2690 lines
191 KiB
Plaintext
2690 lines
191 KiB
Plaintext
210 significant shell pairs computed in 0.000093 seconds
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0
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Computed Electron repulsion integrals Integrals in parallel in 3.428373 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 2.4566439631
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------------------
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Nuclear repulsion energy = 0.4070593928
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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 = 1.139 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 | -1.0037232466 | -0.5996547170 | 1.000000 |
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| 2 | -1.0420860342 | -0.5358135366 | 0.014676 |
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| 3 | -1.0438698610 | -0.5226856219 | 0.004716 |
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| 4 | -1.0440202408 | -0.5203246752 | 0.003087 |
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| 5 | -1.0440877457 | -0.5203402836 | 0.002886 |
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| 6 | -1.0441519738 | -0.5209243527 | 0.002887 |
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| 7 | -1.0442172248 | -0.5216710455 | 0.002924 |
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| 8 | -1.0442833506 | -0.5224836771 | 0.002942 |
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| 9 | -1.0443498817 | -0.5233364214 | 0.002947 |
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| 10 | -1.0444163013 | -0.5242200380 | 0.002938 |
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| 11 | -1.0444820770 | -0.5251289981 | 0.002918 |
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| 12 | -1.0445466774 | -0.5260583586 | 0.002885 |
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| 13 | -1.0446095890 | -0.5270030349 | 0.002841 |
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| 14 | -1.0446703314 | -0.5279576901 | 0.002785 |
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| 15 | -1.0447284726 | -0.5289167957 | 0.002719 |
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| 16 | -1.0447836411 | -0.5298747428 | 0.002642 |
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| 17 | -1.0448355359 | -0.5308259686 | 0.002556 |
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| 18 | -1.0448839317 | -0.5317650825 | 0.002463 |
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| 19 | -1.0449286819 | -0.5326869851 | 0.002363 |
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| 20 | -1.0449697172 | -0.5335869723 | 0.002258 |
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| 21 | -1.0450070405 | -0.5344608217 | 0.002148 |
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| 22 | -1.0450407206 | -0.5353048568 | 0.002036 |
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| 23 | -1.0450708819 | -0.5361159895 | 0.001923 |
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| 24 | -1.0450976950 | -0.5368917398 | 0.001810 |
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| 25 | -1.0451213651 | -0.5376302347 | 0.001697 |
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| 26 | -1.0451421218 | -0.5383301885 | 0.001586 |
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| 27 | -1.0451602093 | -0.5389908689 | 0.001478 |
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| 28 | -1.0451758772 | -0.5396120500 | 0.001374 |
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| 29 | -1.0451893733 | -0.5401939584 | 0.001273 |
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| 30 | -1.0452009380 | -0.5407372139 | 0.001177 |
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| 31 | -1.0452107992 | -0.5412427684 | 0.001085 |
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| 32 | -1.0452191698 | -0.5417118460 | 0.000999 |
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| 33 | -1.0452262451 | -0.5421458853 | 0.000917 |
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| 34 | -1.0452322023 | -0.5425464861 | 0.000841 |
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| 35 | -1.0452372000 | -0.5429153610 | 0.000769 |
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| 36 | -1.0452413788 | -0.5432542932 | 0.000703 |
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| 37 | -1.0452448624 | -0.5435650994 | 0.000641 |
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| 38 | -1.0452477582 | -0.5438495988 | 0.000584 |
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| 39 | -1.0452501593 | -0.5441095881 | 0.000531 |
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| 40 | -1.0452521456 | -0.5443468206 | 0.000483 |
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| 41 | -1.0452537853 | -0.5445629906 | 0.000439 |
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| 42 | -1.0452551361 | -0.5447597215 | 0.000398 |
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| 43 | -1.0452562471 | -0.5449385575 | 0.000361 |
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| 44 | -1.0452571593 | -0.5451009583 | 0.000327 |
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| 45 | -1.0452579072 | -0.5452482958 | 0.000296 |
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| 46 | -1.0452585196 | -0.5453818533 | 0.000267 |
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| 47 | -1.0452590204 | -0.5455028263 | 0.000242 |
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| 48 | -1.0452594296 | -0.5456123241 | 0.000218 |
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| 49 | -1.0452597635 | -0.5457113724 | 0.000197 |
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| 50 | -1.0452600358 | -0.5458009174 | 0.000178 |
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| 51 | -1.0452602577 | -0.5458818290 | 0.000161 |
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| 52 | -1.0452604383 | -0.5459549055 | 0.000145 |
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| 53 | -1.0452605853 | -0.5460208778 | 0.000131 |
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| 54 | -1.0452607048 | -0.5460804139 | 0.000118 |
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| 55 | -1.0452608019 | -0.5461341232 | 0.000106 |
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| 56 | -1.0452608808 | -0.5461825611 | 0.000096 |
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| 57 | -1.0452609449 | -0.5462262328 | 0.000086 |
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| 58 | -1.0452609969 | -0.5462655972 | 0.000078 |
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| 59 | -1.0452610391 | -0.5463010713 | 0.000070 |
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| 60 | -1.0452610733 | -0.5463330329 | 0.000063 |
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| 61 | -1.0452611011 | -0.5463618245 | 0.000057 |
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| 62 | -1.0452611236 | -0.5463877562 | 0.000051 |
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| 63 | -1.0452611418 | -0.5464111087 | 0.000046 |
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| 64 | -1.0452611566 | -0.5464321356 | 0.000041 |
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| 65 | -1.0452611685 | -0.5464510663 | 0.000037 |
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| 66 | -1.0452611782 | -0.5464681078 | 0.000034 |
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| 67 | -1.0452611861 | -0.5464834472 | 0.000030 |
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| 68 | -1.0452611924 | -0.5464972532 | 0.000027 |
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| 69 | -1.0452611976 | -0.5465096783 | 0.000024 |
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| 70 | -1.0452612018 | -0.5465208596 | 0.000022 |
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| 71 | -1.0452612051 | -0.5465309211 | 0.000020 |
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| 72 | -1.0452612079 | -0.5465399743 | 0.000018 |
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| 73 | -1.0452612101 | -0.5465481200 | 0.000016 |
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| 74 | -1.0452612119 | -0.5465554486 | 0.000014 |
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| 75 | -1.0452612133 | -0.5465620420 | 0.000013 |
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| 76 | -1.0452612145 | -0.5465679736 | 0.000012 |
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| 77 | -1.0452612154 | -0.5465733097 | 0.000010 |
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| 78 | -1.0452612162 | -0.5465781099 | 0.000009 |
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| 79 | -1.0452612168 | -0.5465824279 | 0.000008 |
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| 80 | -1.0452612173 | -0.5465863121 | 0.000008 |
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| 81 | -1.0452612177 | -0.5465898060 | 0.000007 |
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| 82 | -1.0452612181 | -0.5465929486 | 0.000006 |
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| 83 | -1.0452612183 | -0.5465957754 | 0.000006 |
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| 84 | -1.0452612185 | -0.5465983179 | 0.000005 |
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| 85 | -1.0452612187 | -0.5466006048 | 0.000004 |
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| 86 | -1.0452612188 | -0.5466026617 | 0.000004 |
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| 87 | -1.0452612190 | -0.5466045118 | 0.000004 |
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| 88 | -1.0452612191 | -0.5466061757 | 0.000003 |
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| 89 | -1.0452612191 | -0.5466076722 | 0.000003 |
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| 90 | -1.0452612192 | -0.5466090182 | 0.000003 |
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| 91 | -1.0452612192 | -0.5466102288 | 0.000002 |
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| 92 | -1.0452612193 | -0.5466113176 | 0.000002 |
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| 93 | -1.0452612193 | -0.5466122968 | 0.000002 |
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| 94 | -1.0452612193 | -0.5466131775 | 0.000002 |
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| 95 | -1.0452612194 | -0.5466139695 | 0.000002 |
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| 96 | -1.0452612194 | -0.5466146819 | 0.000001 |
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| 97 | -1.0452612194 | -0.5466153225 | 0.000001 |
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| 98 | -1.0452612194 | -0.5466158987 | 0.000001 |
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| 99 | -1.0452612194 | -0.5466164169 | 0.000001 |
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| 100 | -1.0452612194 | -0.5466168829 | 0.000001 |
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| 101 | -1.0452612194 | -0.5466173021 | 0.000001 |
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| 102 | -1.0452612194 | -0.5466176790 | 0.000001 |
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| 103 | -1.0452612194 | -0.5466180180 | 0.000001 |
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| 104 | -1.0452612194 | -0.5466183229 | 0.000001 |
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| 105 | -1.0452612194 | -0.5466185971 | 0.000001 |
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| 106 | -1.0452612194 | -0.5466188437 | 0.000000 |
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| 107 | -1.0452612194 | -0.5466190654 | 0.000000 |
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| 108 | -1.0452612194 | -0.5466192649 | 0.000000 |
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| 109 | -1.0452612194 | -0.5466194442 | 0.000000 |
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| 110 | -1.0452612194 | -0.5466196055 | 0.000000 |
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| 111 | -1.0452612194 | -0.5466197506 | 0.000000 |
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| 112 | -1.0452612194 | -0.5466198811 | 0.000000 |
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| 113 | -1.0452612194 | -0.5466199984 | 0.000000 |
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| 114 | -1.0452612194 | -0.5466201039 | 0.000000 |
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| 115 | -1.0452612194 | -0.5466201988 | 0.000000 |
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| 116 | -1.0452612194 | -0.5466202842 | 0.000000 |
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| 117 | -1.0452612194 | -0.5466203609 | 0.000000 |
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| 118 | -1.0452612194 | -0.5466204300 | 0.000000 |
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| 119 | -1.0452612194 | -0.5466204920 | 0.000000 |
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| 120 | -1.0452612194 | -0.5466205479 | 0.000000 |
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| 121 | -1.0452612194 | -0.5466205981 | 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: -1.9296630120 au
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One-electron a energy: -0.9648315060 au
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One-electron b energy: -0.9648315060 au
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Kinetic energy: 0.8470267978 au
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Kinetic a energy: 0.4235133989 au
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Kinetic b energy: 0.4235133989 au
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Potential energy: -2.7766898098 au
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Potential a energy: -1.3883449049 au
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Potential b energy: -1.3883449049 au
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-------------------------------------------------
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Two-electron energy: 0.4773423997 au
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Two-electron aa energy: 0.0000000000 au
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Two-electron ab energy: 0.4773423997 au
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Two-electron bb energy: 0.0000000000 au
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Hartree energy: 1.0239629978 au
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Hartree aa energy: 0.2733102990 au
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Hartree ab energy: 0.4773423997 au
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Hartree bb energy: 0.2733102990 au
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Exchange energy: -0.5466205981 au
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Exchange a energy: -0.2733102990 au
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Exchange b energy: -0.2733102990 au
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-------------------------------------------------
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Electronic energy: -1.4523206123 au
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Nuclear repulsion: 0.4070593928 au
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UHF energy: -1.0452612194 au
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-------------------------------------------------
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UHF HOMO a energy: -13.265254 eV
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UHF LUMO a energy: 1.988416 eV
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UHF HOMOa-LUMOa gap: 15.253670 eV
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-------------------------------------------------
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UHF HOMO b energy: -13.265254 eV
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UHF LUMO b energy: 1.988416 eV
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UHF HOMOb-LUMOb gap : 15.253670 eV
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-------------------------------------------------
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S (exact) : 1.000000
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S : 1.380160
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<S**2> (exact) : 0.000000
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<S**2> : 0.226210
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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 -0.84673795 0.43146703 -0.09575267 0.17547157 0.00000000
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2 0.01724331 0.02852507 -0.22650425 -0.17190748 0.00000000
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3 0.03192149 -0.30047706 2.10358024 1.57732336 0.00000000
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|
4 0.00826124 1.01976222 -1.67111998 -2.12121645 0.00000000
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|
5 0.00000000 0.00000000 0.00000000 0.00000000 -0.50238773
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|
6 0.00000000 0.00000000 0.00000000 0.00000000 0.01101528
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|
7 -0.00423206 0.02059680 0.02230252 -0.15759933 0.00000000
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|
8 0.00000000 0.00000000 0.00000000 0.00000000 1.80965974
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|
9 0.00000000 0.00000000 0.00000000 0.00000000 -0.03967835
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|
10 0.00674785 -0.09796973 -0.07054561 0.56877595 0.00000000
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|
11 0.00000000 0.00000000 0.00000000 0.00000000 -0.97559420
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|
12 0.00000000 0.00000000 0.00000000 0.00000000 0.02139074
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|
13 -0.02016683 -0.00682597 0.02955850 -0.33014947 0.00000000
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|
14 -0.00088871 0.00280918 -0.01941815 -0.01026078 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 -0.00370428
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|
17 -0.00088871 0.00280918 -0.01941815 -0.01026078 0.00000000
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|
18 0.00000000 0.00000000 0.00000000 0.00000000 0.00008122
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|
19 -0.00134885 0.00244585 -0.01715513 -0.01031793 0.00000000
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|
20 -0.00015442 0.03394017 -0.23233654 -0.15207891 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 0.01282599
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23 -0.00015442 0.03394017 -0.23233654 -0.15207891 0.00000000
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24 0.00000000 0.00000000 0.00000000 0.00000000 -0.00028122
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25 -0.00411103 0.03143351 -0.22329779 -0.15881575 0.00000000
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26 0.00000000 0.00000000 0.00000000 0.00000000 -0.72944424
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27 0.00000000 0.00000000 0.00000000 0.00000000 0.00715260
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28 -0.00198731 0.01490722 0.01003695 -0.09985642 0.00000000
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29 0.00000000 0.00000000 0.00000000 0.00000000 -0.32621738
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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 -0.33208492
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32 0.00000000 0.00000000 0.00000000 0.00000000 0.01599369
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33 -0.00198731 0.01490722 0.01003695 -0.09985642 0.00000000
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34 0.00000000 0.00000000 0.00000000 0.00000000 0.00728125
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|
35 -0.00532964 0.03614330 0.03372100 -0.23496292 0.00000000
|
|
36 -0.44300179 -0.66770398 -0.10375786 -0.17411385 0.00000000
|
|
37 0.02669024 -0.03286649 -0.16511832 0.30004137 0.00000000
|
|
38 0.07014116 0.63638851 1.40287865 -2.38636794 0.00000000
|
|
39 0.04688952 -1.28769546 -0.59456504 2.53183472 0.00000000
|
|
40 0.00000000 0.00000000 0.00000000 0.00000000 -0.44603691
|
|
41 0.00000000 0.00000000 0.00000000 0.00000000 0.00977974
|
|
42 0.00585178 0.03105119 -0.06561306 -0.11612306 0.00000000
|
|
43 0.00000000 0.00000000 0.00000000 0.00000000 1.61320491
|
|
44 0.00000000 0.00000000 0.00000000 0.00000000 -0.03537091
|
|
45 -0.00565346 -0.12706708 0.23399218 0.42806168 0.00000000
|
|
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6 7 8 9 10
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38 0.00000000 -1.23855478 0.00000000 0.00000000 2.39070994
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39 0.00000000 0.40777471 0.00000000 0.00000000 1.00280959
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44 1.61320491 0.00000000 0.22298911 -2.42775271 0.00000000
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47 -0.81676290 0.00000000 -0.13776888 1.49993322 0.00000000
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48 0.00000000 -1.08078314 0.00000000 0.00000000 -3.29178897
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49 0.00000000 0.00635547 0.00000000 0.00000000 0.01239126
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50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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51 0.00008927 0.00000000 0.00314913 0.00028925 0.00000000
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52 0.00000000 0.00635547 0.00000000 0.00000000 0.01239126
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53 0.00407139 0.00000000 -0.00028925 0.00314913 0.00000000
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61 -0.01422371 0.00000000 0.96396396 0.08854010 0.00000000
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64 -0.00636104 0.00000000 0.43109779 0.03959634 0.00000000
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11 12 13 14 15
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1 -2.31998176 1.44378526 0.00000000 0.00000000 0.46135972
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2 -1.23988747 1.03463029 0.00000000 0.00000000 0.11818137
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3 6.03530297 -5.71016426 0.00000000 0.00000000 -0.96047172
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4 -0.46400089 0.73378272 0.00000000 0.00000000 0.09555830
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5 0.00000000 0.00000000 -1.40662408 0.55604359 0.00000000
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6 0.00000000 0.00000000 0.55604359 1.40662408 0.00000000
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7 0.27145942 0.03850025 0.00000000 0.00000000 1.48033332
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9 0.00000000 0.00000000 -2.11029267 -5.33840972 0.00000000
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13 0.69572486 -1.28819508 0.00000000 0.00000000 1.29471102
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19 -0.04998042 0.04427509 0.00000000 0.00000000 0.03156684
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22 0.00000000 0.00000000 0.19060079 -0.07534518 0.00000000
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23 -0.86662478 0.65019113 0.00000000 0.00000000 0.11016913
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24 0.00000000 0.00000000 -0.07534518 -0.19060079 0.00000000
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25 -0.81459483 0.46312809 0.00000000 0.00000000 0.13758046
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26 0.00000000 0.00000000 -2.07441626 0.82002425 0.00000000
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27 0.00000000 0.00000000 0.36672599 0.92770716 0.00000000
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28 0.16367289 0.02721037 0.00000000 0.00000000 0.96095862
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29 0.00000000 0.00000000 -0.92770716 0.36672599 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 -0.94807353 0.37477689 0.00000000
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32 0.00000000 0.00000000 0.82002425 2.07441626 0.00000000
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33 0.16367289 0.02721037 0.00000000 0.00000000 0.96095862
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34 0.00000000 0.00000000 0.37477689 0.94807353 0.00000000
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35 0.41108571 0.06953274 0.00000000 0.00000000 2.19029034
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36 -1.54117334 -2.34200503 0.00000000 0.00000000 0.51480519
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37 -0.64205761 -1.45636780 0.00000000 0.00000000 0.15414410
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38 2.70536062 7.67539133 0.00000000 0.00000000 -1.15750521
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39 -0.14552711 -0.84099263 0.00000000 0.00000000 0.06211131
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40 0.00000000 0.00000000 -1.24289905 0.49132249 0.00000000
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41 0.00000000 0.00000000 0.49132249 1.24289905 0.00000000
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42 -0.17765447 -0.09322302 0.00000000 0.00000000 -1.43113757
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43 0.00000000 0.00000000 4.70210359 -1.85875855 0.00000000
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44 0.00000000 0.00000000 -1.85875855 -4.70210359 0.00000000
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45 0.67313506 0.36549734 0.00000000 0.00000000 5.42105647
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46 0.00000000 0.00000000 -0.84247900 0.33303500 0.00000000
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47 0.00000000 0.00000000 0.33303500 0.84247900 0.00000000
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48 0.27345209 -1.41378848 0.00000000 0.00000000 -1.15263737
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49 -0.03791321 -0.03834315 0.00000000 0.00000000 0.00464530
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51 0.00000000 0.00000000 0.02801685 -0.01107516 0.00000000
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52 -0.03791321 -0.03834315 0.00000000 0.00000000 0.00464530
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53 0.00000000 0.00000000 -0.01107516 -0.02801685 0.00000000
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54 -0.02305596 -0.06161670 0.00000000 0.00000000 0.03498441
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56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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57 0.00000000 0.00000000 -0.19374593 0.07658847 0.00000000
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58 -0.49585259 -0.97296970 0.00000000 0.00000000 0.13458322
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59 0.00000000 0.00000000 0.07658847 0.19374593 0.00000000
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60 -0.55641670 -0.78561732 0.00000000 0.00000000 0.13394097
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61 0.00000000 0.00000000 -1.83293841 0.72456718 0.00000000
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62 0.00000000 0.00000000 0.32403629 0.81971498 0.00000000
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63 -0.10566178 -0.05326747 0.00000000 0.00000000 -0.92881801
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64 0.00000000 0.00000000 -0.81971498 0.32403629 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 -0.84022905 0.33214558 0.00000000
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67 0.00000000 0.00000000 0.72456718 1.83293841 0.00000000
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68 -0.10566178 -0.05326747 0.00000000 0.00000000 -0.92881801
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69 0.00000000 0.00000000 0.33214558 0.84022905 0.00000000
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70 -0.27585770 -0.13045176 0.00000000 0.00000000 -2.11453321
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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 -1.56283183 0.52452741 -0.50652876
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6 0.00000000 0.00000000 -0.52452741 -1.56283183 0.04867709
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7 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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8 0.00000000 0.00000000 5.95747725 -1.99948582 1.89455314
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9 0.00000000 0.00000000 1.99948582 5.95747725 -0.18206533
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10 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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11 0.00000000 0.00000000 -1.36538890 0.45826037 -0.21265925
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12 0.00000000 0.00000000 -0.45826037 -1.36538890 0.02043642
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13 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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14 -0.08973149 0.00010556 0.00000000 0.00000000 0.00000000
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15 0.00012190 0.10361300 0.00000000 0.00000000 0.00000000
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16 0.00000000 0.00000000 0.02081339 -0.00698552 0.07929327
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17 0.08973149 -0.00010556 0.00000000 0.00000000 0.00000000
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18 0.00000000 0.00000000 0.00698552 0.02081339 -0.00762003
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19 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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20 0.63807493 -0.00075066 0.00000000 0.00000000 0.00000000
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21 -0.00086679 -0.73678547 0.00000000 0.00000000 0.00000000
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22 0.00000000 0.00000000 -0.17097923 0.05738512 -0.61878948
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23 -0.63807493 0.00075066 0.00000000 0.00000000 0.00000000
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24 0.00000000 0.00000000 -0.05738512 -0.17097923 0.05946527
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25 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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26 0.00000000 0.00000000 -2.29699529 0.77093194 -0.76351874
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27 0.00000000 0.00000000 -0.34477125 -1.02724752 0.03281370
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28 0.00452547 -0.00000532 0.00000000 0.00000000 0.00000000
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29 0.00000000 0.00000000 -1.02724752 0.34477125 -0.34145596
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30 -0.00000615 -0.00522556 0.00000000 0.00000000 0.00000000
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31 0.00000000 0.00000000 -1.02166482 0.34289754 -0.30612590
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32 0.00000000 0.00000000 -0.77093194 -2.29699529 0.07337366
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33 -0.00452547 0.00000532 0.00000000 0.00000000 0.00000000
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34 0.00000000 0.00000000 -0.34289754 -1.02166482 0.02941850
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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 1.59189595 -0.53428209 -0.85481807
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41 0.00000000 0.00000000 0.53428209 1.59189595 0.08214746
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42 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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43 0.00000000 0.00000000 -6.05528043 2.03231114 3.21564697
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44 0.00000000 0.00000000 -2.03231114 -6.05528043 -0.30902159
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45 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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46 0.00000000 0.00000000 1.39122234 -0.46693075 -0.49312080
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47 0.00000000 0.00000000 0.46693075 1.39122234 0.04738859
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48 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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49 -0.08522639 0.00010026 0.00000000 0.00000000 0.00000000
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50 0.00011578 0.09841095 0.00000000 0.00000000 0.00000000
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51 0.00000000 0.00000000 0.00222474 -0.00074668 -0.08051656
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52 0.08522639 -0.00010026 0.00000000 0.00000000 0.00000000
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53 0.00000000 0.00000000 0.00074668 0.00222474 0.00773759
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54 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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55 0.59631393 -0.00070153 0.00000000 0.00000000 0.00000000
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57 0.00000000 0.00000000 -0.02719327 0.00912677 0.61967521
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59 0.00000000 0.00000000 -0.00912677 -0.02719327 -0.05955039
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60 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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61 0.00000000 0.00000000 2.33580572 -0.78395774 -1.27457257
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62 0.00000000 0.00000000 0.35059656 1.04460407 0.05477723
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63 -0.00518614 0.00000610 0.00000000 0.00000000 0.00000000
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64 0.00000000 0.00000000 1.04460407 -0.35059656 -0.57000618
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65 0.00000705 0.00598844 0.00000000 0.00000000 0.00000000
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66 0.00000000 0.00000000 1.04785955 -0.35168919 -0.53465866
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67 0.00000000 0.00000000 0.78395774 2.33580572 0.12248560
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68 0.00518614 -0.00000610 0.00000000 0.00000000 0.00000000
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69 0.00000000 0.00000000 0.35168919 1.04785955 0.05138035
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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 0.07576165 0.35751508
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2 0.00000000 0.00000000 0.00000000 -0.26851861 0.48078347
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3 0.00000000 0.00000000 0.00000000 1.43379122 -1.03489255
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4 0.00000000 0.00000000 0.00000000 0.85408778 -0.03567120
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5 -0.04867709 0.00000000 0.00000000 0.00000000 0.00000000
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6 -0.50652876 0.00000000 0.00000000 0.00000000 0.00000000
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7 0.00000000 0.00000000 0.00000000 1.42042043 -0.81099537
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8 0.18206533 0.00000000 0.00000000 0.00000000 0.00000000
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9 1.89455314 0.00000000 0.00000000 0.00000000 0.00000000
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10 0.00000000 0.00000000 0.00000000 -5.59023453 2.98512967
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23 0.00000000 -0.69246283 -0.00049842 -0.09979602 0.73318087
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28 0.00000000 -0.01491395 -0.00001073 0.91564963 -0.54972955
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30 0.00000000 0.00001240 -0.01722114 0.00000000 0.00000000
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31 -0.02941850 0.00000000 0.00000000 0.00000000 0.00000000
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32 -0.76351874 0.00000000 0.00000000 0.00000000 0.00000000
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33 0.00000000 0.01491395 0.00001073 0.91564963 -0.54972955
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34 -0.30612590 0.00000000 0.00000000 0.00000000 0.00000000
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35 0.00000000 0.00000000 0.00000000 2.16836864 -1.09207602
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36 0.00000000 0.00000000 0.00000000 -0.07326788 0.34298960
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41 42 43 44 45
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28 0.00000000 0.00000000 1.89567947 -1.45326306 0.00000000
|
|
29 1.09275636 -1.31648658 0.00000000 0.00000000 1.34965069
|
|
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
31 1.07214948 -1.29166067 0.00000000 0.00000000 1.39883738
|
|
32 -2.94375349 -2.44347749 0.00000000 0.00000000 1.69311892
|
|
33 0.00000000 0.00000000 1.89567947 -1.45326306 0.00000000
|
|
34 -1.29166067 -1.07214948 0.00000000 0.00000000 0.78478069
|
|
35 0.00000000 0.00000000 3.75513734 -2.14073877 0.00000000
|
|
36 0.00000000 0.00000000 -1.70124570 -8.84558870 0.00000000
|
|
37 0.00000000 0.00000000 0.44399291 1.28449739 0.00000000
|
|
38 0.00000000 0.00000000 0.91792795 6.05072312 0.00000000
|
|
39 0.00000000 0.00000000 0.51274086 2.22891914 0.00000000
|
|
40 0.52823156 -0.63638135 0.00000000 0.00000000 -1.00234842
|
|
41 -0.63638135 -0.52823156 0.00000000 0.00000000 -0.56234105
|
|
42 0.00000000 0.00000000 -1.09869721 -2.08089697 0.00000000
|
|
43 -3.61195148 4.35146008 0.00000000 0.00000000 6.35433424
|
|
44 4.35146008 3.61195148 0.00000000 0.00000000 3.56493105
|
|
45 0.00000000 0.00000000 6.45371374 7.88243532 0.00000000
|
|
46 0.24096875 -0.29030453 0.00000000 0.00000000 -0.54719110
|
|
47 -0.29030453 -0.24096875 0.00000000 0.00000000 -0.30698708
|
|
48 0.00000000 0.00000000 -0.50261205 -0.01163712 0.00000000
|
|
49 0.00000000 0.00000000 0.13757976 0.50416367 0.00000000
|
|
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
51 -0.00809972 0.00975805 0.00000000 0.00000000 -0.02509256
|
|
52 0.00000000 0.00000000 0.13757976 0.50416367 0.00000000
|
|
53 0.00975805 0.00809972 0.00000000 0.00000000 -0.01407751
|
|
54 0.00000000 0.00000000 0.08763770 0.42442202 0.00000000
|
|
55 0.00000000 0.00000000 -0.08091456 -0.62884973 0.00000000
|
|
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
57 -0.00614907 0.00740803 0.00000000 0.00000000 0.02119915
|
|
58 0.00000000 0.00000000 -0.08091456 -0.62884973 0.00000000
|
|
59 0.00740803 0.00614907 0.00000000 0.00000000 0.01189322
|
|
60 0.00000000 0.00000000 -0.04260397 -2.30247559 0.00000000
|
|
61 2.06007013 -2.48184756 0.00000000 0.00000000 -3.49632021
|
|
62 -1.10991597 -0.92129137 0.00000000 0.00000000 -0.87721748
|
|
63 0.00000000 0.00000000 -1.74185974 -1.69226470 0.00000000
|
|
64 0.92129137 -1.10991597 0.00000000 0.00000000 -1.56360193
|
|
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
66 0.89433114 -1.07743592 0.00000000 0.00000000 -1.60792501
|
|
67 -2.48184756 -2.06007013 0.00000000 0.00000000 -1.96151792
|
|
68 0.00000000 0.00000000 -1.74185974 -1.69226470 0.00000000
|
|
69 -1.07743592 -0.89433114 0.00000000 0.00000000 -0.90208377
|
|
70 0.00000000 0.00000000 -3.49822314 -2.67773949 0.00000000
|
|
66 67 68 69 70
|
|
1 0.00000000 8.68261799 -0.61764390 -54.61371554 -57.35203284
|
|
2 0.00000000 -2.19758161 0.24135099 26.59928014 27.38708960
|
|
3 0.00000000 -5.46491852 -0.16035408 31.95308246 34.77687830
|
|
4 0.00000000 -2.36027461 -0.09399226 15.47746573 15.88811044
|
|
5 0.49444255 0.00000000 0.00000000 0.00000000 0.00000000
|
|
6 -0.88132229 0.00000000 0.00000000 0.00000000 0.00000000
|
|
7 0.00000000 -0.07798916 0.96087559 0.11327300 0.64000853
|
|
8 -3.09347312 0.00000000 0.00000000 0.00000000 0.00000000
|
|
9 5.51398102 0.00000000 0.00000000 0.00000000 0.00000000
|
|
10 0.00000000 -0.68852693 -0.95998176 -0.20784536 -2.70410799
|
|
11 0.27477721 0.00000000 0.00000000 0.00000000 0.00000000
|
|
12 -0.48977840 0.00000000 0.00000000 0.00000000 0.00000000
|
|
13 0.00000000 0.17937408 -1.19520354 -0.05215486 0.60884810
|
|
14 0.00000000 -0.14813451 -0.09192633 -3.53060355 -3.67540773
|
|
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
16 -0.01463871 0.00000000 0.00000000 0.00000000 0.00000000
|
|
17 0.00000000 -0.14813451 -0.09192633 -3.53060355 -3.67540773
|
|
18 0.02609286 0.00000000 0.00000000 0.00000000 0.00000000
|
|
19 0.00000000 -0.79183091 -0.30887022 -3.52403462 -3.58994765
|
|
20 0.00000000 0.34995023 -0.04350219 -3.27417378 -3.56417335
|
|
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
22 0.01091128 0.00000000 0.00000000 0.00000000 0.00000000
|
|
23 0.00000000 0.34995023 -0.04350219 -3.27417378 -3.56417335
|
|
24 -0.01944888 0.00000000 0.00000000 0.00000000 0.00000000
|
|
25 0.00000000 0.79369448 -2.18336346 -3.31301185 -3.64960262
|
|
26 1.69311892 0.00000000 0.00000000 0.00000000 0.00000000
|
|
27 -1.34965069 0.00000000 0.00000000 0.00000000 0.00000000
|
|
28 0.00000000 -0.01084235 0.18208891 0.15467329 0.46519342
|
|
29 0.75718580 0.00000000 0.00000000 0.00000000 0.00000000
|
|
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
31 0.78478069 0.00000000 0.00000000 0.00000000 0.00000000
|
|
32 -3.01791069 0.00000000 0.00000000 0.00000000 0.00000000
|
|
33 0.00000000 -0.01084235 0.18208891 0.15467329 0.46519342
|
|
34 -1.39883738 0.00000000 0.00000000 0.00000000 0.00000000
|
|
35 0.00000000 0.52662623 -1.57929925 0.03500397 1.35742867
|
|
36 0.00000000 9.44128324 0.59160058 -54.40909182 57.54836276
|
|
37 0.00000000 -2.31368415 -0.23430385 26.50121117 -27.48228072
|
|
38 0.00000000 -5.97393594 0.17513697 31.82864798 -34.89147484
|
|
39 0.00000000 -2.55116227 0.10145987 15.42081751 -15.94378896
|
|
40 -0.56234105 0.00000000 0.00000000 0.00000000 0.00000000
|
|
41 1.00234842 0.00000000 0.00000000 0.00000000 0.00000000
|
|
42 0.00000000 0.20618518 0.95276958 -0.11105816 0.64029036
|
|
43 3.56493105 0.00000000 0.00000000 0.00000000 0.00000000
|
|
44 -6.35433424 0.00000000 0.00000000 0.00000000 0.00000000
|
|
45 0.00000000 0.23335267 -0.89742538 0.19827968 -2.70448929
|
|
46 -0.30698708 0.00000000 0.00000000 0.00000000 0.00000000
|
|
47 0.54719110 0.00000000 0.00000000 0.00000000 0.00000000
|
|
48 0.00000000 -0.18759647 -1.19950290 0.05444636 0.60860590
|
|
49 0.00000000 -0.18854594 0.09265957 -3.51739267 3.68797239
|
|
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
51 -0.01407751 0.00000000 0.00000000 0.00000000 0.00000000
|
|
52 0.00000000 -0.18854594 0.09265957 -3.51739267 3.68797239
|
|
53 0.02509256 0.00000000 0.00000000 0.00000000 0.00000000
|
|
54 0.00000000 -0.83587455 0.31064443 -3.51115300 3.60242976
|
|
55 0.00000000 0.39864533 0.04258889 -3.26129154 3.57576878
|
|
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
57 0.01189322 0.00000000 0.00000000 0.00000000 0.00000000
|
|
58 0.00000000 0.39864533 0.04258889 -3.26129154 3.57576878
|
|
59 -0.02119915 0.00000000 0.00000000 0.00000000 0.00000000
|
|
60 0.00000000 0.95973120 2.18141799 -3.30006751 3.66139125
|
|
61 -1.96151792 0.00000000 0.00000000 0.00000000 0.00000000
|
|
62 1.56360193 0.00000000 0.00000000 0.00000000 0.00000000
|
|
63 0.00000000 0.10531732 0.16551799 -0.15304214 0.46566727
|
|
64 -0.87721748 0.00000000 0.00000000 0.00000000 0.00000000
|
|
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
66 -0.90208377 0.00000000 0.00000000 0.00000000 0.00000000
|
|
67 3.49632021 0.00000000 0.00000000 0.00000000 0.00000000
|
|
68 0.00000000 0.10531732 0.16551799 -0.15304214 0.46566727
|
|
69 1.60792501 0.00000000 0.00000000 0.00000000 0.00000000
|
|
70 0.00000000 -0.38552762 -1.61436337 -0.02997380 1.35739915
|
|
|
|
-----------------------------------------
|
|
UHF spin-down orbital coefficients
|
|
-----------------------------------------
|
|
1 2 3 4 5
|
|
1 0.44300179 -0.66770398 -0.10375786 -0.17411385 0.00000000
|
|
2 -0.02669024 -0.03286649 -0.16511832 0.30004137 0.00000000
|
|
3 -0.07014116 0.63638851 1.40287865 -2.38636794 0.00000000
|
|
4 -0.04688952 -1.28769546 -0.59456504 2.53183472 0.00000000
|
|
5 0.00000000 0.00000000 0.00000000 0.00000000 -0.07792587
|
|
6 0.00000000 0.00000000 0.00000000 0.00000000 0.43928593
|
|
7 0.00585178 -0.03105119 0.06561306 0.11612306 0.00000000
|
|
8 0.00000000 0.00000000 0.00000000 0.00000000 0.28183855
|
|
9 0.00000000 0.00000000 0.00000000 0.00000000 -1.58878828
|
|
10 -0.00565346 0.12706708 -0.23399218 -0.42806168 0.00000000
|
|
11 0.00000000 0.00000000 0.00000000 0.00000000 -0.14269438
|
|
12 0.00000000 0.00000000 0.00000000 0.00000000 0.80440080
|
|
13 0.02489369 -0.03579592 0.09785877 0.24616983 0.00000000
|
|
14 0.00093892 -0.00653238 -0.01400465 0.01737104 0.00000000
|
|
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
16 0.00000000 0.00000000 0.00000000 0.00000000 -0.00071130
|
|
17 0.00093892 -0.00653238 -0.01400465 0.01737104 0.00000000
|
|
18 0.00000000 0.00000000 0.00000000 0.00000000 0.00400977
|
|
19 0.00175488 -0.00629169 -0.01176932 0.01594997 0.00000000
|
|
20 0.00023391 -0.06626397 -0.16283515 0.24943291 0.00000000
|
|
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
22 0.00000000 0.00000000 0.00000000 0.00000000 0.00248649
|
|
23 0.00023391 -0.06626397 -0.16283515 0.24943291 0.00000000
|
|
24 0.00000000 0.00000000 0.00000000 0.00000000 -0.01401690
|
|
25 0.00479286 -0.06482646 -0.15411929 0.25013977 0.00000000
|
|
26 0.00000000 0.00000000 0.00000000 0.00000000 -0.11333581
|
|
27 0.00000000 0.00000000 0.00000000 0.00000000 0.28572469
|
|
28 0.00235558 -0.02151689 0.03827840 0.07572742 0.00000000
|
|
29 0.00000000 0.00000000 0.00000000 0.00000000 -0.05068531
|
|
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
31 0.00000000 0.00000000 0.00000000 0.00000000 -0.05174139
|
|
32 0.00000000 0.00000000 0.00000000 0.00000000 0.63889983
|
|
33 0.00235558 -0.02151689 0.03827840 0.07572742 0.00000000
|
|
34 0.00000000 0.00000000 0.00000000 0.00000000 0.29167803
|
|
35 0.00604884 -0.04958386 0.09965855 0.17413435 0.00000000
|
|
36 0.84673795 0.43146703 -0.09575267 0.17547157 0.00000000
|
|
37 -0.01724331 0.02852507 -0.22650425 -0.17190748 0.00000000
|
|
38 -0.03192149 -0.30047706 2.10358024 1.57732336 0.00000000
|
|
39 -0.00826124 1.01976222 -1.67111998 -2.12121645 0.00000000
|
|
40 0.00000000 0.00000000 0.00000000 0.00000000 -0.08777077
|
|
41 0.00000000 0.00000000 0.00000000 0.00000000 0.49478386
|
|
42 -0.00423206 -0.02059680 -0.02230252 0.15759933 0.00000000
|
|
43 0.00000000 0.00000000 0.00000000 0.00000000 0.31616063
|
|
44 0.00000000 0.00000000 0.00000000 0.00000000 -1.78226967
|
|
45 0.00674785 0.09796973 0.07054561 -0.56877595 0.00000000
|
|
46 0.00000000 0.00000000 0.00000000 0.00000000 -0.17044335
|
|
47 0.00000000 0.00000000 0.00000000 0.00000000 0.96082812
|
|
48 -0.02016683 0.00682597 -0.02955850 0.33014947 0.00000000
|
|
49 0.00088871 0.00280918 -0.01941815 -0.01026078 0.00000000
|
|
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
51 0.00000000 0.00000000 0.00000000 0.00000000 0.00064716
|
|
52 0.00088871 0.00280918 -0.01941815 -0.01026078 0.00000000
|
|
53 0.00000000 0.00000000 0.00000000 0.00000000 -0.00364822
|
|
54 0.00134885 0.00244585 -0.01715513 -0.01031793 0.00000000
|
|
55 0.00015442 0.03394017 -0.23233654 -0.15207891 0.00000000
|
|
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
57 0.00000000 0.00000000 0.00000000 0.00000000 -0.00224079
|
|
58 0.00015442 0.03394017 -0.23233654 -0.15207891 0.00000000
|
|
59 0.00000000 0.00000000 0.00000000 0.00000000 0.01263186
|
|
60 0.00411103 0.03143351 -0.22329779 -0.15881575 0.00000000
|
|
61 0.00000000 0.00000000 0.00000000 0.00000000 -0.12743918
|
|
62 0.00000000 0.00000000 0.00000000 0.00000000 0.32127992
|
|
63 -0.00198731 -0.01490722 -0.01003695 0.09985642 0.00000000
|
|
64 0.00000000 0.00000000 0.00000000 0.00000000 -0.05699253
|
|
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
66 0.00000000 0.00000000 0.00000000 0.00000000 -0.05801763
|
|
67 0.00000000 0.00000000 0.00000000 0.00000000 0.71840375
|
|
68 -0.00198731 -0.01490722 -0.01003695 0.09985642 0.00000000
|
|
69 0.00000000 0.00000000 0.00000000 0.00000000 0.32705866
|
|
70 -0.00532964 -0.03614330 -0.03372100 0.23496292 0.00000000
|
|
6 7 8 9 10
|
|
1 0.00000000 0.14200019 0.00000000 0.00000000 -0.37683086
|
|
2 0.00000000 0.09687905 0.00000000 0.00000000 0.25809201
|
|
3 0.00000000 -1.23855478 0.00000000 0.00000000 -2.39070994
|
|
4 0.00000000 0.40777471 0.00000000 0.00000000 -1.00280959
|
|
5 0.43928593 0.00000000 -0.21397467 0.63202022 0.00000000
|
|
6 0.07792587 0.00000000 -0.63202022 -0.21397467 0.00000000
|
|
7 0.00000000 0.56321331 0.00000000 0.00000000 -0.74389879
|
|
8 -1.58878828 0.00000000 0.78180163 -2.30921926 0.00000000
|
|
9 -0.28183855 0.00000000 2.30921926 0.78180163 0.00000000
|
|
10 0.00000000 -2.02625348 0.00000000 0.00000000 2.80591275
|
|
11 0.80440080 0.00000000 -0.48301881 1.42669995 0.00000000
|
|
12 0.14269438 0.00000000 -1.42669995 -0.48301881 0.00000000
|
|
13 0.00000000 1.08078314 0.00000000 0.00000000 -3.29178897
|
|
14 0.00000000 0.00635547 0.00000000 0.00000000 -0.01239126
|
|
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
16 0.00400977 0.00000000 0.00101410 -0.00299538 0.00000000
|
|
17 0.00000000 0.00635547 0.00000000 0.00000000 -0.01239126
|
|
18 0.00071130 0.00000000 0.00299538 0.00101410 0.00000000
|
|
19 0.00000000 0.01917107 0.00000000 0.00000000 0.03172564
|
|
20 0.00000000 0.10153943 0.00000000 0.00000000 0.13668182
|
|
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
22 -0.01401690 0.00000000 -0.00334416 0.00987769 0.00000000
|
|
23 0.00000000 0.10153943 0.00000000 0.00000000 0.13668182
|
|
24 -0.00248649 0.00000000 -0.00987769 -0.00334416 0.00000000
|
|
25 0.00000000 0.10062283 0.00000000 0.00000000 -0.13162224
|
|
26 0.63889983 0.00000000 -0.31042231 0.91689905 0.00000000
|
|
27 0.05068531 0.00000000 -0.41004972 -0.13882508 0.00000000
|
|
28 0.00000000 0.35962333 0.00000000 0.00000000 -0.47337182
|
|
29 0.28572469 0.00000000 -0.13882508 0.41004972 0.00000000
|
|
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
31 0.29167803 0.00000000 -0.13843990 0.40891203 0.00000000
|
|
32 0.11333581 0.00000000 -0.91689905 -0.31042231 0.00000000
|
|
33 0.00000000 0.35962333 0.00000000 0.00000000 -0.47337182
|
|
34 0.05174139 0.00000000 -0.40891203 -0.13843990 0.00000000
|
|
35 0.00000000 0.81631390 0.00000000 0.00000000 -1.10373309
|
|
36 0.00000000 0.18932070 0.00000000 0.00000000 0.56162327
|
|
37 0.00000000 0.07169247 0.00000000 0.00000000 -0.14827753
|
|
38 0.00000000 -1.03224799 0.00000000 0.00000000 1.92926097
|
|
39 0.00000000 0.37533976 0.00000000 0.00000000 1.04676280
|
|
40 0.49478386 0.00000000 0.18717653 -0.55286613 0.00000000
|
|
41 0.08777077 0.00000000 0.55286613 0.18717653 0.00000000
|
|
42 0.00000000 -0.57606830 0.00000000 0.00000000 -0.68269316
|
|
43 -1.78226967 0.00000000 -0.68206462 2.01462456 0.00000000
|
|
44 -0.31616063 0.00000000 -2.01462456 -0.68206462 0.00000000
|
|
45 0.00000000 2.06788672 0.00000000 0.00000000 2.57723215
|
|
46 0.96082812 0.00000000 0.44117760 -1.30311292 0.00000000
|
|
47 0.17044335 0.00000000 1.30311292 0.44117760 0.00000000
|
|
48 0.00000000 -1.19618786 0.00000000 0.00000000 -3.20284550
|
|
49 0.00000000 0.00610861 0.00000000 0.00000000 0.01642473
|
|
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
51 -0.00364822 0.00000000 0.00107549 -0.00317668 0.00000000
|
|
52 0.00000000 0.00610861 0.00000000 0.00000000 0.01642473
|
|
53 -0.00064716 0.00000000 0.00317668 0.00107549 0.00000000
|
|
54 0.00000000 0.01746585 0.00000000 0.00000000 -0.02862574
|
|
55 0.00000000 0.08562320 0.00000000 0.00000000 -0.06495283
|
|
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
57 0.01263186 0.00000000 -0.00283658 0.00837846 0.00000000
|
|
58 0.00000000 0.08562320 0.00000000 0.00000000 -0.06495283
|
|
59 0.00224079 0.00000000 -0.00837846 -0.00283658 0.00000000
|
|
60 0.00000000 0.09104883 0.00000000 0.00000000 0.19593066
|
|
61 0.71840375 0.00000000 0.27114384 -0.80088164 0.00000000
|
|
62 0.05699253 0.00000000 0.35816516 0.12125921 0.00000000
|
|
63 0.00000000 -0.36748500 0.00000000 0.00000000 -0.43505328
|
|
64 0.32127992 0.00000000 0.12125921 -0.35816516 0.00000000
|
|
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
66 0.32705866 0.00000000 0.12058821 -0.35618320 0.00000000
|
|
67 0.12743918 0.00000000 0.80088164 0.27114384 0.00000000
|
|
68 0.00000000 -0.36748500 0.00000000 0.00000000 -0.43505328
|
|
69 0.05801763 0.00000000 0.35618320 0.12058821 0.00000000
|
|
70 0.00000000 -0.83439617 0.00000000 0.00000000 -1.01316541
|
|
11 12 13 14 15
|
|
1 1.54117334 -2.34200503 0.00000000 0.00000000 0.51480519
|
|
2 0.64205761 -1.45636780 0.00000000 0.00000000 0.15414410
|
|
3 -2.70536062 7.67539133 0.00000000 0.00000000 -1.15750521
|
|
4 0.14552711 -0.84099263 0.00000000 0.00000000 0.06211131
|
|
5 0.00000000 0.00000000 0.34298978 1.29172514 0.00000000
|
|
6 0.00000000 0.00000000 -1.29172514 0.34298978 0.00000000
|
|
7 -0.17765447 0.09322302 0.00000000 0.00000000 1.43113757
|
|
8 0.00000000 0.00000000 -1.29759008 -4.88682120 0.00000000
|
|
9 0.00000000 0.00000000 4.88682120 -1.29759008 0.00000000
|
|
10 0.67313506 -0.36549734 0.00000000 0.00000000 -5.42105647
|
|
11 0.00000000 0.00000000 0.23249007 0.87557498 0.00000000
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31 32 33 34 35
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|
|
64 0.84298986 0.00000000 0.00000000 0.00000000 0.00000000
|
|
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
66 0.87371179 0.00000000 0.00000000 0.00000000 0.00000000
|
|
67 -2.90194368 0.00000000 0.00000000 0.00000000 0.00000000
|
|
68 0.00000000 0.01084235 -0.18208891 -0.15467329 0.46519342
|
|
69 -1.34508530 0.00000000 0.00000000 0.00000000 0.00000000
|
|
70 0.00000000 -0.52662623 1.57929925 -0.03500397 1.35742867
|
|
|
|
---------------------------------------
|
|
UHF spin-up orbital energies
|
|
---------------------------------------
|
|
1
|
|
1 -0.48748908
|
|
2 0.07307296
|
|
3 0.23739931
|
|
4 0.35926753
|
|
5 0.43414635
|
|
6 0.43414635
|
|
7 0.63664322
|
|
8 0.67958579
|
|
9 0.67958579
|
|
10 0.98053322
|
|
11 1.14793185
|
|
12 1.23938576
|
|
13 1.73059591
|
|
14 1.73059591
|
|
15 1.75616649
|
|
16 1.93696148
|
|
17 1.93696148
|
|
18 2.00335756
|
|
19 2.00335756
|
|
20 2.07453603
|
|
21 2.07453603
|
|
22 2.29506837
|
|
23 2.29506837
|
|
24 2.37830572
|
|
25 2.77762953
|
|
26 2.90237499
|
|
27 2.90237499
|
|
28 3.09411701
|
|
29 3.14112362
|
|
30 4.01722998
|
|
31 4.42987708
|
|
32 4.43288746
|
|
33 4.43288746
|
|
34 4.55949817
|
|
35 4.55949817
|
|
36 5.04979284
|
|
37 5.68205526
|
|
38 5.68205526
|
|
39 5.73039387
|
|
40 5.73039387
|
|
41 5.98742167
|
|
42 5.98742167
|
|
43 6.15999738
|
|
44 6.15999738
|
|
45 6.47019905
|
|
46 6.66232783
|
|
47 6.66232783
|
|
48 7.88734909
|
|
49 7.88734909
|
|
50 8.09793395
|
|
51 8.09793395
|
|
52 8.25099594
|
|
53 8.25099594
|
|
54 8.32905784
|
|
55 8.32905784
|
|
56 8.57703995
|
|
57 8.57703995
|
|
58 8.68215937
|
|
59 9.09680541
|
|
60 9.28852714
|
|
61 9.67361283
|
|
62 9.67361283
|
|
63 9.69802110
|
|
64 9.75892441
|
|
65 9.81030280
|
|
66 9.81030280
|
|
67 10.05360169
|
|
68 10.98997106
|
|
69 22.65695496
|
|
70 24.25461050
|
|
|
|
---------------------------------------
|
|
UHF spin-down orbital energies
|
|
---------------------------------------
|
|
1
|
|
1 -0.48748908
|
|
2 0.07307296
|
|
3 0.23739931
|
|
4 0.35926753
|
|
5 0.43414635
|
|
6 0.43414635
|
|
7 0.63664322
|
|
8 0.67958579
|
|
9 0.67958579
|
|
10 0.98053322
|
|
11 1.14793185
|
|
12 1.23938576
|
|
13 1.73059591
|
|
14 1.73059591
|
|
15 1.75616649
|
|
16 1.93696148
|
|
17 1.93696148
|
|
18 2.00335756
|
|
19 2.00335756
|
|
20 2.07453603
|
|
21 2.07453603
|
|
22 2.29506837
|
|
23 2.29506837
|
|
24 2.37830572
|
|
25 2.77762953
|
|
26 2.90237499
|
|
27 2.90237499
|
|
28 3.09411701
|
|
29 3.14112362
|
|
30 4.01722998
|
|
31 4.42987708
|
|
32 4.43288746
|
|
33 4.43288746
|
|
34 4.55949817
|
|
35 4.55949817
|
|
36 5.04979284
|
|
37 5.68205526
|
|
38 5.68205526
|
|
39 5.73039387
|
|
40 5.73039387
|
|
41 5.98742167
|
|
42 5.98742167
|
|
43 6.15999738
|
|
44 6.15999738
|
|
45 6.47019905
|
|
46 6.66232783
|
|
47 6.66232783
|
|
48 7.88734909
|
|
49 7.88734909
|
|
50 8.09793395
|
|
51 8.09793395
|
|
52 8.25099594
|
|
53 8.25099594
|
|
54 8.32905784
|
|
55 8.32905784
|
|
56 8.57703995
|
|
57 8.57703995
|
|
58 8.68215937
|
|
59 9.09680541
|
|
60 9.28852714
|
|
61 9.67361283
|
|
62 9.67361283
|
|
63 9.69802110
|
|
64 9.75892441
|
|
65 9.81030280
|
|
66 9.81030280
|
|
67 10.05360169
|
|
68 10.98997106
|
|
69 22.65695496
|
|
70 24.25461050
|
|
|
|
Total CPU time for UHF = 9.732 seconds
|
|
|
|
|
|
AO to MO transformation... Please be patient
|
|
|
|
Total CPU time for AO to MO transformation = 14.675 seconds
|
|
|
|
|
|
************************************************
|
|
| Configuration Interaction Singles |
|
|
************************************************
|
|
|
|
|
|
-------------------------------------------------------------
|
|
UCIS calculation: spin-conserved manifold
|
|
-------------------------------------------------------------
|
|
| State | Excitation energy (au) | Excitation energy (eV) |
|
|
-------------------------------------------------------------
|
|
| 1 | 0.175710 | 4.781324 |
|
|
| 2 | 0.344285 | 9.368467 |
|
|
| 3 | 0.428326 | 11.655351 |
|
|
| 4 | 0.492477 | 13.400974 |
|
|
| 5 | 0.518769 | 14.116427 |
|
|
| 6 | 0.518769 | 14.116427 |
|
|
| 7 | 0.551693 | 15.012325 |
|
|
| 8 | 0.619972 | 16.870304 |
|
|
| 9 | 0.626840 | 17.057193 |
|
|
| 10 | 0.626840 | 17.057193 |
|
|
| 11 | 0.753905 | 20.514795 |
|
|
| 12 | 0.816950 | 22.230329 |
|
|
| 13 | 0.816950 | 22.230329 |
|
|
| 14 | 0.818348 | 22.268384 |
|
|
| 15 | 0.858484 | 23.360533 |
|
|
| 16 | 0.858484 | 23.360533 |
|
|
| 17 | 1.128245 | 30.701101 |
|
|
| 18 | 1.163563 | 31.662156 |
|
|
| 19 | 1.224848 | 33.329803 |
|
|
| 20 | 1.285132 | 34.970218 |
|
|
-------------------------------------------------------------
|
|
|
|
---------------------------------------------------------------
|
|
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 1.749972 3.062403 0.702892
|
|
3 0.000000 -0.000000 -0.129904 0.016875 0.004819
|
|
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 -0.000000 -0.000000 -0.429220 0.184230 0.076145
|
|
9 0.431510 1.294155 -0.000000 1.861038 0.777716
|
|
10 1.294155 -0.431510 0.000000 1.861038 0.777716
|
|
11 -0.000000 -0.000000 0.244493 0.059777 0.030044
|
|
12 0.031636 0.045619 0.000000 0.003082 0.001678
|
|
13 -0.045619 0.031636 0.000000 0.003082 0.001678
|
|
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 0.082831 0.006861 0.005322
|
|
19 -0.000000 0.000000 -0.062799 0.003944 0.003220
|
|
20 -0.000000 0.000000 -0.000000 0.000000 0.000000
|
|
---------------------------------------------------------------
|
|
|
|
-------------------------------------------------------------
|
|
Excitation n. 1: 4.781324 eV f = 0.0000 <S**2> = 1.5378
|
|
-------------------------------------------------------------
|
|
1A -> 2A = 0.659410
|
|
1A -> 4A = 0.247821
|
|
1B -> 2B = -0.659410
|
|
1B -> 4B = -0.247821
|
|
|
|
-------------------------------------------------------------
|
|
Excitation n. 2: 9.368467 eV f = 0.7029 <S**2> = 0.0765
|
|
-------------------------------------------------------------
|
|
1A -> 2A = 0.682612
|
|
1A -> 3A = -0.175325
|
|
1B -> 2B = 0.682612
|
|
1B -> 3B = -0.175325
|
|
|
|
-------------------------------------------------------------
|
|
Excitation n. 3: 11.655351 eV f = 0.0048 <S**2> = 1.8032
|
|
-------------------------------------------------------------
|
|
1A -> 2A = -0.180689
|
|
1A -> 3A = -0.677385
|
|
1B -> 2B = -0.180689
|
|
1B -> 3B = -0.677385
|
|
|
|
-------------------------------------------------------------
|
|
Excitation n. 4: 13.400974 eV f = 0.0000 <S**2> = 0.5982
|
|
-------------------------------------------------------------
|
|
1A -> 2A = 0.101287
|
|
1A -> 3A = -0.667438
|
|
1A -> 4A = -0.204661
|
|
1B -> 2B = -0.101287
|
|
1B -> 3B = 0.667438
|
|
1B -> 4B = 0.204661
|
|
|
|
-------------------------------------------------------------
|
|
Excitation n. 5: 14.116427 eV f = 0.0000 <S**2> = 1.8509
|
|
-------------------------------------------------------------
|
|
1A -> 5A = -0.685577
|
|
1A -> 6A = 0.159284
|
|
1B -> 5B = -0.290703
|
|
1B -> 6B = 0.640998
|
|
|
|
-------------------------------------------------------------
|
|
Excitation n. 6: 14.116427 eV f = 0.0000 <S**2> = 1.8509
|
|
-------------------------------------------------------------
|
|
1A -> 5A = 0.159284
|
|
1A -> 6A = 0.685577
|
|
1B -> 5B = -0.640998
|
|
1B -> 6B = -0.290703
|
|
|
|
-------------------------------------------------------------
|
|
Excitation n. 7: 15.012325 eV f = 0.0000 <S**2> = 1.4037
|
|
-------------------------------------------------------------
|
|
1A -> 2A = 0.232789
|
|
1A -> 3A = 0.231005
|
|
1A -> 4A = -0.621468
|
|
1B -> 2B = -0.232789
|
|
1B -> 3B = -0.231005
|
|
1B -> 4B = 0.621468
|
|
|
|
-------------------------------------------------------------
|
|
Excitation n. 8: 16.870304 eV f = 0.0761 <S**2> = 0.1454
|
|
-------------------------------------------------------------
|
|
1A -> 4A = -0.703377
|
|
1B -> 4B = -0.703377
|
|
|
|
-------------------------------------------------------------
|
|
Excitation n. 9: 17.057193 eV f = 0.7777 <S**2> = 0.1780
|
|
-------------------------------------------------------------
|
|
1A -> 5A = 0.207403
|
|
1A -> 6A = 0.670681
|
|
1B -> 5B = 0.616950
|
|
1B -> 6B = 0.334964
|
|
|
|
-------------------------------------------------------------
|
|
Excitation n. 10: 17.057193 eV f = 0.7777 <S**2> = 0.1780
|
|
-------------------------------------------------------------
|
|
1A -> 5A = 0.670681
|
|
1A -> 6A = -0.207403
|
|
1B -> 5B = -0.334964
|
|
1B -> 6B = 0.616950
|
|
|
|
-------------------------------------------------------------
|
|
Excitation n. 11: 20.514795 eV f = 0.0300 <S**2> = 1.8400
|
|
-------------------------------------------------------------
|
|
1A -> 7A = -0.697012
|
|
1B -> 7B = -0.697012
|
|
|
|
-------------------------------------------------------------
|
|
Excitation n. 12: 22.230329 eV f = 0.0017 <S**2> = 1.8211
|
|
-------------------------------------------------------------
|
|
1A -> 8A = 0.345030
|
|
1A -> 9A = 0.610018
|
|
1B -> 8B = 0.673560
|
|
1B -> 9B = -0.193608
|
|
|
|
-------------------------------------------------------------
|
|
Excitation n. 13: 22.230329 eV f = 0.0017 <S**2> = 1.8211
|
|
-------------------------------------------------------------
|
|
1A -> 8A = -0.610018
|
|
1A -> 9A = 0.345030
|
|
1B -> 8B = 0.193608
|
|
1B -> 9B = 0.673560
|
|
|
|
-------------------------------------------------------------
|
|
Excitation n. 14: 22.268384 eV f = 0.0000 <S**2> = 0.1486
|
|
-------------------------------------------------------------
|
|
1A -> 7A = 0.702601
|
|
1B -> 7B = -0.702601
|
|
|
|
-------------------------------------------------------------
|
|
Excitation n. 15: 23.360533 eV f = 0.0000 <S**2> = 0.1496
|
|
-------------------------------------------------------------
|
|
1A -> 8A = -0.285557
|
|
1A -> 9A = -0.644793
|
|
1B -> 8B = 0.693542
|
|
1B -> 9B = -0.127676
|
|
|
|
-------------------------------------------------------------
|
|
Excitation n. 16: 23.360533 eV f = 0.0000 <S**2> = 0.1496
|
|
-------------------------------------------------------------
|
|
1A -> 8A = -0.644793
|
|
1A -> 9A = 0.285557
|
|
1B -> 8B = -0.127676
|
|
1B -> 9B = -0.693542
|
|
|
|
-------------------------------------------------------------
|
|
Excitation n. 17: 30.701101 eV f = 0.0000 <S**2> = 1.8396
|
|
-------------------------------------------------------------
|
|
1A -> 10A = 0.695251
|
|
1B -> 10B = 0.695251
|
|
|
|
-------------------------------------------------------------
|
|
Excitation n. 18: 31.662156 eV f = 0.0053 <S**2> = 0.2120
|
|
-------------------------------------------------------------
|
|
1A -> 10A = 0.695909
|
|
1A -> 11A = 0.107360
|
|
1B -> 10B = -0.695909
|
|
1B -> 11B = -0.107360
|
|
|
|
-------------------------------------------------------------
|
|
Excitation n. 19: 33.329803 eV f = 0.0032 <S**2> = 1.7012
|
|
-------------------------------------------------------------
|
|
1A -> 10A = -0.104984
|
|
1A -> 11A = 0.692574
|
|
1B -> 10B = 0.104984
|
|
1B -> 11B = -0.692574
|
|
|
|
-------------------------------------------------------------
|
|
Excitation n. 20: 34.970218 eV f = 0.0000 <S**2> = 0.7504
|
|
-------------------------------------------------------------
|
|
1A -> 11A = -0.646931
|
|
1A -> 12A = 0.271081
|
|
1B -> 11B = -0.646931
|
|
1B -> 12B = -0.271081
|
|
|
|
Thomas-Reiche-Kuhn sum rule = 2.381231
|
|
|
|
Total CPU time for CIS = 0.006 seconds
|
|
|
|
Total CPU time for QuAcK = 25.555 seconds
|
|
|