2623 lines
186 KiB
Plaintext
2623 lines
186 KiB
Plaintext
210 significant shell pairs computed in 0.000096 seconds
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0
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Computed Electron repulsion integrals Integrals in parallel in 3.348425 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 3.3070207196
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------------------
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Nuclear repulsion energy = 0.3023869775
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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 | -0.9347484704 | -0.5122607013 | 1.000000 |
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| 2 | -0.9669262846 | -0.4694415547 | 0.025693 |
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| 3 | -0.9732248447 | -0.4683670952 | 0.026366 |
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| 4 | -0.9802223989 | -0.4814272916 | 0.030198 |
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| 5 | -0.9886367949 | -0.5018500543 | 0.031234 |
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| 6 | -0.9967817743 | -0.5254285173 | 0.028462 |
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| 7 | -1.0029348225 | -0.5477350629 | 0.022870 |
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| 8 | -1.0066350759 | -0.5657466875 | 0.016566 |
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| 9 | -1.0084925030 | -0.5787184085 | 0.011140 |
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| 10 | -1.0093129207 | -0.5873878799 | 0.007138 |
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| 11 | -1.0096460601 | -0.5929214690 | 0.004440 |
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| 12 | -1.0097743601 | -0.5963571328 | 0.002713 |
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| 13 | -1.0098221908 | -0.5984552573 | 0.001640 |
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| 14 | -1.0098396743 | -0.5997239278 | 0.000986 |
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| 15 | -1.0098459896 | -0.6004865033 | 0.000590 |
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| 16 | -1.0098482547 | -0.6009432376 | 0.000353 |
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| 17 | -1.0098490636 | -0.6012162052 | 0.000210 |
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| 18 | -1.0098493517 | -0.6013791340 | 0.000126 |
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| 19 | -1.0098494542 | -0.6014763077 | 0.000075 |
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| 20 | -1.0098494907 | -0.6015342369 | 0.000045 |
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| 21 | -1.0098495036 | -0.6015687614 | 0.000027 |
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| 22 | -1.0098495082 | -0.6015893337 | 0.000016 |
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| 23 | -1.0098495098 | -0.6016015911 | 0.000009 |
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| 24 | -1.0098495104 | -0.6016088938 | 0.000006 |
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| 25 | -1.0098495106 | -0.6016132445 | 0.000003 |
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| 26 | -1.0098495107 | -0.6016158365 | 0.000002 |
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| 27 | -1.0098495107 | -0.6016173806 | 0.000001 |
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| 28 | -1.0098495107 | -0.6016183005 | 0.000001 |
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| 29 | -1.0098495107 | -0.6016188485 | 0.000000 |
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| 30 | -1.0098495107 | -0.6016191750 | 0.000000 |
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| 31 | -1.0098495107 | -0.6016193695 | 0.000000 |
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| 32 | -1.0098495107 | -0.6016194853 | 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: -1.6303355988 au
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One-electron a energy: -0.8151677994 au
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One-electron b energy: -0.8151677994 au
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Kinetic energy: 0.9511414522 au
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Kinetic a energy: 0.4755707261 au
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Kinetic b energy: 0.4755707261 au
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Potential energy: -2.5814770510 au
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Potential a energy: -1.2907385255 au
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Potential b energy: -1.2907385255 au
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-------------------------------------------------
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Two-electron energy: 0.3180991105 au
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Two-electron aa energy: -0.0000000000 au
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Two-electron ab energy: 0.3180991105 au
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Two-electron bb energy: -0.0000000000 au
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Hartree energy: 0.9197185959 au
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Hartree aa energy: 0.3008097427 au
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Hartree ab energy: 0.3180991105 au
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Hartree bb energy: 0.3008097427 au
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Exchange energy: -0.6016194853 au
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Exchange a energy: -0.3008097427 au
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Exchange b energy: -0.3008097427 au
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-------------------------------------------------
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Electronic energy: -1.3122364883 au
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Nuclear repulsion: 0.3023869775 au
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UHF energy: -1.0098495107 au
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-------------------------------------------------
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UHF HOMO a energy: -13.525927 eV
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UHF LUMO a energy: 1.707407 eV
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UHF HOMOa-LUMOa gap: 15.233334 eV
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-------------------------------------------------
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UHF HOMO b energy: -13.525927 eV
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UHF LUMO b energy: 1.707407 eV
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UHF HOMOb-LUMOb gap : 15.233334 eV
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-------------------------------------------------
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S (exact) : 1.000000
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S : 2.047523
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<S**2> (exact) : 0.000000
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<S**2> : 0.798087
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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 0.14936534 0.74125930 0.05781152 0.06972077 0.00000000
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2 -0.01235010 0.02653661 0.06967217 -0.35956429 0.00000000
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3 -0.03656912 -0.76765113 -0.66892450 2.85488805 0.00000000
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4 -0.02421387 1.05472810 -0.07374802 -2.27206952 0.00000000
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5 0.00000000 0.00000000 0.00000000 0.00000000 0.04425653
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6 0.00000000 0.00000000 0.00000000 0.00000000 -0.41470440
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7 0.00143613 0.01637996 -0.10415973 -0.01671391 0.00000000
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8 0.00000000 0.00000000 0.00000000 0.00000000 -0.16048900
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9 0.00000000 0.00000000 0.00000000 0.00000000 1.50385703
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10 0.00082037 -0.06307445 0.38059679 0.06307578 0.00000000
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11 0.00000000 0.00000000 0.00000000 0.00000000 0.08209375
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12 0.00000000 0.00000000 0.00000000 0.00000000 -0.76925688
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13 0.01094041 0.02615039 -0.17414543 -0.03182173 0.00000000
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14 0.00050331 0.00832196 0.00729213 -0.02253867 0.00000000
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15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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16 0.00000000 0.00000000 0.00000000 0.00000000 0.00012881
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17 0.00050331 0.00832196 0.00729213 -0.02253867 0.00000000
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18 0.00000000 0.00000000 0.00000000 0.00000000 -0.00120698
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19 0.00058392 0.00831227 0.00426766 -0.02299496 0.00000000
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20 0.00051012 0.07719464 0.06944265 -0.30331782 0.00000000
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21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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22 0.00000000 0.00000000 0.00000000 0.00000000 -0.00064964
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23 0.00051012 0.07719464 0.06944265 -0.30331782 0.00000000
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24 0.00000000 0.00000000 0.00000000 0.00000000 0.00608742
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25 0.00302286 0.07757709 0.09604891 -0.30978847 0.00000000
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26 0.00000000 0.00000000 0.00000000 0.00000000 0.06487761
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27 0.00000000 0.00000000 0.00000000 0.00000000 -0.27187617
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28 0.00018738 0.01149529 -0.06803645 -0.01341165 0.00000000
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29 0.00000000 0.00000000 0.00000000 0.00000000 0.02901415
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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 0.02852707
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32 0.00000000 0.00000000 0.00000000 0.00000000 -0.60793359
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33 0.00018738 0.01149529 -0.06803645 -0.01341165 0.00000000
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34 0.00000000 0.00000000 0.00000000 0.00000000 -0.26731199
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35 0.00118917 0.02487401 -0.14863319 -0.02603071 0.00000000
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36 0.98070286 -0.25880991 0.09431712 -0.12086881 0.00000000
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37 -0.00768504 -0.01214220 0.25119249 0.07879961 0.00000000
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38 -0.00794005 0.06098954 -2.53864256 -0.72264557 0.00000000
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39 -0.00017136 -0.43240303 2.14573059 1.16424874 0.00000000
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40 0.00000000 0.00000000 0.00000000 0.00000000 0.05904302
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41 0.00000000 0.00000000 0.00000000 0.00000000 -0.55326069
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42 -0.00073235 0.01061619 0.02958933 -0.15037442 0.00000000
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43 0.00000000 0.00000000 0.00000000 0.00000000 -0.21261255
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44 0.00000000 0.00000000 0.00000000 0.00000000 1.99227906
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45 0.00173063 -0.05192177 -0.10124118 0.54072702 0.00000000
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46 0.00000000 0.00000000 0.00000000 0.00000000 0.11891532
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47 0.00000000 0.00000000 0.00000000 0.00000000 -1.11429219
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48 -0.00633211 -0.01656143 0.06490497 -0.29161903 0.00000000
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49 0.00079415 -0.00042615 0.02246219 0.00407715 0.00000000
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50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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51 0.00000000 0.00000000 0.00000000 0.00000000 -0.00014921
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52 0.00079415 -0.00042615 0.02246219 0.00407715 0.00000000
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53 0.00000000 0.00000000 0.00000000 0.00000000 0.00139816
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54 0.00068249 -0.00119341 0.02148472 0.00745809 0.00000000
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55 0.00043741 -0.01008752 0.26353536 0.07386757 0.00000000
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56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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57 0.00000000 0.00000000 0.00000000 0.00000000 0.00070397
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58 0.00043741 -0.01008752 0.26353536 0.07386757 0.00000000
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59 0.00000000 0.00000000 0.00000000 0.00000000 -0.00659653
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60 0.00198797 -0.00142599 0.27820317 0.05006432 0.00000000
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61 0.00000000 0.00000000 0.00000000 0.00000000 0.08610847
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62 0.00000000 0.00000000 0.00000000 0.00000000 -0.36084622
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63 -0.00031370 0.00844985 0.01708786 -0.09831724 0.00000000
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64 0.00000000 0.00000000 0.00000000 0.00000000 0.03850888
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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 0.03814435
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67 0.00000000 0.00000000 0.00000000 0.00000000 -0.80687667
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|
68 -0.00031370 0.00844985 0.01708786 -0.09831724 0.00000000
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69 0.00000000 0.00000000 0.00000000 0.00000000 -0.35743040
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70 -0.00106298 0.01707090 0.03959953 -0.21465134 0.00000000
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6 7 8 9 10
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1 0.00000000 0.00592405 0.00000000 0.00000000 -0.34074498
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2 0.00000000 -0.12196131 0.00000000 0.00000000 0.07262524
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3 0.00000000 1.02959952 0.00000000 0.00000000 -0.05683608
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4 0.00000000 -0.38685129 0.00000000 0.00000000 -0.90597621
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5 0.41470440 0.00000000 -0.04782148 -0.66847403 0.00000000
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6 0.04425653 0.00000000 0.66847403 -0.04782148 0.00000000
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|
7 0.00000000 -0.44348998 0.00000000 0.00000000 -0.80150861
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|
8 -1.50385703 0.00000000 0.17448310 2.43901746 0.00000000
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|
9 -0.16048900 0.00000000 -2.43901746 0.17448310 0.00000000
|
|
10 0.00000000 1.61155959 0.00000000 0.00000000 2.95630727
|
|
11 0.76925688 0.00000000 -0.09892109 -1.38277153 0.00000000
|
|
12 0.08209375 0.00000000 1.38277153 -0.09892109 0.00000000
|
|
13 0.00000000 -0.84815785 0.00000000 0.00000000 -2.14543223
|
|
14 0.00000000 -0.00603157 0.00000000 0.00000000 -0.00719189
|
|
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
16 0.00120698 0.00000000 -0.00007797 -0.00108985 0.00000000
|
|
17 0.00000000 -0.00603157 0.00000000 0.00000000 -0.00719189
|
|
18 0.00012881 0.00000000 0.00108985 -0.00007797 0.00000000
|
|
19 0.00000000 -0.00934564 0.00000000 0.00000000 -0.00337300
|
|
20 0.00000000 -0.11439893 0.00000000 0.00000000 0.00355543
|
|
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
22 -0.00608742 0.00000000 0.00043775 0.00611917 0.00000000
|
|
23 0.00000000 -0.11439893 0.00000000 0.00000000 0.00355543
|
|
24 -0.00064964 0.00000000 -0.00611917 0.00043775 0.00000000
|
|
25 0.00000000 -0.06414842 0.00000000 0.00000000 -0.04491608
|
|
26 0.60793359 0.00000000 -0.06942385 -0.97044352 0.00000000
|
|
27 0.02901415 0.00000000 0.43399553 -0.03104729 0.00000000
|
|
28 0.00000000 -0.28486572 0.00000000 0.00000000 -0.51287056
|
|
29 0.27187617 0.00000000 -0.03104729 -0.43399553 0.00000000
|
|
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
31 0.26731199 0.00000000 -0.03132305 -0.43785025 0.00000000
|
|
32 0.06487761 0.00000000 0.97044352 -0.06942385 0.00000000
|
|
33 0.00000000 -0.28486572 0.00000000 0.00000000 -0.51287056
|
|
34 0.02852707 0.00000000 0.43785025 -0.03132305 0.00000000
|
|
35 0.00000000 -0.64037549 0.00000000 0.00000000 -1.15942232
|
|
36 0.00000000 -0.07073664 0.00000000 0.00000000 0.52794144
|
|
37 0.00000000 -0.06285191 0.00000000 0.00000000 0.02912826
|
|
38 0.00000000 0.70721196 0.00000000 0.00000000 -0.41739199
|
|
39 0.00000000 -0.30398551 0.00000000 0.00000000 0.96079807
|
|
40 0.55326069 0.00000000 0.03365179 0.47040256 0.00000000
|
|
41 0.05904302 0.00000000 -0.47040256 0.03365179 0.00000000
|
|
42 0.00000000 0.48494638 0.00000000 0.00000000 -0.69908291
|
|
43 -1.99227906 0.00000000 -0.12201526 -1.70559408 0.00000000
|
|
44 -0.21261255 0.00000000 1.70559408 -0.12201526 0.00000000
|
|
45 0.00000000 -1.74912118 0.00000000 0.00000000 2.56943752
|
|
46 1.11429219 0.00000000 0.07519891 1.05117033 0.00000000
|
|
47 0.11891532 0.00000000 -1.05117033 0.07519891 0.00000000
|
|
48 0.00000000 1.03310825 0.00000000 0.00000000 -1.99725698
|
|
49 0.00000000 -0.00475348 0.00000000 0.00000000 0.01113255
|
|
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
51 -0.00139816 0.00000000 -0.00009281 -0.00129729 0.00000000
|
|
52 0.00000000 -0.00475348 0.00000000 0.00000000 0.01113255
|
|
53 -0.00014921 0.00000000 0.00129729 -0.00009281 0.00000000
|
|
54 0.00000000 -0.00722148 0.00000000 0.00000000 0.00676062
|
|
55 0.00000000 -0.07982300 0.00000000 0.00000000 0.06079727
|
|
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
57 0.00659653 0.00000000 0.00063976 0.00894295 0.00000000
|
|
58 0.00000000 -0.07982300 0.00000000 0.00000000 0.06079727
|
|
59 0.00070397 0.00000000 -0.00894295 0.00063976 0.00000000
|
|
60 0.00000000 -0.03490047 0.00000000 0.00000000 0.11668150
|
|
61 0.80687667 0.00000000 0.04859244 0.67925095 0.00000000
|
|
62 0.03850888 0.00000000 -0.30377026 0.02173120 0.00000000
|
|
63 0.00000000 0.31017226 0.00000000 0.00000000 -0.44625651
|
|
64 0.36084622 0.00000000 0.02173120 0.30377026 0.00000000
|
|
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
66 0.35743040 0.00000000 0.02209362 0.30883636 0.00000000
|
|
67 0.08610847 0.00000000 -0.67925095 0.04859244 0.00000000
|
|
68 0.00000000 0.31017226 0.00000000 0.00000000 -0.44625651
|
|
69 0.03814435 0.00000000 -0.30883636 0.02209362 0.00000000
|
|
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16 17 18 19 20
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26 27 28 29 30
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53 -0.00166020 0.00000000 0.00000000 0.00000000 0.00000000
|
|
54 0.00000000 -0.59228060 -0.48691010 -3.57030018 3.47479723
|
|
55 0.00000000 0.22264417 0.17936939 -3.34573173 3.34503256
|
|
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
57 0.00370850 0.00000000 0.00000000 0.00000000 0.00000000
|
|
58 0.00000000 0.22264417 0.17936939 -3.34573173 3.34503256
|
|
59 0.00288630 0.00000000 0.00000000 0.00000000 0.00000000
|
|
60 0.00000000 0.65087987 0.82112620 -3.27179130 3.57979381
|
|
61 1.58647206 0.00000000 0.00000000 0.00000000 0.00000000
|
|
62 0.55219216 0.00000000 0.00000000 0.00000000 0.00000000
|
|
63 0.00000000 2.11707513 0.35711611 -0.04765345 0.35012419
|
|
64 0.70949187 0.00000000 0.00000000 0.00000000 0.00000000
|
|
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
66 0.66947785 0.00000000 0.00000000 0.00000000 0.00000000
|
|
67 1.23473920 0.00000000 0.00000000 0.00000000 0.00000000
|
|
68 0.00000000 2.11707513 0.35711611 -0.04765345 0.35012419
|
|
69 0.52104955 0.00000000 0.00000000 0.00000000 0.00000000
|
|
70 0.00000000 4.41928455 0.16483991 -0.22249768 0.51576460
|
|
|
|
-----------------------------------------
|
|
UHF spin-down orbital coefficients
|
|
-----------------------------------------
|
|
1 2 3 4 5
|
|
1 -0.98070286 0.25880991 0.09431712 -0.12086881 0.00000000
|
|
2 0.00768504 0.01214220 0.25119249 0.07879961 0.00000000
|
|
3 0.00794005 -0.06098954 -2.53864256 -0.72264557 0.00000000
|
|
4 0.00017136 0.43240303 2.14573059 1.16424874 0.00000000
|
|
5 0.00000000 0.00000000 0.00000000 0.00000000 -0.17903523
|
|
6 0.00000000 0.00000000 0.00000000 0.00000000 -0.52681103
|
|
7 -0.00073235 0.01061619 -0.02958933 0.15037442 0.00000000
|
|
8 0.00000000 0.00000000 0.00000000 0.00000000 0.64470174
|
|
9 0.00000000 0.00000000 0.00000000 0.00000000 1.89703442
|
|
10 0.00173063 -0.05192177 0.10124118 -0.54072702 0.00000000
|
|
11 0.00000000 0.00000000 0.00000000 0.00000000 -0.36058509
|
|
12 0.00000000 0.00000000 0.00000000 0.00000000 -1.06102137
|
|
13 -0.00633211 -0.01656143 -0.06490497 0.29161903 0.00000000
|
|
14 -0.00079415 0.00042615 0.02246219 0.00407715 0.00000000
|
|
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
16 0.00000000 0.00000000 0.00000000 0.00000000 -0.00045244
|
|
17 -0.00079415 0.00042615 0.02246219 0.00407715 0.00000000
|
|
18 0.00000000 0.00000000 0.00000000 0.00000000 -0.00133132
|
|
19 -0.00068249 0.00119341 0.02148472 0.00745809 0.00000000
|
|
20 -0.00043741 0.01008752 0.26353536 0.07386757 0.00000000
|
|
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
22 0.00000000 0.00000000 0.00000000 0.00000000 0.00213464
|
|
23 -0.00043741 0.01008752 0.26353536 0.07386757 0.00000000
|
|
24 0.00000000 0.00000000 0.00000000 0.00000000 0.00628117
|
|
25 -0.00198797 0.00142599 0.27820317 0.05006432 0.00000000
|
|
26 0.00000000 0.00000000 0.00000000 0.00000000 -0.26110539
|
|
27 0.00000000 0.00000000 0.00000000 0.00000000 -0.34359529
|
|
28 -0.00031370 0.00844985 -0.01708786 0.09831724 0.00000000
|
|
29 0.00000000 0.00000000 0.00000000 0.00000000 -0.11676988
|
|
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
31 0.00000000 0.00000000 0.00000000 0.00000000 -0.11566452
|
|
32 0.00000000 0.00000000 0.00000000 0.00000000 -0.76830242
|
|
33 -0.00031370 0.00844985 -0.01708786 0.09831724 0.00000000
|
|
34 0.00000000 0.00000000 0.00000000 0.00000000 -0.34034277
|
|
35 -0.00106298 0.01707090 -0.03959953 0.21465134 0.00000000
|
|
36 -0.14936534 -0.74125930 0.05781152 0.06972077 0.00000000
|
|
37 0.01235010 -0.02653661 0.06967217 -0.35956429 0.00000000
|
|
38 0.03656912 0.76765113 -0.66892450 2.85488805 0.00000000
|
|
39 0.02421387 -1.05472810 -0.07374802 -2.27206952 0.00000000
|
|
40 0.00000000 0.00000000 0.00000000 0.00000000 -0.13419839
|
|
41 0.00000000 0.00000000 0.00000000 0.00000000 -0.39487868
|
|
42 0.00143613 0.01637996 0.10415973 0.01671391 0.00000000
|
|
43 0.00000000 0.00000000 0.00000000 0.00000000 0.48664832
|
|
44 0.00000000 0.00000000 0.00000000 0.00000000 1.43196233
|
|
45 0.00082037 -0.06307445 -0.38059679 -0.06307578 0.00000000
|
|
46 0.00000000 0.00000000 0.00000000 0.00000000 -0.24893162
|
|
47 0.00000000 0.00000000 0.00000000 0.00000000 -0.73248111
|
|
48 0.01094041 0.02615039 0.17414543 0.03182173 0.00000000
|
|
49 -0.00050331 -0.00832196 0.00729213 -0.02253867 0.00000000
|
|
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
51 0.00000000 0.00000000 0.00000000 0.00000000 0.00039058
|
|
52 -0.00050331 -0.00832196 0.00729213 -0.02253867 0.00000000
|
|
53 0.00000000 0.00000000 0.00000000 0.00000000 0.00114928
|
|
54 -0.00058392 -0.00831227 0.00426766 -0.02299496 0.00000000
|
|
55 -0.00051012 -0.07719464 0.06944265 -0.30331782 0.00000000
|
|
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
57 0.00000000 0.00000000 0.00000000 0.00000000 -0.00196989
|
|
58 -0.00051012 -0.07719464 0.06944265 -0.30331782 0.00000000
|
|
59 0.00000000 0.00000000 0.00000000 0.00000000 -0.00579640
|
|
60 -0.00302286 -0.07757709 0.09604891 -0.30978847 0.00000000
|
|
61 0.00000000 0.00000000 0.00000000 0.00000000 -0.19672738
|
|
62 0.00000000 0.00000000 0.00000000 0.00000000 -0.25887862
|
|
63 0.00018738 0.01149529 0.06803645 0.01341165 0.00000000
|
|
64 0.00000000 0.00000000 0.00000000 0.00000000 -0.08797916
|
|
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
66 0.00000000 0.00000000 0.00000000 0.00000000 -0.08650219
|
|
67 0.00000000 0.00000000 0.00000000 0.00000000 -0.57887019
|
|
68 0.00018738 0.01149529 0.06803645 0.01341165 0.00000000
|
|
69 0.00000000 0.00000000 0.00000000 0.00000000 -0.25453264
|
|
70 0.00118917 0.02487401 0.14863319 0.02603071 0.00000000
|
|
6 7 8 9 10
|
|
1 0.00000000 -0.07073664 0.00000000 0.00000000 -0.52794144
|
|
2 0.00000000 -0.06285191 0.00000000 0.00000000 -0.02912826
|
|
3 0.00000000 0.70721196 0.00000000 0.00000000 0.41739199
|
|
4 0.00000000 -0.30398551 0.00000000 0.00000000 -0.96079807
|
|
5 -0.52681103 0.00000000 0.36509099 0.29852903 0.00000000
|
|
6 0.17903523 0.00000000 -0.29852903 0.36509099 0.00000000
|
|
7 0.00000000 -0.48494638 0.00000000 0.00000000 -0.69908291
|
|
8 1.89703442 0.00000000 -1.32375349 -1.08241193 0.00000000
|
|
9 -0.64470174 0.00000000 1.08241193 -1.32375349 0.00000000
|
|
10 0.00000000 1.74912118 0.00000000 0.00000000 2.56943752
|
|
11 -1.06102137 0.00000000 0.81583913 0.66709853 0.00000000
|
|
12 0.36058509 0.00000000 -0.66709853 0.81583913 0.00000000
|
|
13 0.00000000 -1.03310825 0.00000000 0.00000000 -1.99725698
|
|
14 0.00000000 -0.00475348 0.00000000 0.00000000 -0.01113255
|
|
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
16 -0.00133132 0.00000000 0.00100686 0.00082329 0.00000000
|
|
17 0.00000000 -0.00475348 0.00000000 0.00000000 -0.01113255
|
|
18 0.00045244 0.00000000 -0.00082329 0.00100686 0.00000000
|
|
19 0.00000000 -0.00722148 0.00000000 0.00000000 -0.00676062
|
|
20 0.00000000 -0.07982300 0.00000000 0.00000000 -0.06079727
|
|
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
22 0.00628117 0.00000000 -0.00694084 -0.00567541 0.00000000
|
|
23 0.00000000 -0.07982300 0.00000000 0.00000000 -0.06079727
|
|
24 -0.00213464 0.00000000 0.00567541 -0.00694084 0.00000000
|
|
25 0.00000000 -0.03490047 0.00000000 0.00000000 -0.11668150
|
|
26 -0.76830242 0.00000000 0.52718336 0.43106935 0.00000000
|
|
27 0.11676988 0.00000000 -0.19278008 0.23576357 0.00000000
|
|
28 0.00000000 -0.31017226 0.00000000 0.00000000 -0.44625651
|
|
29 -0.34359529 0.00000000 0.23576357 0.19278008 0.00000000
|
|
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
31 -0.34034277 0.00000000 0.23969549 0.19599515 0.00000000
|
|
32 0.26110539 0.00000000 -0.43106935 0.52718336 0.00000000
|
|
33 0.00000000 -0.31017226 0.00000000 0.00000000 -0.44625651
|
|
34 0.11566452 0.00000000 -0.19599515 0.23969549 0.00000000
|
|
35 0.00000000 -0.69867997 0.00000000 0.00000000 -1.01135172
|
|
36 0.00000000 0.00592405 0.00000000 0.00000000 0.34074498
|
|
37 0.00000000 -0.12196131 0.00000000 0.00000000 -0.07262524
|
|
38 0.00000000 1.02959952 0.00000000 0.00000000 0.05683608
|
|
39 0.00000000 -0.38685129 0.00000000 0.00000000 0.90597621
|
|
40 -0.39487868 0.00000000 -0.51881912 -0.42423005 0.00000000
|
|
41 0.13419839 0.00000000 0.42423005 -0.51881912 0.00000000
|
|
42 0.00000000 0.44348998 0.00000000 0.00000000 -0.80150861
|
|
43 1.43196233 0.00000000 1.89298140 1.54786044 0.00000000
|
|
44 -0.48664832 0.00000000 -1.54786044 1.89298140 0.00000000
|
|
45 0.00000000 -1.61155959 0.00000000 0.00000000 2.95630727
|
|
46 -0.73248111 0.00000000 -1.07320297 -0.87754080 0.00000000
|
|
47 0.24893162 0.00000000 0.87754080 -1.07320297 0.00000000
|
|
48 0.00000000 0.84815785 0.00000000 0.00000000 -2.14543223
|
|
49 0.00000000 -0.00603157 0.00000000 0.00000000 0.00719189
|
|
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
51 0.00114928 0.00000000 0.00084586 0.00069165 0.00000000
|
|
52 0.00000000 -0.00603157 0.00000000 0.00000000 0.00719189
|
|
53 -0.00039058 0.00000000 -0.00069165 0.00084586 0.00000000
|
|
54 0.00000000 -0.00934564 0.00000000 0.00000000 0.00337300
|
|
55 0.00000000 -0.11439893 0.00000000 0.00000000 -0.00355543
|
|
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
57 -0.00579640 0.00000000 -0.00474924 -0.00388338 0.00000000
|
|
58 0.00000000 -0.11439893 0.00000000 0.00000000 -0.00355543
|
|
59 0.00196989 0.00000000 0.00388338 -0.00474924 0.00000000
|
|
60 0.00000000 -0.06414842 0.00000000 0.00000000 0.04491608
|
|
61 -0.57887019 0.00000000 -0.75318507 -0.61586731 0.00000000
|
|
62 0.08797916 0.00000000 0.27542424 -0.33683460 0.00000000
|
|
63 0.00000000 0.28486572 0.00000000 0.00000000 -0.51287056
|
|
64 -0.25887862 0.00000000 -0.33683460 -0.27542424 0.00000000
|
|
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
66 -0.25453264 0.00000000 -0.33982634 -0.27787053 0.00000000
|
|
67 0.19672738 0.00000000 0.61586731 -0.75318507 0.00000000
|
|
68 0.00000000 0.28486572 0.00000000 0.00000000 -0.51287056
|
|
69 0.08650219 0.00000000 0.27787053 -0.33982634 0.00000000
|
|
70 0.00000000 0.64037549 0.00000000 0.00000000 -1.15942232
|
|
11 12 13 14 15
|
|
1 2.73402882 -0.63885290 -0.09540561 0.00000000 0.00000000
|
|
2 1.39720293 -0.52562562 0.02167128 0.00000000 0.00000000
|
|
3 -6.84471820 2.33439565 -0.07930402 0.00000000 0.00000000
|
|
4 0.63477710 -0.38408786 0.02973718 0.00000000 0.00000000
|
|
5 0.00000000 0.00000000 0.00000000 0.05078997 -1.81980575
|
|
6 0.00000000 0.00000000 0.00000000 -1.81980575 -0.05078997
|
|
7 -0.17861706 0.11178974 -1.40188580 0.00000000 0.00000000
|
|
8 0.00000000 0.00000000 0.00000000 -0.19224423 6.88811447
|
|
9 0.00000000 0.00000000 0.00000000 6.88811447 0.19224423
|
|
10 0.67064756 -0.44211691 5.33896332 0.00000000 0.00000000
|
|
11 0.00000000 0.00000000 0.00000000 0.03679466 -1.31835334
|
|
12 0.00000000 0.00000000 0.00000000 -1.31835334 -0.03679466
|
|
13 -0.46086378 0.65051466 -1.12789864 0.00000000 0.00000000
|
|
14 0.05675311 -0.00825334 0.01611254 0.00000000 0.00000000
|
|
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
16 0.00000000 0.00000000 0.00000000 0.00136914 -0.04905646
|
|
17 0.05675311 -0.00825334 0.01611254 0.00000000 0.00000000
|
|
18 0.00000000 0.00000000 0.00000000 -0.04905646 -0.00136914
|
|
19 0.05261507 -0.02230314 -0.02185153 0.00000000 0.00000000
|
|
20 0.96118433 -0.32547452 -0.06477846 0.00000000 0.00000000
|
|
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
22 0.00000000 0.00000000 0.00000000 -0.00955858 0.34248427
|
|
23 0.96118433 -0.32547452 -0.06477846 0.00000000 0.00000000
|
|
24 0.00000000 0.00000000 0.00000000 0.34248427 0.00955858
|
|
25 1.01524474 -0.19822361 0.37319016 0.00000000 0.00000000
|
|
26 0.00000000 0.00000000 0.00000000 0.07528097 -2.69731849
|
|
27 0.00000000 0.00000000 0.00000000 -1.20627750 -0.03366667
|
|
28 -0.11050960 0.06334760 -0.91374098 0.00000000 0.00000000
|
|
29 0.00000000 0.00000000 0.00000000 0.03366667 -1.20627750
|
|
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
31 0.00000000 0.00000000 0.00000000 0.03315277 -1.18786446
|
|
32 0.00000000 0.00000000 0.00000000 -2.69731849 -0.07528097
|
|
33 -0.11050960 0.06334760 -0.91374098 0.00000000 0.00000000
|
|
34 0.00000000 0.00000000 0.00000000 -1.18786446 -0.03315277
|
|
35 -0.25118823 0.17521644 -2.04679709 0.00000000 0.00000000
|
|
36 0.81271914 2.80786210 -0.11565283 0.00000000 0.00000000
|
|
37 0.19340231 1.46094094 -0.00106585 0.00000000 0.00000000
|
|
38 -1.17604017 -7.08398290 -0.01284146 0.00000000 0.00000000
|
|
39 -0.02910738 0.67636039 0.09780825 0.00000000 0.00000000
|
|
40 0.00000000 0.00000000 0.00000000 0.02855806 -1.02323600
|
|
41 0.00000000 0.00000000 0.00000000 -1.02323600 -0.02855806
|
|
42 -0.08938631 0.19907216 1.26014026 0.00000000 0.00000000
|
|
43 0.00000000 0.00000000 0.00000000 -0.10703976 3.83523676
|
|
44 0.00000000 0.00000000 0.00000000 3.83523676 0.10703976
|
|
45 0.34989853 -0.76133671 -4.77204089 0.00000000 0.00000000
|
|
46 0.00000000 0.00000000 0.00000000 0.01821720 -0.65272248
|
|
47 0.00000000 0.00000000 0.00000000 -0.65272248 -0.01821720
|
|
48 -0.53804842 0.64120515 0.92358797 0.00000000 0.00000000
|
|
49 0.02076802 0.05673393 0.01641977 0.00000000 0.00000000
|
|
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
51 0.00000000 0.00000000 0.00000000 -0.00125947 0.04512689
|
|
52 0.02076802 0.05673393 0.01641977 0.00000000 0.00000000
|
|
53 0.00000000 0.00000000 0.00000000 0.04512689 0.00125947
|
|
54 0.00636576 0.05918696 -0.02238454 0.00000000 0.00000000
|
|
55 0.17917039 1.03163505 -0.07571692 0.00000000 0.00000000
|
|
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
57 0.00000000 0.00000000 0.00000000 0.00865764 -0.31020355
|
|
58 0.17917039 1.03163505 -0.07571692 0.00000000 0.00000000
|
|
59 0.00000000 0.00000000 0.00000000 -0.31020355 -0.00865764
|
|
60 0.31546921 1.02401799 0.36325260 0.00000000 0.00000000
|
|
61 0.00000000 0.00000000 0.00000000 0.04257324 -1.52539993
|
|
62 0.00000000 0.00000000 0.00000000 -0.68217959 -0.01903933
|
|
63 -0.05216228 0.12049485 0.82139287 0.00000000 0.00000000
|
|
64 0.00000000 0.00000000 0.00000000 0.01903933 -0.68217959
|
|
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
66 0.00000000 0.00000000 0.00000000 0.01831700 -0.65629849
|
|
67 0.00000000 0.00000000 0.00000000 -1.52539993 -0.04257324
|
|
68 -0.05216228 0.12049485 0.82139287 0.00000000 0.00000000
|
|
69 0.00000000 0.00000000 0.00000000 -0.65629849 -0.01831700
|
|
70 -0.14400634 0.28786269 1.83694952 0.00000000 0.00000000
|
|
16 17 18 19 20
|
|
1 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
2 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
3 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
4 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
5 0.30227775 -1.06739293 -0.72727069 -0.30372224 0.00000000
|
|
6 -1.06739293 -0.30227775 0.30372224 -0.72727069 0.00000000
|
|
7 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
8 -1.15579405 4.08130076 2.78177950 1.16172465 0.00000000
|
|
9 4.08130076 1.15579405 -1.16172465 2.78177950 0.00000000
|
|
10 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
11 0.21427030 -0.75662401 -0.67553506 -0.28211644 0.00000000
|
|
12 -0.75662401 -0.21427030 0.28211644 -0.67553506 0.00000000
|
|
13 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
14 0.00000000 0.00000000 0.00000000 0.00000000 0.10327092
|
|
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00026821
|
|
16 -0.02287932 0.08079068 -0.03081596 -0.01286934 0.00000000
|
|
17 0.00000000 0.00000000 0.00000000 0.00000000 -0.10327092
|
|
18 0.08079068 0.02287932 0.01286934 -0.03081596 0.00000000
|
|
19 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
20 0.00000000 0.00000000 0.00000000 0.00000000 -0.74215749
|
|
21 0.00000000 0.00000000 0.00000000 0.00000000 -0.00192749
|
|
22 0.16455763 -0.58108033 0.21660297 0.09045757 0.00000000
|
|
23 0.00000000 0.00000000 0.00000000 0.00000000 0.74215749
|
|
24 -0.58108033 -0.16455763 -0.09045757 0.21660297 0.00000000
|
|
25 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
26 0.44440121 -1.56925447 -1.06237759 -0.44366933 0.00000000
|
|
27 -0.70179193 -0.19874226 0.19841495 -0.47510970 0.00000000
|
|
28 0.00000000 0.00000000 0.00000000 0.00000000 -0.00458341
|
|
29 0.19874226 -0.70179193 -0.47510970 -0.19841495 0.00000000
|
|
30 0.00000000 0.00000000 0.00000000 0.00000000 -0.00001190
|
|
31 0.20333444 -0.71800768 -0.48830129 -0.20392402 0.00000000
|
|
32 -1.56925447 -0.44440121 0.44366933 -1.06237759 0.00000000
|
|
33 0.00000000 0.00000000 0.00000000 0.00000000 0.00458341
|
|
34 -0.71800768 -0.20333444 0.20392402 -0.48830129 0.00000000
|
|
35 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
36 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
37 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
38 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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35 0.00000000 -0.68429645 0.00000000 0.00000000 -0.03082330
|
|
36 0.00000000 0.25056939 0.00000000 0.00000000 3.61697277
|
|
37 0.00000000 -0.12769876 0.00000000 0.00000000 -0.46881408
|
|
38 0.00000000 -0.20676991 0.00000000 0.00000000 -3.48495700
|
|
39 0.00000000 -0.09136075 0.00000000 0.00000000 -0.91119986
|
|
40 0.00000000 0.00000000 0.06677834 -0.00627218 0.00000000
|
|
41 0.00000000 0.00000000 -0.00627218 -0.06677834 0.00000000
|
|
42 0.00000000 0.32452795 0.00000000 0.00000000 -0.32436964
|
|
43 0.00000000 0.00000000 -0.26981315 0.02534230 0.00000000
|
|
44 0.00000000 0.00000000 0.02534230 0.26981315 0.00000000
|
|
45 0.00000000 -1.47324586 0.00000000 0.00000000 0.61981698
|
|
46 0.00000000 0.00000000 0.15410564 -0.01447443 0.00000000
|
|
47 0.00000000 0.00000000 -0.01447443 -0.15410564 0.00000000
|
|
48 0.00000000 0.17885202 0.00000000 0.00000000 0.74933751
|
|
49 -0.89784623 -0.39394001 0.00000000 0.00000000 -0.56582551
|
|
50 -0.03783751 0.00000000 0.00000000 0.00000000 0.00000000
|
|
51 0.00000000 0.00000000 0.92983421 -0.08733501 0.00000000
|
|
52 0.89784623 -0.39394001 0.00000000 0.00000000 -0.56582551
|
|
53 0.00000000 0.00000000 -0.08733501 -0.92983421 0.00000000
|
|
54 0.00000000 0.88953210 0.00000000 0.00000000 0.79401116
|
|
55 0.44503741 0.28270410 0.00000000 0.00000000 0.76930866
|
|
56 0.01875500 0.00000000 0.00000000 0.00000000 0.00000000
|
|
57 0.00000000 0.00000000 -0.56831985 0.05337964 0.00000000
|
|
58 -0.44503741 0.28270410 0.00000000 0.00000000 0.76930866
|
|
59 0.00000000 0.00000000 0.05337964 0.56831985 0.00000000
|
|
60 0.00000000 -0.33689001 0.00000000 0.00000000 -0.64778552
|
|
61 0.00000000 0.00000000 0.01827118 -0.00171613 0.00000000
|
|
62 0.00000000 0.00000000 -0.00076748 -0.00817112 0.00000000
|
|
63 -0.01560966 0.30992765 0.00000000 0.00000000 -0.32656316
|
|
64 0.00000000 0.00000000 0.00817112 -0.00076748 0.00000000
|
|
65 -0.00065783 0.00000000 0.00000000 0.00000000 0.00000000
|
|
66 0.00000000 0.00000000 0.18608629 -0.01747822 0.00000000
|
|
67 0.00000000 0.00000000 -0.00171613 -0.01827118 0.00000000
|
|
68 0.01560966 0.30992765 0.00000000 0.00000000 -0.32656316
|
|
69 0.00000000 0.00000000 -0.01747822 -0.18608629 0.00000000
|
|
70 0.00000000 0.68691220 0.00000000 0.00000000 0.00064198
|
|
61 62 63 64 65
|
|
1 -11.11819235 0.00000000 0.00000000 2.89257670 0.00000000
|
|
2 2.47436736 0.00000000 0.00000000 -0.63141288 0.00000000
|
|
3 7.31704286 0.00000000 0.00000000 -1.97337857 0.00000000
|
|
4 2.94300337 0.00000000 0.00000000 -0.54774870 0.00000000
|
|
5 0.00000000 0.07564449 1.28310654 0.00000000 -0.48544462
|
|
6 0.00000000 -1.28310654 0.07564449 0.00000000 0.35287430
|
|
7 -0.32399698 0.00000000 0.00000000 1.18078268 0.00000000
|
|
8 0.00000000 -0.49938332 -8.47070320 0.00000000 2.92909738
|
|
9 0.00000000 8.47070320 -0.49938332 0.00000000 -2.12918864
|
|
10 2.10333788 0.00000000 0.00000000 -6.83499904 0.00000000
|
|
11 0.00000000 0.03679091 0.62405945 0.00000000 -0.26058460
|
|
12 0.00000000 -0.62405945 0.03679091 0.00000000 0.18942142
|
|
13 -0.21988948 0.00000000 0.00000000 0.65871616 0.00000000
|
|
14 0.45655658 0.00000000 0.00000000 -0.08312507 0.00000000
|
|
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
16 0.00000000 -0.00011901 -0.00201876 0.00000000 -0.00218644
|
|
17 0.45655658 0.00000000 0.00000000 -0.08312507 0.00000000
|
|
18 0.00000000 0.00201876 -0.00011901 0.00000000 0.00158934
|
|
19 0.46256287 0.00000000 0.00000000 -0.16227409 0.00000000
|
|
20 -0.72750563 0.00000000 0.00000000 0.18902345 0.00000000
|
|
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
22 0.00000000 0.00024200 0.00410492 0.00000000 0.00380118
|
|
23 -0.72750563 0.00000000 0.00000000 0.18902345 0.00000000
|
|
24 0.00000000 -0.00410492 0.00024200 0.00000000 -0.00276311
|
|
25 -0.74442696 0.00000000 0.00000000 0.17200976 0.00000000
|
|
26 0.00000000 0.27959019 4.74250031 0.00000000 -1.62611695
|
|
27 0.00000000 -2.12091061 0.12503654 0.00000000 0.52862428
|
|
28 -0.54202477 0.00000000 0.00000000 1.67169518 0.00000000
|
|
29 0.00000000 0.12503654 2.12091061 0.00000000 -0.72722161
|
|
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
31 0.00000000 0.12587334 2.13510478 0.00000000 -0.68620766
|
|
32 0.00000000 -4.74250031 0.27959019 0.00000000 1.18203982
|
|
33 -0.54202477 0.00000000 0.00000000 1.67169518 0.00000000
|
|
34 0.00000000 -2.13510478 0.12587334 0.00000000 0.49881085
|
|
35 -1.15352174 0.00000000 0.00000000 3.65833266 0.00000000
|
|
36 -8.93794731 0.00000000 0.00000000 -6.26225408 0.00000000
|
|
37 1.98177094 0.00000000 0.00000000 1.36301604 0.00000000
|
|
38 5.92109476 0.00000000 0.00000000 4.17955100 0.00000000
|
|
39 2.42828850 0.00000000 0.00000000 1.45359328 0.00000000
|
|
40 0.00000000 0.02382106 0.40406060 0.00000000 1.08542138
|
|
41 0.00000000 -0.40406060 0.02382106 0.00000000 -0.78900309
|
|
42 0.11879752 0.00000000 0.00000000 1.11876149 0.00000000
|
|
43 0.00000000 -0.17367373 -2.94591063 0.00000000 -7.02714456
|
|
44 0.00000000 2.94591063 -0.17367373 0.00000000 5.10809797
|
|
45 -0.65087928 0.00000000 0.00000000 -6.47734543 0.00000000
|
|
46 0.00000000 0.01032934 0.17520957 0.00000000 0.54701145
|
|
47 0.00000000 -0.17520957 0.01032934 0.00000000 -0.39762781
|
|
48 0.00642097 0.00000000 0.00000000 0.63382904 0.00000000
|
|
49 0.40550705 0.00000000 0.00000000 0.22782419 0.00000000
|
|
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
51 0.00000000 0.00020645 0.00350182 0.00000000 -0.00011495
|
|
52 0.40550705 0.00000000 0.00000000 0.22782419 0.00000000
|
|
53 0.00000000 -0.00350182 0.00020645 0.00000000 0.00008355
|
|
54 0.26560539 0.00000000 0.00000000 0.30776437 0.00000000
|
|
55 -0.62650869 0.00000000 0.00000000 -0.40904321 0.00000000
|
|
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
57 0.00000000 -0.00037545 -0.00636859 0.00000000 -0.00000671
|
|
58 -0.62650869 0.00000000 0.00000000 -0.40904321 0.00000000
|
|
59 0.00000000 0.00636859 -0.00037545 0.00000000 0.00000488
|
|
60 -0.49517794 0.00000000 0.00000000 -0.37633660 0.00000000
|
|
61 0.00000000 0.09803994 1.66298559 0.00000000 3.92730116
|
|
62 0.00000000 -0.74370977 0.04384480 0.00000000 -1.27670199
|
|
63 0.20584440 0.00000000 0.00000000 1.59555671 0.00000000
|
|
64 0.00000000 0.04384480 0.74370977 0.00000000 1.75634247
|
|
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
66 0.00000000 0.04667712 0.79175258 0.00000000 1.73731716
|
|
67 0.00000000 -1.66298559 0.09803994 0.00000000 -2.85479243
|
|
68 0.20584440 0.00000000 0.00000000 1.59555671 0.00000000
|
|
69 0.00000000 -0.79175258 0.04667712 0.00000000 -1.26287231
|
|
70 0.31411786 0.00000000 0.00000000 3.44508797 0.00000000
|
|
66 67 68 69 70
|
|
1 0.00000000 -5.42248072 -4.99972911 -55.35055316 -54.93879634
|
|
2 0.00000000 1.07179510 1.14400694 26.82221080 26.48865325
|
|
3 0.00000000 3.38418451 3.18022383 32.47693190 32.75804130
|
|
4 0.00000000 1.47406097 1.35698645 15.66202418 15.25771778
|
|
5 0.35287430 0.00000000 0.00000000 0.00000000 0.00000000
|
|
6 0.48544462 0.00000000 0.00000000 0.00000000 0.00000000
|
|
7 0.00000000 1.54426898 0.48801825 0.05635713 0.41092175
|
|
8 -2.12918864 0.00000000 0.00000000 0.00000000 0.00000000
|
|
9 -2.92909738 0.00000000 0.00000000 0.00000000 0.00000000
|
|
10 0.00000000 -8.39103683 -1.12536379 -0.30825112 -1.38491670
|
|
11 0.18942142 0.00000000 0.00000000 0.00000000 0.00000000
|
|
12 0.26058460 0.00000000 0.00000000 0.00000000 0.00000000
|
|
13 0.00000000 0.52850166 -0.06238581 -0.01127567 0.18627960
|
|
14 0.00000000 0.19480145 0.14141399 -3.58777957 -3.53064279
|
|
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
16 0.00158934 0.00000000 0.00000000 0.00000000 0.00000000
|
|
17 0.00000000 0.19480145 0.14141399 -3.58777957 -3.53064279
|
|
18 0.00218644 0.00000000 0.00000000 0.00000000 0.00000000
|
|
19 0.00000000 0.59228059 0.48691010 -3.57030018 -3.47479723
|
|
20 0.00000000 -0.22264417 -0.17936939 -3.34573173 -3.34503256
|
|
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
22 -0.00276311 0.00000000 0.00000000 0.00000000 0.00000000
|
|
23 0.00000000 -0.22264417 -0.17936939 -3.34573173 -3.34503256
|
|
24 -0.00380118 0.00000000 0.00000000 0.00000000 0.00000000
|
|
25 0.00000000 -0.65087987 -0.82112620 -3.27179130 -3.57979381
|
|
26 1.18203982 0.00000000 0.00000000 0.00000000 0.00000000
|
|
27 0.72722161 0.00000000 0.00000000 0.00000000 0.00000000
|
|
28 0.00000000 2.11707513 0.35711611 0.04765345 0.35012419
|
|
29 0.52862428 0.00000000 0.00000000 0.00000000 0.00000000
|
|
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
31 0.49881085 0.00000000 0.00000000 0.00000000 0.00000000
|
|
32 1.62611695 0.00000000 0.00000000 0.00000000 0.00000000
|
|
33 0.00000000 2.11707513 0.35711611 0.04765345 0.35012419
|
|
34 0.68620766 0.00000000 0.00000000 0.00000000 0.00000000
|
|
35 0.00000000 4.41928455 0.16483991 0.22249768 0.51576460
|
|
36 0.00000000 3.60024551 7.60198439 -54.07487876 56.19826079
|
|
37 0.00000000 -0.87984825 -1.57577169 26.20653525 -27.09833550
|
|
38 0.00000000 -2.33493865 -4.78299556 31.71577167 -33.49626533
|
|
39 0.00000000 -0.95311107 -2.07776831 15.30779001 -15.61427738
|
|
40 -0.78900309 0.00000000 0.00000000 0.00000000 0.00000000
|
|
41 -1.08542138 0.00000000 0.00000000 0.00000000 0.00000000
|
|
42 0.00000000 -0.24933175 1.64879249 -0.04676476 0.41196273
|
|
43 5.10809797 0.00000000 0.00000000 0.00000000 0.00000000
|
|
44 7.02714456 0.00000000 0.00000000 0.00000000 0.00000000
|
|
45 0.00000000 2.85021377 -8.42674284 0.27595636 -1.39103538
|
|
46 -0.39762781 0.00000000 0.00000000 0.00000000 0.00000000
|
|
47 -0.54701145 0.00000000 0.00000000 0.00000000 0.00000000
|
|
48 0.00000000 -0.32966503 0.49282418 0.01559950 0.18590604
|
|
49 0.00000000 -0.09481816 -0.26631637 -3.50561759 3.61206212
|
|
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
51 0.00008355 0.00000000 0.00000000 0.00000000 0.00000000
|
|
52 0.00000000 -0.09481816 -0.26631637 -3.50561759 3.61206212
|
|
53 0.00011495 0.00000000 0.00000000 0.00000000 0.00000000
|
|
54 0.00000000 -0.27741390 -0.75494410 -3.48941203 3.55582314
|
|
55 0.00000000 0.14495476 0.31773797 -3.26775071 3.42082791
|
|
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
57 0.00000488 0.00000000 0.00000000 0.00000000 0.00000000
|
|
58 0.00000000 0.14495476 0.31773797 -3.26775071 3.42082791
|
|
59 0.00000671 0.00000000 0.00000000 0.00000000 0.00000000
|
|
60 0.00000000 0.58129056 0.95055495 -3.18842185 3.65385045
|
|
61 -2.85479243 0.00000000 0.00000000 0.00000000 0.00000000
|
|
62 -1.75634247 0.00000000 0.00000000 0.00000000 0.00000000
|
|
63 0.00000000 -0.64718786 2.14983317 -0.03950346 0.35101889
|
|
64 -1.27670199 0.00000000 0.00000000 0.00000000 0.00000000
|
|
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
66 -1.26287231 0.00000000 0.00000000 0.00000000 0.00000000
|
|
67 -3.92730116 0.00000000 0.00000000 0.00000000 0.00000000
|
|
68 0.00000000 -0.64718786 2.14983317 -0.03950346 0.35101889
|
|
69 -1.73731716 0.00000000 0.00000000 0.00000000 0.00000000
|
|
70 0.00000000 -1.90798944 4.28077899 -0.21043047 0.52041358
|
|
|
|
---------------------------------------
|
|
UHF spin-up orbital energies
|
|
---------------------------------------
|
|
1
|
|
1 -0.49706865
|
|
2 0.06274605
|
|
3 0.24594724
|
|
4 0.34776458
|
|
5 0.43530100
|
|
6 0.43530100
|
|
7 0.55123491
|
|
8 0.62608657
|
|
9 0.62608657
|
|
10 0.89345709
|
|
11 1.15452759
|
|
12 1.24339034
|
|
13 1.62830212
|
|
14 1.80593900
|
|
15 1.80593900
|
|
16 1.89327106
|
|
17 1.89327106
|
|
18 1.92742338
|
|
19 1.92742338
|
|
20 2.02025505
|
|
21 2.02025505
|
|
22 2.14448126
|
|
23 2.16106247
|
|
24 2.16106247
|
|
25 2.33343152
|
|
26 2.51580756
|
|
27 2.51580756
|
|
28 3.04005725
|
|
29 3.10929722
|
|
30 3.31122020
|
|
31 4.39349940
|
|
32 4.39349940
|
|
33 4.53414224
|
|
34 4.53414224
|
|
35 4.58391385
|
|
36 4.73616911
|
|
37 5.87326589
|
|
38 5.87326589
|
|
39 5.93845114
|
|
40 6.00544260
|
|
41 6.00544260
|
|
42 6.05322609
|
|
43 6.05322609
|
|
44 6.08398414
|
|
45 6.08398414
|
|
46 6.13402929
|
|
47 6.13402929
|
|
48 6.39181806
|
|
49 6.39181806
|
|
50 7.02678769
|
|
51 8.07227013
|
|
52 8.07227013
|
|
53 8.09580170
|
|
54 8.09580170
|
|
55 8.19006109
|
|
56 8.19006109
|
|
57 8.39958222
|
|
58 8.46719499
|
|
59 8.46719499
|
|
60 9.18246785
|
|
61 9.63752974
|
|
62 9.70480486
|
|
63 9.70480486
|
|
64 9.74008775
|
|
65 9.75755744
|
|
66 9.75755744
|
|
67 9.97266102
|
|
68 9.99942271
|
|
69 22.71908988
|
|
70 23.18799370
|
|
|
|
---------------------------------------
|
|
UHF spin-down orbital energies
|
|
---------------------------------------
|
|
1
|
|
1 -0.49706865
|
|
2 0.06274605
|
|
3 0.24594724
|
|
4 0.34776458
|
|
5 0.43530100
|
|
6 0.43530100
|
|
7 0.55123491
|
|
8 0.62608657
|
|
9 0.62608657
|
|
10 0.89345709
|
|
11 1.15452759
|
|
12 1.24339034
|
|
13 1.62830212
|
|
14 1.80593900
|
|
15 1.80593900
|
|
16 1.89327106
|
|
17 1.89327106
|
|
18 1.92742338
|
|
19 1.92742338
|
|
20 2.02025505
|
|
21 2.02025505
|
|
22 2.14448126
|
|
23 2.16106247
|
|
24 2.16106247
|
|
25 2.33343152
|
|
26 2.51580756
|
|
27 2.51580756
|
|
28 3.04005725
|
|
29 3.10929722
|
|
30 3.31122020
|
|
31 4.39349940
|
|
32 4.39349940
|
|
33 4.53414224
|
|
34 4.53414224
|
|
35 4.58391385
|
|
36 4.73616911
|
|
37 5.87326589
|
|
38 5.87326589
|
|
39 5.93845114
|
|
40 6.00544260
|
|
41 6.00544260
|
|
42 6.05322609
|
|
43 6.05322609
|
|
44 6.08398414
|
|
45 6.08398414
|
|
46 6.13402929
|
|
47 6.13402929
|
|
48 6.39181806
|
|
49 6.39181806
|
|
50 7.02678769
|
|
51 8.07227013
|
|
52 8.07227013
|
|
53 8.09580170
|
|
54 8.09580170
|
|
55 8.19006109
|
|
56 8.19006109
|
|
57 8.39958222
|
|
58 8.46719499
|
|
59 8.46719499
|
|
60 9.18246785
|
|
61 9.63752974
|
|
62 9.70480486
|
|
63 9.70480486
|
|
64 9.74008775
|
|
65 9.75755744
|
|
66 9.75755744
|
|
67 9.97266102
|
|
68 9.99942271
|
|
69 22.71908988
|
|
70 23.18799370
|
|
|
|
Total CPU time for UHF = 2.524 seconds
|
|
|
|
|
|
AO to MO transformation... Please be patient
|
|
|
|
Total CPU time for AO to MO transformation = 14.552 seconds
|
|
|
|
|
|
************************************************
|
|
| Configuration Interaction Singles |
|
|
************************************************
|
|
|
|
|
|
-------------------------------------------------------------
|
|
UCIS calculation: spin-conserved manifold
|
|
-------------------------------------------------------------
|
|
| State | Excitation energy (au) | Excitation energy (eV) |
|
|
-------------------------------------------------------------
|
|
| 1 | 0.277409 | 7.548681 |
|
|
| 2 | 0.326510 | 8.884790 |
|
|
| 3 | 0.452196 | 12.304871 |
|
|
| 4 | 0.480321 | 13.070187 |
|
|
| 5 | 0.551645 | 15.011027 |
|
|
| 6 | 0.551645 | 15.011027 |
|
|
| 7 | 0.607566 | 16.532725 |
|
|
| 8 | 0.609537 | 16.586346 |
|
|
| 9 | 0.609537 | 16.586346 |
|
|
| 10 | 0.619243 | 16.850465 |
|
|
| 11 | 0.698187 | 18.998626 |
|
|
| 12 | 0.737380 | 20.065137 |
|
|
| 13 | 0.826528 | 22.490981 |
|
|
| 14 | 0.826528 | 22.490981 |
|
|
| 15 | 0.844583 | 22.982273 |
|
|
| 16 | 0.844583 | 22.982273 |
|
|
| 17 | 1.080167 | 29.392853 |
|
|
| 18 | 1.097235 | 29.857278 |
|
|
| 19 | 1.254858 | 34.146429 |
|
|
| 20 | 1.267072 | 34.478785 |
|
|
-------------------------------------------------------------
|
|
|
|
---------------------------------------------------------------
|
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Transition dipole moment (au)
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# X Y Z dip. str. osc. str.
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---------------------------------------------------------------
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1 -0.000000 0.000000 0.000000 0.000000 0.000000
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2 -0.000000 -0.000000 -1.342987 1.803613 0.392599
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3 0.000000 0.000000 0.323140 0.104419 0.031479
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4 -0.000000 -0.000000 -0.000000 0.000000 0.000000
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5 -0.000000 -0.000000 0.000000 0.000000 0.000000
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6 0.000000 -0.000000 -0.000000 0.000000 0.000000
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7 0.000000 -0.000000 0.000000 0.000000 0.000000
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8 0.162912 1.335143 0.000000 1.809147 0.735161
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9 1.335143 -0.162912 0.000000 1.809147 0.735161
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10 -0.000000 -0.000000 0.268825 0.072267 0.029834
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11 -0.000000 0.000000 -0.622450 0.387444 0.180339
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12 -0.000000 0.000000 0.000000 0.000000 0.000000
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13 -0.062866 0.113037 -0.000000 0.016729 0.009218
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14 -0.113037 -0.062866 0.000000 0.016729 0.009218
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15 -0.000000 0.000000 0.000000 0.000000 0.000000
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16 -0.000000 -0.000000 0.000000 0.000000 0.000000
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17 0.000000 0.000000 -0.000000 0.000000 0.000000
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18 0.000000 0.000000 -0.156286 0.024425 0.017867
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19 0.000000 -0.000000 0.064336 0.004139 0.003463
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20 0.000000 0.000000 0.000000 0.000000 0.000000
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---------------------------------------------------------------
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-------------------------------------------------------------
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Excitation n. 1: 7.548681 eV f = 0.0000 <S**2> = 0.4407
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1A -> 2A = -0.684279
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1A -> 4A = -0.160101
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1B -> 2B = -0.684279
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1B -> 4B = 0.160101
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-------------------------------------------------------------
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Excitation n. 2: 8.884790 eV f = 0.3926 <S**2> = 0.1273
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1A -> 2A = 0.685244
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1A -> 3A = -0.116608
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1B -> 2B = -0.685244
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1B -> 3B = -0.116608
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-------------------------------------------------------------
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Excitation n. 3: 12.304871 eV f = 0.0315 <S**2> = 1.2597
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1A -> 2A = 0.129382
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1A -> 3A = 0.689139
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1B -> 2B = -0.129382
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1B -> 3B = 0.689139
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-------------------------------------------------------------
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Excitation n. 4: 13.070187 eV f = 0.0000 <S**2> = 0.9483
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-------------------------------------------------------------
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1A -> 3A = -0.693751
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1B -> 3B = 0.693751
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-------------------------------------------------------------
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Excitation n. 5: 15.011027 eV f = 0.0000 <S**2> = 1.3478
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-------------------------------------------------------------
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1A -> 5A = 0.643422
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1A -> 6A = -0.259933
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1A -> 8A = 0.122393
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1B -> 5B = 0.693076
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1B -> 9B = -0.119566
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-------------------------------------------------------------
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Excitation n. 6: 15.011027 eV f = 0.0000 <S**2> = 1.3478
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-------------------------------------------------------------
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1A -> 5A = 0.259933
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1A -> 6A = 0.643422
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1A -> 9A = 0.122393
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1B -> 6B = -0.693076
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1B -> 8B = 0.119566
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-------------------------------------------------------------
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Excitation n. 7: 16.532725 eV f = 0.0000 <S**2> = 1.0211
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-------------------------------------------------------------
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1A -> 2A = 0.156121
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1A -> 3A = 0.113645
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1A -> 4A = -0.676992
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1B -> 2B = 0.156121
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1B -> 3B = -0.113645
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1B -> 4B = 0.676992
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|
|
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-------------------------------------------------------------
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Excitation n. 8: 16.586346 eV f = 0.7352 <S**2> = 0.6950
|
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-------------------------------------------------------------
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1A -> 5A = -0.666115
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1A -> 6A = 0.154375
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1A -> 8A = -0.174858
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1B -> 5B = 0.669287
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1B -> 6B = -0.139985
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1B -> 9B = -0.150566
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-------------------------------------------------------------
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Excitation n. 9: 16.586346 eV f = 0.7352 <S**2> = 0.6950
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-------------------------------------------------------------
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1A -> 5A = 0.154375
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1A -> 6A = 0.666115
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1A -> 9A = 0.174858
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1B -> 5B = 0.139985
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1B -> 6B = 0.669287
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1B -> 8B = -0.150566
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-------------------------------------------------------------
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Excitation n. 10: 16.850465 eV f = 0.0298 <S**2> = 0.7308
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-------------------------------------------------------------
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1A -> 2A = 0.106844
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1A -> 4A = -0.680860
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1A -> 7A = 0.142194
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1B -> 2B = -0.106844
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1B -> 4B = -0.680860
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1B -> 7B = 0.142194
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-------------------------------------------------------------
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Excitation n. 11: 18.998626 eV f = 0.1803 <S**2> = 1.3004
|
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-------------------------------------------------------------
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1A -> 4A = -0.154597
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1A -> 7A = -0.673764
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1A -> 10A = 0.110635
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1B -> 4B = -0.154597
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1B -> 7B = -0.673764
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1B -> 10B = -0.110635
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-------------------------------------------------------------
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Excitation n. 12: 20.065137 eV f = 0.0000 <S**2> = 0.5915
|
|
-------------------------------------------------------------
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1A -> 7A = -0.691976
|
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1A -> 10A = 0.122129
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1B -> 7B = 0.691976
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1B -> 10B = 0.122129
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-------------------------------------------------------------
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Excitation n. 13: 22.490981 eV f = 0.0092 <S**2> = 1.3028
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-------------------------------------------------------------
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1A -> 5A = 0.164751
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1A -> 8A = -0.619039
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1A -> 9A = -0.288517
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1B -> 5B = -0.120096
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1B -> 6B = 0.132685
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1B -> 8B = 0.634806
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1B -> 9B = -0.251939
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-------------------------------------------------------------
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Excitation n. 14: 22.490981 eV f = 0.0092 <S**2> = 1.3028
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|
-------------------------------------------------------------
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1A -> 6A = 0.164751
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|
1A -> 8A = 0.288517
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1A -> 9A = -0.619039
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|
1B -> 5B = 0.132685
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|
1B -> 6B = 0.120096
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|
1B -> 8B = 0.251939
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|
1B -> 9B = 0.634806
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|
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-------------------------------------------------------------
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Excitation n. 15: 22.982273 eV f = 0.0000 <S**2> = 0.6537
|
|
-------------------------------------------------------------
|
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1A -> 6A = -0.118160
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|
1A -> 8A = 0.272125
|
|
1A -> 9A = 0.638620
|
|
1B -> 6B = 0.130458
|
|
1B -> 8B = 0.651129
|
|
1B -> 9B = 0.240662
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|
|
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-------------------------------------------------------------
|
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Excitation n. 16: 22.982273 eV f = 0.0000 <S**2> = 0.6537
|
|
-------------------------------------------------------------
|
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1A -> 5A = 0.118160
|
|
1A -> 8A = -0.638620
|
|
1A -> 9A = 0.272125
|
|
1B -> 5B = 0.130458
|
|
1B -> 8B = -0.240662
|
|
1B -> 9B = 0.651129
|
|
|
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-------------------------------------------------------------
|
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Excitation n. 17: 29.392853 eV f = 0.0000 <S**2> = 1.3818
|
|
-------------------------------------------------------------
|
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1A -> 7A = -0.115652
|
|
1A -> 10A = -0.687664
|
|
1B -> 7B = 0.115652
|
|
1B -> 10B = -0.687664
|
|
|
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-------------------------------------------------------------
|
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Excitation n. 18: 29.857278 eV f = 0.0179 <S**2> = 0.6221
|
|
-------------------------------------------------------------
|
|
1A -> 7A = 0.102464
|
|
1A -> 10A = 0.689848
|
|
1B -> 7B = 0.102464
|
|
1B -> 10B = -0.689848
|
|
|
|
-------------------------------------------------------------
|
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Excitation n. 19: 34.146429 eV f = 0.0035 <S**2> = 1.1216
|
|
-------------------------------------------------------------
|
|
1A -> 11A = 0.693963
|
|
1B -> 11B = 0.693963
|
|
|
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-------------------------------------------------------------
|
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Excitation n. 20: 34.478785 eV f = 0.0000 <S**2> = 0.9948
|
|
-------------------------------------------------------------
|
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1A -> 11A = 0.681944
|
|
1A -> 12A = 0.155459
|
|
1B -> 11B = -0.681944
|
|
1B -> 12B = 0.155459
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|
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Thomas-Reiche-Kuhn sum rule = 2.144339
|
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|
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Total CPU time for CIS = 0.006 seconds
|
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|
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Total CPU time for QuAcK = 18.218 seconds
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