2589 lines
185 KiB
Plaintext
2589 lines
185 KiB
Plaintext
210 significant shell pairs computed in 0.000093 seconds
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0
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Computed Electron repulsion integrals Integrals in parallel in 3.436267 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 4.7243153136
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------------------
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Nuclear repulsion energy = 0.2116708843
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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 = 1.135 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 | -0.8534883327 | -0.4307132548 | 1.000000 |
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| 2 | -0.8929287611 | -0.4163749083 | 0.053831 |
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| 3 | -0.9338241737 | -0.4649538171 | 0.067967 |
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| 4 | -0.9759704887 | -0.5351147455 | 0.052003 |
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| 5 | -0.9946543618 | -0.5818522303 | 0.026901 |
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| 6 | -0.9994625911 | -0.6043210270 | 0.011838 |
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| 7 | -1.0004544612 | -0.6143407161 | 0.004972 |
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| 8 | -1.0006446129 | -0.6187634741 | 0.002086 |
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| 9 | -1.0006802600 | -0.6207099983 | 0.000886 |
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| 10 | -1.0006869025 | -0.6215638406 | 0.000379 |
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| 11 | -1.0006881390 | -0.6219371169 | 0.000166 |
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| 12 | -1.0006883692 | -0.6220998322 | 0.000073 |
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| 13 | -1.0006884121 | -0.6221705998 | 0.000032 |
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| 14 | -1.0006884201 | -0.6222013242 | 0.000014 |
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| 15 | -1.0006884216 | -0.6222146460 | 0.000006 |
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| 16 | -1.0006884219 | -0.6222204165 | 0.000003 |
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| 17 | -1.0006884219 | -0.6222229143 | 0.000001 |
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| 18 | -1.0006884219 | -0.6222239948 | 0.000000 |
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| 19 | -1.0006884219 | -0.6222244621 | 0.000000 |
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| 20 | -1.0006884219 | -0.6222246641 | 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: -1.4252791114 au
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One-electron a energy: -0.7126395557 au
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One-electron b energy: -0.7126395557 au
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Kinetic energy: 0.9939506334 au
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Kinetic a energy: 0.4969753167 au
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Kinetic b energy: 0.4969753167 au
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Potential energy: -2.4192297448 au
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Potential a energy: -1.2096148724 au
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Potential b energy: -1.2096148724 au
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-------------------------------------------------
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Two-electron energy: 0.2129198052 au
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Two-electron aa energy: 0.0000000000 au
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Two-electron ab energy: 0.2129198052 au
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Two-electron bb energy: 0.0000000000 au
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Hartree energy: 0.8351444693 au
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Hartree aa energy: 0.3111123321 au
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Hartree ab energy: 0.2129198052 au
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Hartree bb energy: 0.3111123321 au
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Exchange energy: -0.6222246641 au
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Exchange a energy: -0.3111123321 au
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Exchange b energy: -0.3111123321 au
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-------------------------------------------------
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Electronic energy: -1.2123593062 au
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Nuclear repulsion: 0.2116708843 au
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UHF energy: -1.0006884219 au
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-------------------------------------------------
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UHF HOMO a energy: -13.598066 eV
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UHF LUMO a energy: 1.405323 eV
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UHF HOMOa-LUMOa gap: 15.003389 eV
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-------------------------------------------------
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UHF HOMO b energy: -13.598066 eV
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UHF LUMO b energy: 1.405323 eV
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UHF HOMOb-LUMOb gap : 15.003389 eV
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-------------------------------------------------
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S (exact) : 1.000000
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S : 2.215783
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<S**2> (exact) : 0.000000
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<S**2> : 0.977423
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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 -0.03254904 0.73502893 0.03734645 -0.00190899 -0.13696164
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2 0.00306035 0.02152168 -0.01459789 -0.38018321 0.04614520
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3 0.01066858 -0.77761940 0.05436062 3.10485430 -0.39414178
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4 0.00446306 0.90342352 0.31316895 -2.01591283 0.18707564
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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 -0.00012751 0.00121419 0.04399590 0.07802484 0.35949623
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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 -0.00091575 -0.00494950 -0.16811880 -0.28261995 -1.30690077
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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 -0.00251827 0.00017607 0.12306660 0.16794659 0.76345683
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14 -0.00017961 0.00872747 0.00062966 -0.02565093 0.00332235
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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 -0.00017961 0.00872747 0.00062966 -0.02565093 0.00332235
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|
18 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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19 -0.00008884 0.00855667 -0.00372604 -0.02568348 0.00288455
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20 -0.00006441 0.07780196 -0.01681667 -0.33520415 0.04169462
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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 -0.00006441 0.07780196 -0.01681667 -0.33520415 0.04169462
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|
24 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
25 -0.00126185 0.07830001 0.00701046 -0.33244272 0.05350300
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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
|
|
28 0.00008605 0.00086192 0.02847638 0.05062641 0.23421223
|
|
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
|
|
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 0.00008605 0.00086192 0.02847638 0.05062641 0.23421223
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|
34 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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|
35 0.00004407 0.00197835 0.06503031 0.11317840 0.52357348
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36 -1.00768362 -0.13370777 -0.09795627 -0.05377650 -0.08601059
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37 0.00540960 0.00327137 -0.25913835 -0.00329710 -0.00310474
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38 0.00630901 -0.05896194 2.69778717 -0.06503243 -0.11604031
|
|
39 0.00221586 -0.08369851 -2.15877813 0.39080847 0.11241357
|
|
40 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
41 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
42 0.00060767 -0.00586404 -0.04872618 -0.08557223 -0.43755518
|
|
43 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
44 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
45 -0.00220378 0.01427523 0.17314060 0.31744135 1.57290290
|
|
46 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
47 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
48 0.00151052 -0.01592766 -0.11668429 -0.22585231 -0.98763293
|
|
49 -0.00073490 0.00027764 -0.02404489 0.00178967 0.00083690
|
|
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
51 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
52 -0.00073490 0.00027764 -0.02404489 0.00178967 0.00083690
|
|
53 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
54 -0.00066595 0.00122645 -0.02404873 -0.00349239 0.00204516
|
|
55 -0.00060276 0.00710801 -0.28386738 -0.00782674 0.01225677
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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
|
|
58 -0.00060276 0.00710801 -0.28386738 -0.00782674 0.01225677
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|
59 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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60 -0.00094060 0.00351178 -0.28158013 0.02304019 0.01485976
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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 0.00037233 -0.00341790 -0.03137253 -0.05500542 -0.28379969
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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 0.00037233 -0.00341790 -0.03137253 -0.05500542 -0.28379969
|
|
69 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
70 0.00087845 -0.00755219 -0.07016343 -0.12509635 -0.63410027
|
|
6 7 8 9 10
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1 0.00000000 0.00000000 0.00000000 0.00000000 0.14358429
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2 0.00000000 0.00000000 0.00000000 0.00000000 0.08720346
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3 0.00000000 0.00000000 0.00000000 0.00000000 -0.68762859
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4 0.00000000 0.00000000 0.00000000 0.00000000 0.70323490
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|
5 -0.35545022 -0.00213034 -0.70510511 0.01348612 0.00000000
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|
6 -0.00213034 0.35545022 0.01348612 0.70510511 0.00000000
|
|
7 0.00000000 0.00000000 0.00000000 0.00000000 0.66827048
|
|
8 1.29539194 0.00776373 2.56759344 -0.04910881 0.00000000
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|
9 0.00776373 -1.29539194 -0.04910881 -2.56759344 0.00000000
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|
10 0.00000000 0.00000000 0.00000000 0.00000000 -2.43677582
|
|
11 -0.65965249 -0.00395352 -1.39956095 0.02676856 0.00000000
|
|
12 -0.00395352 0.65965249 0.02676856 1.39956095 0.00000000
|
|
13 0.00000000 0.00000000 0.00000000 0.00000000 1.46066752
|
|
14 0.00000000 0.00000000 0.00000000 0.00000000 0.00198089
|
|
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
16 0.00304516 0.00001825 -0.00180776 0.00003458 0.00000000
|
|
17 0.00000000 0.00000000 0.00000000 0.00000000 0.00198089
|
|
18 0.00001825 -0.00304516 0.00003458 0.00180776 0.00000000
|
|
19 0.00000000 0.00000000 0.00000000 0.00000000 0.01037722
|
|
20 0.00000000 0.00000000 0.00000000 0.00000000 0.08069954
|
|
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
22 -0.01476082 -0.00008847 0.00885833 -0.00016943 0.00000000
|
|
23 0.00000000 0.00000000 0.00000000 0.00000000 0.08069954
|
|
24 -0.00008847 0.01476082 -0.00016943 -0.00885833 0.00000000
|
|
25 0.00000000 0.00000000 0.00000000 0.00000000 0.02762271
|
|
26 -0.51931052 -0.00311241 -1.02779213 0.01965796 0.00000000
|
|
27 -0.00139191 0.23224272 0.00879131 0.45964261 0.00000000
|
|
28 0.00000000 0.00000000 0.00000000 0.00000000 0.43230686
|
|
29 -0.23224272 -0.00139191 -0.45964261 0.00879131 0.00000000
|
|
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
31 -0.23366869 -0.00140046 -0.45885908 0.00877632 0.00000000
|
|
32 -0.00311241 0.51931052 0.01965796 1.02779213 0.00000000
|
|
33 0.00000000 0.00000000 0.00000000 0.00000000 0.43230686
|
|
34 -0.00140046 0.23366869 0.00877632 0.45885908 0.00000000
|
|
35 0.00000000 0.00000000 0.00000000 0.00000000 0.96514316
|
|
36 0.00000000 0.00000000 0.00000000 0.00000000 -0.21694993
|
|
37 0.00000000 0.00000000 0.00000000 0.00000000 -0.11798765
|
|
38 0.00000000 0.00000000 0.00000000 0.00000000 0.83366562
|
|
39 0.00000000 0.00000000 0.00000000 0.00000000 -0.72007144
|
|
40 -0.65379778 -0.00391844 0.31293004 -0.00598522 0.00000000
|
|
41 -0.00391844 0.65379778 -0.00598522 -0.31293004 0.00000000
|
|
42 0.00000000 0.00000000 0.00000000 0.00000000 0.53962098
|
|
43 2.36094091 0.01414993 -1.12686166 0.02155280 0.00000000
|
|
44 0.01414993 -2.36094091 0.02155280 1.12686166 0.00000000
|
|
45 0.00000000 0.00000000 0.00000000 0.00000000 -1.94913606
|
|
46 -1.32511233 -0.00794185 0.69069641 -0.01321053 0.00000000
|
|
47 -0.00794185 1.32511233 -0.01321053 -0.69069641 0.00000000
|
|
48 0.00000000 0.00000000 0.00000000 0.00000000 1.24336623
|
|
49 0.00000000 0.00000000 0.00000000 0.00000000 -0.00255874
|
|
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
51 -0.00149813 -0.00000898 -0.00379755 0.00007263 0.00000000
|
|
52 0.00000000 0.00000000 0.00000000 0.00000000 -0.00255874
|
|
53 -0.00000898 0.00149813 0.00007263 0.00379755 0.00000000
|
|
54 0.00000000 0.00000000 0.00000000 0.00000000 -0.01277581
|
|
55 0.00000000 0.00000000 0.00000000 0.00000000 -0.10472018
|
|
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
57 0.00753505 0.00004516 0.01920340 -0.00036729 0.00000000
|
|
58 0.00000000 0.00000000 0.00000000 0.00000000 -0.10472018
|
|
59 0.00004516 -0.00753505 -0.00036729 -0.01920340 0.00000000
|
|
60 0.00000000 0.00000000 0.00000000 0.00000000 -0.03622233
|
|
61 -0.95169653 -0.00570384 0.45410922 -0.00868547 0.00000000
|
|
62 -0.00255084 0.42561163 -0.00388426 -0.20308382 0.00000000
|
|
63 0.00000000 0.00000000 0.00000000 0.00000000 0.34796329
|
|
64 -0.42561163 -0.00255084 0.20308382 -0.00388426 0.00000000
|
|
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
66 -0.42635407 -0.00255529 0.20135336 -0.00385116 0.00000000
|
|
67 -0.00570384 0.95169653 -0.00868547 -0.45410922 0.00000000
|
|
68 0.00000000 0.00000000 0.00000000 0.00000000 0.34796329
|
|
69 -0.00255529 0.42635407 -0.00385116 -0.20135336 0.00000000
|
|
70 0.00000000 0.00000000 0.00000000 0.00000000 0.77577995
|
|
11 12 13 14 15
|
|
1 -1.08582986 2.75223615 0.00000000 0.00000000 -0.00536355
|
|
2 -0.43535291 1.22122161 0.00000000 0.00000000 0.10996914
|
|
3 2.29556925 -6.25879292 0.00000000 0.00000000 -0.11746143
|
|
4 -0.06452918 0.64038842 0.00000000 0.00000000 0.31523846
|
|
5 0.00000000 0.00000000 -0.76555148 0.00396607 0.00000000
|
|
6 0.00000000 0.00000000 0.00396607 0.76555148 0.00000000
|
|
7 -0.16102621 -0.08086935 0.00000000 0.00000000 1.04483749
|
|
8 0.00000000 0.00000000 2.88868265 -0.01496531 0.00000000
|
|
9 0.00000000 0.00000000 -0.01496531 -2.88868265 0.00000000
|
|
10 0.58101890 0.29528482 0.00000000 0.00000000 -3.93267807
|
|
11 0.00000000 0.00000000 -0.46907829 0.00243014 0.00000000
|
|
12 0.00000000 0.00000000 0.00243014 0.46907829 0.00000000
|
|
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26 27 28 29 30
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31 32 33 34 35
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70 0.00000000 -3.94723005 -2.30188234 -0.18094693 0.08840961
|
|
|
|
-----------------------------------------
|
|
UHF spin-down orbital coefficients
|
|
-----------------------------------------
|
|
1 2 3 4 5
|
|
1 1.00768362 -0.13370777 0.09795627 0.05377650 0.08601059
|
|
2 -0.00540960 0.00327137 0.25913835 0.00329710 0.00310474
|
|
3 -0.00630901 -0.05896194 -2.69778717 0.06503243 0.11604031
|
|
4 -0.00221586 -0.08369851 2.15877813 -0.39080847 -0.11241357
|
|
5 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
6 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
7 0.00060767 0.00586404 -0.04872618 -0.08557223 -0.43755518
|
|
8 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
9 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
10 -0.00220378 -0.01427523 0.17314060 0.31744135 1.57290290
|
|
11 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
12 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
13 0.00151052 0.01592766 -0.11668429 -0.22585231 -0.98763293
|
|
14 0.00073490 0.00027764 0.02404489 -0.00178967 -0.00083690
|
|
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
16 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
17 0.00073490 0.00027764 0.02404489 -0.00178967 -0.00083690
|
|
18 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
19 0.00066595 0.00122645 0.02404873 0.00349239 -0.00204516
|
|
20 0.00060276 0.00710801 0.28386738 0.00782674 -0.01225677
|
|
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
22 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
23 0.00060276 0.00710801 0.28386738 0.00782674 -0.01225677
|
|
24 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
25 0.00094060 0.00351178 0.28158013 -0.02304019 -0.01485976
|
|
26 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
27 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
28 0.00037233 0.00341790 -0.03137253 -0.05500542 -0.28379969
|
|
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 0.00037233 0.00341790 -0.03137253 -0.05500542 -0.28379969
|
|
34 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
35 0.00087845 0.00755219 -0.07016343 -0.12509635 -0.63410027
|
|
36 0.03254904 0.73502893 -0.03734645 0.00190899 0.13696164
|
|
37 -0.00306035 0.02152168 0.01459789 0.38018321 -0.04614520
|
|
38 -0.01066858 -0.77761940 -0.05436062 -3.10485430 0.39414178
|
|
39 -0.00446306 0.90342352 -0.31316895 2.01591283 -0.18707564
|
|
40 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
41 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
42 -0.00012751 -0.00121419 0.04399590 0.07802484 0.35949623
|
|
43 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
44 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
45 -0.00091575 0.00494950 -0.16811880 -0.28261995 -1.30690077
|
|
46 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
47 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
48 -0.00251827 -0.00017607 0.12306660 0.16794659 0.76345683
|
|
49 0.00017961 0.00872747 -0.00062966 0.02565093 -0.00332235
|
|
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
51 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
52 0.00017961 0.00872747 -0.00062966 0.02565093 -0.00332235
|
|
53 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
54 0.00008884 0.00855667 0.00372604 0.02568348 -0.00288455
|
|
55 0.00006441 0.07780196 0.01681667 0.33520415 -0.04169462
|
|
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
57 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
58 0.00006441 0.07780196 0.01681667 0.33520415 -0.04169462
|
|
59 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
60 0.00126185 0.07830001 -0.00701046 0.33244272 -0.05350300
|
|
61 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
62 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
63 0.00008605 -0.00086192 0.02847638 0.05062641 0.23421223
|
|
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 0.00008605 -0.00086192 0.02847638 0.05062641 0.23421223
|
|
69 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
70 0.00004407 -0.00197835 0.06503031 0.11317840 0.52357348
|
|
6 7 8 9 10
|
|
1 0.00000000 0.00000000 0.00000000 0.00000000 0.21694993
|
|
2 0.00000000 0.00000000 0.00000000 0.00000000 0.11798765
|
|
3 0.00000000 0.00000000 0.00000000 0.00000000 -0.83366562
|
|
4 0.00000000 0.00000000 0.00000000 0.00000000 0.72007144
|
|
5 0.65380078 -0.00338036 0.31296230 -0.00395345 0.00000000
|
|
6 0.00338036 0.65380078 -0.00395345 -0.31296230 0.00000000
|
|
7 0.00000000 0.00000000 0.00000000 0.00000000 0.53962098
|
|
8 -2.36095175 0.01220688 -1.12697784 0.01423637 0.00000000
|
|
9 -0.01220688 -2.36095175 0.01423637 1.12697784 0.00000000
|
|
10 0.00000000 0.00000000 0.00000000 0.00000000 -1.94913606
|
|
11 1.32511842 -0.00685129 0.69076762 -0.00872601 0.00000000
|
|
12 0.00685129 1.32511842 -0.00872601 -0.69076762 0.00000000
|
|
13 0.00000000 0.00000000 0.00000000 0.00000000 1.24336623
|
|
14 0.00000000 0.00000000 0.00000000 0.00000000 0.00255874
|
|
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
16 -0.00149814 0.00000775 0.00379794 -0.00004798 0.00000000
|
|
17 0.00000000 0.00000000 0.00000000 0.00000000 0.00255874
|
|
18 -0.00000775 -0.00149814 -0.00004798 -0.00379794 0.00000000
|
|
19 0.00000000 0.00000000 0.00000000 0.00000000 0.01277581
|
|
20 0.00000000 0.00000000 0.00000000 0.00000000 0.10472018
|
|
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
22 0.00753508 -0.00003896 -0.01920538 0.00024261 0.00000000
|
|
23 0.00000000 0.00000000 0.00000000 0.00000000 0.10472018
|
|
24 0.00003896 0.00753508 0.00024261 0.01920538 0.00000000
|
|
25 0.00000000 0.00000000 0.00000000 0.00000000 0.03622233
|
|
26 0.95170091 -0.00492060 0.45415604 -0.00573705 0.00000000
|
|
27 0.00220056 0.42561358 -0.00256569 -0.20310476 0.00000000
|
|
28 0.00000000 0.00000000 0.00000000 0.00000000 0.34796329
|
|
29 0.42561358 -0.00220056 0.20310476 -0.00256569 0.00000000
|
|
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
31 0.42635603 -0.00220440 0.20137412 -0.00254383 0.00000000
|
|
32 0.00492060 0.95170091 -0.00573705 -0.45415604 0.00000000
|
|
33 0.00000000 0.00000000 0.00000000 0.00000000 0.34796329
|
|
34 0.00220440 0.42635603 -0.00254383 -0.20137412 0.00000000
|
|
35 0.00000000 0.00000000 0.00000000 0.00000000 0.77577995
|
|
36 0.00000000 0.00000000 0.00000000 0.00000000 -0.14358429
|
|
37 0.00000000 0.00000000 0.00000000 0.00000000 -0.08720346
|
|
38 0.00000000 0.00000000 0.00000000 0.00000000 0.68762859
|
|
39 0.00000000 0.00000000 0.00000000 0.00000000 -0.70323490
|
|
40 0.35545185 -0.00183780 -0.70517780 0.00890805 0.00000000
|
|
41 0.00183780 0.35545185 0.00890805 0.70517780 0.00000000
|
|
42 0.00000000 0.00000000 0.00000000 0.00000000 0.66827048
|
|
43 -1.29539789 0.00669762 2.56785816 -0.03243806 0.00000000
|
|
44 -0.00669762 -1.29539789 -0.03243806 -2.56785816 0.00000000
|
|
45 0.00000000 0.00000000 0.00000000 0.00000000 -2.43677582
|
|
46 0.65965552 -0.00341063 -1.39970524 0.01768155 0.00000000
|
|
47 0.00341063 0.65965552 0.01768155 1.39970524 0.00000000
|
|
48 0.00000000 0.00000000 0.00000000 0.00000000 1.46066752
|
|
49 0.00000000 0.00000000 0.00000000 0.00000000 -0.00198089
|
|
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
51 0.00304517 -0.00001574 0.00180795 -0.00002284 0.00000000
|
|
52 0.00000000 0.00000000 0.00000000 0.00000000 -0.00198089
|
|
53 0.00001574 0.00304517 -0.00002284 -0.00180795 0.00000000
|
|
54 0.00000000 0.00000000 0.00000000 0.00000000 -0.01037722
|
|
55 0.00000000 0.00000000 0.00000000 0.00000000 -0.08069954
|
|
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
57 -0.01476089 0.00007632 -0.00885925 0.00011191 0.00000000
|
|
58 0.00000000 0.00000000 0.00000000 0.00000000 -0.08069954
|
|
59 -0.00007632 -0.01476089 0.00011191 0.00885925 0.00000000
|
|
60 0.00000000 0.00000000 0.00000000 0.00000000 -0.02762271
|
|
61 0.51931290 -0.00268501 -1.02789809 0.01298476 0.00000000
|
|
62 0.00120077 0.23224379 0.00580696 0.45969000 0.00000000
|
|
63 0.00000000 0.00000000 0.00000000 0.00000000 0.43230686
|
|
64 0.23224379 -0.00120077 -0.45969000 0.00580696 0.00000000
|
|
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
66 0.23366976 -0.00120815 -0.45890639 0.00579706 0.00000000
|
|
67 0.00268501 0.51931290 0.01298476 1.02789809 0.00000000
|
|
68 0.00000000 0.00000000 0.00000000 0.00000000 0.43230686
|
|
69 0.00120815 0.23366976 0.00579706 0.45890639 0.00000000
|
|
70 0.00000000 0.00000000 0.00000000 0.00000000 0.96514316
|
|
11 12 13 14 15
|
|
1 -2.63033661 -1.13673069 0.00000000 0.00000000 -0.05154455
|
|
2 -1.20076001 -0.55746391 0.00000000 0.00000000 -0.12728845
|
|
3 6.15299548 2.78865289 0.00000000 0.00000000 0.32291856
|
|
4 -0.62390241 -0.43764075 0.00000000 0.00000000 -0.33039967
|
|
5 0.00000000 0.00000000 -2.03784394 -0.05385588 0.00000000
|
|
6 0.00000000 0.00000000 0.05385588 -2.03784394 0.00000000
|
|
7 -0.04891561 0.16822342 0.00000000 0.00000000 -1.96085558
|
|
8 0.00000000 0.00000000 7.73645187 0.20445797 0.00000000
|
|
9 0.00000000 0.00000000 -0.20445797 7.73645187 0.00000000
|
|
10 0.17414125 -0.60918397 0.00000000 0.00000000 7.45313741
|
|
11 0.00000000 0.00000000 -1.45202998 -0.03837406 0.00000000
|
|
12 0.00000000 0.00000000 0.03837406 -1.45202998 0.00000000
|
|
13 -0.06109217 0.17736540 0.00000000 0.00000000 -1.60949748
|
|
14 -0.05170894 -0.03085681 0.00000000 0.00000000 0.01838420
|
|
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
16 0.00000000 0.00000000 0.01236424 0.00032676 0.00000000
|
|
17 -0.05170894 -0.03085681 0.00000000 0.00000000 0.01838420
|
|
18 0.00000000 0.00000000 -0.00032676 0.01236424 0.00000000
|
|
19 -0.05893560 -0.00859409 0.00000000 0.00000000 -0.03079193
|
|
20 -0.89351523 -0.35634302 0.00000000 0.00000000 -0.12215048
|
|
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
22 0.00000000 0.00000000 -0.08161759 -0.00215698 0.00000000
|
|
23 -0.89351523 -0.35634302 0.00000000 0.00000000 -0.12215048
|
|
24 0.00000000 0.00000000 0.00215698 -0.08161759 0.00000000
|
|
25 -0.85241298 -0.49766871 0.00000000 0.00000000 0.24272339
|
|
26 0.00000000 0.00000000 -3.01221835 -0.07960652 0.00000000
|
|
27 0.00000000 0.00000000 0.03560112 -1.34710500 0.00000000
|
|
28 -0.03351449 0.11303177 0.00000000 0.00000000 -1.28973091
|
|
29 0.00000000 0.00000000 -1.34710500 -0.03560112 0.00000000
|
|
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
31 0.00000000 0.00000000 -1.34886606 -0.03564766 0.00000000
|
|
32 0.00000000 0.00000000 0.07960652 -3.01221835 0.00000000
|
|
33 -0.03351449 0.11303177 0.00000000 0.00000000 -1.28973091
|
|
34 0.00000000 0.00000000 0.03564766 -1.34886606 0.00000000
|
|
35 -0.07226998 0.24509751 0.00000000 0.00000000 -2.88215269
|
|
36 -1.08582986 2.75223615 0.00000000 0.00000000 -0.00536355
|
|
37 -0.43535291 1.22122161 0.00000000 0.00000000 0.10996914
|
|
38 2.29556925 -6.25879292 0.00000000 0.00000000 -0.11746143
|
|
39 -0.06452918 0.64038842 0.00000000 0.00000000 0.31523846
|
|
40 0.00000000 0.00000000 -0.76529455 -0.02022511 0.00000000
|
|
41 0.00000000 0.00000000 0.02022511 -0.76529455 0.00000000
|
|
42 0.16102621 0.08086935 0.00000000 0.00000000 -1.04483749
|
|
43 0.00000000 0.00000000 2.88771315 0.07631612 0.00000000
|
|
44 0.00000000 0.00000000 -0.07631612 2.88771315 0.00000000
|
|
45 -0.58101890 -0.29528482 0.00000000 0.00000000 3.93267807
|
|
46 0.00000000 0.00000000 -0.46892086 -0.01239258 0.00000000
|
|
47 0.00000000 0.00000000 0.01239258 -0.46892086 0.00000000
|
|
48 0.20497710 0.07430719 0.00000000 0.00000000 -0.95100378
|
|
49 -0.01601500 0.06005161 0.00000000 0.00000000 -0.02351132
|
|
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
51 0.00000000 0.00000000 -0.02655797 -0.00070187 0.00000000
|
|
52 -0.01601500 0.06005161 0.00000000 0.00000000 -0.02351132
|
|
53 0.00000000 0.00000000 0.00070187 -0.02655797 0.00000000
|
|
54 -0.03468901 0.05195249 0.00000000 0.00000000 0.03420199
|
|
55 -0.37827264 0.92034534 0.00000000 0.00000000 0.10700849
|
|
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
57 0.00000000 0.00000000 0.17026741 0.00449981 0.00000000
|
|
58 -0.37827264 0.92034534 0.00000000 0.00000000 0.10700849
|
|
59 0.00000000 0.00000000 -0.00449981 0.17026741 0.00000000
|
|
60 -0.26791608 0.97400848 0.00000000 0.00000000 -0.32026627
|
|
61 0.00000000 0.00000000 -1.13145355 -0.02990191 0.00000000
|
|
62 0.00000000 0.00000000 0.01337254 -0.50600141 0.00000000
|
|
63 0.10810370 0.05371655 0.00000000 0.00000000 -0.68470830
|
|
64 0.00000000 0.00000000 -0.50600141 -0.01337254 0.00000000
|
|
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
66 0.00000000 0.00000000 -0.51036301 -0.01348781 0.00000000
|
|
67 0.00000000 0.00000000 0.02990191 -1.13145355 0.00000000
|
|
68 0.10810370 0.05371655 0.00000000 0.00000000 -0.68470830
|
|
69 0.00000000 0.00000000 0.01348781 -0.51036301 0.00000000
|
|
70 0.23493357 0.11727896 0.00000000 0.00000000 -1.52736457
|
|
16 17 18 19 20
|
|
1 0.00000000 0.00000000 -0.18007545 -0.02244444 0.00000000
|
|
2 0.00000000 0.00000000 -0.06944160 -0.14240834 0.00000000
|
|
3 0.00000000 0.00000000 0.52469216 0.13008744 0.00000000
|
|
4 0.00000000 0.00000000 0.00775927 -0.11985285 0.00000000
|
|
5 -0.86206964 -0.00526916 0.00000000 0.00000000 -0.16484515
|
|
6 -0.00526916 0.86206964 0.00000000 0.00000000 0.00513240
|
|
7 0.00000000 0.00000000 -0.75041944 0.64621718 0.00000000
|
|
8 3.27611149 0.02002430 0.00000000 0.00000000 0.63616472
|
|
9 0.02002430 -3.27611149 0.00000000 0.00000000 -0.01980679
|
|
10 0.00000000 0.00000000 2.89129712 -2.46336015 0.00000000
|
|
11 -0.67999072 -0.00415625 0.00000000 0.00000000 -0.13563767
|
|
12 -0.00415625 0.67999072 0.00000000 0.00000000 0.00422304
|
|
13 0.00000000 0.00000000 -0.45512532 0.45601659 0.00000000
|
|
14 0.00000000 0.00000000 -0.03882367 -0.04051955 0.00000000
|
|
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
16 -0.04142167 -0.00025318 0.00000000 0.00000000 -0.11917920
|
|
17 0.00000000 0.00000000 -0.03882367 -0.04051955 0.00000000
|
|
18 -0.00025318 0.04142167 0.00000000 0.00000000 0.00371061
|
|
19 0.00000000 0.00000000 0.05958691 0.09592678 0.00000000
|
|
20 0.00000000 0.00000000 0.14598788 0.35391259 0.00000000
|
|
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
22 0.28429422 0.00173767 0.00000000 0.00000000 0.86842217
|
|
23 0.00000000 0.00000000 0.14598788 0.35391259 0.00000000
|
|
24 0.00173767 -0.28429422 0.00000000 0.00000000 -0.02703806
|
|
25 0.00000000 0.00000000 -0.57346052 -0.58834402 0.00000000
|
|
26 -1.27274205 -0.00777928 0.00000000 0.00000000 -0.24144160
|
|
27 -0.00347900 0.56918755 0.00000000 0.00000000 0.00336180
|
|
28 0.00000000 0.00000000 -0.49428197 0.43120328 0.00000000
|
|
29 -0.56918755 -0.00347900 0.00000000 0.00000000 -0.10797597
|
|
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
31 -0.56483135 -0.00345237 0.00000000 0.00000000 -0.10790914
|
|
32 -0.00777928 1.27274205 0.00000000 0.00000000 0.00751721
|
|
33 0.00000000 0.00000000 -0.49428197 0.43120328 0.00000000
|
|
34 -0.00345237 0.56483135 0.00000000 0.00000000 0.00335972
|
|
35 0.00000000 0.00000000 -1.11135207 0.95956121 0.00000000
|
|
36 0.00000000 0.00000000 -0.21141972 -0.07780565 0.00000000
|
|
37 0.00000000 0.00000000 -0.16351171 -0.13731866 0.00000000
|
|
38 0.00000000 0.00000000 0.69447466 0.23143064 0.00000000
|
|
39 0.00000000 0.00000000 -0.14979258 -0.03868901 0.00000000
|
|
40 2.04761870 0.01251549 0.00000000 0.00000000 -0.56031681
|
|
41 0.01251549 -2.04761870 0.00000000 0.00000000 0.01744529
|
|
42 0.00000000 0.00000000 1.58119343 -1.11942037 0.00000000
|
|
43 -7.73387817 -0.04727114 0.00000000 0.00000000 2.13485549
|
|
44 -0.04727114 7.73387817 0.00000000 0.00000000 -0.06646806
|
|
45 0.00000000 0.00000000 -6.00800683 4.23737980 0.00000000
|
|
46 1.44445847 0.00882884 0.00000000 0.00000000 -0.44263079
|
|
47 0.00882884 -1.44445847 0.00000000 0.00000000 0.01378117
|
|
48 0.00000000 0.00000000 1.08488277 -0.84422167 0.00000000
|
|
49 0.00000000 0.00000000 -0.02373399 -0.04800274 0.00000000
|
|
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
51 -0.00949641 -0.00005804 0.00000000 0.00000000 0.08324184
|
|
52 0.00000000 0.00000000 -0.02373399 -0.04800274 0.00000000
|
|
53 -0.00005804 0.00949641 0.00000000 0.00000000 -0.00259171
|
|
54 0.00000000 0.00000000 0.03563805 0.10230453 0.00000000
|
|
55 0.00000000 0.00000000 0.04685212 0.34126783 0.00000000
|
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56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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|
|
58 -0.02132403 -0.51285182 0.00000000 0.00000000 -0.27740424
|
|
59 0.00000000 0.00000000 0.03065592 -0.54029909 0.00000000
|
|
60 0.00000000 0.00000000 0.00000000 0.00000000 0.49795724
|
|
61 0.00000000 0.00000000 0.04380672 0.00248554 0.00000000
|
|
62 0.00000000 0.00000000 -0.00111157 0.01959096 0.00000000
|
|
63 0.00000184 0.00004426 0.00000000 0.00000000 -0.15761517
|
|
64 0.00000000 0.00000000 0.01959096 0.00111157 0.00000000
|
|
65 -0.00005110 0.00000212 0.00000000 0.00000000 0.00000000
|
|
66 0.00000000 0.00000000 0.02401154 0.00136239 0.00000000
|
|
67 0.00000000 0.00000000 -0.00248554 0.04380672 0.00000000
|
|
68 -0.00000184 -0.00004426 0.00000000 0.00000000 -0.15761517
|
|
69 0.00000000 0.00000000 -0.00136239 0.02401154 0.00000000
|
|
70 0.00000000 0.00000000 0.00000000 0.00000000 -0.43082961
|
|
61 62 63 64 65
|
|
1 14.10492467 -2.68293835 0.00000000 0.00000000 0.00000000
|
|
2 -3.12846614 0.54506221 0.00000000 0.00000000 0.00000000
|
|
3 -9.40050285 1.87531366 0.00000000 0.00000000 0.00000000
|
|
4 -3.71863080 0.68195190 0.00000000 0.00000000 0.00000000
|
|
5 0.00000000 0.00000000 1.34712041 -0.11808437 0.31794717
|
|
6 0.00000000 0.00000000 -0.11808437 -1.34712041 -0.01960688
|
|
7 0.18010481 0.78685499 0.00000000 0.00000000 0.00000000
|
|
8 0.00000000 -0.00000000 -8.88160265 0.77853355 -1.96631081
|
|
9 0.00000000 0.00000000 0.77853355 8.88160265 0.12125669
|
|
10 -1.27430117 -5.00442059 0.00000000 0.00000000 0.00000000
|
|
11 0.00000000 0.00000000 0.65763341 -0.05764609 0.17227972
|
|
12 0.00000000 0.00000000 -0.05764609 -0.65763341 -0.01062399
|
|
13 0.06949490 0.43296819 0.00000000 0.00000000 0.00000000
|
|
14 -0.58447121 0.15396615 0.00000000 0.00000000 0.00000000
|
|
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
16 0.00000000 0.00000000 0.00162759 -0.00014267 -0.02552324
|
|
17 -0.58447121 0.15396615 0.00000000 0.00000000 0.00000000
|
|
18 0.00000000 0.00000000 -0.00014267 -0.00162759 0.00157394
|
|
19 -0.55868631 0.04041573 0.00000000 0.00000000 0.00000000
|
|
20 0.94728010 -0.23524424 0.00000000 0.00000000 0.00000000
|
|
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
22 0.00000000 0.00000000 -0.00177863 0.00015591 0.02373374
|
|
23 0.94728010 -0.23524424 0.00000000 0.00000000 0.00000000
|
|
24 0.00000000 0.00000000 0.00015591 0.00177863 -0.00146359
|
|
25 0.92135467 -0.12905523 0.00000000 0.00000000 0.00000000
|
|
26 0.00000000 0.00000000 4.97847671 -0.43639772 1.07742698
|
|
27 0.00000000 0.00000000 -0.19516299 -2.22644247 -0.02971368
|
|
28 0.32892119 1.22522293 0.00000000 0.00000000 0.00000000
|
|
29 0.00000000 0.00000000 2.22644247 -0.19516299 0.48183999
|
|
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
31 0.00000000 0.00000000 2.22529964 -0.19506282 0.49181477
|
|
32 0.00000000 0.00000000 -0.43639772 -4.97847671 -0.06644180
|
|
33 0.32892119 1.22522293 0.00000000 0.00000000 0.00000000
|
|
34 0.00000000 0.00000000 -0.19506282 -2.22529964 -0.03032879
|
|
35 0.72466388 2.78405086 0.00000000 0.00000000 0.00000000
|
|
36 1.19763721 12.04646730 -0.00000000 0.00000000 0.00000000
|
|
37 -0.31513625 -2.66495038 0.00000000 0.00000000 0.00000000
|
|
38 -0.68593488 -8.01975607 0.00000000 0.00000000 0.00000000
|
|
39 -0.37155817 -3.19331869 0.00000000 0.00000000 0.00000000
|
|
40 0.00000000 0.00000000 0.23193625 -0.02033081 -1.34867644
|
|
41 0.00000000 0.00000000 -0.02033081 -0.23193625 0.08316897
|
|
42 -0.30230789 -0.17692151 0.00000000 0.00000000 0.00000000
|
|
43 0.00000000 -0.00000000 -1.66310585 0.14578266 8.90479139
|
|
44 0.00000000 0.00000000 0.14578266 1.66310585 -0.54913267
|
|
45 2.06407760 1.23949554 0.00000000 0.00000000 0.00000000
|
|
46 0.00000000 0.00000000 0.09822557 -0.00861015 -0.66890408
|
|
47 0.00000000 0.00000000 -0.00861015 -0.09822557 0.04124938
|
|
48 -0.18253561 -0.03410189 0.00000000 0.00000000 0.00000000
|
|
49 -0.01046318 -0.51232778 0.00000000 0.00000000 0.00000000
|
|
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
51 0.00000000 0.00000000 -0.02532982 0.00222033 -0.00870425
|
|
52 -0.01046318 -0.51232778 0.00000000 0.00000000 0.00000000
|
|
53 0.00000000 0.00000000 0.00222033 0.02532982 0.00053677
|
|
54 -0.11609062 -0.44423801 0.00000000 0.00000000 0.00000000
|
|
55 0.02354644 0.81868111 0.00000000 0.00000000 0.00000000
|
|
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
57 0.00000000 0.00000000 0.02317637 -0.00203157 0.00775131
|
|
58 0.02354644 0.81868111 0.00000000 0.00000000 0.00000000
|
|
59 0.00000000 0.00000000 -0.00203157 -0.02317637 -0.00047800
|
|
60 0.12296344 0.74437326 0.00000000 0.00000000 0.00000000
|
|
61 0.00000000 0.00000000 0.95588688 -0.08379006 -4.98480681
|
|
62 0.00000000 0.00000000 -0.03747205 -0.42748561 0.13747283
|
|
63 -0.50242547 -0.32925792 0.00000000 0.00000000 0.00000000
|
|
64 0.00000000 0.00000000 0.42748561 -0.03747205 -2.22927337
|
|
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
66 0.00000000 0.00000000 0.41768595 -0.03661305 -2.23215188
|
|
67 0.00000000 0.00000000 -0.08379006 -0.95588688 0.30739858
|
|
68 -0.50242547 -0.32925792 0.00000000 0.00000000 0.00000000
|
|
69 0.00000000 0.00000000 -0.03661305 -0.41768595 0.13765033
|
|
70 -1.16927072 -0.70109240 0.00000000 0.00000000 0.00000000
|
|
66 67 68 69 70
|
|
1 0.00000000 2.18487790 2.31262894 -57.23447696 51.54779450
|
|
2 0.00000000 -0.48876448 -0.48722591 27.75424576 -24.88457187
|
|
3 0.00000000 -1.39011199 -1.62308411 33.68546027 -30.62479420
|
|
4 0.00000000 -0.63582704 -0.48341614 16.15051885 -14.34927995
|
|
5 0.01960688 0.00000000 0.00000000 0.00000000 0.00000000
|
|
6 0.31794717 0.00000000 0.00000000 0.00000000 0.00000000
|
|
7 0.00000000 -1.16391947 0.69051885 0.11353347 0.05857457
|
|
8 -0.12125669 0.00000000 0.00000000 0.00000000 0.00000000
|
|
9 -1.96631081 0.00000000 0.00000000 0.00000000 0.00000000
|
|
10 0.00000000 7.16826254 -4.19276367 -0.40765055 -0.20581121
|
|
11 0.01062399 0.00000000 0.00000000 0.00000000 0.00000000
|
|
12 0.17227972 0.00000000 0.00000000 0.00000000 0.00000000
|
|
13 0.00000000 -0.56087835 0.43627390 0.02079623 -0.01522221
|
|
14 0.00000000 -0.09078816 -0.07890941 -3.71129722 3.31734732
|
|
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
16 -0.00157394 0.00000000 0.00000000 0.00000000 0.00000000
|
|
17 0.00000000 -0.09078816 -0.07890941 -3.71129722 3.31734732
|
|
18 -0.02552324 0.00000000 0.00000000 0.00000000 0.00000000
|
|
19 0.00000000 -0.11662194 -0.14858035 -3.68001987 3.36620006
|
|
20 0.00000000 0.12898746 0.14126380 -3.43410317 3.19236212
|
|
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
22 0.00146359 0.00000000 0.00000000 0.00000000 0.00000000
|
|
23 0.00000000 0.12898746 0.14126380 -3.43410317 3.19236212
|
|
24 0.02373374 0.00000000 0.00000000 0.00000000 0.00000000
|
|
25 0.00000000 0.16853499 0.22705808 -3.50803434 3.09060048
|
|
26 0.06644180 0.00000000 0.00000000 0.00000000 0.00000000
|
|
27 0.48183999 0.00000000 0.00000000 0.00000000 0.00000000
|
|
28 0.00000000 -1.77889432 1.01297802 0.09628729 0.05975947
|
|
29 0.02971368 0.00000000 0.00000000 0.00000000 0.00000000
|
|
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
31 0.03032879 0.00000000 0.00000000 0.00000000 0.00000000
|
|
32 1.07742698 0.00000000 0.00000000 0.00000000 0.00000000
|
|
33 0.00000000 -1.77889432 1.01297802 0.09628729 0.05975947
|
|
34 0.49181477 0.00000000 0.00000000 0.00000000 0.00000000
|
|
35 0.00000000 -3.94723005 2.30188234 0.18094693 0.08840961
|
|
36 0.00000000 8.25675491 -1.10256033 -51.46126289 -57.31569169
|
|
37 0.00000000 -1.80290470 0.23507438 24.96592797 27.68150002
|
|
38 0.00000000 -5.51596991 0.81132133 30.25663925 34.01713417
|
|
39 0.00000000 -2.13951579 0.16674236 14.54235588 15.97811608
|
|
40 -0.08316897 0.00000000 0.00000000 0.00000000 0.00000000
|
|
41 -1.34867644 0.00000000 0.00000000 0.00000000 0.00000000
|
|
42 0.00000000 0.55124280 1.41225451 -0.11907592 0.04629027
|
|
43 0.54913267 0.00000000 0.00000000 0.00000000 0.00000000
|
|
44 8.90479139 0.00000000 0.00000000 0.00000000 0.00000000
|
|
45 0.00000000 -3.44498216 -8.76362681 0.42710552 -0.16176185
|
|
46 -0.04124938 0.00000000 0.00000000 0.00000000 0.00000000
|
|
47 -0.66890408 0.00000000 0.00000000 0.00000000 0.00000000
|
|
48 0.00000000 0.22611181 0.77536355 -0.01905269 -0.01731512
|
|
49 0.00000000 -0.34376333 0.02154961 -3.33941754 -3.69126726
|
|
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
51 -0.00053677 0.00000000 0.00000000 0.00000000 0.00000000
|
|
52 0.00000000 -0.34376333 0.02154961 -3.33941754 -3.69126726
|
|
53 -0.00870425 0.00000000 0.00000000 0.00000000 0.00000000
|
|
54 0.00000000 -0.36650077 0.08724262 -3.30310829 -3.73657940
|
|
55 0.00000000 0.54302972 -0.05864363 -3.07683975 -3.53752524
|
|
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
57 0.00047800 0.00000000 0.00000000 0.00000000 0.00000000
|
|
58 0.00000000 0.54302972 -0.05864363 -3.07683975 -3.53752524
|
|
59 0.00775131 0.00000000 0.00000000 0.00000000 0.00000000
|
|
60 0.00000000 0.58532760 -0.12667442 -3.16115137 -3.44412864
|
|
61 -0.30739858 0.00000000 0.00000000 0.00000000 0.00000000
|
|
62 -2.22927337 0.00000000 0.00000000 0.00000000 0.00000000
|
|
63 0.00000000 0.86334235 2.15191928 -0.10207492 0.04929510
|
|
64 -0.13747283 0.00000000 0.00000000 0.00000000 0.00000000
|
|
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
66 -0.13765033 0.00000000 0.00000000 0.00000000 0.00000000
|
|
67 -4.98480681 0.00000000 0.00000000 0.00000000 0.00000000
|
|
68 0.00000000 0.86334235 2.15191928 -0.10207492 0.04929510
|
|
69 -2.23215188 0.00000000 0.00000000 0.00000000 0.00000000
|
|
70 0.00000000 1.90271944 4.83299913 -0.18926659 0.06887622
|
|
|
|
---------------------------------------
|
|
UHF spin-up orbital energies
|
|
---------------------------------------
|
|
1
|
|
1 -0.49971973
|
|
2 0.05164466
|
|
3 0.25320899
|
|
4 0.35490563
|
|
5 0.44620410
|
|
6 0.45897406
|
|
7 0.45897406
|
|
8 0.56716448
|
|
9 0.56716448
|
|
10 0.75152393
|
|
11 1.10902601
|
|
12 1.23693167
|
|
13 1.81037192
|
|
14 1.81037192
|
|
15 1.86347502
|
|
16 1.89591465
|
|
17 1.89591465
|
|
18 1.93898916
|
|
19 2.04102522
|
|
20 2.06223059
|
|
21 2.06223059
|
|
22 2.06768229
|
|
23 2.06768229
|
|
24 2.11265858
|
|
25 2.11265858
|
|
26 2.15482829
|
|
27 2.15482829
|
|
28 2.48569405
|
|
29 3.08636970
|
|
30 3.15860318
|
|
31 4.43005782
|
|
32 4.43005782
|
|
33 4.49220218
|
|
34 4.49220218
|
|
35 4.53489088
|
|
36 4.58306459
|
|
37 6.05451024
|
|
38 6.05451024
|
|
39 6.05451407
|
|
40 6.05451407
|
|
41 6.05618019
|
|
42 6.05618019
|
|
43 6.06923422
|
|
44 6.08597635
|
|
45 6.08597635
|
|
46 6.08600910
|
|
47 6.08600910
|
|
48 6.08766922
|
|
49 6.08766922
|
|
50 6.11132874
|
|
51 8.08244791
|
|
52 8.11147725
|
|
53 8.11147725
|
|
54 8.12000252
|
|
55 8.12000252
|
|
56 8.16406998
|
|
57 8.16406998
|
|
58 8.18122209
|
|
59 8.18122209
|
|
60 8.36149774
|
|
61 9.64985175
|
|
62 9.69854295
|
|
63 9.70147418
|
|
64 9.70147418
|
|
65 9.74786797
|
|
66 9.74786797
|
|
67 9.76212966
|
|
68 9.80913041
|
|
69 22.53354137
|
|
70 22.64572287
|
|
|
|
---------------------------------------
|
|
UHF spin-down orbital energies
|
|
---------------------------------------
|
|
1
|
|
1 -0.49971973
|
|
2 0.05164466
|
|
3 0.25320899
|
|
4 0.35490563
|
|
5 0.44620410
|
|
6 0.45897406
|
|
7 0.45897406
|
|
8 0.56716448
|
|
9 0.56716448
|
|
10 0.75152393
|
|
11 1.10902601
|
|
12 1.23693167
|
|
13 1.81037192
|
|
14 1.81037192
|
|
15 1.86347502
|
|
16 1.89591465
|
|
17 1.89591465
|
|
18 1.93898916
|
|
19 2.04102522
|
|
20 2.06223059
|
|
21 2.06223059
|
|
22 2.06768229
|
|
23 2.06768229
|
|
24 2.11265858
|
|
25 2.11265858
|
|
26 2.15482829
|
|
27 2.15482829
|
|
28 2.48569405
|
|
29 3.08636970
|
|
30 3.15860318
|
|
31 4.43005782
|
|
32 4.43005782
|
|
33 4.49220218
|
|
34 4.49220218
|
|
35 4.53489088
|
|
36 4.58306459
|
|
37 6.05451024
|
|
38 6.05451024
|
|
39 6.05451407
|
|
40 6.05451407
|
|
41 6.05618019
|
|
42 6.05618019
|
|
43 6.06923422
|
|
44 6.08597635
|
|
45 6.08597635
|
|
46 6.08600910
|
|
47 6.08600910
|
|
48 6.08766922
|
|
49 6.08766922
|
|
50 6.11132874
|
|
51 8.08244791
|
|
52 8.11147725
|
|
53 8.11147725
|
|
54 8.12000252
|
|
55 8.12000252
|
|
56 8.16406998
|
|
57 8.16406998
|
|
58 8.18122209
|
|
59 8.18122209
|
|
60 8.36149774
|
|
61 9.64985175
|
|
62 9.69854295
|
|
63 9.70147418
|
|
64 9.70147418
|
|
65 9.74786797
|
|
66 9.74786797
|
|
67 9.76212966
|
|
68 9.80913041
|
|
69 22.53354137
|
|
70 22.64572287
|
|
|
|
Total CPU time for UHF = 1.653 seconds
|
|
|
|
|
|
AO to MO transformation... Please be patient
|
|
|
|
Total CPU time for AO to MO transformation = 15.257 seconds
|
|
|
|
|
|
************************************************
|
|
| Configuration Interaction Singles |
|
|
************************************************
|
|
|
|
|
|
-------------------------------------------------------------
|
|
UCIS calculation: spin-conserved manifold
|
|
-------------------------------------------------------------
|
|
| State | Excitation energy (au) | Excitation energy (eV) |
|
|
-------------------------------------------------------------
|
|
| 1 | 0.341163 | 9.283522 |
|
|
| 2 | 0.347221 | 9.448358 |
|
|
| 3 | 0.468864 | 12.758434 |
|
|
| 4 | 0.478935 | 13.032484 |
|
|
| 5 | 0.584327 | 15.900352 |
|
|
| 6 | 0.584327 | 15.900352 |
|
|
| 7 | 0.604110 | 16.438664 |
|
|
| 8 | 0.604110 | 16.438664 |
|
|
| 9 | 0.608115 | 16.547640 |
|
|
| 10 | 0.633442 | 17.236836 |
|
|
| 11 | 0.669029 | 18.205201 |
|
|
| 12 | 0.670323 | 18.240406 |
|
|
| 13 | 0.850220 | 23.135674 |
|
|
| 14 | 0.850220 | 23.135674 |
|
|
| 15 | 0.853173 | 23.216014 |
|
|
| 16 | 0.853173 | 23.216014 |
|
|
| 17 | 0.977959 | 26.611619 |
|
|
| 18 | 0.984392 | 26.786668 |
|
|
| 19 | 1.223304 | 33.287806 |
|
|
| 20 | 1.226134 | 33.364810 |
|
|
-------------------------------------------------------------
|
|
|
|
---------------------------------------------------------------
|
|
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 -0.835117 0.697421 0.161439
|
|
3 0.000000 -0.000000 -0.512228 0.262377 0.082013
|
|
4 -0.000000 0.000000 -0.000000 0.000000 0.000000
|
|
5 -0.000000 0.000000 -0.000000 0.000000 0.000000
|
|
6 -0.000000 -0.000000 -0.000000 0.000000 0.000000
|
|
7 1.339290 0.007733 0.000000 1.793758 0.722418
|
|
8 -0.007733 1.339290 0.000000 1.793758 0.722418
|
|
9 -0.000000 -0.000000 0.956848 0.915557 0.371176
|
|
10 0.000000 -0.000000 -0.000000 0.000000 0.000000
|
|
11 -0.000000 0.000000 -0.000000 0.000000 0.000000
|
|
12 0.000000 -0.000000 0.108508 0.011774 0.005262
|
|
13 0.059277 -0.000581 0.000000 0.003514 0.001992
|
|
14 -0.000581 -0.059277 0.000000 0.003514 0.001992
|
|
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 0.242201 0.058661 0.038497
|
|
19 -0.000000 0.000000 0.013155 0.000173 0.000141
|
|
20 0.000000 -0.000000 -0.000000 0.000000 0.000000
|
|
---------------------------------------------------------------
|
|
|
|
-------------------------------------------------------------
|
|
Excitation n. 1: 9.283522 eV f = 0.0000 <S**2> = 0.2116
|
|
-------------------------------------------------------------
|
|
1A -> 2A = -0.693022
|
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1B -> 2B = 0.693022
|
|
|
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-------------------------------------------------------------
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Excitation n. 2: 9.448358 eV f = 0.1614 <S**2> = 0.2175
|
|
-------------------------------------------------------------
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1A -> 2A = -0.693683
|
|
1A -> 5A = -0.119794
|
|
1B -> 2B = -0.693683
|
|
1B -> 5B = 0.119794
|
|
|
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-------------------------------------------------------------
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Excitation n. 3: 12.758434 eV f = 0.0820 <S**2> = 1.0160
|
|
-------------------------------------------------------------
|
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1A -> 3A = -0.696161
|
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1B -> 3B = 0.696161
|
|
|
|
-------------------------------------------------------------
|
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Excitation n. 4: 13.032484 eV f = 0.0000 <S**2> = 1.0000
|
|
-------------------------------------------------------------
|
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1A -> 3A = 0.698123
|
|
1B -> 3B = 0.698123
|
|
|
|
-------------------------------------------------------------
|
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Excitation n. 5: 15.900352 eV f = 0.0000 <S**2> = 1.0541
|
|
-------------------------------------------------------------
|
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1A -> 6A = -0.679385
|
|
1A -> 8A = 0.192626
|
|
1B -> 6B = 0.679392
|
|
1B -> 8B = 0.192637
|
|
|
|
-------------------------------------------------------------
|
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Excitation n. 6: 15.900352 eV f = 0.0000 <S**2> = 1.0541
|
|
-------------------------------------------------------------
|
|
1A -> 7A = 0.679385
|
|
1A -> 9A = -0.192626
|
|
1B -> 7B = 0.679392
|
|
1B -> 9B = -0.192637
|
|
|
|
-------------------------------------------------------------
|
|
Excitation n. 7: 16.438664 eV f = 0.7224 <S**2> = 0.9561
|
|
-------------------------------------------------------------
|
|
1A -> 6A = 0.672094
|
|
1A -> 8A = -0.216957
|
|
1B -> 6B = 0.672094
|
|
1B -> 8B = 0.216987
|
|
|
|
-------------------------------------------------------------
|
|
Excitation n. 8: 16.438664 eV f = 0.7224 <S**2> = 0.9561
|
|
-------------------------------------------------------------
|
|
1A -> 7A = -0.672094
|
|
1A -> 9A = 0.216957
|
|
1B -> 7B = 0.672094
|
|
1B -> 9B = -0.216987
|
|
|
|
-------------------------------------------------------------
|
|
Excitation n. 9: 16.547640 eV f = 0.3712 <S**2> = 1.0486
|
|
-------------------------------------------------------------
|
|
1A -> 2A = -0.124984
|
|
1A -> 3A = -0.105754
|
|
1A -> 5A = 0.667398
|
|
1A -> 10A = -0.147571
|
|
1B -> 2B = -0.124984
|
|
1B -> 3B = 0.105754
|
|
1B -> 5B = -0.667398
|
|
1B -> 10B = 0.147571
|
|
|
|
-------------------------------------------------------------
|
|
Excitation n. 10: 17.236836 eV f = 0.0000 <S**2> = 0.8480
|
|
-------------------------------------------------------------
|
|
1A -> 2A = -0.102524
|
|
1A -> 5A = 0.676913
|
|
1A -> 10A = -0.152053
|
|
1B -> 2B = 0.102524
|
|
1B -> 5B = 0.676913
|
|
1B -> 10B = -0.152053
|
|
|
|
-------------------------------------------------------------
|
|
Excitation n. 11: 18.205201 eV f = 0.0000 <S**2> = 0.8805
|
|
-------------------------------------------------------------
|
|
1A -> 4A = 0.699084
|
|
1B -> 4B = 0.699084
|
|
|
|
-------------------------------------------------------------
|
|
Excitation n. 12: 18.240406 eV f = 0.0053 <S**2> = 0.8564
|
|
-------------------------------------------------------------
|
|
1A -> 4A = -0.699543
|
|
1B -> 4B = 0.699543
|
|
|
|
-------------------------------------------------------------
|
|
Excitation n. 13: 23.135674 eV f = 0.0020 <S**2> = 1.0433
|
|
-------------------------------------------------------------
|
|
1A -> 6A = -0.217949
|
|
1A -> 8A = -0.672293
|
|
1B -> 6B = -0.217952
|
|
1B -> 8B = 0.672319
|
|
|
|
-------------------------------------------------------------
|
|
Excitation n. 14: 23.135674 eV f = 0.0020 <S**2> = 1.0433
|
|
-------------------------------------------------------------
|
|
1A -> 7A = -0.217949
|
|
1A -> 9A = -0.672293
|
|
1B -> 7B = 0.217952
|
|
1B -> 9B = 0.672319
|
|
|
|
-------------------------------------------------------------
|
|
Excitation n. 15: 23.216014 eV f = 0.0000 <S**2> = 0.9464
|
|
-------------------------------------------------------------
|
|
1A -> 6A = 0.193380
|
|
1A -> 8A = 0.679828
|
|
1B -> 6B = -0.193384
|
|
1B -> 8B = 0.679833
|
|
|
|
-------------------------------------------------------------
|
|
Excitation n. 16: 23.216014 eV f = 0.0000 <S**2> = 0.9464
|
|
-------------------------------------------------------------
|
|
1A -> 7A = 0.193380
|
|
1A -> 9A = 0.679828
|
|
1B -> 7B = 0.193384
|
|
1B -> 9B = 0.679833
|
|
|
|
-------------------------------------------------------------
|
|
Excitation n. 17: 26.611619 eV f = 0.0000 <S**2> = 1.1108
|
|
-------------------------------------------------------------
|
|
1A -> 5A = 0.155627
|
|
1A -> 10A = 0.682518
|
|
1B -> 5B = 0.155627
|
|
1B -> 10B = 0.682518
|
|
|
|
-------------------------------------------------------------
|
|
Excitation n. 18: 26.786668 eV f = 0.0385 <S**2> = 0.8796
|
|
-------------------------------------------------------------
|
|
1A -> 5A = -0.152714
|
|
1A -> 10A = -0.683723
|
|
1B -> 5B = 0.152714
|
|
1B -> 10B = 0.683723
|
|
|
|
-------------------------------------------------------------
|
|
Excitation n. 19: 33.287806 eV f = 0.0001 <S**2> = 1.0414
|
|
-------------------------------------------------------------
|
|
1A -> 11A = 0.680884
|
|
1A -> 12A = 0.164895
|
|
1B -> 11B = 0.680884
|
|
1B -> 12B = 0.164895
|
|
|
|
-------------------------------------------------------------
|
|
Excitation n. 20: 33.364810 eV f = 0.0000 <S**2> = 0.9648
|
|
-------------------------------------------------------------
|
|
1A -> 11A = -0.676994
|
|
1A -> 12A = -0.181512
|
|
1B -> 11B = 0.676994
|
|
1B -> 12B = 0.181512
|
|
|
|
Thomas-Reiche-Kuhn sum rule = 2.107347
|
|
|
|
Total CPU time for CIS = 0.006 seconds
|
|
|
|
Total CPU time for QuAcK = 18.052 seconds
|
|
|