2691 lines
191 KiB
Plaintext
2691 lines
191 KiB
Plaintext
210 significant shell pairs computed in 0.000101 seconds
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0
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Computed Electron repulsion integrals Integrals in parallel in 3.640885 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 2.0786987380
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------------------
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Nuclear repulsion energy = 0.4810701915
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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 = 1.112 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 | -1.0365231397 | -0.6525601547 | 1.000000 |
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| 2 | -1.0804995126 | -0.5776914973 | 0.018402 |
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| 3 | -1.0824238542 | -0.5620026060 | 0.006285 |
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| 4 | -1.0826400201 | -0.5582358233 | 0.004351 |
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| 5 | -1.0827534812 | -0.5570140702 | 0.003766 |
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| 6 | -1.0828443592 | -0.5564064220 | 0.003398 |
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| 7 | -1.0829201754 | -0.5559895451 | 0.003101 |
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| 8 | -1.0829838039 | -0.5556598813 | 0.002840 |
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| 9 | -1.0830373586 | -0.5553863258 | 0.002606 |
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| 10 | -1.0830825377 | -0.5551557882 | 0.002395 |
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| 11 | -1.0831207247 | -0.5549604559 | 0.002202 |
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| 12 | -1.0831530544 | -0.5547945783 | 0.002027 |
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| 13 | -1.0831804634 | -0.5546535400 | 0.001867 |
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| 14 | -1.0832037280 | -0.5545335204 | 0.001720 |
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| 15 | -1.0832234947 | -0.5544313200 | 0.001586 |
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| 16 | -1.0832403039 | -0.5543442464 | 0.001462 |
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| 17 | -1.0832546084 | -0.5542700270 | 0.001349 |
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| 18 | -1.0832667891 | -0.5542067397 | 0.001245 |
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| 19 | -1.0832771668 | -0.5541527567 | 0.001149 |
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| 20 | -1.0832860123 | -0.5541066972 | 0.001061 |
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| 21 | -1.0832935549 | -0.5540673888 | 0.000980 |
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| 22 | -1.0832999884 | -0.5540338351 | 0.000905 |
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| 23 | -1.0833054776 | -0.5540051888 | 0.000836 |
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| 24 | -1.0833101622 | -0.5539807283 | 0.000772 |
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| 25 | -1.0833141609 | -0.5539598396 | 0.000713 |
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| 26 | -1.0833175748 | -0.5539419990 | 0.000659 |
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| 27 | -1.0833204898 | -0.5539267603 | 0.000609 |
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| 28 | -1.0833229792 | -0.5539137432 | 0.000563 |
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| 29 | -1.0833251052 | -0.5539026229 | 0.000520 |
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| 30 | -1.0833269212 | -0.5538931225 | 0.000481 |
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| 31 | -1.0833284725 | -0.5538850056 | 0.000444 |
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| 32 | -1.0833297977 | -0.5538780705 | 0.000411 |
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| 33 | -1.0833309298 | -0.5538721449 | 0.000379 |
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| 34 | -1.0833318971 | -0.5538670817 | 0.000351 |
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| 35 | -1.0833327236 | -0.5538627552 | 0.000324 |
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| 36 | -1.0833334297 | -0.5538590583 | 0.000300 |
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| 37 | -1.0833340331 | -0.5538558991 | 0.000277 |
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| 38 | -1.0833345486 | -0.5538531995 | 0.000256 |
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| 39 | -1.0833349892 | -0.5538508926 | 0.000237 |
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| 40 | -1.0833353657 | -0.5538489212 | 0.000219 |
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| 41 | -1.0833356874 | -0.5538472365 | 0.000202 |
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| 42 | -1.0833359623 | -0.5538457968 | 0.000187 |
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| 43 | -1.0833361972 | -0.5538445664 | 0.000173 |
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| 44 | -1.0833363980 | -0.5538435150 | 0.000160 |
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| 45 | -1.0833365695 | -0.5538426165 | 0.000148 |
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| 46 | -1.0833367162 | -0.5538418486 | 0.000137 |
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| 47 | -1.0833368415 | -0.5538411923 | 0.000126 |
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| 48 | -1.0833369485 | -0.5538406315 | 0.000117 |
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| 49 | -1.0833370400 | -0.5538401522 | 0.000108 |
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| 50 | -1.0833371182 | -0.5538397426 | 0.000100 |
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| 51 | -1.0833371851 | -0.5538393926 | 0.000092 |
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| 52 | -1.0833372422 | -0.5538390934 | 0.000085 |
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| 53 | -1.0833372910 | -0.5538388378 | 0.000079 |
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| 54 | -1.0833373327 | -0.5538386193 | 0.000073 |
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| 55 | -1.0833373684 | -0.5538384326 | 0.000067 |
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| 56 | -1.0833373988 | -0.5538382730 | 0.000062 |
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| 57 | -1.0833374249 | -0.5538381366 | 0.000058 |
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| 58 | -1.0833374471 | -0.5538380201 | 0.000053 |
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| 59 | -1.0833374661 | -0.5538379205 | 0.000049 |
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| 60 | -1.0833374824 | -0.5538378354 | 0.000045 |
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| 61 | -1.0833374963 | -0.5538377626 | 0.000042 |
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| 62 | -1.0833375081 | -0.5538377004 | 0.000039 |
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| 63 | -1.0833375183 | -0.5538376473 | 0.000036 |
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| 64 | -1.0833375270 | -0.5538376019 | 0.000033 |
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| 65 | -1.0833375344 | -0.5538375631 | 0.000031 |
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| 66 | -1.0833375407 | -0.5538375299 | 0.000028 |
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| 67 | -1.0833375461 | -0.5538375016 | 0.000026 |
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| 68 | -1.0833375507 | -0.5538374774 | 0.000024 |
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| 69 | -1.0833375547 | -0.5538374567 | 0.000022 |
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| 70 | -1.0833375581 | -0.5538374390 | 0.000021 |
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| 71 | -1.0833375609 | -0.5538374239 | 0.000019 |
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| 72 | -1.0833375634 | -0.5538374109 | 0.000018 |
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| 73 | -1.0833375655 | -0.5538373999 | 0.000016 |
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| 74 | -1.0833375673 | -0.5538373905 | 0.000015 |
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|
| 75 | -1.0833375689 | -0.5538373824 | 0.000014 |
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| 76 | -1.0833375702 | -0.5538373755 | 0.000013 |
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| 77 | -1.0833375713 | -0.5538373696 | 0.000012 |
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| 78 | -1.0833375723 | -0.5538373646 | 0.000011 |
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| 79 | -1.0833375731 | -0.5538373603 | 0.000010 |
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| 80 | -1.0833375738 | -0.5538373566 | 0.000009 |
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| 81 | -1.0833375744 | -0.5538373534 | 0.000009 |
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| 82 | -1.0833375749 | -0.5538373508 | 0.000008 |
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| 83 | -1.0833375753 | -0.5538373485 | 0.000007 |
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| 84 | -1.0833375757 | -0.5538373465 | 0.000007 |
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|
| 85 | -1.0833375760 | -0.5538373448 | 0.000006 |
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|
| 86 | -1.0833375763 | -0.5538373434 | 0.000006 |
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|
| 87 | -1.0833375765 | -0.5538373422 | 0.000005 |
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|
| 88 | -1.0833375767 | -0.5538373411 | 0.000005 |
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| 89 | -1.0833375769 | -0.5538373402 | 0.000005 |
|
|
| 90 | -1.0833375771 | -0.5538373395 | 0.000004 |
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|
| 91 | -1.0833375772 | -0.5538373388 | 0.000004 |
|
|
| 92 | -1.0833375773 | -0.5538373383 | 0.000004 |
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| 93 | -1.0833375774 | -0.5538373378 | 0.000003 |
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| 94 | -1.0833375775 | -0.5538373374 | 0.000003 |
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| 95 | -1.0833375775 | -0.5538373370 | 0.000003 |
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| 96 | -1.0833375776 | -0.5538373367 | 0.000003 |
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| 97 | -1.0833375776 | -0.5538373365 | 0.000002 |
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| 98 | -1.0833375777 | -0.5538373363 | 0.000002 |
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| 99 | -1.0833375777 | -0.5538373361 | 0.000002 |
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| 100 | -1.0833375777 | -0.5538373359 | 0.000002 |
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| 101 | -1.0833375778 | -0.5538373358 | 0.000002 |
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| 102 | -1.0833375778 | -0.5538373357 | 0.000002 |
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| 103 | -1.0833375778 | -0.5538373356 | 0.000002 |
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| 104 | -1.0833375778 | -0.5538373355 | 0.000001 |
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| 105 | -1.0833375778 | -0.5538373354 | 0.000001 |
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| 106 | -1.0833375778 | -0.5538373353 | 0.000001 |
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| 107 | -1.0833375779 | -0.5538373353 | 0.000001 |
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| 108 | -1.0833375779 | -0.5538373352 | 0.000001 |
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| 109 | -1.0833375779 | -0.5538373352 | 0.000001 |
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| 110 | -1.0833375779 | -0.5538373352 | 0.000001 |
|
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| 111 | -1.0833375779 | -0.5538373351 | 0.000001 |
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| 112 | -1.0833375779 | -0.5538373351 | 0.000001 |
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| 113 | -1.0833375779 | -0.5538373351 | 0.000001 |
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| 114 | -1.0833375779 | -0.5538373351 | 0.000001 |
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| 115 | -1.0833375779 | -0.5538373351 | 0.000001 |
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| 116 | -1.0833375779 | -0.5538373351 | 0.000001 |
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| 117 | -1.0833375779 | -0.5538373350 | 0.000001 |
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| 118 | -1.0833375779 | -0.5538373350 | 0.000000 |
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| 119 | -1.0833375779 | -0.5538373350 | 0.000000 |
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| 120 | -1.0833375779 | -0.5538373350 | 0.000000 |
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| 121 | -1.0833375779 | -0.5538373350 | 0.000000 |
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| 122 | -1.0833375779 | -0.5538373350 | 0.000000 |
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| 123 | -1.0833375779 | -0.5538373350 | 0.000000 |
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| 124 | -1.0833375779 | -0.5538373350 | 0.000000 |
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| 125 | -1.0833375779 | -0.5538373350 | 0.000000 |
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| 126 | -1.0833375779 | -0.5538373350 | 0.000000 |
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| 127 | -1.0833375779 | -0.5538373350 | 0.000000 |
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| 128 | -1.0833375779 | -0.5538373350 | 0.000000 |
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| 129 | -1.0833375779 | -0.5538373350 | 0.000000 |
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| 130 | -1.0833375779 | -0.5538373350 | 0.000000 |
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| 131 | -1.0833375779 | -0.5538373350 | 0.000000 |
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| 132 | -1.0833375779 | -0.5538373350 | 0.000000 |
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| 133 | -1.0833375779 | -0.5538373350 | 0.000000 |
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| 134 | -1.0833375779 | -0.5538373350 | 0.000000 |
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| 135 | -1.0833375779 | -0.5538373350 | 0.000000 |
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| 136 | -1.0833375779 | -0.5538373350 | 0.000000 |
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| 137 | -1.0833375779 | -0.5538373350 | 0.000000 |
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| 138 | -1.0833375779 | -0.5538373350 | 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: -2.1182451044 au
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One-electron a energy: -1.0591225522 au
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One-electron b energy: -1.0591225522 au
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Kinetic energy: 0.8657414080 au
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Kinetic a energy: 0.4328707040 au
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Kinetic b energy: 0.4328707040 au
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Potential energy: -2.9839865124 au
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Potential a energy: -1.4919932562 au
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Potential b energy: -1.4919932562 au
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-------------------------------------------------
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Two-electron energy: 0.5538373350 au
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Two-electron aa energy: -0.0000000000 au
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Two-electron ab energy: 0.5538373350 au
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Two-electron bb energy: -0.0000000000 au
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Hartree energy: 1.1076746700 au
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Hartree aa energy: 0.2769186675 au
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Hartree ab energy: 0.5538373350 au
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Hartree bb energy: 0.2769186675 au
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Exchange energy: -0.5538373350 au
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Exchange a energy: -0.2769186675 au
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Exchange b energy: -0.2769186675 au
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-------------------------------------------------
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Electronic energy: -1.5644077694 au
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Nuclear repulsion: 0.4810701915 au
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UHF energy: -1.0833375779 au
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-------------------------------------------------
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UHF HOMO a energy: -13.749511 eV
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UHF LUMO a energy: 2.560041 eV
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UHF HOMOa-LUMOa gap: 16.309553 eV
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-------------------------------------------------
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UHF HOMO b energy: -13.749511 eV
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UHF LUMO b energy: 2.560041 eV
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UHF HOMOb-LUMOb gap : 16.309553 eV
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-------------------------------------------------
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S (exact) : 1.000000
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S : 1.000000
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<S**2> (exact) : 0.000000
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<S**2> : 0.000000
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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 0.69626721 -0.51521485 0.10229806 0.21462811 0.00000000
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2 -0.02784803 -0.05944994 0.19778269 -0.30363374 0.00000000
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3 -0.07273066 0.52610789 -1.73061338 1.95823446 0.00000000
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4 -0.05744619 -1.54889554 1.13318449 -2.60403596 0.00000000
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5 0.00000000 0.00000000 0.00000000 0.00000000 0.00472256
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6 0.00000000 0.00000000 0.00000000 0.00000000 0.47264554
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7 0.00590519 -0.02576265 -0.02185311 -0.12558990 0.00000000
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8 0.00000000 0.00000000 0.00000000 0.00000000 -0.01696552
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9 0.00000000 0.00000000 0.00000000 0.00000000 -1.69795136
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10 -0.00313690 0.10699264 0.06192120 0.41982664 0.00000000
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|
11 0.00000000 0.00000000 0.00000000 0.00000000 0.00870981
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12 0.00000000 0.00000000 0.00000000 0.00000000 0.87169871
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13 0.02559573 -0.05125876 -0.02805502 -0.45415961 0.00000000
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14 0.00104821 -0.00479834 0.01639331 -0.01257806 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 0.00005148
|
|
17 0.00104821 -0.00479834 0.01639331 -0.01257806 0.00000000
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|
18 0.00000000 0.00000000 0.00000000 0.00000000 0.00515234
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19 0.00189588 -0.00630778 0.01676947 -0.01840383 0.00000000
|
|
20 -0.00037415 -0.05869667 0.20497520 -0.20578767 0.00000000
|
|
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
22 0.00000000 0.00000000 0.00000000 0.00000000 -0.00008845
|
|
23 -0.00037415 -0.05869667 0.20497520 -0.20578767 0.00000000
|
|
24 0.00000000 0.00000000 0.00000000 0.00000000 -0.00885229
|
|
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6 7 8 9 10
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7 0.00000000 0.63521322 0.00000000 0.00000000 -0.48865419
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9 -0.01696552 0.00000000 -2.32873692 0.49206362 0.00000000
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21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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29 -0.30660436 0.00000000 -0.08687309 -0.41113499 0.00000000
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30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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32 0.00685023 0.00000000 0.91932579 -0.19425414 0.00000000
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33 0.00000000 0.41279378 0.00000000 0.00000000 -0.30420549
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34 0.00311722 0.00000000 0.41316999 -0.08730309 0.00000000
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35 0.00000000 0.90553599 0.00000000 0.00000000 -0.85408911
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36 0.00000000 0.16788957 0.00000000 0.00000000 0.35996190
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37 0.00000000 0.10563417 0.00000000 0.00000000 -0.04787856
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38 0.00000000 -1.14944412 0.00000000 0.00000000 5.17606598
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39 0.00000000 0.41567929 0.00000000 0.00000000 1.03391868
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40 -0.47264507 0.00000000 0.13408042 0.63454809 0.00000000
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41 0.00472256 0.00000000 -0.63454809 0.13408042 0.00000000
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42 0.00000000 -0.63521317 0.00000000 0.00000000 -0.48865486
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44 -0.01696551 0.00000000 2.32873953 -0.49206417 0.00000000
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45 0.00000000 2.26580460 0.00000000 0.00000000 1.73997337
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46 -0.87169726 0.00000000 0.33209663 1.57167825 0.00000000
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47 0.00870979 0.00000000 -1.57167825 0.33209663 0.00000000
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48 0.00000000 -1.28963502 0.00000000 0.00000000 -4.57910344
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49 0.00000000 0.00538970 0.00000000 0.00000000 0.01232519
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50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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51 0.00515235 0.00000000 0.00154655 0.00731919 0.00000000
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52 0.00000000 0.00538970 0.00000000 0.00000000 0.01232519
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53 -0.00005148 0.00000000 -0.00731919 0.00154655 0.00000000
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54 0.00000000 -0.00118563 0.00000000 0.00000000 -0.01305731
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55 0.00000000 0.06195815 0.00000000 0.00000000 -0.15395732
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56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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57 -0.00885231 0.00000000 -0.00520377 -0.02462733 0.00000000
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58 0.00000000 0.06195815 0.00000000 0.00000000 -0.15395732
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59 0.00008845 0.00000000 0.02462733 -0.00520377 0.00000000
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60 0.00000000 0.09711122 0.00000000 0.00000000 0.57858759
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61 -0.68558753 0.00000000 0.19425435 0.91932682 0.00000000
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62 0.00306351 0.00000000 -0.41113545 0.08687319 0.00000000
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63 0.00000000 -0.41279375 0.00000000 0.00000000 -0.30420593
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64 -0.30660407 0.00000000 0.08687319 0.41113545 0.00000000
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65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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66 -0.31197887 0.00000000 0.08730318 0.41317045 0.00000000
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67 0.00685023 0.00000000 -0.91932682 0.19425435 0.00000000
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68 0.00000000 -0.41279375 0.00000000 0.00000000 -0.30420593
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69 0.00311722 0.00000000 -0.41317045 0.08730318 0.00000000
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70 0.00000000 -0.90553592 0.00000000 0.00000000 -0.85409009
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11 12 13 14 15
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1 -1.95553705 -1.90856132 0.00000000 0.00000000 -0.41483773
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2 -0.94139584 -1.32897588 0.00000000 0.00000000 -0.27627912
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3 4.38261369 7.93215737 0.00000000 0.00000000 1.23200861
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4 -0.28377076 -1.02428294 0.00000000 0.00000000 -0.16954798
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5 0.00000000 0.00000000 1.40693080 0.30223744 0.00000000
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6 0.00000000 0.00000000 -0.30223744 1.40693080 0.00000000
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7 0.26037334 -0.08001492 0.00000000 0.00000000 -1.53145853
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8 0.00000000 0.00000000 -5.31704990 -1.14221079 0.00000000
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9 0.00000000 0.00000000 1.14221079 -5.31704990 0.00000000
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10 -0.96443773 0.27729006 0.00000000 0.00000000 5.76818655
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11 0.00000000 0.00000000 0.96774848 0.20789212 0.00000000
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12 0.00000000 0.00000000 -0.20789212 0.96774848 0.00000000
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13 0.33204742 1.61983567 0.00000000 0.00000000 -1.33433774
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14 -0.04231689 -0.02487235 0.00000000 0.00000000 -0.00990621
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15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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16 0.00000000 0.00000000 0.02243003 0.00481843 0.00000000
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17 -0.04231689 -0.02487235 0.00000000 0.00000000 -0.00990621
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18 0.00000000 0.00000000 -0.00481843 0.02243003 0.00000000
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20 -0.72252307 -0.82307582 0.00000000 0.00000000 -0.10191316
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21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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22 0.00000000 0.00000000 -0.11176226 -0.02400881 0.00000000
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23 -0.72252307 -0.82307582 0.00000000 0.00000000 -0.10191316
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24 0.00000000 0.00000000 0.02400881 -0.11176226 0.00000000
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25 -0.65130684 -0.71203426 0.00000000 0.00000000 -0.27986442
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26 0.00000000 0.00000000 2.07543324 0.44584540 0.00000000
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27 0.00000000 0.00000000 -0.19938813 0.92816196 0.00000000
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28 0.16594019 -0.05568629 0.00000000 0.00000000 -1.01294747
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29 0.00000000 0.00000000 0.92816196 0.19938813 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 0.94667198 0.20336446 0.00000000
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32 0.00000000 0.00000000 -0.44584540 2.07543324 0.00000000
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33 0.16594019 -0.05568629 0.00000000 0.00000000 -1.01294747
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34 0.00000000 0.00000000 -0.20336446 0.94667198 0.00000000
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35 0.38380974 -0.16543882 0.00000000 0.00000000 -2.22827988
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36 -1.95553252 1.90856701 0.00000000 0.00000000 -0.41483837
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37 -0.94139200 1.32897841 0.00000000 0.00000000 -0.27627933
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38 4.38258304 -7.93216937 0.00000000 0.00000000 1.23201144
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39 -0.28376876 1.02428341 0.00000000 0.00000000 -0.16954767
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40 0.00000000 0.00000000 1.40692950 0.30223716 0.00000000
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41 0.00000000 0.00000000 -0.30223716 1.40692950 0.00000000
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42 -0.26037279 -0.08001391 0.00000000 0.00000000 1.53145829
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43 0.00000000 0.00000000 -5.31704478 -1.14220969 0.00000000
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44 0.00000000 0.00000000 1.14220969 -5.31704478 0.00000000
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45 0.96443572 0.27728625 0.00000000 0.00000000 -5.76818552
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46 0.00000000 0.00000000 0.96774703 0.20789181 0.00000000
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47 0.00000000 0.00000000 -0.20789181 0.96774703 0.00000000
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48 -0.33203585 1.61983689 0.00000000 0.00000000 1.33433607
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49 -0.04231684 0.02487248 0.00000000 0.00000000 -0.00990620
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50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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51 0.00000000 0.00000000 -0.02243005 -0.00481843 0.00000000
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52 -0.04231684 0.02487248 0.00000000 0.00000000 -0.00990620
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53 0.00000000 0.00000000 0.00481843 -0.02243005 0.00000000
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54 -0.04987340 0.05567362 0.00000000 0.00000000 0.01752354
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55 -0.72252062 0.82307796 0.00000000 0.00000000 -0.10191340
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56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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57 0.00000000 0.00000000 0.11176234 0.02400883 0.00000000
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58 -0.72252062 0.82307796 0.00000000 0.00000000 -0.10191340
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59 0.00000000 0.00000000 -0.02400883 0.11176234 0.00000000
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60 -0.65130586 0.71203615 0.00000000 0.00000000 -0.27986408
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61 0.00000000 0.00000000 2.07543132 0.44584499 0.00000000
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62 0.00000000 0.00000000 -0.19938794 0.92816110 0.00000000
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63 -0.16593986 -0.05568563 0.00000000 0.00000000 1.01294731
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64 0.00000000 0.00000000 0.92816110 0.19938794 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 0.94667111 0.20336427 0.00000000
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67 0.00000000 0.00000000 -0.44584499 2.07543132 0.00000000
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68 -0.16593986 -0.05568563 0.00000000 0.00000000 1.01294731
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69 0.00000000 0.00000000 -0.20336427 0.94667111 0.00000000
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70 -0.38380884 -0.16543733 0.00000000 0.00000000 2.22827943
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16 17 18 19 20
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1 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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2 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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3 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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4 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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5 0.00000000 0.00000000 1.63950266 0.37726409 0.57963292
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6 0.00000000 0.00000000 -0.37726409 1.63950266 -0.11620623
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7 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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8 0.00000000 0.00000000 -6.26180624 -1.44089711 -2.17541006
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9 0.00000000 0.00000000 1.44089711 -6.26180624 0.43613155
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10 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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11 0.00000000 0.00000000 1.54862289 0.35635185 0.28909701
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12 0.00000000 0.00000000 -0.35635185 1.54862289 -0.05795888
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13 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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14 -0.08478426 -0.00003518 0.00000000 0.00000000 0.00000000
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15 -0.00004062 0.09790043 0.00000000 0.00000000 0.00000000
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16 0.00000000 0.00000000 -0.02364085 -0.00543997 -0.09114365
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17 0.08478426 0.00003518 0.00000000 0.00000000 0.00000000
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18 0.00000000 0.00000000 0.00543997 -0.02364085 0.01827270
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19 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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20 0.59199628 0.00024561 0.00000000 0.00000000 0.00000000
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21 0.00028360 -0.68357843 0.00000000 0.00000000 0.00000000
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22 0.00000000 0.00000000 0.19139619 0.04404196 0.65370403
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23 -0.59199628 -0.00024561 0.00000000 0.00000000 0.00000000
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24 0.00000000 0.00000000 -0.04404196 0.19139619 -0.13105619
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25 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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26 0.00000000 0.00000000 2.40288446 0.55292501 0.86982677
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27 0.00000000 0.00000000 -0.24727558 1.07460260 -0.07798735
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28 -0.00605389 -0.00000251 0.00000000 0.00000000 0.00000000
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29 0.00000000 0.00000000 1.07460260 0.24727558 0.38899836
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30 -0.00000290 0.00699043 0.00000000 0.00000000 0.00000000
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31 0.00000000 0.00000000 1.09012490 0.25084740 0.33258421
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32 0.00000000 0.00000000 -0.55292501 2.40288446 -0.17438501
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33 0.00605389 0.00000251 0.00000000 0.00000000 0.00000000
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34 0.00000000 0.00000000 -0.25084740 1.09012490 -0.06667730
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35 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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36 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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37 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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38 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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39 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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40 0.00000000 0.00000000 -1.63950344 -0.37726427 0.57963452
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41 0.00000000 0.00000000 0.37726427 -1.63950344 -0.11620655
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42 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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43 0.00000000 0.00000000 6.26180904 1.44089775 -2.17541614
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44 0.00000000 0.00000000 -1.44089775 6.26180904 0.43613277
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45 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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46 0.00000000 0.00000000 -1.54862335 -0.35635196 0.28909826
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47 0.00000000 0.00000000 0.35635196 -1.54862335 -0.05795913
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48 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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49 -0.08478423 -0.00003518 0.00000000 0.00000000 0.00000000
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50 -0.00004062 0.09790040 0.00000000 0.00000000 0.00000000
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51 0.00000000 0.00000000 -0.02364075 -0.00543995 0.09114366
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52 0.08478423 0.00003518 0.00000000 0.00000000 0.00000000
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53 0.00000000 0.00000000 0.00543995 -0.02364075 -0.01827270
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54 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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55 0.59199597 0.00024561 0.00000000 0.00000000 0.00000000
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56 0.00028360 -0.68357806 0.00000000 0.00000000 0.00000000
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57 0.00000000 0.00000000 0.19139551 0.04404180 -0.65370399
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58 -0.59199597 -0.00024561 0.00000000 0.00000000 0.00000000
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59 0.00000000 0.00000000 -0.04404180 0.19139551 0.13105618
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60 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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61 0.00000000 0.00000000 -2.40288559 -0.55292527 0.86982911
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62 0.00000000 0.00000000 0.24727570 -1.07460310 -0.07798756
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63 0.00605389 0.00000251 0.00000000 0.00000000 0.00000000
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64 0.00000000 0.00000000 -1.07460310 -0.24727570 0.38899941
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65 0.00000290 -0.00699043 0.00000000 0.00000000 0.00000000
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66 0.00000000 0.00000000 -1.09012546 -0.25084753 0.33258527
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67 0.00000000 0.00000000 0.55292527 -2.40288559 -0.17438548
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68 -0.00605389 -0.00000251 0.00000000 0.00000000 0.00000000
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69 0.00000000 0.00000000 0.25084753 -1.09012546 -0.06667751
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70 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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21 22 23 24 25
|
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1 0.00000000 0.00000000 0.00000000 -0.15317397 0.87271407
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2 0.00000000 0.00000000 0.00000000 0.41721317 0.58810813
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3 0.00000000 0.00000000 0.00000000 3.45180672 -2.95750050
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4 0.00000000 0.00000000 0.00000000 1.01753659 0.10691535
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5 0.11620623 0.00000000 0.00000000 0.00000000 0.00000000
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6 0.57963292 0.00000000 0.00000000 0.00000000 0.00000000
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7 0.00000000 0.00000000 0.00000000 0.80198366 -0.38059045
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8 -0.43613155 0.00000000 0.00000000 0.00000000 0.00000000
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9 -2.17541006 0.00000000 0.00000000 0.00000000 0.00000000
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10 0.00000000 0.00000000 0.00000000 -2.80788820 1.48392784
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11 0.05795888 0.00000000 0.00000000 0.00000000 0.00000000
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12 0.28909701 0.00000000 0.00000000 0.00000000 0.00000000
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13 0.00000000 0.00000000 0.00000000 3.94323612 -0.72817626
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7 0.00000000 0.00000000 -1.02480731 -5.58816250 0.00000000
|
|
8 -5.96435032 -1.37240158 0.00000000 0.00000000 5.96156124
|
|
9 1.37240158 -5.96435032 0.00000000 0.00000000 0.26451359
|
|
10 0.00000000 0.00000000 4.72749354 23.76091371 0.00000000
|
|
11 0.40421574 0.09301035 0.00000000 0.00000000 -0.57446244
|
|
12 -0.09301035 0.40421574 0.00000000 0.00000000 -0.02548881
|
|
13 0.00000000 0.00000000 -0.28192718 0.33378064 0.00000000
|
|
14 0.00000000 0.00000000 -0.39243528 -0.24935724 0.00000000
|
|
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
16 -0.06941708 -0.01597292 0.00000000 0.00000000 -0.19941374
|
|
17 0.00000000 0.00000000 -0.39243528 -0.24935724 0.00000000
|
|
18 0.01597292 -0.06941708 0.00000000 0.00000000 -0.00884796
|
|
19 0.00000000 0.00000000 -0.38430550 -0.18290922 0.00000000
|
|
20 0.00000000 0.00000000 0.49433542 0.39848691 0.00000000
|
|
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
22 0.04511758 0.01038159 0.00000000 0.00000000 -0.16654701
|
|
23 0.00000000 0.00000000 0.49433542 0.39848691 0.00000000
|
|
24 -0.01038159 0.04511758 0.00000000 0.00000000 -0.00738967
|
|
25 0.00000000 0.00000000 0.81542637 4.83722405 0.00000000
|
|
26 3.40127994 0.78263712 0.00000000 0.00000000 -3.21519598
|
|
27 -0.35000596 1.52109863 0.00000000 0.00000000 -0.06379849
|
|
28 0.00000000 0.00000000 -1.33661300 -4.63612605 0.00000000
|
|
29 1.52109863 0.35000596 0.00000000 0.00000000 -1.43787936
|
|
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
31 1.47385115 0.33913428 0.00000000 0.00000000 -1.91231096
|
|
32 -0.78263712 3.40127994 0.00000000 0.00000000 -0.14265777
|
|
33 0.00000000 0.00000000 -1.33661300 -4.63612605 0.00000000
|
|
34 -0.33913428 1.47385115 0.00000000 0.00000000 -0.08484895
|
|
35 0.00000000 0.00000000 -2.29784611 -8.39101789 0.00000000
|
|
36 0.00000000 0.00000000 8.51533773 -1.90560157 0.00000000
|
|
37 0.00000000 0.00000000 -2.21352545 -3.04430503 0.00000000
|
|
38 0.00000000 0.00000000 -5.42088658 0.77703390 0.00000000
|
|
39 0.00000000 0.00000000 -2.32774491 0.58205093 0.00000000
|
|
40 0.87288338 0.20085113 0.00000000 0.00000000 0.88159429
|
|
41 -0.20085113 0.87288338 0.00000000 0.00000000 0.03911621
|
|
42 0.00000000 0.00000000 1.02479962 -5.58816388 0.00000000
|
|
43 -5.96434590 -1.37240056 0.00000000 0.00000000 -5.96156608
|
|
44 1.37240056 -5.96434590 0.00000000 0.00000000 -0.26451380
|
|
45 0.00000000 0.00000000 -4.72746026 23.76091989 0.00000000
|
|
46 0.40421530 0.09301025 0.00000000 0.00000000 0.57446277
|
|
47 -0.09301025 0.40421530 0.00000000 0.00000000 0.02548883
|
|
48 0.00000000 0.00000000 0.28192785 0.33378031 0.00000000
|
|
49 0.00000000 0.00000000 -0.39243541 0.24935774 0.00000000
|
|
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
51 0.06941731 0.01597298 0.00000000 0.00000000 -0.19941371
|
|
52 0.00000000 0.00000000 -0.39243541 0.24935774 0.00000000
|
|
53 -0.01597298 0.06941731 0.00000000 0.00000000 -0.00884796
|
|
54 0.00000000 0.00000000 -0.38430510 0.18290978 0.00000000
|
|
55 0.00000000 0.00000000 0.49433555 -0.39848753 0.00000000
|
|
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
57 -0.04511740 -0.01038155 0.00000000 0.00000000 -0.16654703
|
|
58 0.00000000 0.00000000 0.49433555 -0.39848753 0.00000000
|
|
59 0.01038155 -0.04511740 0.00000000 0.00000000 -0.00738967
|
|
60 0.00000000 0.00000000 0.81542050 -4.83722518 0.00000000
|
|
61 3.40127758 0.78263658 0.00000000 0.00000000 3.21519876
|
|
62 -0.35000572 1.52109758 0.00000000 0.00000000 0.06379855
|
|
63 0.00000000 0.00000000 1.33660635 -4.63612783 0.00000000
|
|
64 1.52109758 0.35000572 0.00000000 0.00000000 1.43788060
|
|
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
66 1.47384958 0.33913392 0.00000000 0.00000000 1.91231216
|
|
67 -0.78263658 3.40127758 0.00000000 0.00000000 0.14265789
|
|
68 0.00000000 0.00000000 1.33660635 -4.63612783 0.00000000
|
|
69 -0.33913392 1.47384958 0.00000000 0.00000000 0.08484901
|
|
70 0.00000000 0.00000000 2.29783368 -8.39102084 0.00000000
|
|
66 67 68 69 70
|
|
1 0.00000000 4.50313507 0.03303869 -54.60129506 -59.80976045
|
|
2 0.00000000 -1.42534007 1.04473769 26.73898439 28.50181898
|
|
3 0.00000000 -2.89526996 0.85512503 31.86599862 37.34408617
|
|
4 0.00000000 -1.19358702 0.32770153 15.49024136 16.62574719
|
|
5 0.03911618 0.00000000 0.00000000 0.00000000 0.00000000
|
|
6 -0.88159361 0.00000000 0.00000000 0.00000000 0.00000000
|
|
7 0.00000000 -0.06054692 -1.94391542 0.02371725 0.89974858
|
|
8 -0.26451359 0.00000000 0.00000000 0.00000000 0.00000000
|
|
9 5.96156124 0.00000000 0.00000000 0.00000000 0.00000000
|
|
10 0.00000000 -2.88003565 7.47281622 -0.14730244 -3.16259988
|
|
11 0.02548881 0.00000000 0.00000000 0.00000000 0.00000000
|
|
12 -0.57446244 0.00000000 0.00000000 0.00000000 0.00000000
|
|
13 0.00000000 0.47457638 1.57041468 -0.05031534 1.46384726
|
|
14 0.00000000 -0.02996470 0.22737191 -3.52522740 -3.80518537
|
|
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
16 0.00884796 0.00000000 0.00000000 0.00000000 0.00000000
|
|
17 0.00000000 -0.02996470 0.22737191 -3.52522740 -3.80518537
|
|
18 -0.19941374 0.00000000 0.00000000 0.00000000 0.00000000
|
|
19 0.00000000 -0.63815230 1.43033588 -3.61109774 -3.31973719
|
|
20 0.00000000 0.09055318 0.35324520 -3.25308083 -3.74750015
|
|
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
22 0.00738967 0.00000000 0.00000000 0.00000000 0.00000000
|
|
23 0.00000000 0.09055318 0.35324520 -3.25308083 -3.74750015
|
|
24 -0.16654701 0.00000000 0.00000000 0.00000000 0.00000000
|
|
25 0.00000000 0.90320771 3.81039022 -3.35098560 -3.06575765
|
|
26 0.14265777 0.00000000 0.00000000 0.00000000 0.00000000
|
|
27 -1.43787936 0.00000000 0.00000000 0.00000000 0.00000000
|
|
28 0.00000000 0.48182395 -1.19164028 0.11038994 0.59147325
|
|
29 0.06379849 0.00000000 0.00000000 0.00000000 0.00000000
|
|
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
31 0.08484895 0.00000000 0.00000000 0.00000000 0.00000000
|
|
32 -3.21519598 0.00000000 0.00000000 0.00000000 0.00000000
|
|
33 0.00000000 0.48182395 -1.19164028 0.11038994 0.59147325
|
|
34 -1.91231096 0.00000000 0.00000000 0.00000000 0.00000000
|
|
35 0.00000000 2.11807962 -0.14727013 0.05506256 2.23240619
|
|
36 0.00000000 4.50313604 -0.03303831 -54.60129400 59.80976144
|
|
37 0.00000000 -1.42534017 -1.04473778 26.73898388 -28.50181946
|
|
38 0.00000000 -2.89527056 -0.85512525 31.86599796 -37.34408675
|
|
39 0.00000000 -1.19358723 -0.32770163 15.49024107 -16.62574747
|
|
40 -0.03911621 0.00000000 0.00000000 0.00000000 0.00000000
|
|
41 0.88159429 0.00000000 0.00000000 0.00000000 0.00000000
|
|
42 0.00000000 0.06054693 -1.94391540 -0.02371724 0.89974858
|
|
43 0.26451380 0.00000000 0.00000000 0.00000000 0.00000000
|
|
44 -5.96156608 0.00000000 0.00000000 0.00000000 0.00000000
|
|
45 0.00000000 2.88003597 7.47281609 0.14730238 -3.16259988
|
|
46 -0.02548883 0.00000000 0.00000000 0.00000000 0.00000000
|
|
47 0.57446277 0.00000000 0.00000000 0.00000000 0.00000000
|
|
48 0.00000000 -0.47457649 1.57041468 0.05031537 1.46384726
|
|
49 0.00000000 -0.02996475 -0.22737192 -3.52522733 3.80518543
|
|
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
51 0.00884796 0.00000000 0.00000000 0.00000000 0.00000000
|
|
52 0.00000000 -0.02996475 -0.22737192 -3.52522733 3.80518543
|
|
53 -0.19941371 0.00000000 0.00000000 0.00000000 0.00000000
|
|
54 0.00000000 -0.63815233 -1.43033591 -3.61109768 3.31973725
|
|
55 0.00000000 0.09055325 -0.35324519 -3.25308077 3.74750021
|
|
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
57 0.00738967 0.00000000 0.00000000 0.00000000 0.00000000
|
|
58 0.00000000 0.09055325 -0.35324519 -3.25308077 3.74750021
|
|
59 -0.16654703 0.00000000 0.00000000 0.00000000 0.00000000
|
|
60 0.00000000 0.90320791 -3.81039020 -3.35098554 3.06575771
|
|
61 -0.14265789 0.00000000 0.00000000 0.00000000 0.00000000
|
|
62 1.43788060 0.00000000 0.00000000 0.00000000 0.00000000
|
|
63 0.00000000 -0.48182406 -1.19164024 -0.11038993 0.59147325
|
|
64 -0.06379855 0.00000000 0.00000000 0.00000000 0.00000000
|
|
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
66 -0.08484901 0.00000000 0.00000000 0.00000000 0.00000000
|
|
67 3.21519876 0.00000000 0.00000000 0.00000000 0.00000000
|
|
68 0.00000000 -0.48182406 -1.19164024 -0.11038993 0.59147325
|
|
69 1.91231216 0.00000000 0.00000000 0.00000000 0.00000000
|
|
70 0.00000000 -2.11807994 -0.14727005 -0.05506252 2.23240619
|
|
|
|
-----------------------------------------
|
|
UHF spin-down orbital coefficients
|
|
-----------------------------------------
|
|
1 2 3 4 5
|
|
1 0.69626377 0.51521689 0.10229818 0.21462828 0.00000000
|
|
2 -0.02784818 0.05945000 0.19778215 -0.30363479 0.00000000
|
|
3 -0.07273121 -0.52611102 -1.73060841 1.95824033 0.00000000
|
|
4 -0.05744666 1.54889785 1.13317518 -2.60403881 0.00000000
|
|
5 0.00000000 0.00000000 0.00000000 0.00000000 -0.46861148
|
|
6 0.00000000 0.00000000 0.00000000 0.00000000 0.06179760
|
|
7 0.00590521 0.02576278 -0.02185339 -0.12558959 0.00000000
|
|
8 0.00000000 0.00000000 0.00000000 0.00000000 1.68345930
|
|
9 0.00000000 0.00000000 0.00000000 0.00000000 -0.22200427
|
|
10 -0.00313691 -0.10699302 0.06192216 0.41982566 0.00000000
|
|
11 0.00000000 0.00000000 0.00000000 0.00000000 -0.86425813
|
|
12 0.00000000 0.00000000 0.00000000 0.00000000 0.11397305
|
|
13 0.02559577 0.05125922 -0.02805579 -0.45415887 0.00000000
|
|
14 0.00104821 0.00479837 0.01639327 -0.01257812 0.00000000
|
|
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
16 0.00000000 0.00000000 0.00000000 0.00000000 -0.00510838
|
|
17 0.00104821 0.00479837 0.01639327 -0.01257812 0.00000000
|
|
18 0.00000000 0.00000000 0.00000000 0.00000000 0.00067366
|
|
19 0.00189589 0.00630781 0.01676942 -0.01840389 0.00000000
|
|
20 -0.00037415 0.05869697 0.20497470 -0.20578845 0.00000000
|
|
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
22 0.00000000 0.00000000 0.00000000 0.00000000 0.00877676
|
|
23 -0.00037415 0.05869697 0.20497470 -0.20578845 0.00000000
|
|
24 0.00000000 0.00000000 0.00000000 0.00000000 -0.00115743
|
|
25 0.00449484 0.08425346 0.18240654 -0.31012198 0.00000000
|
|
26 0.00000000 0.00000000 0.00000000 0.00000000 -0.67973668
|
|
27 0.00000000 0.00000000 0.00000000 0.00000000 0.04008800
|
|
28 0.00225306 0.01815679 -0.01137865 -0.07835820 0.00000000
|
|
29 0.00000000 0.00000000 0.00000000 0.00000000 -0.30398748
|
|
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
31 0.00000000 0.00000000 0.00000000 0.00000000 -0.30931641
|
|
32 0.00000000 0.00000000 0.00000000 0.00000000 0.08963950
|
|
33 0.00225306 0.01815679 -0.01137865 -0.07835820 0.00000000
|
|
34 0.00000000 0.00000000 0.00000000 0.00000000 0.04079075
|
|
35 0.00567198 0.05292305 -0.03064782 -0.21986986 0.00000000
|
|
36 0.69626721 -0.51521485 0.10229806 -0.21462811 0.00000000
|
|
37 -0.02784803 -0.05944994 0.19778269 0.30363374 0.00000000
|
|
38 -0.07273066 0.52610789 -1.73061338 -1.95823446 0.00000000
|
|
39 -0.05744619 -1.54889554 1.13318449 2.60403596 0.00000000
|
|
40 0.00000000 0.00000000 0.00000000 0.00000000 -0.46861195
|
|
41 0.00000000 0.00000000 0.00000000 0.00000000 0.06179766
|
|
42 -0.00590519 0.02576265 0.02185311 -0.12558990 0.00000000
|
|
43 0.00000000 0.00000000 0.00000000 0.00000000 1.68346092
|
|
44 0.00000000 0.00000000 0.00000000 0.00000000 -0.22200448
|
|
45 0.00313690 -0.10699264 -0.06192120 0.41982664 0.00000000
|
|
46 0.00000000 0.00000000 0.00000000 0.00000000 -0.86425957
|
|
47 0.00000000 0.00000000 0.00000000 0.00000000 0.11397324
|
|
48 -0.02559573 0.05125876 0.02805502 -0.45415961 0.00000000
|
|
49 0.00104821 -0.00479834 0.01639331 0.01257806 0.00000000
|
|
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
51 0.00000000 0.00000000 0.00000000 0.00000000 0.00510837
|
|
52 0.00104821 -0.00479834 0.01639331 0.01257806 0.00000000
|
|
53 0.00000000 0.00000000 0.00000000 0.00000000 -0.00067366
|
|
54 0.00189588 -0.00630778 0.01676947 0.01840383 0.00000000
|
|
55 -0.00037415 -0.05869667 0.20497520 0.20578767 0.00000000
|
|
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
57 0.00000000 0.00000000 0.00000000 0.00000000 -0.00877674
|
|
58 -0.00037415 -0.05869667 0.20497520 0.20578767 0.00000000
|
|
59 0.00000000 0.00000000 0.00000000 0.00000000 0.00115742
|
|
60 0.00449484 -0.08425316 0.18240726 0.31012131 0.00000000
|
|
61 0.00000000 0.00000000 0.00000000 0.00000000 -0.67973734
|
|
62 0.00000000 0.00000000 0.00000000 0.00000000 0.04008804
|
|
63 -0.00225306 0.01815671 0.01137847 -0.07835839 0.00000000
|
|
64 0.00000000 0.00000000 0.00000000 0.00000000 -0.30398778
|
|
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
66 0.00000000 0.00000000 0.00000000 0.00000000 -0.30931671
|
|
67 0.00000000 0.00000000 0.00000000 0.00000000 0.08963958
|
|
68 -0.00225306 0.01815671 0.01137847 -0.07835839 0.00000000
|
|
69 0.00000000 0.00000000 0.00000000 0.00000000 0.04079079
|
|
70 -0.00567197 0.05292288 0.03064732 -0.21987030 0.00000000
|
|
6 7 8 9 10
|
|
1 0.00000000 0.16788957 0.00000000 0.00000000 0.35996190
|
|
2 0.00000000 0.10563417 0.00000000 0.00000000 -0.04787856
|
|
3 0.00000000 -1.14944412 0.00000000 0.00000000 5.17606598
|
|
4 0.00000000 0.41567929 0.00000000 0.00000000 1.03391868
|
|
5 0.06179760 0.00000000 0.00985889 0.64848411 0.00000000
|
|
6 0.46861148 0.00000000 -0.64848411 0.00985889 0.00000000
|
|
7 0.00000000 0.63521317 0.00000000 0.00000000 0.48865486
|
|
8 -0.22200427 0.00000000 -0.03618131 -2.37988359 0.00000000
|
|
9 -1.68345930 0.00000000 2.37988359 -0.03618131 0.00000000
|
|
10 0.00000000 -2.26580460 0.00000000 0.00000000 -1.73997337
|
|
11 0.11397305 0.00000000 0.02441895 1.60619563 0.00000000
|
|
12 0.86425813 0.00000000 -1.60619563 0.02441895 0.00000000
|
|
13 0.00000000 1.28963502 0.00000000 0.00000000 4.57910344
|
|
14 0.00000000 0.00538970 0.00000000 0.00000000 0.01232519
|
|
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
16 0.00067366 0.00000000 -0.00011372 -0.00747994 0.00000000
|
|
17 0.00000000 0.00538970 0.00000000 0.00000000 0.01232519
|
|
18 0.00510838 0.00000000 0.00747994 -0.00011372 0.00000000
|
|
19 0.00000000 -0.00118563 0.00000000 0.00000000 -0.01305731
|
|
20 0.00000000 0.06195815 0.00000000 0.00000000 -0.15395732
|
|
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
22 -0.00115743 0.00000000 0.00038263 0.02516820 0.00000000
|
|
23 0.00000000 0.06195815 0.00000000 0.00000000 -0.15395732
|
|
24 -0.00877676 0.00000000 -0.02516820 0.00038263 0.00000000
|
|
25 0.00000000 0.09711122 0.00000000 0.00000000 0.57858759
|
|
26 0.08963950 0.00000000 0.01428345 0.93951719 0.00000000
|
|
27 0.30398748 0.00000000 -0.42016486 0.00638776 0.00000000
|
|
28 0.00000000 0.41279375 0.00000000 0.00000000 0.30420593
|
|
29 0.04008800 0.00000000 0.00638776 0.42016486 0.00000000
|
|
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
31 0.04079075 0.00000000 0.00641937 0.42224455 0.00000000
|
|
32 0.67973668 0.00000000 -0.93951719 0.01428345 0.00000000
|
|
33 0.00000000 0.41279375 0.00000000 0.00000000 0.30420593
|
|
34 0.30931641 0.00000000 -0.42224455 0.00641937 0.00000000
|
|
35 0.00000000 0.90553592 0.00000000 0.00000000 0.85409009
|
|
36 0.00000000 0.16789000 0.00000000 0.00000000 -0.35996464
|
|
37 0.00000000 0.10563398 0.00000000 0.00000000 0.04787704
|
|
38 0.00000000 -1.14944151 0.00000000 0.00000000 -5.17605937
|
|
39 0.00000000 0.41567886 0.00000000 0.00000000 -1.03391921
|
|
40 0.06179766 0.00000000 -0.00985888 -0.64848339 0.00000000
|
|
41 0.46861195 0.00000000 0.64848339 -0.00985888 0.00000000
|
|
42 0.00000000 -0.63521322 0.00000000 0.00000000 0.48865419
|
|
43 -0.22200448 0.00000000 0.03618127 2.37988091 0.00000000
|
|
44 -1.68346092 0.00000000 -2.37988091 0.03618127 0.00000000
|
|
45 0.00000000 2.26580472 0.00000000 0.00000000 -1.73997089
|
|
46 0.11397324 0.00000000 -0.02441893 -1.60619455 0.00000000
|
|
47 0.86425957 0.00000000 1.60619455 -0.02441893 0.00000000
|
|
48 0.00000000 -1.28963623 0.00000000 0.00000000 4.57910238
|
|
49 0.00000000 0.00538970 0.00000000 0.00000000 -0.01232525
|
|
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
51 -0.00067366 0.00000000 -0.00011372 -0.00747994 0.00000000
|
|
52 0.00000000 0.00538970 0.00000000 0.00000000 -0.01232525
|
|
53 -0.00510837 0.00000000 0.00747994 -0.00011372 0.00000000
|
|
54 0.00000000 -0.00118564 0.00000000 0.00000000 0.01305723
|
|
55 0.00000000 0.06195801 0.00000000 0.00000000 0.15395622
|
|
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
57 0.00115742 0.00000000 0.00038263 0.02516817 0.00000000
|
|
58 0.00000000 0.06195801 0.00000000 0.00000000 0.15395622
|
|
59 0.00877674 0.00000000 -0.02516817 0.00038263 0.00000000
|
|
60 0.00000000 0.09711117 0.00000000 0.00000000 -0.57858849
|
|
61 0.08963958 0.00000000 -0.01428344 -0.93951613 0.00000000
|
|
62 0.30398778 0.00000000 0.42016439 -0.00638775 0.00000000
|
|
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16 17 18 19 20
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21 22 23 24 25
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34 0.33627091 0.00000000 0.00000000 0.00000000 0.00000000
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35 0.00000000 0.00000000 0.00000000 -1.56914904 0.52199079
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38 0.00000000 0.00000000 0.00000000 3.45180672 2.95750050
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39 0.00000000 0.00000000 0.00000000 1.01753659 -0.10691535
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40 0.07756430 0.00000000 0.00000000 0.00000000 0.00000000
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63 0.00000000 -0.00817793 -0.00001021 -0.51184970 -0.25447884
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26 27 28 29 30
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43 2.30343930 0.11320827 0.00000000 0.00000000 0.00000000
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44 0.11320827 -2.30343930 0.00000000 0.00000000 0.00000000
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45 0.00000000 0.00000000 -1.37271450 -1.24007069 -9.78579194
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53 0.00704671 -0.14337882 0.00000000 0.00000000 0.00000000
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|
|
44 -5.96120440 0.00000000 0.00000000 0.00000000 0.00000000
|
|
45 0.00000000 2.88003565 7.47281622 0.14730244 -3.16259988
|
|
46 -0.02625232 0.00000000 0.00000000 0.00000000 0.00000000
|
|
47 0.57442806 0.00000000 0.00000000 0.00000000 0.00000000
|
|
48 0.00000000 -0.47457638 1.57041468 0.05031534 1.46384726
|
|
49 0.00000000 -0.02996470 -0.22737191 -3.52522740 3.80518537
|
|
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
51 0.00911299 0.00000000 0.00000000 0.00000000 0.00000000
|
|
52 0.00000000 -0.02996470 -0.22737191 -3.52522740 3.80518537
|
|
53 -0.19940181 0.00000000 0.00000000 0.00000000 0.00000000
|
|
54 0.00000000 -0.63815230 -1.43033588 -3.61109774 3.31973719
|
|
55 0.00000000 0.09055318 -0.35324520 -3.25308083 3.74750015
|
|
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
57 0.00761102 0.00000000 0.00000000 0.00000000 0.00000000
|
|
58 0.00000000 0.09055318 -0.35324520 -3.25308083 3.74750015
|
|
59 -0.16653704 0.00000000 0.00000000 0.00000000 0.00000000
|
|
60 0.00000000 0.90320771 -3.81039022 -3.35098560 3.06575765
|
|
61 -0.14693100 0.00000000 0.00000000 0.00000000 0.00000000
|
|
62 1.43779329 0.00000000 0.00000000 0.00000000 0.00000000
|
|
63 0.00000000 -0.48182395 -1.19164028 -0.11038994 0.59147325
|
|
64 -0.06570954 0.00000000 0.00000000 0.00000000 0.00000000
|
|
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
66 -0.08739055 0.00000000 0.00000000 0.00000000 0.00000000
|
|
67 3.21500354 0.00000000 0.00000000 0.00000000 0.00000000
|
|
68 0.00000000 -0.48182395 -1.19164028 -0.11038994 0.59147325
|
|
69 1.91219650 0.00000000 0.00000000 0.00000000 0.00000000
|
|
70 0.00000000 -2.11807962 -0.14727013 -0.05506256 2.23240619
|
|
|
|
---------------------------------------
|
|
UHF spin-up orbital energies
|
|
---------------------------------------
|
|
1
|
|
1 -0.50528522
|
|
2 0.09407979
|
|
3 0.22948663
|
|
4 0.38693830
|
|
5 0.44051552
|
|
6 0.44051552
|
|
7 0.67709347
|
|
8 0.70932028
|
|
9 0.70932028
|
|
10 1.01548358
|
|
11 1.12087362
|
|
12 1.25758235
|
|
13 1.71587057
|
|
14 1.71587057
|
|
15 1.85241090
|
|
16 1.92048249
|
|
17 1.92048249
|
|
18 2.06990858
|
|
19 2.06990858
|
|
20 2.20919713
|
|
21 2.20919713
|
|
22 2.38561847
|
|
23 2.38561847
|
|
24 2.43791268
|
|
25 2.93289831
|
|
26 3.07415610
|
|
27 3.07415610
|
|
28 3.18408567
|
|
29 3.21132706
|
|
30 4.33469504
|
|
31 4.40475284
|
|
32 4.40475284
|
|
33 4.41817845
|
|
34 4.61846568
|
|
35 4.61846568
|
|
36 5.58100382
|
|
37 5.63664323
|
|
38 5.63664323
|
|
39 5.88790003
|
|
40 5.88790003
|
|
41 6.16522092
|
|
42 6.16522092
|
|
43 6.29657372
|
|
44 6.29657372
|
|
45 7.19186886
|
|
46 7.19186886
|
|
47 7.27176874
|
|
48 8.10350533
|
|
49 8.10350533
|
|
50 8.27949749
|
|
51 8.27949749
|
|
52 8.28238288
|
|
53 8.28238288
|
|
54 8.42223041
|
|
55 8.42223041
|
|
56 8.66239787
|
|
57 8.98967263
|
|
58 9.07947101
|
|
59 9.07947101
|
|
60 9.54404598
|
|
61 9.71297786
|
|
62 9.71297786
|
|
63 9.75518668
|
|
64 9.86423713
|
|
65 9.94905082
|
|
66 9.94905082
|
|
67 10.59460310
|
|
68 12.40482248
|
|
69 22.55429701
|
|
70 25.81276220
|
|
|
|
---------------------------------------
|
|
UHF spin-down orbital energies
|
|
---------------------------------------
|
|
1
|
|
1 -0.50528522
|
|
2 0.09407979
|
|
3 0.22948663
|
|
4 0.38693830
|
|
5 0.44051552
|
|
6 0.44051552
|
|
7 0.67709347
|
|
8 0.70932028
|
|
9 0.70932028
|
|
10 1.01548358
|
|
11 1.12087362
|
|
12 1.25758235
|
|
13 1.71587057
|
|
14 1.71587057
|
|
15 1.85241090
|
|
16 1.92048249
|
|
17 1.92048249
|
|
18 2.06990858
|
|
19 2.06990858
|
|
20 2.20919713
|
|
21 2.20919713
|
|
22 2.38561847
|
|
23 2.38561847
|
|
24 2.43791268
|
|
25 2.93289831
|
|
26 3.07415610
|
|
27 3.07415610
|
|
28 3.18408567
|
|
29 3.21132706
|
|
30 4.33469504
|
|
31 4.40475284
|
|
32 4.40475284
|
|
33 4.41817845
|
|
34 4.61846568
|
|
35 4.61846568
|
|
36 5.58100382
|
|
37 5.63664323
|
|
38 5.63664323
|
|
39 5.88790003
|
|
40 5.88790003
|
|
41 6.16522092
|
|
42 6.16522092
|
|
43 6.29657372
|
|
44 6.29657372
|
|
45 7.19186886
|
|
46 7.19186886
|
|
47 7.27176874
|
|
48 8.10350533
|
|
49 8.10350533
|
|
50 8.27949749
|
|
51 8.27949749
|
|
52 8.28238288
|
|
53 8.28238288
|
|
54 8.42223041
|
|
55 8.42223041
|
|
56 8.66239787
|
|
57 8.98967263
|
|
58 9.07947101
|
|
59 9.07947101
|
|
60 9.54404598
|
|
61 9.71297786
|
|
62 9.71297786
|
|
63 9.75518668
|
|
64 9.86423713
|
|
65 9.94905082
|
|
66 9.94905082
|
|
67 10.59460310
|
|
68 12.40482248
|
|
69 22.55429701
|
|
70 25.81276220
|
|
|
|
Total CPU time for UHF = 11.270 seconds
|
|
|
|
|
|
AO to MO transformation... Please be patient
|
|
|
|
Total CPU time for AO to MO transformation = 15.182 seconds
|
|
|
|
|
|
************************************************
|
|
| Configuration Interaction Singles |
|
|
************************************************
|
|
|
|
|
|
-------------------------------------------------------------
|
|
UCIS calculation: spin-conserved manifold
|
|
-------------------------------------------------------------
|
|
| State | Excitation energy (au) | Excitation energy (eV) |
|
|
-------------------------------------------------------------
|
|
| 1 | 0.188168 | 5.120317 |
|
|
| 2 | 0.384166 | 10.453679 |
|
|
| 3 | 0.428353 | 11.656068 |
|
|
| 4 | 0.515400 | 14.024740 |
|
|
| 5 | 0.527053 | 14.341841 |
|
|
| 6 | 0.527053 | 14.341841 |
|
|
| 7 | 0.559280 | 15.218779 |
|
|
| 8 | 0.650655 | 17.705222 |
|
|
| 9 | 0.650655 | 17.705222 |
|
|
| 10 | 0.663344 | 18.050521 |
|
|
| 11 | 0.806551 | 21.947359 |
|
|
| 12 | 0.848401 | 23.086172 |
|
|
| 13 | 0.848401 | 23.086172 |
|
|
| 14 | 0.872383 | 23.738761 |
|
|
| 15 | 0.893871 | 24.323478 |
|
|
| 16 | 0.893871 | 24.323478 |
|
|
| 17 | 1.170925 | 31.862496 |
|
|
| 18 | 1.201320 | 32.689575 |
|
|
| 19 | 1.210856 | 32.949068 |
|
|
| 20 | 1.297354 | 35.302792 |
|
|
-------------------------------------------------------------
|
|
|
|
---------------------------------------------------------------
|
|
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 1.678575 2.817615 0.721620
|
|
3 0.000000 -0.000000 0.000004 0.000000 0.000000
|
|
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 -0.000000 -0.000000 -0.000000 0.000000 0.000000
|
|
8 -0.905826 0.979130 0.000000 1.779216 0.771770
|
|
9 -0.979130 -0.905826 -0.000000 1.779216 0.771770
|
|
10 -0.000000 -0.000000 0.603023 0.363637 0.160811
|
|
11 0.000000 -0.000000 -0.000002 0.000000 0.000000
|
|
12 0.000000 0.000001 -0.000000 0.000000 0.000000
|
|
13 0.000001 -0.000000 -0.000000 0.000000 0.000000
|
|
14 -0.000000 0.000000 -0.000000 0.000000 0.000000
|
|
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 0.000000 0.000000 0.000000
|
|
19 -0.000000 -0.000000 0.037590 0.001413 0.001141
|
|
20 -0.000000 -0.000000 -0.000000 0.000000 0.000000
|
|
---------------------------------------------------------------
|
|
|
|
-------------------------------------------------------------
|
|
Excitation n. 1: 5.120317 eV f = 0.0000 <S**2> = 2.0000
|
|
-------------------------------------------------------------
|
|
1A -> 2A = -0.642147
|
|
1A -> 4A = 0.288554
|
|
1B -> 2B = -0.642147
|
|
1B -> 4B = -0.288554
|
|
|
|
-------------------------------------------------------------
|
|
Excitation n. 2: 10.453679 eV f = 0.7216 <S**2> = 0.0000
|
|
-------------------------------------------------------------
|
|
1A -> 2A = 0.706740
|
|
1B -> 2B = -0.706740
|
|
|
|
-------------------------------------------------------------
|
|
Excitation n. 3: 11.656068 eV f = 0.0000 <S**2> = 2.0000
|
|
-------------------------------------------------------------
|
|
1A -> 3A = 0.699404
|
|
1B -> 3B = -0.699404
|
|
|
|
-------------------------------------------------------------
|
|
Excitation n. 4: 14.024740 eV f = 0.0000 <S**2> = 0.0000
|
|
-------------------------------------------------------------
|
|
1A -> 3A = -0.706890
|
|
1B -> 3B = -0.706890
|
|
|
|
-------------------------------------------------------------
|
|
Excitation n. 5: 14.341841 eV f = 0.0000 <S**2> = 2.0000
|
|
-------------------------------------------------------------
|
|
1A -> 5A = 0.563018
|
|
1A -> 6A = -0.423913
|
|
1B -> 5B = 0.352777
|
|
1B -> 6B = -0.610114
|
|
|
|
-------------------------------------------------------------
|
|
Excitation n. 6: 14.341841 eV f = 0.0000 <S**2> = 2.0000
|
|
-------------------------------------------------------------
|
|
1A -> 5A = -0.423913
|
|
1A -> 6A = -0.563018
|
|
1B -> 5B = 0.610114
|
|
1B -> 6B = 0.352777
|
|
|
|
-------------------------------------------------------------
|
|
Excitation n. 7: 15.218779 eV f = 0.0000 <S**2> = 2.0000
|
|
-------------------------------------------------------------
|
|
1A -> 2A = 0.295476
|
|
1A -> 4A = 0.634420
|
|
1B -> 2B = 0.295476
|
|
1B -> 4B = -0.634420
|
|
|
|
-------------------------------------------------------------
|
|
Excitation n. 8: 17.705222 eV f = 0.7718 <S**2> = 0.0000
|
|
-------------------------------------------------------------
|
|
1A -> 5A = 0.514174
|
|
1A -> 6A = 0.485302
|
|
1B -> 5B = 0.543874
|
|
1B -> 6B = 0.451767
|
|
|
|
-------------------------------------------------------------
|
|
Excitation n. 9: 17.705222 eV f = 0.7718 <S**2> = 0.0000
|
|
-------------------------------------------------------------
|
|
1A -> 5A = -0.485302
|
|
1A -> 6A = 0.514174
|
|
1B -> 5B = 0.451767
|
|
1B -> 6B = -0.543874
|
|
|
|
-------------------------------------------------------------
|
|
Excitation n. 10: 18.050521 eV f = 0.1608 <S**2> = 0.0000
|
|
-------------------------------------------------------------
|
|
1A -> 4A = -0.706545
|
|
1B -> 4B = -0.706545
|
|
|
|
-------------------------------------------------------------
|
|
Excitation n. 11: 21.947359 eV f = 0.0000 <S**2> = 2.0000
|
|
-------------------------------------------------------------
|
|
1A -> 7A = -0.701232
|
|
1B -> 7B = 0.701232
|
|
|
|
-------------------------------------------------------------
|
|
Excitation n. 12: 23.086172 eV f = 0.0000 <S**2> = 2.0000
|
|
-------------------------------------------------------------
|
|
1A -> 8A = 0.651927
|
|
1A -> 9A = -0.270284
|
|
1B -> 8B = 0.691669
|
|
1B -> 9B = -0.140198
|
|
|
|
-------------------------------------------------------------
|
|
Excitation n. 13: 23.086172 eV f = 0.0000 <S**2> = 2.0000
|
|
-------------------------------------------------------------
|
|
1A -> 8A = -0.270284
|
|
1A -> 9A = -0.651927
|
|
1B -> 8B = -0.140198
|
|
1B -> 9B = -0.691669
|
|
|
|
-------------------------------------------------------------
|
|
Excitation n. 14: 23.738761 eV f = 0.0000 <S**2> = 0.0000
|
|
-------------------------------------------------------------
|
|
1A -> 7A = -0.705290
|
|
1B -> 7B = -0.705290
|
|
|
|
-------------------------------------------------------------
|
|
Excitation n. 15: 24.323478 eV f = 0.0000 <S**2> = 0.0000
|
|
-------------------------------------------------------------
|
|
1A -> 8A = 0.619204
|
|
1A -> 9A = 0.340706
|
|
1B -> 8B = -0.542342
|
|
1B -> 9B = -0.453166
|
|
|
|
-------------------------------------------------------------
|
|
Excitation n. 16: 24.323478 eV f = 0.0000 <S**2> = 0.0000
|
|
-------------------------------------------------------------
|
|
1A -> 8A = -0.340706
|
|
1A -> 9A = 0.619204
|
|
1B -> 8B = 0.453166
|
|
1B -> 9B = -0.542342
|
|
|
|
-------------------------------------------------------------
|
|
Excitation n. 17: 31.862496 eV f = 0.0000 <S**2> = 2.0000
|
|
-------------------------------------------------------------
|
|
1A -> 10A = -0.695412
|
|
1B -> 10B = -0.695412
|
|
|
|
-------------------------------------------------------------
|
|
Excitation n. 18: 32.689575 eV f = 0.0000 <S**2> = 2.0000
|
|
-------------------------------------------------------------
|
|
1A -> 11A = 0.700063
|
|
1B -> 11B = -0.700063
|
|
|
|
-------------------------------------------------------------
|
|
Excitation n. 19: 32.949068 eV f = 0.0011 <S**2> = 0.0000
|
|
-------------------------------------------------------------
|
|
1A -> 10A = -0.705881
|
|
1B -> 10B = 0.705881
|
|
|
|
-------------------------------------------------------------
|
|
Excitation n. 20: 35.302792 eV f = 0.0000 <S**2> = 0.0000
|
|
-------------------------------------------------------------
|
|
1A -> 11A = -0.705268
|
|
1B -> 11B = -0.705268
|
|
|
|
Thomas-Reiche-Kuhn sum rule = 2.427113
|
|
|
|
Total CPU time for CIS = 0.006 seconds
|
|
|
|
Total CPU time for QuAcK = 27.573 seconds
|
|
|