2616 lines
186 KiB
Plaintext
2616 lines
186 KiB
Plaintext
210 significant shell pairs computed in 0.000099 seconds
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0
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Computed Electron repulsion integrals Integrals in parallel in 3.572844 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 4.6298290074
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------------------
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Nuclear repulsion energy = 0.2159906982
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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 = 1.141 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 | -0.8577771443 | -0.4343113553 | 1.000000 |
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| 2 | -0.8960616999 | -0.4182154748 | 0.051747 |
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| 3 | -0.9336638812 | -0.4625119365 | 0.066061 |
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| 4 | -0.9743431100 | -0.5301980555 | 0.052876 |
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| 5 | -0.9939496775 | -0.5781216160 | 0.028629 |
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| 6 | -0.9993691582 | -0.6020827319 | 0.013013 |
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| 7 | -1.0005446323 | -0.6129953919 | 0.005597 |
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| 8 | -1.0007785736 | -0.6178822108 | 0.002378 |
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| 9 | -1.0008238149 | -0.6200600968 | 0.001021 |
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| 10 | -1.0008324844 | -0.6210269799 | 0.000441 |
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| 11 | -1.0008341415 | -0.6214547294 | 0.000191 |
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| 12 | -1.0008344580 | -0.6216434171 | 0.000084 |
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| 13 | -1.0008345185 | -0.6217264628 | 0.000037 |
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| 14 | -1.0008345300 | -0.6217629510 | 0.000016 |
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| 15 | -1.0008345323 | -0.6217789628 | 0.000007 |
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| 16 | -1.0008345327 | -0.6217859825 | 0.000003 |
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| 17 | -1.0008345328 | -0.6217890579 | 0.000001 |
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| 18 | -1.0008345328 | -0.6217904045 | 0.000001 |
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| 19 | -1.0008345328 | -0.6217909940 | 0.000000 |
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| 20 | -1.0008345328 | -0.6217912520 | 0.000000 |
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| 21 | -1.0008345328 | -0.6217913648 | 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: -1.4342980520 au
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One-electron a energy: -0.7171490260 au
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One-electron b energy: -0.7171490260 au
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Kinetic energy: 0.9930272593 au
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Kinetic a energy: 0.4965136297 au
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Kinetic b energy: 0.4965136297 au
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Potential energy: -2.4273253113 au
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Potential a energy: -1.2136626557 au
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Potential b energy: -1.2136626557 au
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-------------------------------------------------
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Two-electron energy: 0.2174728210 au
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Two-electron aa energy: -0.0000000000 au
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Two-electron ab energy: 0.2174728210 au
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Two-electron bb energy: -0.0000000000 au
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Hartree energy: 0.8392641858 au
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Hartree aa energy: 0.3108956824 au
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Hartree ab energy: 0.2174728210 au
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Hartree bb energy: 0.3108956824 au
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Exchange energy: -0.6217913648 au
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Exchange a energy: -0.3108956824 au
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Exchange b energy: -0.3108956824 au
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-------------------------------------------------
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Electronic energy: -1.2168252310 au
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Nuclear repulsion: 0.2159906982 au
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UHF energy: -1.0008345328 au
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-------------------------------------------------
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UHF HOMO a energy: -13.596882 eV
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UHF LUMO a energy: 1.418885 eV
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UHF HOMOa-LUMOa gap: 15.015766 eV
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-------------------------------------------------
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UHF HOMO b energy: -13.596882 eV
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UHF LUMO b energy: 1.418885 eV
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UHF HOMOb-LUMOb gap : 15.015766 eV
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-------------------------------------------------
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S (exact) : 1.000000
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S : 2.212577
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<S**2> (exact) : 0.000000
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<S**2> : 0.973874
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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 0.03583627 -0.73573836 0.03074183 -0.00142897 -0.13615392
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2 -0.00333306 -0.02149294 -0.01354983 -0.37768784 0.06054536
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3 -0.01146986 0.77730219 0.07128050 3.09171586 -0.46261489
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4 -0.00508008 -0.90822579 0.31380249 -2.02450507 0.21765150
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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 0.00021658 -0.00204805 0.04676233 0.07443292 0.35935580
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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 0.00075771 0.00810791 -0.17759634 -0.26894707 -1.30450905
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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 0.00284490 -0.00156160 0.12896583 0.16166453 0.75809354
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14 0.00018780 -0.00873405 0.00009454 -0.02569066 0.00301327
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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 0.00018780 -0.00873405 0.00009454 -0.02569066 0.00301327
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18 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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19 0.00010868 -0.00850058 -0.00350935 -0.02525485 0.00420459
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20 0.00007531 -0.07758315 -0.01704480 -0.33249478 0.05207461
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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 0.00007531 -0.07758315 -0.01704480 -0.33249478 0.05207461
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24 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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25 0.00130495 -0.07832212 0.00433623 -0.33148092 0.05739093
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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 -0.00003229 -0.00140822 0.03068236 0.04840657 0.23481993
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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
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33 -0.00003229 -0.00140822 0.03068236 0.04840657 0.23481993
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34 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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35 0.00005397 -0.00322219 0.06916783 0.10792112 0.52365145
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36 1.00723262 0.13956407 -0.09815223 -0.05965131 -0.08177117
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37 -0.00549747 -0.00210471 -0.25837545 0.00217300 0.00738277
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38 -0.00620466 0.05356767 2.69360403 -0.08783326 -0.16522359
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39 -0.00218043 0.09725057 -2.16469929 0.41966805 0.13113302
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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
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42 -0.00061816 0.00552573 -0.04646736 -0.08918869 -0.43479834
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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 0.00223845 -0.01282533 0.16445548 0.32936229 1.56121282
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46 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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47 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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48 -0.00166789 0.01600140 -0.11396436 -0.23516536 -0.97845477
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49 0.00073975 -0.00030138 -0.02409545 0.00151005 0.00053713
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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
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52 0.00073975 -0.00030138 -0.02409545 0.00151005 0.00053713
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53 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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54 0.00066233 -0.00109049 -0.02379640 -0.00283515 0.00316482
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55 0.00057326 -0.00611532 -0.28258752 -0.00353592 0.02033379
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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 0.00057326 -0.00611532 -0.28258752 -0.00353592 0.02033379
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59 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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60 0.00096088 -0.00312133 -0.28131120 0.02433022 0.01700471
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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 -0.00037408 0.00307913 -0.02996660 -0.05781073 -0.28254720
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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
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66 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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67 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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68 -0.00037408 0.00307913 -0.02996660 -0.05781073 -0.28254720
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69 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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70 -0.00088985 0.00697514 -0.06682662 -0.13043168 -0.63027952
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6 7 8 9 10
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1 0.00000000 0.00000000 0.00000000 0.00000000 -0.16134540
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2 0.00000000 0.00000000 0.00000000 0.00000000 -0.07990496
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3 0.00000000 0.00000000 0.00000000 0.00000000 0.67862271
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4 0.00000000 0.00000000 0.00000000 0.00000000 -0.71384390
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5 -0.27819098 0.23320300 -0.69682585 0.07142601 0.00000000
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6 -0.23320300 -0.27819098 -0.07142601 -0.69682585 0.00000000
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7 0.00000000 0.00000000 0.00000000 0.00000000 -0.67369073
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8 1.01374679 -0.84980752 2.53744133 -0.26009270 0.00000000
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9 0.84980752 1.01374679 0.26009270 2.53744133 0.00000000
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10 0.00000000 0.00000000 0.00000000 0.00000000 2.45869726
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11 -0.51787440 0.43412573 -1.38479591 0.14194429 0.00000000
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12 -0.43412573 -0.51787440 -0.14194429 -1.38479591 0.00000000
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13 0.00000000 0.00000000 0.00000000 0.00000000 -1.48635664
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14 0.00000000 0.00000000 0.00000000 0.00000000 -0.00265018
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15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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16 0.00234478 -0.00196559 -0.00193180 0.00019801 0.00000000
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|
17 0.00000000 0.00000000 0.00000000 0.00000000 -0.00265018
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|
18 0.00196559 0.00234478 -0.00019801 -0.00193180 0.00000000
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|
19 0.00000000 0.00000000 0.00000000 0.00000000 -0.01008493
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|
20 0.00000000 0.00000000 0.00000000 0.00000000 -0.07859900
|
|
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
22 -0.01162774 0.00974735 0.00965602 -0.00098976 0.00000000
|
|
23 0.00000000 0.00000000 0.00000000 0.00000000 -0.07859900
|
|
24 -0.00974735 -0.01162774 0.00098976 0.00965602 0.00000000
|
|
25 0.00000000 0.00000000 0.00000000 0.00000000 -0.02805528
|
|
26 -0.40643626 0.34070894 -1.01562736 0.10410379 0.00000000
|
|
27 -0.15236967 -0.18176382 -0.04655663 -0.45420236 0.00000000
|
|
28 0.00000000 0.00000000 0.00000000 0.00000000 -0.43492252
|
|
29 -0.18176382 0.15236967 -0.45420236 0.04655663 0.00000000
|
|
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
31 -0.18284474 0.15327579 -0.45338502 0.04647285 0.00000000
|
|
32 -0.34070894 -0.40643626 -0.10410379 -1.01562736 0.00000000
|
|
33 0.00000000 0.00000000 0.00000000 0.00000000 -0.43492252
|
|
34 -0.15327579 -0.18284474 -0.04647285 -0.45338502 0.00000000
|
|
35 0.00000000 0.00000000 0.00000000 0.00000000 -0.97221546
|
|
36 0.00000000 0.00000000 0.00000000 0.00000000 0.24010834
|
|
37 0.00000000 0.00000000 0.00000000 0.00000000 0.11252754
|
|
38 0.00000000 0.00000000 0.00000000 0.00000000 -0.83825159
|
|
39 0.00000000 0.00000000 0.00000000 0.00000000 0.73222642
|
|
40 -0.49542065 0.41530311 0.32442693 -0.03325439 0.00000000
|
|
41 -0.41530311 -0.49542065 0.03325439 0.32442693 0.00000000
|
|
42 0.00000000 0.00000000 0.00000000 0.00000000 -0.54873135
|
|
43 1.78897223 -1.49966646 -1.16850558 0.11977411 0.00000000
|
|
44 1.49966646 1.78897223 -0.11977411 -1.16850558 0.00000000
|
|
45 0.00000000 0.00000000 0.00000000 0.00000000 1.98504862
|
|
46 -1.00457835 0.84212177 0.71376198 -0.07316200 0.00000000
|
|
47 -0.84212177 -1.00457835 0.07316200 0.71376198 0.00000000
|
|
48 0.00000000 0.00000000 0.00000000 0.00000000 -1.27589372
|
|
49 0.00000000 0.00000000 0.00000000 0.00000000 0.00351631
|
|
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
51 -0.00118673 0.00099482 -0.00388656 0.00039838 0.00000000
|
|
52 0.00000000 0.00000000 0.00000000 0.00000000 0.00351631
|
|
53 -0.00099482 -0.00118673 -0.00039838 -0.00388656 0.00000000
|
|
54 0.00000000 0.00000000 0.00000000 0.00000000 0.01238984
|
|
55 0.00000000 0.00000000 0.00000000 0.00000000 0.10367157
|
|
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
57 0.00612933 -0.00513812 0.02008039 -0.00205828 0.00000000
|
|
58 0.00000000 0.00000000 0.00000000 0.00000000 0.10367157
|
|
59 0.00513812 0.00612933 0.00205828 0.02008039 0.00000000
|
|
60 0.00000000 0.00000000 0.00000000 0.00000000 0.03890444
|
|
61 -0.72115419 0.60453188 0.47078328 -0.04825621 0.00000000
|
|
62 -0.27035488 -0.32250996 0.02158083 0.21054069 0.00000000
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|
63 0.00000000 0.00000000 0.00000000 0.00000000 -0.35282292
|
|
64 -0.32250996 0.27035488 0.21054069 -0.02158083 0.00000000
|
|
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
66 -0.32309376 0.27084427 0.20879853 -0.02140226 0.00000000
|
|
67 -0.60453188 -0.72115419 0.04825621 0.47078328 0.00000000
|
|
68 0.00000000 0.00000000 0.00000000 0.00000000 -0.35282292
|
|
69 -0.27084427 -0.32309376 0.02140226 0.20879853 0.00000000
|
|
70 0.00000000 0.00000000 0.00000000 0.00000000 -0.78818170
|
|
11 12 13 14 15
|
|
1 -1.07142928 2.74603153 0.00000000 0.00000000 0.06596293
|
|
2 -0.42385784 1.23067806 0.00000000 0.00000000 0.10769018
|
|
3 2.24097982 -6.27028277 0.00000000 0.00000000 -0.21461126
|
|
4 -0.05700044 0.63999229 0.00000000 0.00000000 0.33041070
|
|
5 0.00000000 0.00000000 -0.35035213 0.66350157 0.00000000
|
|
6 0.00000000 0.00000000 -0.66350157 -0.35035213 0.00000000
|
|
7 -0.18279105 -0.08592938 0.00000000 0.00000000 1.06397979
|
|
8 0.00000000 0.00000000 1.32224803 -2.50409105 0.00000000
|
|
9 0.00000000 0.00000000 2.50409105 1.32224803 0.00000000
|
|
10 0.66297779 0.31560322 0.00000000 0.00000000 -4.01854806
|
|
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61 -0.93019970 -0.64062531 0.00000000 0.00000000 0.00000000
|
|
62 -0.28649635 0.41599795 0.00000000 0.00000000 0.00000000
|
|
63 -0.00000000 0.00000000 -1.31462094 0.09509861 -0.04956047
|
|
64 -0.41599795 -0.28649635 0.00000000 0.00000000 0.00000000
|
|
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
66 -0.42493886 -0.29265392 0.00000000 0.00000000 0.00000000
|
|
67 -0.64062531 0.93019970 0.00000000 0.00000000 0.00000000
|
|
68 -0.00000000 0.00000000 -1.31462094 0.09509861 -0.04956047
|
|
69 -0.29265392 0.42493886 0.00000000 0.00000000 0.00000000
|
|
70 -0.00000000 0.00000000 -2.96997188 0.18072479 -0.06781875
|
|
|
|
-----------------------------------------
|
|
UHF spin-down orbital coefficients
|
|
-----------------------------------------
|
|
1 2 3 4 5
|
|
1 1.00723262 -0.13956407 0.09815223 -0.05965131 -0.08177117
|
|
2 -0.00549747 0.00210471 0.25837545 0.00217300 0.00738277
|
|
3 -0.00620466 -0.05356767 -2.69360403 -0.08783326 -0.16522359
|
|
4 -0.00218043 -0.09725057 2.16469929 0.41966805 0.13113302
|
|
5 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
6 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
7 0.00061816 0.00552573 -0.04646736 0.08918869 0.43479834
|
|
8 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
9 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
10 -0.00223845 -0.01282533 0.16445548 -0.32936229 -1.56121282
|
|
11 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
12 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
13 0.00166789 0.01600140 -0.11396436 0.23516536 0.97845477
|
|
14 0.00073975 0.00030138 0.02409545 0.00151005 0.00053713
|
|
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
16 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
17 0.00073975 0.00030138 0.02409545 0.00151005 0.00053713
|
|
18 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
19 0.00066233 0.00109049 0.02379640 -0.00283515 0.00316482
|
|
20 0.00057326 0.00611532 0.28258752 -0.00353592 0.02033379
|
|
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
22 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
23 0.00057326 0.00611532 0.28258752 -0.00353592 0.02033379
|
|
24 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
25 0.00096088 0.00312133 0.28131120 0.02433022 0.01700471
|
|
26 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
27 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
28 0.00037408 0.00307913 -0.02996660 0.05781073 0.28254720
|
|
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 0.00037408 0.00307913 -0.02996660 0.05781073 0.28254720
|
|
34 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
35 0.00088985 0.00697514 -0.06682662 0.13043168 0.63027952
|
|
36 0.03583627 0.73573836 -0.03074183 -0.00142897 -0.13615392
|
|
37 -0.00333306 0.02149294 0.01354983 -0.37768784 0.06054536
|
|
38 -0.01146986 -0.77730219 -0.07128050 3.09171586 -0.46261489
|
|
39 -0.00508008 0.90822579 -0.31380249 -2.02450507 0.21765150
|
|
40 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
41 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
42 -0.00021658 -0.00204805 0.04676233 -0.07443292 -0.35935580
|
|
43 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
44 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
45 -0.00075771 0.00810791 -0.17759634 0.26894707 1.30450905
|
|
46 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
47 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
48 -0.00284490 -0.00156160 0.12896583 -0.16166453 -0.75809354
|
|
49 0.00018780 0.00873405 -0.00009454 -0.02569066 0.00301327
|
|
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
51 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
52 0.00018780 0.00873405 -0.00009454 -0.02569066 0.00301327
|
|
53 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
54 0.00010868 0.00850058 0.00350935 -0.02525485 0.00420459
|
|
55 0.00007531 0.07758315 0.01704480 -0.33249478 0.05207461
|
|
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
57 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
58 0.00007531 0.07758315 0.01704480 -0.33249478 0.05207461
|
|
59 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
60 0.00130495 0.07832212 -0.00433623 -0.33148092 0.05739093
|
|
61 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
62 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
63 0.00003229 -0.00140822 0.03068236 -0.04840657 -0.23481993
|
|
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 0.00003229 -0.00140822 0.03068236 -0.04840657 -0.23481993
|
|
69 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
70 -0.00005397 -0.00322219 0.06916783 -0.10792112 -0.52365145
|
|
6 7 8 9 10
|
|
1 0.00000000 0.00000000 0.00000000 0.00000000 0.24010834
|
|
2 0.00000000 0.00000000 0.00000000 0.00000000 0.11252754
|
|
3 0.00000000 0.00000000 0.00000000 0.00000000 -0.83825159
|
|
4 0.00000000 0.00000000 0.00000000 0.00000000 0.73222642
|
|
5 -0.60153402 -0.23680184 0.15438073 -0.28727213 0.00000000
|
|
6 -0.23680184 0.60153402 0.28727213 0.15438073 0.00000000
|
|
7 0.00000000 0.00000000 0.00000000 0.00000000 0.54873135
|
|
8 2.17214939 0.85509539 -0.55604123 1.03468318 0.00000000
|
|
9 0.85509539 -2.17214939 -1.03468318 -0.55604123 0.00000000
|
|
10 0.00000000 0.00000000 0.00000000 0.00000000 -1.98504862
|
|
11 -1.21974742 -0.48016973 0.33964843 -0.63201881 0.00000000
|
|
12 -0.48016973 1.21974742 0.63201881 0.33964843 0.00000000
|
|
13 0.00000000 0.00000000 0.00000000 0.00000000 1.27589372
|
|
14 0.00000000 0.00000000 0.00000000 0.00000000 0.00351631
|
|
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
16 0.00144092 0.00056724 0.00184944 -0.00344145 0.00000000
|
|
17 0.00000000 0.00000000 0.00000000 0.00000000 0.00351631
|
|
18 0.00056724 -0.00144092 0.00344145 0.00184944 0.00000000
|
|
19 0.00000000 0.00000000 0.00000000 0.00000000 0.01238984
|
|
20 0.00000000 0.00000000 0.00000000 0.00000000 0.10367157
|
|
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
22 -0.00744216 -0.00292971 -0.00955539 0.01778070 0.00000000
|
|
23 0.00000000 0.00000000 0.00000000 0.00000000 0.10367157
|
|
24 -0.00292971 0.00744216 -0.01778070 -0.00955539 0.00000000
|
|
25 0.00000000 0.00000000 0.00000000 0.00000000 0.03890444
|
|
26 -0.87561707 -0.34469826 0.22402539 -0.41686711 0.00000000
|
|
27 -0.15415375 0.39158786 0.18642864 0.10018720 0.00000000
|
|
28 0.00000000 0.00000000 0.00000000 0.00000000 0.35282292
|
|
29 -0.39158786 -0.15415375 0.10018720 -0.18642864 0.00000000
|
|
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
31 -0.39229671 -0.15443280 0.09935818 -0.18488600 0.00000000
|
|
32 -0.34469826 0.87561707 0.41686711 0.22402539 0.00000000
|
|
33 0.00000000 0.00000000 0.00000000 0.00000000 0.35282292
|
|
34 -0.15443280 0.39229671 0.18488600 0.09935818 0.00000000
|
|
35 0.00000000 0.00000000 0.00000000 0.00000000 0.78818170
|
|
36 0.00000000 0.00000000 0.00000000 0.00000000 -0.16134540
|
|
37 0.00000000 0.00000000 0.00000000 0.00000000 -0.07990496
|
|
38 0.00000000 0.00000000 0.00000000 0.00000000 0.67862271
|
|
39 0.00000000 0.00000000 0.00000000 0.00000000 -0.71384390
|
|
40 -0.33777627 -0.13297010 -0.33158926 0.61702229 0.00000000
|
|
41 -0.13297010 0.33777627 -0.61702229 -0.33158926 0.00000000
|
|
42 0.00000000 0.00000000 0.00000000 0.00000000 0.67369073
|
|
43 1.23087963 0.48455207 1.20745850 -2.24684238 0.00000000
|
|
44 0.48455207 -1.23087963 2.24684238 1.20745850 0.00000000
|
|
45 0.00000000 0.00000000 0.00000000 0.00000000 -2.45869726
|
|
46 -0.62879711 -0.24753431 -0.65896443 1.22620299 0.00000000
|
|
47 -0.24753431 0.62879711 -1.22620299 -0.65896443 0.00000000
|
|
48 0.00000000 0.00000000 0.00000000 0.00000000 1.48635664
|
|
49 0.00000000 0.00000000 0.00000000 0.00000000 -0.00265018
|
|
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
51 -0.00284701 -0.00112076 0.00091926 -0.00171056 0.00000000
|
|
52 0.00000000 0.00000000 0.00000000 0.00000000 -0.00265018
|
|
53 -0.00112076 0.00284701 0.00171056 0.00091926 0.00000000
|
|
54 0.00000000 0.00000000 0.00000000 0.00000000 -0.01008493
|
|
55 0.00000000 0.00000000 0.00000000 0.00000000 -0.07859900
|
|
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
57 0.01411827 0.00555784 -0.00459488 0.00855017 0.00000000
|
|
58 0.00000000 0.00000000 0.00000000 0.00000000 -0.07859900
|
|
59 0.00555784 -0.01411827 -0.00855017 -0.00459488 0.00000000
|
|
60 0.00000000 0.00000000 0.00000000 0.00000000 -0.02805528
|
|
61 -0.49349021 -0.19426896 -0.48329310 0.89931325 0.00000000
|
|
62 -0.08687972 0.22069553 -0.40218511 -0.21613525 0.00000000
|
|
63 0.00000000 0.00000000 0.00000000 0.00000000 0.43492252
|
|
64 -0.22069553 -0.08687972 -0.21613525 0.40218511 0.00000000
|
|
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
66 -0.22200797 -0.08739638 -0.21574631 0.40146137 0.00000000
|
|
67 -0.19426896 0.49349021 -0.89931325 -0.48329310 0.00000000
|
|
68 0.00000000 0.00000000 0.00000000 0.00000000 0.43492252
|
|
69 -0.08739638 0.22200797 -0.40146137 -0.21574631 0.00000000
|
|
70 0.00000000 0.00000000 0.00000000 0.00000000 0.97221546
|
|
11 12 13 14 15
|
|
1 -2.62670192 -1.11929136 0.00000000 0.00000000 0.07706593
|
|
2 -1.20462880 -0.56066971 0.00000000 0.00000000 0.11115117
|
|
3 6.14906626 2.77966690 0.00000000 0.00000000 -0.33412447
|
|
4 -0.62096766 -0.43738758 0.00000000 0.00000000 0.34135981
|
|
5 0.00000000 0.00000000 -1.47467611 -1.40070121 0.00000000
|
|
6 0.00000000 0.00000000 -1.40070121 1.47467611 0.00000000
|
|
7 -0.05775299 0.19137251 0.00000000 0.00000000 1.95448823
|
|
8 0.00000000 0.00000000 5.59872972 5.31787790 0.00000000
|
|
9 0.00000000 0.00000000 5.31787790 -5.59872972 0.00000000
|
|
10 0.20742490 -0.69745720 0.00000000 0.00000000 -7.43722773
|
|
11 0.00000000 0.00000000 -1.04972624 -0.99706831 0.00000000
|
|
12 0.00000000 0.00000000 -0.99706831 1.04972624 0.00000000
|
|
13 -0.06068532 0.21400000 0.00000000 0.00000000 1.63183855
|
|
14 -0.05156947 -0.03010595 0.00000000 0.00000000 -0.01697293
|
|
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
16 0.00000000 0.00000000 0.00970835 0.00922134 0.00000000
|
|
17 -0.05156947 -0.03010595 0.00000000 0.00000000 -0.01697293
|
|
18 0.00000000 0.00000000 0.00922134 -0.00970835 0.00000000
|
|
19 -0.05830073 -0.00882920 0.00000000 0.00000000 0.03179210
|
|
20 -0.89158202 -0.35733375 0.00000000 0.00000000 0.12586003
|
|
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
22 0.00000000 0.00000000 -0.06430712 -0.06108125 0.00000000
|
|
23 -0.89158202 -0.35733375 0.00000000 0.00000000 0.12586003
|
|
24 0.00000000 0.00000000 -0.06108125 0.06430712 0.00000000
|
|
25 -0.85286164 -0.49782230 0.00000000 0.00000000 -0.24245850
|
|
26 0.00000000 0.00000000 -2.17973304 -2.07039002 0.00000000
|
|
27 0.00000000 0.00000000 -0.92590657 0.97480625 0.00000000
|
|
28 -0.03948765 0.12722444 0.00000000 0.00000000 1.28352856
|
|
29 0.00000000 0.00000000 -0.97480625 -0.92590657 0.00000000
|
|
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
31 0.00000000 0.00000000 -0.97619110 -0.92722195 0.00000000
|
|
32 0.00000000 0.00000000 -2.07039002 2.17973304 0.00000000
|
|
33 -0.03948765 0.12722444 0.00000000 0.00000000 1.28352856
|
|
34 0.00000000 0.00000000 -0.92722195 0.97619110 0.00000000
|
|
35 -0.08580834 0.27842025 0.00000000 0.00000000 2.87057507
|
|
36 -1.07142928 2.74603153 0.00000000 0.00000000 -0.06596293
|
|
37 -0.42385784 1.23067806 0.00000000 0.00000000 -0.10769018
|
|
38 2.24097982 -6.27028277 0.00000000 0.00000000 0.21461126
|
|
39 -0.05700044 0.63999229 0.00000000 0.00000000 -0.33041070
|
|
40 0.00000000 0.00000000 -0.54402639 -0.51673613 0.00000000
|
|
41 0.00000000 0.00000000 -0.51673613 0.54402639 0.00000000
|
|
42 0.18279105 0.08592938 0.00000000 0.00000000 1.06397979
|
|
43 0.00000000 0.00000000 2.05318524 1.95019030 0.00000000
|
|
44 0.00000000 0.00000000 1.95019030 -2.05318524 0.00000000
|
|
45 -0.66297779 -0.31560322 0.00000000 0.00000000 -4.01854806
|
|
46 0.00000000 0.00000000 -0.32946989 -0.31294253 0.00000000
|
|
47 0.00000000 0.00000000 -0.31294253 0.32946989 0.00000000
|
|
48 0.23300519 0.09530932 0.00000000 0.00000000 0.98765850
|
|
49 -0.01593425 0.05946830 0.00000000 0.00000000 0.01695914
|
|
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
51 0.00000000 0.00000000 -0.02043803 -0.01941279 0.00000000
|
|
52 -0.01593425 0.05946830 0.00000000 0.00000000 0.01695914
|
|
53 0.00000000 0.00000000 -0.01941279 0.02043803 0.00000000
|
|
54 -0.03363890 0.05201713 0.00000000 0.00000000 -0.02832469
|
|
55 -0.36794742 0.92306660 0.00000000 0.00000000 -0.09659634
|
|
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
57 0.00000000 0.00000000 0.13181844 0.12520597 0.00000000
|
|
58 -0.36794742 0.92306660 0.00000000 0.00000000 -0.09659634
|
|
59 0.00000000 0.00000000 0.12520597 -0.13181844 0.00000000
|
|
60 -0.25949384 0.97582216 0.00000000 0.00000000 0.25983087
|
|
61 0.00000000 0.00000000 -0.80439826 -0.76404683 0.00000000
|
|
62 0.00000000 0.00000000 -0.34169213 0.35973784 0.00000000
|
|
63 0.12176010 0.05614416 0.00000000 0.00000000 0.69380494
|
|
64 0.00000000 0.00000000 -0.35973784 -0.34169213 0.00000000
|
|
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
66 0.00000000 0.00000000 -0.36305792 -0.34484567 0.00000000
|
|
67 0.00000000 0.00000000 -0.76404683 0.80439826 0.00000000
|
|
68 0.12176010 0.05614416 0.00000000 0.00000000 0.69380494
|
|
69 0.00000000 0.00000000 -0.34484567 0.36305792 0.00000000
|
|
70 0.26670546 0.12380211 0.00000000 0.00000000 1.55265644
|
|
16 17 18 19 20
|
|
1 0.00000000 0.00000000 0.16991594 -0.10197766 0.00000000
|
|
2 0.00000000 0.00000000 0.07650384 -0.12722062 0.00000000
|
|
3 0.00000000 0.00000000 -0.54282515 0.23234915 0.00000000
|
|
4 0.00000000 0.00000000 0.01081704 -0.12428773 0.00000000
|
|
5 -0.62884928 -0.58702249 0.00000000 0.00000000 0.13350396
|
|
6 -0.58702249 0.62884928 0.00000000 0.00000000 0.14905165
|
|
7 0.00000000 0.00000000 0.79160890 0.68906407 0.00000000
|
|
8 2.38941643 2.23048867 0.00000000 0.00000000 -0.51401607
|
|
9 2.23048867 -2.38941643 0.00000000 0.00000000 -0.57387767
|
|
10 0.00000000 0.00000000 -3.04620602 -2.60973556 0.00000000
|
|
11 -0.49849829 -0.46534157 0.00000000 0.00000000 0.10931854
|
|
12 -0.46534157 0.49849829 0.00000000 0.00000000 0.12204963
|
|
13 0.00000000 0.00000000 0.48916852 0.46369318 0.00000000
|
|
14 0.00000000 0.00000000 0.03889030 -0.04316483 0.00000000
|
|
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
16 -0.03148287 -0.02938885 0.00000000 0.00000000 0.07742210
|
|
17 0.00000000 0.00000000 0.03889030 -0.04316483 0.00000000
|
|
18 -0.02938885 0.03148287 0.00000000 0.00000000 0.08643857
|
|
19 0.00000000 0.00000000 -0.06041788 0.09122231 0.00000000
|
|
20 0.00000000 0.00000000 -0.14913184 0.32572686 0.00000000
|
|
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
22 0.21691671 0.20248888 0.00000000 0.00000000 -0.56189717
|
|
23 0.00000000 0.00000000 -0.14913184 0.32572686 0.00000000
|
|
24 0.20248888 -0.21691671 0.00000000 0.00000000 -0.62733493
|
|
25 0.00000000 0.00000000 0.58614806 -0.58325182 0.00000000
|
|
26 -0.92830330 -0.86655886 0.00000000 0.00000000 0.19599218
|
|
27 -0.38753691 0.41514986 0.00000000 0.00000000 0.09785801
|
|
28 0.00000000 0.00000000 0.52220827 0.46311992 0.00000000
|
|
29 -0.41514986 -0.38753691 0.00000000 0.00000000 0.08765037
|
|
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
31 -0.41187362 -0.38447859 0.00000000 0.00000000 0.08729095
|
|
32 -0.86655886 0.92830330 0.00000000 0.00000000 0.21881715
|
|
33 0.00000000 0.00000000 0.52220827 0.46311992 0.00000000
|
|
34 -0.38447859 0.41187362 0.00000000 0.00000000 0.09745674
|
|
35 0.00000000 0.00000000 1.17177757 1.02618299 0.00000000
|
|
36 0.00000000 0.00000000 0.22302560 -0.14299334 0.00000000
|
|
37 0.00000000 0.00000000 0.15586025 -0.12001326 0.00000000
|
|
38 0.00000000 0.00000000 -0.72259900 0.31222443 0.00000000
|
|
39 0.00000000 0.00000000 0.14943026 -0.02263379 0.00000000
|
|
40 1.49096416 1.39179535 0.00000000 0.00000000 0.39458131
|
|
41 1.39179535 -1.49096416 0.00000000 0.00000000 0.44053370
|
|
42 0.00000000 0.00000000 -1.50637255 -1.24828527 0.00000000
|
|
43 -5.63130503 -5.25674885 0.00000000 0.00000000 -1.50202087
|
|
44 -5.25674885 5.63130503 0.00000000 0.00000000 -1.67694415
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|
|
43 0.00000000 0.00000000 -0.09428643 0.12174425 0.00000000
|
|
44 0.00000000 0.00000000 0.12174425 0.09428643 0.00000000
|
|
45 0.00000000 0.00000000 0.00000000 0.00000000 1.11239234
|
|
46 0.00000000 0.00000000 0.02427883 -0.03134924 0.00000000
|
|
47 0.00000000 0.00000000 -0.03134924 -0.02427883 0.00000000
|
|
48 0.00000000 0.00000000 0.00000000 0.00000000 -0.33906936
|
|
49 0.00909567 -1.05731963 0.00000000 0.00000000 0.46737722
|
|
50 1.22088754 0.01050277 0.00000000 0.00000000 0.00000000
|
|
51 0.00000000 0.00000000 0.65966344 -0.85176871 0.00000000
|
|
52 -0.00909567 1.05731963 0.00000000 0.00000000 0.46737722
|
|
53 0.00000000 0.00000000 -0.85176871 -0.65966344 0.00000000
|
|
54 0.00000000 0.00000000 0.00000000 0.00000000 -0.94064651
|
|
55 -0.00441208 0.51287928 0.00000000 0.00000000 -0.29144295
|
|
56 -0.59222198 -0.00509463 0.00000000 0.00000000 0.00000000
|
|
57 0.00000000 0.00000000 -0.32431786 0.41876476 0.00000000
|
|
58 0.00441208 -0.51287928 0.00000000 0.00000000 -0.29144295
|
|
59 0.00000000 0.00000000 0.41876476 0.32431786 0.00000000
|
|
60 0.00000000 0.00000000 0.00000000 0.00000000 0.49760898
|
|
61 0.00000000 0.00000000 0.03274133 -0.04227616 0.00000000
|
|
62 0.00000000 0.00000000 -0.01890648 -0.01464237 0.00000000
|
|
63 -0.00000033 0.00003836 0.00000000 0.00000000 -0.16654553
|
|
64 0.00000000 0.00000000 0.01464237 -0.01890648 0.00000000
|
|
65 -0.00004430 -0.00000038 0.00000000 0.00000000 0.00000000
|
|
66 0.00000000 0.00000000 0.01850419 -0.02389293 0.00000000
|
|
67 0.00000000 0.00000000 -0.04227616 -0.03274133 0.00000000
|
|
68 0.00000033 -0.00003836 0.00000000 0.00000000 -0.16654553
|
|
69 0.00000000 0.00000000 -0.02389293 -0.01850419 0.00000000
|
|
70 0.00000000 0.00000000 0.00000000 0.00000000 -0.46791190
|
|
61 62 63 64 65
|
|
1 -14.00157721 -3.16588921 0.00000000 0.00000000 2.69454217
|
|
2 3.09498308 0.65492610 0.00000000 0.00000000 -0.62153152
|
|
3 9.34587644 2.19436417 0.00000000 0.00000000 -1.72860421
|
|
4 3.68564269 0.80779840 0.00000000 0.00000000 -0.75927376
|
|
5 0.00000000 0.00000000 -1.09485573 0.79107733 0.00000000
|
|
6 0.00000000 0.00000000 -0.79107733 -1.09485573 0.00000000
|
|
7 -0.22380491 0.85895915 0.00000000 0.00000000 -0.95239200
|
|
8 0.00000000 0.00000000 7.21510739 -5.21320550 0.00000000
|
|
9 0.00000000 -0.00000000 5.21320550 7.21510739 -0.00000000
|
|
10 1.56180645 -5.47179625 0.00000000 0.00000000 5.84604335
|
|
11 0.00000000 0.00000000 -0.53448647 0.38618799 0.00000000
|
|
12 0.00000000 0.00000000 -0.38618799 -0.53448647 0.00000000
|
|
13 -0.08939896 0.46449999 0.00000000 0.00000000 -0.44160109
|
|
14 0.58339990 0.17211818 0.00000000 0.00000000 -0.10188834
|
|
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
16 0.00000000 0.00000000 -0.00104041 0.00075174 0.00000000
|
|
17 0.58339990 0.17211818 0.00000000 0.00000000 -0.10188834
|
|
18 0.00000000 0.00000000 -0.00075174 -0.00104041 0.00000000
|
|
19 0.55627637 0.06216081 0.00000000 0.00000000 -0.13469654
|
|
20 -0.94359464 -0.26560638 0.00000000 0.00000000 0.15912531
|
|
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
22 0.00000000 0.00000000 0.00132581 -0.00095795 0.00000000
|
|
23 -0.94359464 -0.26560638 0.00000000 0.00000000 0.15912531
|
|
24 0.00000000 0.00000000 0.00095795 0.00132581 0.00000000
|
|
25 -0.91512199 -0.16449035 0.00000000 0.00000000 0.21303008
|
|
26 0.00000000 0.00000000 -4.04395005 2.92191668 -0.00000000
|
|
27 0.00000000 0.00000000 -1.30672087 -1.80850944 0.00000000
|
|
28 -0.40121584 1.34333601 0.00000000 0.00000000 -1.45350567
|
|
29 0.00000000 0.00000000 -1.80850944 1.30672087 -0.00000000
|
|
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
31 0.00000000 0.00000000 -1.80752245 1.30600772 -0.00000000
|
|
32 0.00000000 0.00000000 -2.92191668 -4.04395005 0.00000000
|
|
33 -0.40121584 1.34333601 0.00000000 0.00000000 -1.45350567
|
|
34 0.00000000 0.00000000 -1.30600772 -1.80752245 0.00000000
|
|
35 -0.88531213 3.04428622 0.00000000 0.00000000 -3.21400382
|
|
36 -0.82144636 10.89405254 0.00000000 0.00000000 9.73384425
|
|
37 0.23262842 -2.39229569 0.00000000 0.00000000 -2.14838946
|
|
38 0.43652001 -7.26641798 0.00000000 0.00000000 -6.48948251
|
|
39 0.27429951 -2.88214115 0.00000000 0.00000000 -2.54760814
|
|
40 0.00000000 0.00000000 -0.20004458 0.14454026 0.00000000
|
|
41 0.00000000 0.00000000 -0.14454026 -0.20004458 -0.00000000
|
|
42 0.30379832 -0.35025553 0.00000000 0.00000000 0.66562238
|
|
43 0.00000000 0.00000000 1.42683784 -1.03094777 -0.00000000
|
|
44 0.00000000 0.00000000 1.03094777 1.42683784 0.00000000
|
|
45 -2.09893970 2.34283489 0.00000000 0.00000000 -4.14131228
|
|
46 0.00000000 0.00000000 -0.08464691 0.06116080 0.00000000
|
|
47 0.00000000 0.00000000 -0.06116080 -0.08464691 -0.00000000
|
|
48 0.18538335 -0.11969247 0.00000000 0.00000000 0.30210781
|
|
49 -0.00510210 -0.46649945 0.00000000 0.00000000 -0.40691803
|
|
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
51 0.00000000 0.00000000 0.02092090 -0.01511619 0.00000000
|
|
52 -0.00510210 -0.46649945 0.00000000 0.00000000 -0.40691803
|
|
53 0.00000000 0.00000000 0.01511619 0.02092090 0.00000000
|
|
54 0.10039603 -0.41191926 0.00000000 0.00000000 -0.39664781
|
|
55 0.00090055 0.74051450 0.00000000 0.00000000 0.65011966
|
|
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
57 0.00000000 0.00000000 -0.01964504 0.01419433 0.00000000
|
|
58 0.00090055 0.74051450 0.00000000 0.00000000 0.65011966
|
|
59 0.00000000 0.00000000 -0.01419433 -0.01964504 0.00000000
|
|
60 -0.10094902 0.67206656 0.00000000 0.00000000 0.66431990
|
|
61 0.00000000 0.00000000 -0.81925961 0.59194804 0.00000000
|
|
62 0.00000000 0.00000000 -0.26472721 -0.36638404 -0.00000000
|
|
63 0.51233882 -0.60195044 0.00000000 0.00000000 1.02843699
|
|
64 0.00000000 0.00000000 -0.36638404 0.26472721 0.00000000
|
|
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
66 0.00000000 0.00000000 -0.35778457 0.25851375 0.00000000
|
|
67 0.00000000 0.00000000 -0.59194804 -0.81925961 -0.00000000
|
|
68 0.51233882 -0.60195044 0.00000000 0.00000000 1.02843699
|
|
69 0.00000000 0.00000000 -0.25851375 -0.35778457 -0.00000000
|
|
70 1.19229311 -1.31227631 0.00000000 0.00000000 2.28352774
|
|
66 67 68 69 70
|
|
1 -0.00000000 0.00000000 1.73322156 56.11975187 -52.80519012
|
|
2 0.00000000 -0.00000000 -0.38086527 -27.20869205 25.49214491
|
|
3 0.00000000 -0.00000000 -1.23689755 -33.03957268 31.36839819
|
|
4 0.00000000 -0.00000000 -0.32212540 -15.83718905 14.70213698
|
|
5 0.21145818 0.25645080 0.00000000 0.00000000 0.00000000
|
|
6 0.25645080 -0.21145818 0.00000000 0.00000000 0.00000000
|
|
7 0.00000000 -0.00000000 0.89262684 -0.11782998 -0.04976773
|
|
8 -1.31080622 -1.58971059 0.00000000 0.00000000 0.00000000
|
|
9 -1.58971059 1.31080622 0.00000000 0.00000000 0.00000000
|
|
10 -0.00000000 0.00000000 -5.41009747 0.41571003 0.16660261
|
|
11 0.11491491 0.13936572 0.00000000 0.00000000 0.00000000
|
|
12 0.13936572 -0.11491491 0.00000000 0.00000000 0.00000000
|
|
13 0.00000000 -0.00000000 0.53690573 -0.02289022 0.02417066
|
|
14 0.00000000 0.00000000 -0.04934309 3.63666121 -3.39930173
|
|
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
16 -0.01674277 -0.02030518 0.00000000 0.00000000 0.00000000
|
|
17 0.00000000 0.00000000 -0.04934309 3.63666121 -3.39930173
|
|
18 -0.02030518 0.01674277 0.00000000 0.00000000 0.00000000
|
|
19 0.00000000 0.00000000 -0.10580576 3.61039428 -3.44519605
|
|
20 0.00000000 0.00000000 0.10576522 3.37153310 -3.26789130
|
|
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
22 0.01594516 0.01933786 0.00000000 0.00000000 0.00000000
|
|
23 0.00000000 0.00000000 0.10576522 3.37153310 -3.26789130
|
|
24 0.01933786 -0.01594516 0.00000000 0.00000000 0.00000000
|
|
25 0.00000000 0.00000000 0.18270133 3.44368265 -3.16519297
|
|
26 0.71853697 0.87142234 0.00000000 0.00000000 0.00000000
|
|
27 0.38971192 -0.32133950 0.00000000 0.00000000 0.00000000
|
|
28 0.00000000 -0.00000000 1.31462094 -0.09509861 -0.04956047
|
|
29 0.32133950 0.38971192 0.00000000 0.00000000 0.00000000
|
|
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
31 0.32824594 0.39808787 0.00000000 0.00000000 0.00000000
|
|
32 0.87142234 -0.71853697 0.00000000 0.00000000 0.00000000
|
|
33 0.00000000 -0.00000000 1.31462094 -0.09509861 -0.04956047
|
|
34 0.39808787 -0.32824594 0.00000000 0.00000000 0.00000000
|
|
35 0.00000000 -0.00000000 2.96997188 -0.18072479 -0.06781875
|
|
36 -0.00000000 0.00000000 -1.37256319 52.63333676 56.28442329
|
|
37 0.00000000 -0.00000000 0.30289596 -25.52472417 -27.17854754
|
|
38 0.00000000 -0.00000000 0.99084429 -30.96839174 -33.41542641
|
|
39 0.00000000 -0.00000000 0.22952407 -14.86620460 -15.68453037
|
|
40 -0.85917635 -1.04198601 0.00000000 0.00000000 0.00000000
|
|
41 -1.04198601 0.85917635 0.00000000 0.00000000 0.00000000
|
|
42 0.00000000 0.00000000 1.33115775 0.12074486 -0.04218767
|
|
43 5.66860767 6.87473520 0.00000000 0.00000000 0.00000000
|
|
44 6.87473520 -5.66860767 0.00000000 0.00000000 0.00000000
|
|
45 0.00000000 -0.00000000 -8.22316052 -0.42542509 0.13989582
|
|
46 -0.42665368 -0.51743412 0.00000000 0.00000000 0.00000000
|
|
47 -0.51743412 0.42665368 0.00000000 0.00000000 0.00000000
|
|
48 0.00000000 0.00000000 0.74613114 0.02128335 0.02556582
|
|
49 0.00000000 -0.00000000 0.03047971 3.41197832 3.62458044
|
|
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
51 -0.00625770 -0.00758917 0.00000000 0.00000000 0.00000000
|
|
52 0.00000000 -0.00000000 0.03047971 3.41197832 3.62458044
|
|
53 -0.00758917 0.00625770 0.00000000 0.00000000 0.00000000
|
|
54 0.00000000 -0.00000000 0.09436385 3.38280609 3.66874103
|
|
55 0.00000000 0.00000000 -0.07679311 3.15563033 3.47637160
|
|
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
57 0.00565046 0.00685273 0.00000000 0.00000000 0.00000000
|
|
58 0.00000000 0.00000000 -0.07679311 3.15563033 3.47637160
|
|
59 0.00685273 -0.00565046 0.00000000 0.00000000 0.00000000
|
|
60 0.00000000 0.00000000 -0.15025243 3.23421289 3.37846764
|
|
61 -3.17246937 -3.84748568 0.00000000 0.00000000 0.00000000
|
|
62 -1.72064791 1.41877143 0.00000000 0.00000000 0.00000000
|
|
63 0.00000000 0.00000000 2.01523379 0.09806254 -0.04343095
|
|
64 -1.41877143 -1.72064791 0.00000000 0.00000000 0.00000000
|
|
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
66 -1.42091386 -1.72324619 0.00000000 0.00000000 0.00000000
|
|
67 -3.84748568 3.17246937 0.00000000 0.00000000 0.00000000
|
|
68 0.00000000 0.00000000 2.01523379 0.09806254 -0.04343095
|
|
69 -1.72324619 1.42091386 0.00000000 0.00000000 0.00000000
|
|
70 -0.00000000 0.00000000 4.53062179 0.18464222 -0.05621776
|
|
|
|
---------------------------------------
|
|
UHF spin-up orbital energies
|
|
---------------------------------------
|
|
1
|
|
1 -0.49967619
|
|
2 0.05214305
|
|
3 0.25304197
|
|
4 0.35420460
|
|
5 0.45134911
|
|
6 0.45714002
|
|
7 0.45714002
|
|
8 0.56983044
|
|
9 0.56983044
|
|
10 0.76068770
|
|
11 1.11100652
|
|
12 1.23701189
|
|
13 1.81040090
|
|
14 1.81040090
|
|
15 1.87140195
|
|
16 1.89435733
|
|
17 1.89435733
|
|
18 1.95622599
|
|
19 2.01975969
|
|
20 2.05716914
|
|
21 2.05716914
|
|
22 2.06750219
|
|
23 2.06750219
|
|
24 2.11275193
|
|
25 2.11275193
|
|
26 2.16609012
|
|
27 2.16609012
|
|
28 2.52086204
|
|
29 3.08896793
|
|
30 3.16067733
|
|
31 4.43093271
|
|
32 4.43093271
|
|
33 4.49280389
|
|
34 4.49280389
|
|
35 4.52198875
|
|
36 4.59770986
|
|
37 6.05445192
|
|
38 6.05445192
|
|
39 6.05445841
|
|
40 6.05445841
|
|
41 6.05650036
|
|
42 6.05650036
|
|
43 6.06799084
|
|
44 6.08587502
|
|
45 6.08587502
|
|
46 6.08591519
|
|
47 6.08591519
|
|
48 6.08809827
|
|
49 6.08809827
|
|
50 6.11600494
|
|
51 8.07254823
|
|
52 8.10739050
|
|
53 8.10739050
|
|
54 8.11984018
|
|
55 8.11984018
|
|
56 8.16400134
|
|
57 8.16400134
|
|
58 8.18747009
|
|
59 8.18747009
|
|
60 8.39708824
|
|
61 9.65173910
|
|
62 9.69712462
|
|
63 9.70160982
|
|
64 9.70160982
|
|
65 9.74804013
|
|
66 9.74834950
|
|
67 9.74834950
|
|
68 9.82406665
|
|
69 22.50401029
|
|
70 22.68956165
|
|
|
|
---------------------------------------
|
|
UHF spin-down orbital energies
|
|
---------------------------------------
|
|
1
|
|
1 -0.49967619
|
|
2 0.05214305
|
|
3 0.25304197
|
|
4 0.35420460
|
|
5 0.45134911
|
|
6 0.45714002
|
|
7 0.45714002
|
|
8 0.56983044
|
|
9 0.56983044
|
|
10 0.76068770
|
|
11 1.11100652
|
|
12 1.23701189
|
|
13 1.81040090
|
|
14 1.81040090
|
|
15 1.87140195
|
|
16 1.89435733
|
|
17 1.89435733
|
|
18 1.95622599
|
|
19 2.01975969
|
|
20 2.05716914
|
|
21 2.05716914
|
|
22 2.06750219
|
|
23 2.06750219
|
|
24 2.11275193
|
|
25 2.11275193
|
|
26 2.16609012
|
|
27 2.16609012
|
|
28 2.52086204
|
|
29 3.08896793
|
|
30 3.16067733
|
|
31 4.43093271
|
|
32 4.43093271
|
|
33 4.49280389
|
|
34 4.49280389
|
|
35 4.52198875
|
|
36 4.59770986
|
|
37 6.05445192
|
|
38 6.05445192
|
|
39 6.05445841
|
|
40 6.05445841
|
|
41 6.05650036
|
|
42 6.05650036
|
|
43 6.06799084
|
|
44 6.08587502
|
|
45 6.08587502
|
|
46 6.08591519
|
|
47 6.08591519
|
|
48 6.08809827
|
|
49 6.08809827
|
|
50 6.11600494
|
|
51 8.07254823
|
|
52 8.10739050
|
|
53 8.10739050
|
|
54 8.11984018
|
|
55 8.11984018
|
|
56 8.16400134
|
|
57 8.16400134
|
|
58 8.18747009
|
|
59 8.18747009
|
|
60 8.39708824
|
|
61 9.65173910
|
|
62 9.69712462
|
|
63 9.70160982
|
|
64 9.70160982
|
|
65 9.74804013
|
|
66 9.74834950
|
|
67 9.74834950
|
|
68 9.82406665
|
|
69 22.50401029
|
|
70 22.68956165
|
|
|
|
Total CPU time for UHF = 1.682 seconds
|
|
|
|
|
|
AO to MO transformation... Please be patient
|
|
|
|
Total CPU time for AO to MO transformation = 15.049 seconds
|
|
|
|
|
|
************************************************
|
|
| Configuration Interaction Singles |
|
|
************************************************
|
|
|
|
|
|
-------------------------------------------------------------
|
|
UCIS calculation: spin-conserved manifold
|
|
-------------------------------------------------------------
|
|
| State | Excitation energy (au) | Excitation energy (eV) |
|
|
-------------------------------------------------------------
|
|
| 1 | 0.338265 | 9.204649 |
|
|
| 2 | 0.345278 | 9.395483 |
|
|
| 3 | 0.468011 | 12.735239 |
|
|
| 4 | 0.478897 | 13.031461 |
|
|
| 5 | 0.582921 | 15.862086 |
|
|
| 6 | 0.582921 | 15.862086 |
|
|
| 7 | 0.604158 | 16.439966 |
|
|
| 8 | 0.604158 | 16.439966 |
|
|
| 9 | 0.611682 | 16.644728 |
|
|
| 10 | 0.637906 | 17.358308 |
|
|
| 11 | 0.666019 | 18.123312 |
|
|
| 12 | 0.667507 | 18.163795 |
|
|
| 13 | 0.847863 | 23.071538 |
|
|
| 14 | 0.847863 | 23.071538 |
|
|
| 15 | 0.851275 | 23.164363 |
|
|
| 16 | 0.851275 | 23.164363 |
|
|
| 17 | 0.984310 | 26.784439 |
|
|
| 18 | 0.991151 | 26.970592 |
|
|
| 19 | 1.225085 | 33.336257 |
|
|
| 20 | 1.228179 | 33.420464 |
|
|
-------------------------------------------------------------
|
|
|
|
---------------------------------------------------------------
|
|
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 0.861023 0.741360 0.170650
|
|
3 0.000000 -0.000000 -0.512421 0.262575 0.081925
|
|
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 0.755426 1.105995 0.000000 1.793894 0.722530
|
|
8 1.105995 -0.755426 -0.000000 1.793894 0.722530
|
|
9 0.000000 -0.000000 0.936013 0.876121 0.357272
|
|
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 -0.143827 0.020686 0.009205
|
|
13 -0.054710 -0.037152 0.000000 0.004374 0.002472
|
|
14 -0.037152 0.054710 -0.000000 0.004374 0.002472
|
|
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 0.239420 0.057322 0.037877
|
|
19 0.000000 -0.000000 0.016495 0.000272 0.000222
|
|
20 0.000000 -0.000000 0.000000 0.000000 0.000000
|
|
---------------------------------------------------------------
|
|
|
|
-------------------------------------------------------------
|
|
Excitation n. 1: 9.204649 eV f = 0.0000 <S**2> = 0.2108
|
|
-------------------------------------------------------------
|
|
1A -> 2A = 0.692990
|
|
1B -> 2B = -0.692990
|
|
|
|
-------------------------------------------------------------
|
|
Excitation n. 2: 9.395483 eV f = 0.1706 <S**2> = 0.2118
|
|
-------------------------------------------------------------
|
|
1A -> 2A = 0.693552
|
|
1A -> 5A = -0.118120
|
|
1B -> 2B = 0.693552
|
|
1B -> 5B = 0.118120
|
|
|
|
-------------------------------------------------------------
|
|
Excitation n. 3: 12.735239 eV f = 0.0819 <S**2> = 1.0215
|
|
-------------------------------------------------------------
|
|
1A -> 3A = 0.696214
|
|
1B -> 3B = 0.696214
|
|
|
|
-------------------------------------------------------------
|
|
Excitation n. 4: 13.031461 eV f = 0.0000 <S**2> = 1.0007
|
|
-------------------------------------------------------------
|
|
1A -> 3A = -0.698518
|
|
1B -> 3B = 0.698518
|
|
|
|
-------------------------------------------------------------
|
|
Excitation n. 5: 15.862086 eV f = 0.0000 <S**2> = 1.0626
|
|
-------------------------------------------------------------
|
|
1A -> 6A = -0.422477
|
|
1A -> 7A = 0.531854
|
|
1A -> 8A = 0.184541
|
|
1B -> 6B = 0.569307
|
|
1B -> 7B = 0.370467
|
|
1B -> 9B = 0.185263
|
|
|
|
-------------------------------------------------------------
|
|
Excitation n. 6: 15.862086 eV f = 0.0000 <S**2> = 1.0626
|
|
-------------------------------------------------------------
|
|
1A -> 6A = -0.531854
|
|
1A -> 7A = -0.422477
|
|
1A -> 9A = 0.184541
|
|
1B -> 6B = 0.370467
|
|
1B -> 7B = -0.569307
|
|
1B -> 8B = -0.185263
|
|
|
|
-------------------------------------------------------------
|
|
Excitation n. 7: 16.439966 eV f = 0.7225 <S**2> = 0.9490
|
|
-------------------------------------------------------------
|
|
1A -> 6A = -0.646308
|
|
1A -> 7A = -0.181587
|
|
1A -> 8A = 0.141582
|
|
1A -> 9A = 0.167618
|
|
1B -> 6B = -0.555391
|
|
1B -> 7B = 0.377132
|
|
1B -> 8B = 0.218177
|
|
|
|
-------------------------------------------------------------
|
|
Excitation n. 8: 16.439966 eV f = 0.7225 <S**2> = 0.9490
|
|
-------------------------------------------------------------
|
|
1A -> 6A = -0.181587
|
|
1A -> 7A = 0.646308
|
|
1A -> 8A = 0.167618
|
|
1A -> 9A = -0.141582
|
|
1B -> 6B = -0.377132
|
|
1B -> 7B = -0.555391
|
|
1B -> 9B = -0.218177
|
|
|
|
-------------------------------------------------------------
|
|
Excitation n. 9: 16.644728 eV f = 0.3573 <S**2> = 1.0644
|
|
-------------------------------------------------------------
|
|
1A -> 2A = -0.125751
|
|
1A -> 3A = 0.106186
|
|
1A -> 4A = -0.102450
|
|
1A -> 5A = -0.663661
|
|
1A -> 10A = -0.141587
|
|
1B -> 2B = -0.125751
|
|
1B -> 3B = 0.106186
|
|
1B -> 4B = 0.102450
|
|
1B -> 5B = 0.663661
|
|
1B -> 10B = 0.141587
|
|
|
|
-------------------------------------------------------------
|
|
Excitation n. 10: 17.358308 eV f = 0.0000 <S**2> = 0.8515
|
|
-------------------------------------------------------------
|
|
1A -> 2A = -0.106538
|
|
1A -> 4A = -0.131273
|
|
1A -> 5A = -0.668844
|
|
1A -> 10A = -0.143620
|
|
1B -> 2B = 0.106538
|
|
1B -> 4B = -0.131273
|
|
1B -> 5B = -0.668844
|
|
1B -> 10B = -0.143620
|
|
|
|
-------------------------------------------------------------
|
|
Excitation n. 11: 18.123312 eV f = 0.0000 <S**2> = 0.8730
|
|
-------------------------------------------------------------
|
|
1A -> 4A = -0.689263
|
|
1A -> 5A = 0.128688
|
|
1B -> 4B = -0.689263
|
|
1B -> 5B = 0.128688
|
|
|
|
-------------------------------------------------------------
|
|
Excitation n. 12: 18.163795 eV f = 0.0092 <S**2> = 0.8510
|
|
-------------------------------------------------------------
|
|
1A -> 4A = -0.694480
|
|
1A -> 5A = 0.107825
|
|
1B -> 4B = 0.694480
|
|
1B -> 5B = -0.107825
|
|
|
|
-------------------------------------------------------------
|
|
Excitation n. 13: 23.071538 eV f = 0.0025 <S**2> = 1.0502
|
|
-------------------------------------------------------------
|
|
1A -> 6A = -0.219262
|
|
1A -> 8A = -0.591086
|
|
1A -> 9A = -0.318625
|
|
1B -> 6B = -0.215003
|
|
1B -> 8B = -0.595260
|
|
1B -> 9B = 0.310757
|
|
|
|
-------------------------------------------------------------
|
|
Excitation n. 14: 23.071538 eV f = 0.0025 <S**2> = 1.0502
|
|
-------------------------------------------------------------
|
|
1A -> 7A = 0.219262
|
|
1A -> 8A = -0.318625
|
|
1A -> 9A = 0.591086
|
|
1B -> 7B = -0.215003
|
|
1B -> 8B = 0.310757
|
|
1B -> 9B = 0.595260
|
|
|
|
-------------------------------------------------------------
|
|
Excitation n. 15: 23.164363 eV f = 0.0000 <S**2> = 0.9380
|
|
-------------------------------------------------------------
|
|
1A -> 6A = 0.193791
|
|
1A -> 8A = 0.586139
|
|
1A -> 9A = 0.343903
|
|
1B -> 6B = -0.187787
|
|
1B -> 8B = -0.613416
|
|
1B -> 9B = 0.292487
|
|
|
|
-------------------------------------------------------------
|
|
Excitation n. 16: 23.164363 eV f = 0.0000 <S**2> = 0.9380
|
|
-------------------------------------------------------------
|
|
1A -> 7A = -0.193791
|
|
1A -> 8A = 0.343903
|
|
1A -> 9A = -0.586139
|
|
1B -> 7B = -0.187787
|
|
1B -> 8B = 0.292487
|
|
1B -> 9B = 0.613416
|
|
|
|
-------------------------------------------------------------
|
|
Excitation n. 17: 26.784439 eV f = 0.0000 <S**2> = 1.1211
|
|
-------------------------------------------------------------
|
|
1A -> 5A = -0.152432
|
|
1A -> 10A = 0.682852
|
|
1B -> 5B = -0.152432
|
|
1B -> 10B = 0.682852
|
|
|
|
-------------------------------------------------------------
|
|
Excitation n. 18: 26.970592 eV f = 0.0379 <S**2> = 0.8701
|
|
-------------------------------------------------------------
|
|
1A -> 5A = 0.149117
|
|
1A -> 10A = -0.684124
|
|
1B -> 5B = -0.149117
|
|
1B -> 10B = 0.684124
|
|
|
|
-------------------------------------------------------------
|
|
Excitation n. 19: 33.336257 eV f = 0.0002 <S**2> = 1.0445
|
|
-------------------------------------------------------------
|
|
1A -> 11A = -0.681348
|
|
1A -> 12A = -0.161324
|
|
1B -> 11B = 0.681348
|
|
1B -> 12B = 0.161324
|
|
|
|
-------------------------------------------------------------
|
|
Excitation n. 20: 33.420464 eV f = 0.0000 <S**2> = 0.9632
|
|
-------------------------------------------------------------
|
|
1A -> 11A = -0.677095
|
|
1A -> 12A = -0.179936
|
|
1B -> 11B = -0.677095
|
|
1B -> 12B = -0.179936
|
|
|
|
Thomas-Reiche-Kuhn sum rule = 2.107155
|
|
|
|
Total CPU time for CIS = 0.006 seconds
|
|
|
|
Total CPU time for QuAcK = 17.881 seconds
|
|
|