 0.00000000
|
|
10 0.00000000 0.00000000 0.00000000 0.00000000 -0.02452500
|
|
11 0.00000000 0.00000000 0.00000339 -0.00000016 0.00000000
|
|
12 0.00000000 0.00000000 -0.00000016 -0.00000339 0.00000000
|
|
13 0.00000000 0.00000000 0.00000000 0.00000000 0.00684777
|
|
14 0.00460180 1.05949040 -0.00000000 -0.00000000 0.61113941
|
|
15 -1.22339414 0.00531370 0.00000000 0.00000000 0.00000000
|
|
16 -0.00000000 -0.00000000 -1.22208673 0.05678509 0.00000000
|
|
17 -0.00460180 -1.05949040 0.00000000 0.00000000 0.61113941
|
|
18 0.00000000 0.00000000 0.05678509 1.22208673 0.00000000
|
|
19 0.00000000 0.00000000 0.00000000 0.00000000 -1.22391708
|
|
20 -0.00223186 -0.51385026 0.00000000 0.00000000 -0.29599712
|
|
21 0.59334317 -0.00257713 -0.00000000 -0.00000000 0.00000000
|
|
22 0.00000000 0.00000000 0.59270904 -0.02754063 0.00000000
|
|
23 0.00223186 0.51385026 -0.00000000 -0.00000000 -0.29599712
|
|
24 -0.00000000 -0.00000000 -0.02754063 -0.59270904 0.00000000
|
|
25 0.00000000 0.00000000 0.00000000 0.00000000 0.59488523
|
|
26 0.00000000 0.00000000 -0.00000722 0.00000034 0.00000000
|
|
27 0.00000000 0.00000000 0.00000015 0.00000323 0.00000000
|
|
28 0.00000001 0.00000170 0.00000000 0.00000000 0.00381758
|
|
29 0.00000000 0.00000000 -0.00000323 0.00000015 0.00000000
|
|
30 -0.00000196 0.00000001 0.00000000 0.00000000 0.00000000
|
|
31 0.00000000 0.00000000 -0.00000682 0.00000032 0.00000000
|
|
32 0.00000000 0.00000000 0.00000034 0.00000722 0.00000000
|
|
33 -0.00000001 -0.00000170 0.00000000 0.00000000 0.00381758
|
|
34 0.00000000 0.00000000 0.00000032 0.00000682 0.00000000
|
|
35 0.00000000 0.00000000 0.00000000 0.00000000 0.00898879
|
|
36 0.00000000 0.00000000 0.00000000 0.00000000 0.23030707
|
|
37 0.00000000 0.00000000 0.00000000 0.00000000 -0.10720577
|
|
38 0.00000000 0.00000000 0.00000000 0.00000000 -0.05324320
|
|
39 0.00000000 0.00000000 0.00000000 0.00000000 -0.10272212
|
|
40 0.00000000 0.00000000 -0.00166731 0.00007747 0.00000000
|
|
41 0.00000000 0.00000000 0.00007747 0.00166731 0.00000000
|
|
42 0.00000000 0.00000000 0.00000000 0.00000000 0.01877141
|
|
43 0.00000000 0.00000000 0.00345257 -0.00016043 0.00000000
|
|
44 0.00000000 0.00000000 -0.00016043 -0.00345257 0.00000000
|
|
45 0.00000000 0.00000000 0.00000000 0.00000000 -0.04034813
|
|
46 0.00000000 0.00000000 -0.00093886 0.00004362 0.00000000
|
|
47 0.00000000 0.00000000 0.00004362 0.00093886 0.00000000
|
|
48 0.00000000 0.00000000 0.00000000 0.00000000 0.01103908
|
|
49 -0.00000010 -0.00002247 0.00000000 0.00000000 -0.00625060
|
|
50 0.00002595 -0.00000011 0.00000000 0.00000000 0.00000000
|
|
51 0.00000000 0.00000000 -0.00070601 0.00003281 0.00000000
|
|
52 0.00000010 0.00002247 0.00000000 0.00000000 -0.00625060
|
|
53 0.00000000 0.00000000 0.00003281 0.00070601 0.00000000
|
|
54 0.00000000 0.00000000 0.00000000 0.00000000 0.02088248
|
|
55 0.00000005 0.00001124 0.00000000 0.00000000 0.00082923
|
|
56 -0.00001297 0.00000006 0.00000000 0.00000000 0.00000000
|
|
57 0.00000000 0.00000000 0.00035219 -0.00001636 0.00000000
|
|
58 -0.00000005 -0.00001124 0.00000000 0.00000000 0.00082923
|
|
59 0.00000000 0.00000000 -0.00001636 -0.00035219 0.00000000
|
|
60 0.00000000 0.00000000 0.00000000 0.00000000 -0.01276675
|
|
61 0.00000000 0.00000000 -0.00105899 0.00004921 0.00000000
|
|
62 0.00000000 0.00000000 0.00002201 0.00047360 0.00000000
|
|
63 -0.00000000 -0.00000007 0.00000000 0.00000000 0.00566369
|
|
64 0.00000000 0.00000000 -0.00047360 0.00002201 0.00000000
|
|
65 0.00000008 -0.00000000 0.00000000 0.00000000 0.00000000
|
|
66 0.00000000 0.00000000 -0.00047478 0.00002206 0.00000000
|
|
67 0.00000000 0.00000000 0.00004921 0.00105899 0.00000000
|
|
68 0.00000000 0.00000007 0.00000000 0.00000000 0.00566369
|
|
69 0.00000000 0.00000000 0.00002206 0.00047478 0.00000000
|
|
70 0.00000000 0.00000000 0.00000000 0.00000000 0.01281759
|
|
61 62 63 64 65
|
|
1 0.60203502 5.79868513 0.00000000 -0.00000000 13.51272623
|
|
2 -0.15240027 -1.33287723 0.00000000 0.00000000 -3.03695214
|
|
3 -0.37442136 -3.75960990 -0.00000000 0.00000000 -8.95076927
|
|
4 -0.19115696 -1.57363667 0.00000000 0.00000000 -3.55804369
|
|
5 0.00000000 0.00000000 -0.08301899 -0.01690595 0.00000000
|
|
6 0.00000000 0.00000000 -0.01690595 0.08301899 0.00000000
|
|
7 0.04541450 0.46379851 0.00000000 0.00000000 -0.38712873
|
|
8 0.00000000 0.00000000 0.57725210 0.11755135 0.00000000
|
|
9 0.00000000 0.00000000 0.11755135 -0.57725210 0.00000000
|
|
10 -0.43005358 -3.27431877 0.00000000 -0.00000000 2.69139121
|
|
11 0.00000000 0.00000000 -0.04011281 -0.00816855 0.00000000
|
|
12 0.00000000 0.00000000 -0.00816855 0.04011281 0.00000000
|
|
13 0.00237942 0.22196941 0.00000000 0.00000000 -0.18537769
|
|
14 -0.02456093 -0.23086272 0.00000000 0.00000000 -0.53750495
|
|
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
16 0.00000000 0.00000000 -0.00067118 -0.00013668 0.00000000
|
|
17 -0.02456093 -0.23086272 0.00000000 0.00000000 -0.53750495
|
|
18 0.00000000 0.00000000 -0.00013668 0.00067118 0.00000000
|
|
19 -0.00613104 -0.22399427 0.00000000 0.00000000 -0.54249288
|
|
20 0.04284229 0.36796591 0.00000000 0.00000000 0.88080322
|
|
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
22 0.00000000 0.00000000 0.00053151 0.00010824 0.00000000
|
|
23 0.04284229 0.36796591 0.00000000 0.00000000 0.88080322
|
|
24 0.00000000 0.00000000 0.00010824 -0.00053151 0.00000000
|
|
25 0.02593158 0.36255903 0.00000000 0.00000000 0.88495923
|
|
26 0.00000000 0.00000000 -0.32690106 -0.06656998 0.00000000
|
|
27 0.00000000 0.00000000 -0.02977100 0.14619460 0.00000000
|
|
28 0.11767858 0.83211472 0.00000000 0.00000000 -0.68194656
|
|
29 0.00000000 0.00000000 -0.14619460 -0.02977100 0.00000000
|
|
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
31 0.00000000 0.00000000 -0.14611099 -0.02975397 0.00000000
|
|
32 0.00000000 0.00000000 -0.06656998 0.32690106 0.00000000
|
|
33 0.11767858 0.83211472 0.00000000 0.00000000 -0.68194656
|
|
34 0.00000000 0.00000000 -0.02975397 0.14611099 0.00000000
|
|
35 0.26024065 1.85980876 0.00000000 0.00000000 -1.52420044
|
|
36 14.83219017 0.15251100 0.00000000 0.00000000 -0.39410127
|
|
37 -3.35038275 -0.03469044 0.00000000 0.00000000 0.07505221
|
|
38 -9.81627518 -0.08789793 0.00000000 0.00000000 0.27105286
|
|
39 -3.91968102 -0.05670790 0.00000000 0.00000000 0.08200070
|
|
40 0.00000000 0.00000000 -1.34453080 -0.27379962 0.00000000
|
|
41 0.00000000 0.00000000 -0.27379962 1.34453080 0.00000000
|
|
42 0.07183167 -1.11877906 0.00000000 0.00000000 0.40589354
|
|
43 0.00000000 0.00000000 8.88062611 1.80844654 0.00000000
|
|
44 0.00000000 0.00000000 1.80844654 -8.88062611 -0.00000000
|
|
45 -0.50703951 7.48953452 0.00000000 0.00000000 -2.60970659
|
|
46 0.00000000 0.00000000 -0.65740481 -0.13387361 0.00000000
|
|
47 0.00000000 0.00000000 -0.13387361 0.65740481 0.00000000
|
|
48 0.03363871 -0.53860919 0.00000000 0.00000000 0.21560373
|
|
49 -0.58850932 -0.00988270 0.00000000 0.00000000 0.01674023
|
|
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
51 0.00000000 0.00000000 0.00003929 0.00000800 0.00000000
|
|
52 -0.58850932 -0.00988270 0.00000000 0.00000000 0.01674023
|
|
53 0.00000000 0.00000000 0.00000800 -0.00003929 0.00000000
|
|
54 -0.58977240 -0.00200722 0.00000000 0.00000000 0.03130400
|
|
55 0.97255003 0.01147313 0.00000000 0.00000000 -0.02146591
|
|
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
57 0.00000000 0.00000000 -0.00003152 -0.00000642 0.00000000
|
|
58 0.97255003 0.01147313 0.00000000 0.00000000 -0.02146591
|
|
59 0.00000000 0.00000000 -0.00000642 0.00003152 0.00000000
|
|
60 0.97362252 0.00442341 0.00000000 0.00000000 -0.03542886
|
|
61 0.00000000 0.00000000 -4.97895852 -1.01391278 0.00000000
|
|
62 0.00000000 0.00000000 -0.45343558 2.22665794 0.00000000
|
|
63 0.12903816 -1.88440361 0.00000000 0.00000000 0.64788514
|
|
64 0.00000000 0.00000000 -2.22665794 -0.45343558 0.00000000
|
|
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
66 0.00000000 0.00000000 -2.22665298 -0.45343457 0.00000000
|
|
67 0.00000000 0.00000000 -1.01391278 4.97895852 0.00000000
|
|
68 0.12903816 -1.88440361 0.00000000 0.00000000 0.64788514
|
|
69 0.00000000 0.00000000 -0.45343457 2.22665298 0.00000000
|
|
70 0.28836163 -4.21245971 0.00000000 0.00000000 1.45115349
|
|
66 67 68 69 70
|
|
1 0.00000000 0.00000000 2.16791509 51.79758921 56.48464083
|
|
2 0.00000000 0.00000000 -0.43648157 -25.11367515 -27.35814534
|
|
3 0.00000000 0.00000000 -1.53214149 -30.50606798 -33.36133574
|
|
4 0.00000000 0.00000000 -0.51790877 -14.60935398 -15.81102277
|
|
5 1.35512650 0.00676779 0.00000000 0.00000000 0.00000000
|
|
6 0.00676779 -1.35512650 0.00000000 0.00000000 0.00000000
|
|
7 0.00000000 0.00000000 1.24602780 -0.04071502 0.08503304
|
|
8 -9.01262929 -0.04501097 0.00000000 0.00000000 0.00000000
|
|
9 -0.04501097 9.01262929 0.00000000 0.00000000 0.00000000
|
|
10 0.00000000 0.00000000 -8.06565739 0.14937256 -0.31575053
|
|
11 0.66664565 0.00332937 0.00000000 0.00000000 0.00000000
|
|
12 0.00332937 -0.66664565 0.00000000 0.00000000 0.00000000
|
|
13 0.00000000 0.00000000 0.62420820 -0.05032225 0.08017971
|
|
14 0.00000000 0.00000000 -0.09346223 3.35525761 3.66080608
|
|
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
16 -0.00005128 -0.00000026 0.00000000 0.00000000 0.00000000
|
|
17 0.00000000 0.00000000 -0.09346223 3.35525761 3.66080608
|
|
18 -0.00000026 0.00005128 0.00000000 0.00000000 0.00000000
|
|
19 0.00000000 0.00000000 -0.10409985 3.36338769 3.65087643
|
|
20 0.00000000 0.00000000 0.15394151 3.13340860 3.41644592
|
|
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
22 0.00004082 0.00000020 0.00000000 0.00000000 0.00000000
|
|
23 0.00000000 0.00000000 0.15394151 3.13340860 3.41644592
|
|
24 0.00000020 -0.00004082 0.00000000 0.00000000 0.00000000
|
|
25 0.00000000 0.00000000 0.16309827 3.11848841 3.43419942
|
|
26 5.05562487 0.02524886 0.00000000 0.00000000 0.00000000
|
|
27 0.01129163 -2.26094418 0.00000000 0.00000000 0.00000000
|
|
28 0.00000000 0.00000000 2.01025951 -0.02688453 0.06070702
|
|
29 2.26094418 0.01129163 0.00000000 0.00000000 0.00000000
|
|
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
31 2.26095068 0.01129166 0.00000000 0.00000000 0.00000000
|
|
32 0.02524886 -5.05562487 0.00000000 0.00000000 0.00000000
|
|
33 0.00000000 0.00000000 2.01025951 -0.02688453 0.06070702
|
|
34 0.01129166 -2.26095068 0.00000000 0.00000000 0.00000000
|
|
35 0.00000000 0.00000000 4.49660257 -0.06248737 0.13856093
|
|
36 0.00000000 0.00000000 -1.24672437 56.27631129 -52.02016286
|
|
37 0.00000000 0.00000000 0.22208932 -27.28351207 25.19431001
|
|
38 0.00000000 0.00000000 0.95073676 -33.15238542 30.73234658
|
|
39 0.00000000 0.00000000 0.25790259 -15.86249389 14.55211729
|
|
40 -0.10176835 -0.00050825 0.00000000 0.00000000 0.00000000
|
|
41 -0.00050825 0.10176835 0.00000000 0.00000000 0.00000000
|
|
42 0.00000000 0.00000000 0.74076903 0.03355177 0.08809109
|
|
43 0.64727612 0.00323263 0.00000000 0.00000000 0.00000000
|
|
44 0.00323263 -0.64727612 0.00000000 0.00000000 0.00000000
|
|
45 0.00000000 0.00000000 -4.58702815 -0.12277694 -0.32693726
|
|
46 -0.05052880 -0.00025235 0.00000000 0.00000000 0.00000000
|
|
47 -0.00025235 0.05052880 0.00000000 0.00000000 0.00000000
|
|
48 0.00000000 0.00000000 0.37734428 0.04352885 0.08404909
|
|
49 0.00000000 0.00000000 0.05555482 3.64575017 -3.37180772
|
|
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
51 -0.00065252 -0.00000326 0.00000000 0.00000000 0.00000000
|
|
52 0.00000000 0.00000000 0.05555482 3.64575017 -3.37180772
|
|
53 -0.00000326 0.00065252 0.00000000 0.00000000 0.00000000
|
|
54 0.00000000 0.00000000 0.06948301 3.65302321 -3.36125342
|
|
55 0.00000000 0.00000000 -0.09748515 3.40466406 -3.14670995
|
|
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
57 0.00052673 0.00000263 0.00000000 0.00000000 0.00000000
|
|
58 0.00000000 0.00000000 -0.09748515 3.40466406 -3.14670995
|
|
59 0.00000263 -0.00052673 0.00000000 0.00000000 0.00000000
|
|
60 0.00000000 0.00000000 -0.10947512 3.39126777 -3.16562555
|
|
61 -0.35978575 -0.00179685 0.00000000 0.00000000 0.00000000
|
|
62 -0.00080357 0.16090108 0.00000000 0.00000000 0.00000000
|
|
63 0.00000000 0.00000000 1.13188674 0.02177746 0.06270509
|
|
64 -0.16090108 -0.00080357 0.00000000 0.00000000 0.00000000
|
|
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
66 -0.16098570 -0.00080400 0.00000000 0.00000000 0.00000000
|
|
67 -0.00179685 0.35978575 0.00000000 0.00000000 0.00000000
|
|
68 0.00000000 0.00000000 1.13188674 0.02177746 0.06270509
|
|
69 -0.00080400 0.16098570 0.00000000 0.00000000 0.00000000
|
|
70 0.00000000 0.00000000 2.53297909 0.05082430 0.14321234
|
|
|
|
-----------------------------------------
|
|
UHF spin-down orbital coefficients
|
|
-----------------------------------------
|
|
1 2 3 4 5
|
|
1 -1.01079318 0.04335606 -0.05847323 0.06256692 0.00142865
|
|
2 0.00496161 -0.00629461 -0.23353974 0.05931558 0.00483474
|
|
3 0.00761195 0.10433861 2.52466029 -0.53822653 0.05621520
|
|
4 0.00270264 -0.06789448 -1.96664388 0.43185697 -0.03834010
|
|
5 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
6 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
7 0.00001812 -0.01954577 0.00318505 -0.17991759 0.65105199
|
|
8 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
9 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
10 -0.00006680 0.06965847 -0.01143086 0.64867391 -2.35153485
|
|
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16 17 18 19 20
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21 22 23 24 25
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1 0.00000000 0.00000000 0.00963234 0.00000000 0.00000000
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2 0.00000000 0.00000000 0.02419206 0.00000000 0.00000000
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|
|
12 0.00000000 0.00000000 0.04997915 -0.66903311 0.00000000
|
|
13 0.03363871 -0.53860919 0.00000000 0.00000000 0.21560373
|
|
14 0.58850932 0.00988270 0.00000000 0.00000000 -0.01674023
|
|
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
16 0.00000000 0.00000000 0.00003999 0.00000299 0.00000000
|
|
17 0.58850932 0.00988270 0.00000000 0.00000000 -0.01674023
|
|
18 0.00000000 0.00000000 0.00000299 -0.00003999 0.00000000
|
|
19 0.58977240 0.00200722 0.00000000 0.00000000 -0.03130400
|
|
20 -0.97255003 -0.01147313 0.00000000 0.00000000 0.02146591
|
|
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
22 0.00000000 0.00000000 -0.00003207 -0.00000240 0.00000000
|
|
23 -0.97255003 -0.01147313 0.00000000 0.00000000 0.02146591
|
|
24 0.00000000 0.00000000 -0.00000240 0.00003207 0.00000000
|
|
25 -0.97362252 -0.00442341 0.00000000 0.00000000 0.03542886
|
|
26 0.00000000 0.00000000 5.06702732 0.37852497 0.00000000
|
|
27 0.00000000 0.00000000 0.16928151 -2.26604351 0.00000000
|
|
28 0.12903816 -1.88440361 0.00000000 0.00000000 0.64788514
|
|
29 0.00000000 0.00000000 2.26604351 0.16928151 0.00000000
|
|
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
31 0.00000000 0.00000000 2.26603846 0.16928114 0.00000000
|
|
32 0.00000000 0.00000000 0.37852497 -5.06702732 0.00000000
|
|
33 0.12903816 -1.88440361 0.00000000 0.00000000 0.64788514
|
|
34 0.00000000 0.00000000 0.16928114 -2.26603846 0.00000000
|
|
35 0.28836163 -4.21245971 0.00000000 0.00000000 1.45115349
|
|
36 -0.60203502 -5.79868513 0.00000000 0.00000000 -13.51272623
|
|
37 0.15240027 1.33287723 0.00000000 0.00000000 3.03695214
|
|
38 0.37442136 3.75960990 0.00000000 0.00000000 8.95076927
|
|
39 0.19115696 1.57363667 0.00000000 0.00000000 3.55804369
|
|
40 0.00000000 0.00000000 0.08448745 0.00631151 0.00000000
|
|
41 0.00000000 0.00000000 0.00631151 -0.08448745 0.00000000
|
|
42 0.04541450 0.46379851 0.00000000 0.00000000 -0.38712873
|
|
43 0.00000000 0.00000000 -0.58746265 -0.04388555 0.00000000
|
|
44 0.00000000 0.00000000 -0.04388555 0.58746265 0.00000000
|
|
45 -0.43005358 -3.27431877 0.00000000 0.00000000 2.69139121
|
|
46 0.00000000 0.00000000 0.04082233 0.00304957 0.00000000
|
|
47 0.00000000 0.00000000 0.00304957 -0.04082233 0.00000000
|
|
48 0.00237942 0.22196941 0.00000000 0.00000000 -0.18537769
|
|
49 0.02456093 0.23086272 0.00000000 0.00000000 0.53750495
|
|
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
51 0.00000000 0.00000000 -0.00068306 -0.00005103 0.00000000
|
|
52 0.02456093 0.23086272 0.00000000 0.00000000 0.53750495
|
|
53 0.00000000 0.00000000 -0.00005103 0.00068306 0.00000000
|
|
54 0.00613104 0.22399427 0.00000000 0.00000000 0.54249288
|
|
55 -0.04284229 -0.36796591 0.00000000 0.00000000 -0.88080322
|
|
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
57 0.00000000 0.00000000 0.00054091 0.00004041 0.00000000
|
|
58 -0.04284229 -0.36796591 0.00000000 0.00000000 -0.88080322
|
|
59 0.00000000 0.00000000 0.00004041 -0.00054091 0.00000000
|
|
60 -0.02593158 -0.36255903 0.00000000 0.00000000 -0.88495923
|
|
61 0.00000000 0.00000000 0.33268335 0.02485263 0.00000000
|
|
62 0.00000000 0.00000000 0.01111443 -0.14878052 0.00000000
|
|
63 0.11767858 0.83211472 0.00000000 0.00000000 -0.68194656
|
|
64 0.00000000 0.00000000 0.14878052 0.01111443 0.00000000
|
|
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
66 0.00000000 0.00000000 0.14869543 0.01110808 0.00000000
|
|
67 0.00000000 0.00000000 0.02485263 -0.33268335 0.00000000
|
|
68 0.11767858 0.83211472 0.00000000 0.00000000 -0.68194656
|
|
69 0.00000000 0.00000000 0.01110808 -0.14869543 0.00000000
|
|
70 0.26024065 1.85980876 0.00000000 0.00000000 -1.52420044
|
|
66 67 68 69 70
|
|
1 0.00000000 0.00000000 1.24672437 56.27631133 52.02016282
|
|
2 0.00000000 0.00000000 -0.22208932 -27.28351209 -25.19430999
|
|
3 0.00000000 0.00000000 -0.95073676 -33.15238545 -30.73234655
|
|
4 0.00000000 0.00000000 -0.25790259 -15.86249390 -14.55211728
|
|
5 0.09975794 -0.02013479 0.00000000 0.00000000 0.00000000
|
|
6 0.02013479 0.09975794 0.00000000 0.00000000 0.00000000
|
|
7 0.00000000 0.00000000 0.74076903 -0.03355177 0.08809109
|
|
8 -0.63448931 0.12806306 0.00000000 0.00000000 0.00000000
|
|
9 -0.12806306 -0.63448931 0.00000000 0.00000000 0.00000000
|
|
10 0.00000000 0.00000000 -4.58702815 0.12277694 -0.32693726
|
|
11 0.04953061 -0.00999708 0.00000000 0.00000000 0.00000000
|
|
12 0.00999708 0.04953061 0.00000000 0.00000000 0.00000000
|
|
13 0.00000000 0.00000000 0.37734428 -0.04352885 0.08404909
|
|
14 0.00000000 0.00000000 -0.05555482 3.64575017 3.37180772
|
|
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
16 -0.00063963 0.00012910 0.00000000 0.00000000 0.00000000
|
|
17 0.00000000 0.00000000 -0.05555482 3.64575017 3.37180772
|
|
18 -0.00012910 -0.00063963 0.00000000 0.00000000 0.00000000
|
|
19 0.00000000 0.00000000 -0.06948301 3.65302321 3.36125342
|
|
20 0.00000000 0.00000000 0.09748515 3.40466407 3.14670995
|
|
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
22 0.00051633 -0.00010421 0.00000000 0.00000000 0.00000000
|
|
23 0.00000000 0.00000000 0.09748515 3.40466407 3.14670995
|
|
24 0.00010421 0.00051633 0.00000000 0.00000000 0.00000000
|
|
25 0.00000000 0.00000000 0.10947512 3.39126777 3.16562555
|
|
26 0.35267825 -0.07118332 0.00000000 0.00000000 0.00000000
|
|
27 0.03183415 0.15772251 0.00000000 0.00000000 0.00000000
|
|
28 0.00000000 0.00000000 1.13188674 -0.02177746 0.06270509
|
|
29 0.15772251 -0.03183415 0.00000000 0.00000000 0.00000000
|
|
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
31 0.15780546 -0.03185089 0.00000000 0.00000000 0.00000000
|
|
32 0.07118332 0.35267825 0.00000000 0.00000000 0.00000000
|
|
33 0.00000000 0.00000000 1.13188674 -0.02177746 0.06270509
|
|
34 0.03185089 0.15780546 0.00000000 0.00000000 0.00000000
|
|
35 0.00000000 0.00000000 2.53297909 -0.05082430 0.14321234
|
|
36 0.00000000 0.00000000 -2.16791509 51.79758917 -56.48464087
|
|
37 0.00000000 0.00000000 0.43648157 -25.11367513 27.35814536
|
|
38 0.00000000 0.00000000 1.53214149 -30.50606795 33.36133576
|
|
39 0.00000000 0.00000000 0.51790877 -14.60935397 15.81102278
|
|
40 -1.32835624 0.26811068 0.00000000 0.00000000 0.00000000
|
|
41 -0.26811068 -1.32835624 0.00000000 0.00000000 0.00000000
|
|
42 0.00000000 0.00000000 1.24602780 0.04071502 0.08503304
|
|
43 8.83458655 -1.78314139 0.00000000 0.00000000 0.00000000
|
|
44 1.78314139 8.83458655 0.00000000 0.00000000 0.00000000
|
|
45 0.00000000 0.00000000 -8.06565739 -0.14937256 -0.31575053
|
|
46 -0.65347619 0.13189530 0.00000000 0.00000000 0.00000000
|
|
47 -0.13189530 -0.65347619 0.00000000 0.00000000 0.00000000
|
|
48 0.00000000 0.00000000 0.62420820 0.05032225 0.08017971
|
|
49 0.00000000 0.00000000 0.09346223 3.35525761 -3.66080609
|
|
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
51 -0.00005027 0.00001015 0.00000000 0.00000000 0.00000000
|
|
52 0.00000000 0.00000000 0.09346223 3.35525761 -3.66080609
|
|
53 -0.00001015 -0.00005027 0.00000000 0.00000000 0.00000000
|
|
54 0.00000000 0.00000000 0.10409985 3.36338768 -3.65087643
|
|
55 0.00000000 0.00000000 -0.15394151 3.13340860 -3.41644592
|
|
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
57 0.00004002 -0.00000808 0.00000000 0.00000000 0.00000000
|
|
58 0.00000000 0.00000000 -0.15394151 3.13340860 -3.41644592
|
|
59 0.00000808 0.00004002 0.00000000 0.00000000 0.00000000
|
|
60 0.00000000 0.00000000 -0.16309827 3.11848841 -3.43419943
|
|
61 -4.95575198 1.00025128 0.00000000 0.00000000 0.00000000
|
|
62 -0.44732597 -2.21627966 0.00000000 0.00000000 0.00000000
|
|
63 0.00000000 0.00000000 2.01025951 0.02688453 0.06070702
|
|
64 -2.21627966 0.44732597 0.00000000 0.00000000 0.00000000
|
|
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
66 -2.21628604 0.44732726 0.00000000 0.00000000 0.00000000
|
|
67 -1.00025128 -4.95575198 0.00000000 0.00000000 0.00000000
|
|
68 0.00000000 0.00000000 2.01025951 0.02688453 0.06070702
|
|
69 -0.44732726 -2.21628604 0.00000000 0.00000000 0.00000000
|
|
70 0.00000000 0.00000000 4.49660257 0.06248737 0.13856093
|
|
|
|
---------------------------------------
|
|
UHF spin-up orbital energies
|
|
---------------------------------------
|
|
1
|
|
1 -0.49993807
|
|
2 0.04586560
|
|
3 0.24473316
|
|
4 0.35089494
|
|
5 0.47726975
|
|
6 0.47814289
|
|
7 0.47814289
|
|
8 0.54486606
|
|
9 0.54486606
|
|
10 0.57909515
|
|
11 1.12836801
|
|
12 1.22256943
|
|
13 1.80455577
|
|
14 1.82507595
|
|
15 1.82507595
|
|
16 1.89491583
|
|
17 1.89491583
|
|
18 1.94439791
|
|
19 2.06813975
|
|
20 2.06813975
|
|
21 2.06815217
|
|
22 2.06815217
|
|
23 2.07260481
|
|
24 2.11292280
|
|
25 2.11292280
|
|
26 2.11292599
|
|
27 2.11292599
|
|
28 2.11666759
|
|
29 3.05825492
|
|
30 3.13453333
|
|
31 4.40381394
|
|
32 4.43009698
|
|
33 4.43009698
|
|
34 4.47974561
|
|
35 4.47974561
|
|
36 4.53864979
|
|
37 6.05500402
|
|
38 6.05500402
|
|
39 6.05500513
|
|
40 6.05500513
|
|
41 6.05500550
|
|
42 6.05500550
|
|
43 6.05509725
|
|
44 6.08670693
|
|
45 6.08670693
|
|
46 6.08670765
|
|
47 6.08670765
|
|
48 6.08670779
|
|
49 6.08670779
|
|
50 6.08679740
|
|
51 8.12084177
|
|
52 8.12084177
|
|
53 8.12084365
|
|
54 8.12084365
|
|
55 8.12225889
|
|
56 8.16498398
|
|
57 8.16498398
|
|
58 8.16498505
|
|
59 8.16498505
|
|
60 8.16638911
|
|
61 9.64014314
|
|
62 9.68944214
|
|
63 9.69998253
|
|
64 9.69998253
|
|
65 9.70388278
|
|
66 9.74342942
|
|
67 9.74342942
|
|
68 9.76974514
|
|
69 22.36511822
|
|
70 22.51067405
|
|
|
|
---------------------------------------
|
|
UHF spin-down orbital energies
|
|
---------------------------------------
|
|
1
|
|
1 -0.49993807
|
|
2 0.04586560
|
|
3 0.24473316
|
|
4 0.35089494
|
|
5 0.47726975
|
|
6 0.47814289
|
|
7 0.47814289
|
|
8 0.54486606
|
|
9 0.54486606
|
|
10 0.57909515
|
|
11 1.12836801
|
|
12 1.22256943
|
|
13 1.80455577
|
|
14 1.82507595
|
|
15 1.82507595
|
|
16 1.89491583
|
|
17 1.89491583
|
|
18 1.94439791
|
|
19 2.06813975
|
|
20 2.06813975
|
|
21 2.06815217
|
|
22 2.06815217
|
|
23 2.07260481
|
|
24 2.11292280
|
|
25 2.11292280
|
|
26 2.11292599
|
|
27 2.11292599
|
|
28 2.11666759
|
|
29 3.05825492
|
|
30 3.13453333
|
|
31 4.40381394
|
|
32 4.43009698
|
|
33 4.43009698
|
|
34 4.47974561
|
|
35 4.47974561
|
|
36 4.53864979
|
|
37 6.05500402
|
|
38 6.05500402
|
|
39 6.05500513
|
|
40 6.05500513
|
|
41 6.05500550
|
|
42 6.05500550
|
|
43 6.05509725
|
|
44 6.08670693
|
|
45 6.08670693
|
|
46 6.08670765
|
|
47 6.08670765
|
|
48 6.08670779
|
|
49 6.08670779
|
|
50 6.08679740
|
|
51 8.12084177
|
|
52 8.12084177
|
|
53 8.12084365
|
|
54 8.12084365
|
|
55 8.12225889
|
|
56 8.16498398
|
|
57 8.16498398
|
|
58 8.16498505
|
|
59 8.16498505
|
|
60 8.16638911
|
|
61 9.64014314
|
|
62 9.68944214
|
|
63 9.69998253
|
|
64 9.69998253
|
|
65 9.70388278
|
|
66 9.74342942
|
|
67 9.74342942
|
|
68 9.76974514
|
|
69 22.36511822
|
|
70 22.51067405
|
|
|
|
Total CPU time for UHF = 1.427 seconds
|
|
|
|
|
|
AO to MO transformation... Please be patient
|
|
|
|
Total CPU time for AO to MO transformation = 14.564 seconds
|
|
|
|
|
|
************************************************
|
|
| Configuration Interaction Singles |
|
|
************************************************
|
|
|
|
|
|
-------------------------------------------------------------
|
|
UCIS calculation: spin-conserved manifold
|
|
-------------------------------------------------------------
|
|
| State | Excitation energy (au) | Excitation energy (eV) |
|
|
-------------------------------------------------------------
|
|
| 1 | 0.392870 | 10.690535 |
|
|
| 2 | 0.393100 | 10.696788 |
|
|
| 3 | 0.474719 | 12.917766 |
|
|
| 4 | 0.475735 | 12.945395 |
|
|
| 5 | 0.586289 | 15.953729 |
|
|
| 6 | 0.596138 | 16.221732 |
|
|
| 7 | 0.596566 | 16.233377 |
|
|
| 8 | 0.596566 | 16.233377 |
|
|
| 9 | 0.602041 | 16.382375 |
|
|
| 10 | 0.602041 | 16.382375 |
|
|
| 11 | 0.736143 | 20.031475 |
|
|
| 12 | 0.736627 | 20.044654 |
|
|
| 13 | 0.903082 | 24.574108 |
|
|
| 14 | 0.903082 | 24.574108 |
|
|
| 15 | 0.903111 | 24.574906 |
|
|
| 16 | 0.903111 | 24.574906 |
|
|
| 17 | 0.904737 | 24.619139 |
|
|
| 18 | 0.905322 | 24.635060 |
|
|
| 19 | 1.229123 | 33.446140 |
|
|
| 20 | 1.229139 | 33.446571 |
|
|
-------------------------------------------------------------
|
|
|
|
---------------------------------------------------------------
|
|
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 -0.379616 0.144108 0.037766
|
|
3 0.000000 0.000000 0.199297 0.039719 0.012570
|
|
4 -0.000000 -0.000000 0.000000 0.000000 0.000000
|
|
5 -0.000000 0.000000 1.253273 1.570693 0.613920
|
|
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 0.749543 -1.106291 0.000000 1.785693 0.716707
|
|
10 1.106291 0.749543 -0.000000 1.785693 0.716707
|
|
11 -0.000000 -0.000000 -0.272543 0.074280 0.036454
|
|
12 -0.000000 0.000000 -0.000000 0.000000 0.000000
|
|
13 0.014849 -0.001095 -0.000000 0.000222 0.000133
|
|
14 -0.001095 -0.014849 -0.000000 0.000222 0.000133
|
|
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 -0.043270 0.001872 0.001130
|
|
19 0.000000 -0.000000 0.000000 0.000000 0.000000
|
|
20 -0.000000 0.000000 0.009989 0.000100 0.000082
|
|
---------------------------------------------------------------
|
|
|
|
-------------------------------------------------------------
|
|
Excitation n. 1: 10.690535 eV f = 0.0000 <S**2> = 0.3033
|
|
-------------------------------------------------------------
|
|
1A -> 2A = 0.685248
|
|
1A -> 3A = 0.164519
|
|
1B -> 2B = -0.685248
|
|
1B -> 3B = -0.164519
|
|
|
|
-------------------------------------------------------------
|
|
Excitation n. 2: 10.696788 eV f = 0.0378 <S**2> = 0.3155
|
|
-------------------------------------------------------------
|
|
1A -> 2A = -0.687017
|
|
1A -> 3A = -0.152414
|
|
1B -> 2B = -0.687017
|
|
1B -> 3B = -0.152414
|
|
|
|
-------------------------------------------------------------
|
|
Excitation n. 3: 12.917766 eV f = 0.0126 <S**2> = 0.9202
|
|
-------------------------------------------------------------
|
|
1A -> 2A = 0.146556
|
|
1A -> 3A = -0.684052
|
|
1B -> 2B = 0.146556
|
|
1B -> 3B = -0.684052
|
|
|
|
-------------------------------------------------------------
|
|
Excitation n. 4: 12.945395 eV f = 0.0000 <S**2> = 0.9191
|
|
-------------------------------------------------------------
|
|
1A -> 2A = -0.160572
|
|
1A -> 3A = 0.681640
|
|
1B -> 2B = 0.160572
|
|
1B -> 3B = -0.681640
|
|
|
|
-------------------------------------------------------------
|
|
Excitation n. 5: 15.953729 eV f = 0.6139 <S**2> = 0.9304
|
|
-------------------------------------------------------------
|
|
1A -> 4A = 0.403809
|
|
1A -> 5A = 0.532967
|
|
1A -> 10A = -0.208940
|
|
1B -> 4B = 0.403809
|
|
1B -> 5B = -0.532967
|
|
1B -> 10B = -0.208940
|
|
|
|
-------------------------------------------------------------
|
|
Excitation n. 6: 16.221732 eV f = 0.0000 <S**2> = 0.9280
|
|
-------------------------------------------------------------
|
|
1A -> 4A = 0.413178
|
|
1A -> 5A = 0.527416
|
|
1A -> 10A = -0.210504
|
|
1B -> 4B = -0.413178
|
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1B -> 5B = 0.527416
|
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1B -> 10B = 0.210504
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|
|
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-------------------------------------------------------------
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Excitation n. 7: 16.233377 eV f = 0.0000 <S**2> = 1.0007
|
|
-------------------------------------------------------------
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1A -> 6A = 0.618008
|
|
1A -> 7A = -0.340366
|
|
1B -> 6B = -0.409192
|
|
1B -> 7B = 0.574756
|
|
|
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-------------------------------------------------------------
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Excitation n. 8: 16.233377 eV f = 0.0000 <S**2> = 1.0007
|
|
-------------------------------------------------------------
|
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1A -> 6A = -0.340366
|
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1A -> 7A = -0.618008
|
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1B -> 6B = -0.574756
|
|
1B -> 7B = -0.409192
|
|
|
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-------------------------------------------------------------
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Excitation n. 9: 16.382375 eV f = 0.7167 <S**2> = 0.9995
|
|
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|
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1A -> 6A = 0.485927
|
|
1A -> 7A = 0.511297
|
|
1B -> 6B = -0.452011
|
|
1B -> 7B = -0.541513
|
|
|
|
-------------------------------------------------------------
|
|
Excitation n. 10: 16.382375 eV f = 0.7167 <S**2> = 0.9995
|
|
-------------------------------------------------------------
|
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1A -> 6A = 0.511297
|
|
1A -> 7A = -0.485927
|
|
1B -> 6B = 0.541513
|
|
1B -> 7B = -0.452011
|
|
|
|
-------------------------------------------------------------
|
|
Excitation n. 11: 20.031475 eV f = 0.0365 <S**2> = 0.8583
|
|
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|
|
1A -> 4A = 0.577187
|
|
1A -> 5A = -0.390026
|
|
1A -> 10A = 0.114604
|
|
1B -> 4B = 0.577187
|
|
1B -> 5B = 0.390026
|
|
1B -> 10B = 0.114604
|
|
|
|
-------------------------------------------------------------
|
|
Excitation n. 12: 20.044654 eV f = 0.0000 <S**2> = 0.8617
|
|
-------------------------------------------------------------
|
|
1A -> 4A = -0.570753
|
|
1A -> 5A = 0.397573
|
|
1A -> 10A = -0.120283
|
|
1B -> 4B = 0.570753
|
|
1B -> 5B = 0.397573
|
|
1B -> 10B = 0.120283
|
|
|
|
-------------------------------------------------------------
|
|
Excitation n. 13: 24.574108 eV f = 0.0001 <S**2> = 1.0004
|
|
-------------------------------------------------------------
|
|
1A -> 8A = 0.700518
|
|
1B -> 8B = 0.705393
|
|
|
|
-------------------------------------------------------------
|
|
Excitation n. 14: 24.574108 eV f = 0.0001 <S**2> = 1.0004
|
|
-------------------------------------------------------------
|
|
1A -> 9A = 0.700518
|
|
1B -> 9B = -0.705393
|
|
|
|
-------------------------------------------------------------
|
|
Excitation n. 15: 24.574906 eV f = 0.0000 <S**2> = 0.9993
|
|
-------------------------------------------------------------
|
|
1A -> 8A = 0.703918
|
|
1B -> 8B = -0.703387
|
|
|
|
-------------------------------------------------------------
|
|
Excitation n. 16: 24.574906 eV f = 0.0000 <S**2> = 0.9993
|
|
-------------------------------------------------------------
|
|
1A -> 9A = -0.703918
|
|
1B -> 9B = -0.703387
|
|
|
|
-------------------------------------------------------------
|
|
Excitation n. 17: 24.619139 eV f = 0.0000 <S**2> = 1.0023
|
|
-------------------------------------------------------------
|
|
1A -> 5A = 0.238110
|
|
1A -> 10A = 0.661589
|
|
1B -> 5B = 0.238110
|
|
1B -> 10B = -0.661589
|
|
|
|
-------------------------------------------------------------
|
|
Excitation n. 18: 24.635060 eV f = 0.0011 <S**2> = 0.9888
|
|
-------------------------------------------------------------
|
|
1A -> 5A = 0.233546
|
|
1A -> 10A = 0.663159
|
|
1B -> 5B = -0.233546
|
|
1B -> 10B = 0.663159
|
|
|
|
-------------------------------------------------------------
|
|
Excitation n. 19: 33.446140 eV f = 0.0000 <S**2> = 1.0003
|
|
-------------------------------------------------------------
|
|
1A -> 11A = -0.702145
|
|
1B -> 11B = 0.702145
|
|
|
|
-------------------------------------------------------------
|
|
Excitation n. 20: 33.446571 eV f = 0.0001 <S**2> = 0.9998
|
|
-------------------------------------------------------------
|
|
1A -> 11A = 0.702122
|
|
1B -> 11B = 0.702122
|
|
|
|
Thomas-Reiche-Kuhn sum rule = 2.135603
|
|
|
|
Total CPU time for CIS = 0.006 seconds
|
|
|
|
Total CPU time for QuAcK = 16.747 seconds
|
|
|