2806 lines
203 KiB
Plaintext
2806 lines
203 KiB
Plaintext
210 significant shell pairs computed in 0.000097 seconds
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0
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Computed Electron repulsion integrals Integrals in parallel in 3.678872 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 = 1.217 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 |
|
||
| 7 | -1.0442172248 | -0.5216710455 | 0.002924 |
|
||
| 8 | -1.0442833506 | -0.5224836771 | 0.002942 |
|
||
| 9 | -1.0443498817 | -0.5233364214 | 0.002947 |
|
||
| 10 | -1.0444163013 | -0.5242200380 | 0.002938 |
|
||
| 11 | -1.0444820770 | -0.5251289981 | 0.002918 |
|
||
| 12 | -1.0445466774 | -0.5260583586 | 0.002885 |
|
||
| 13 | -1.0446095890 | -0.5270030349 | 0.002841 |
|
||
| 14 | -1.0446703314 | -0.5279576901 | 0.002785 |
|
||
| 15 | -1.0447284726 | -0.5289167957 | 0.002719 |
|
||
| 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 |
|
||
| 20 | -1.0449697172 | -0.5335869723 | 0.002258 |
|
||
| 21 | -1.0450070405 | -0.5344608217 | 0.002148 |
|
||
| 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 |
|
||
| 27 | -1.0451602093 | -0.5389908689 | 0.001478 |
|
||
| 28 | -1.0451758772 | -0.5396120500 | 0.001374 |
|
||
| 29 | -1.0451893733 | -0.5401939584 | 0.001273 |
|
||
| 30 | -1.0452009380 | -0.5407372139 | 0.001177 |
|
||
| 31 | -1.0452107992 | -0.5412427684 | 0.001085 |
|
||
| 32 | -1.0452191698 | -0.5417118460 | 0.000999 |
|
||
| 33 | -1.0452262451 | -0.5421458853 | 0.000917 |
|
||
| 34 | -1.0452322023 | -0.5425464861 | 0.000841 |
|
||
| 35 | -1.0452372000 | -0.5429153610 | 0.000769 |
|
||
| 36 | -1.0452413788 | -0.5432542932 | 0.000703 |
|
||
| 37 | -1.0452448624 | -0.5435650994 | 0.000641 |
|
||
| 38 | -1.0452477582 | -0.5438495988 | 0.000584 |
|
||
| 39 | -1.0452501593 | -0.5441095881 | 0.000531 |
|
||
| 40 | -1.0452521456 | -0.5443468206 | 0.000483 |
|
||
| 41 | -1.0452537853 | -0.5445629906 | 0.000439 |
|
||
| 42 | -1.0452551361 | -0.5447597215 | 0.000398 |
|
||
| 43 | -1.0452562471 | -0.5449385575 | 0.000361 |
|
||
| 44 | -1.0452571593 | -0.5451009583 | 0.000327 |
|
||
| 45 | -1.0452579072 | -0.5452482958 | 0.000296 |
|
||
| 46 | -1.0452585196 | -0.5453818533 | 0.000267 |
|
||
| 47 | -1.0452590204 | -0.5455028263 | 0.000242 |
|
||
| 48 | -1.0452594296 | -0.5456123241 | 0.000218 |
|
||
| 49 | -1.0452597635 | -0.5457113724 | 0.000197 |
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||
| 50 | -1.0452600358 | -0.5458009174 | 0.000178 |
|
||
| 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 |
|
||
| 54 | -1.0452607048 | -0.5460804139 | 0.000118 |
|
||
| 55 | -1.0452608019 | -0.5461341232 | 0.000106 |
|
||
| 56 | -1.0452608808 | -0.5461825611 | 0.000096 |
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||
| 57 | -1.0452609449 | -0.5462262328 | 0.000086 |
|
||
| 58 | -1.0452609969 | -0.5462655972 | 0.000078 |
|
||
| 59 | -1.0452610391 | -0.5463010713 | 0.000070 |
|
||
| 60 | -1.0452610733 | -0.5463330329 | 0.000063 |
|
||
| 61 | -1.0452611011 | -0.5463618245 | 0.000057 |
|
||
| 62 | -1.0452611236 | -0.5463877562 | 0.000051 |
|
||
| 63 | -1.0452611418 | -0.5464111087 | 0.000046 |
|
||
| 64 | -1.0452611566 | -0.5464321356 | 0.000041 |
|
||
| 65 | -1.0452611685 | -0.5464510663 | 0.000037 |
|
||
| 66 | -1.0452611782 | -0.5464681078 | 0.000034 |
|
||
| 67 | -1.0452611861 | -0.5464834472 | 0.000030 |
|
||
| 68 | -1.0452611924 | -0.5464972532 | 0.000027 |
|
||
| 69 | -1.0452611976 | -0.5465096783 | 0.000024 |
|
||
| 70 | -1.0452612018 | -0.5465208596 | 0.000022 |
|
||
| 71 | -1.0452612051 | -0.5465309211 | 0.000020 |
|
||
| 72 | -1.0452612079 | -0.5465399743 | 0.000018 |
|
||
| 73 | -1.0452612101 | -0.5465481200 | 0.000016 |
|
||
| 74 | -1.0452612119 | -0.5465554486 | 0.000014 |
|
||
| 75 | -1.0452612133 | -0.5465620420 | 0.000013 |
|
||
| 76 | -1.0452612145 | -0.5465679736 | 0.000012 |
|
||
| 77 | -1.0452612154 | -0.5465733097 | 0.000010 |
|
||
| 78 | -1.0452612162 | -0.5465781099 | 0.000009 |
|
||
| 79 | -1.0452612168 | -0.5465824279 | 0.000008 |
|
||
| 80 | -1.0452612173 | -0.5465863121 | 0.000008 |
|
||
| 81 | -1.0452612177 | -0.5465898060 | 0.000007 |
|
||
| 82 | -1.0452612181 | -0.5465929486 | 0.000006 |
|
||
| 83 | -1.0452612183 | -0.5465957754 | 0.000006 |
|
||
| 84 | -1.0452612185 | -0.5465983179 | 0.000005 |
|
||
| 85 | -1.0452612187 | -0.5466006048 | 0.000004 |
|
||
| 86 | -1.0452612188 | -0.5466026617 | 0.000004 |
|
||
| 87 | -1.0452612190 | -0.5466045118 | 0.000004 |
|
||
| 88 | -1.0452612191 | -0.5466061757 | 0.000003 |
|
||
| 89 | -1.0452612191 | -0.5466076722 | 0.000003 |
|
||
| 90 | -1.0452612192 | -0.5466090182 | 0.000003 |
|
||
| 91 | -1.0452612192 | -0.5466102288 | 0.000002 |
|
||
| 92 | -1.0452612193 | -0.5466113176 | 0.000002 |
|
||
| 93 | -1.0452612193 | -0.5466122968 | 0.000002 |
|
||
| 94 | -1.0452612193 | -0.5466131775 | 0.000002 |
|
||
| 95 | -1.0452612194 | -0.5466139695 | 0.000002 |
|
||
| 96 | -1.0452612194 | -0.5466146819 | 0.000001 |
|
||
| 97 | -1.0452612194 | -0.5466153225 | 0.000001 |
|
||
| 98 | -1.0452612194 | -0.5466158987 | 0.000001 |
|
||
| 99 | -1.0452612194 | -0.5466164169 | 0.000001 |
|
||
| 100 | -1.0452612194 | -0.5466168829 | 0.000001 |
|
||
| 101 | -1.0452612194 | -0.5466173021 | 0.000001 |
|
||
| 102 | -1.0452612194 | -0.5466176790 | 0.000001 |
|
||
| 103 | -1.0452612194 | -0.5466180180 | 0.000001 |
|
||
| 104 | -1.0452612194 | -0.5466183229 | 0.000001 |
|
||
| 105 | -1.0452612194 | -0.5466185971 | 0.000001 |
|
||
| 106 | -1.0452612194 | -0.5466188437 | 0.000000 |
|
||
| 107 | -1.0452612194 | -0.5466190654 | 0.000000 |
|
||
| 108 | -1.0452612194 | -0.5466192649 | 0.000000 |
|
||
| 109 | -1.0452612194 | -0.5466194442 | 0.000000 |
|
||
| 110 | -1.0452612194 | -0.5466196055 | 0.000000 |
|
||
| 111 | -1.0452612194 | -0.5466197506 | 0.000000 |
|
||
| 112 | -1.0452612194 | -0.5466198811 | 0.000000 |
|
||
| 113 | -1.0452612194 | -0.5466199984 | 0.000000 |
|
||
| 114 | -1.0452612194 | -0.5466201039 | 0.000000 |
|
||
| 115 | -1.0452612194 | -0.5466201988 | 0.000000 |
|
||
| 116 | -1.0452612194 | -0.5466202842 | 0.000000 |
|
||
| 117 | -1.0452612194 | -0.5466203609 | 0.000000 |
|
||
| 118 | -1.0452612194 | -0.5466204300 | 0.000000 |
|
||
| 119 | -1.0452612194 | -0.5466204920 | 0.000000 |
|
||
| 120 | -1.0452612194 | -0.5466205479 | 0.000000 |
|
||
| 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
|
||
Potential energy: -2.7766898098 au
|
||
Potential a energy: -1.3883449049 au
|
||
Potential b energy: -1.3883449049 au
|
||
-------------------------------------------------
|
||
Two-electron energy: 0.4773423997 au
|
||
Two-electron aa energy: 0.0000000000 au
|
||
Two-electron ab energy: 0.4773423997 au
|
||
Two-electron bb energy: 0.0000000000 au
|
||
Hartree energy: 1.0239629978 au
|
||
Hartree aa energy: 0.2733102990 au
|
||
Hartree ab energy: 0.4773423997 au
|
||
Hartree bb energy: 0.2733102990 au
|
||
Exchange energy: -0.5466205981 au
|
||
Exchange a energy: -0.2733102990 au
|
||
Exchange b energy: -0.2733102990 au
|
||
-------------------------------------------------
|
||
Electronic energy: -1.4523206123 au
|
||
Nuclear repulsion: 0.4070593928 au
|
||
UHF energy: -1.0452612194 au
|
||
-------------------------------------------------
|
||
UHF HOMO a energy: -13.265254 eV
|
||
UHF LUMO a energy: 1.988416 eV
|
||
UHF HOMOa-LUMOa gap: 15.253670 eV
|
||
-------------------------------------------------
|
||
UHF HOMO b energy: -13.265254 eV
|
||
UHF LUMO b energy: 1.988416 eV
|
||
UHF HOMOb-LUMOb gap : 15.253670 eV
|
||
-------------------------------------------------
|
||
S (exact) : 1.000000
|
||
S : 1.380160
|
||
<S**2> (exact) : 0.000000
|
||
<S**2> : 0.226210
|
||
-------------------------------------------------
|
||
Dipole moment (Debye)
|
||
X Y Z Tot.
|
||
0.000000 0.000000 0.000000 0.000000
|
||
-------------------------------------------------
|
||
|
||
-----------------------------------------
|
||
UHF spin-up orbital coefficients
|
||
-----------------------------------------
|
||
1 2 3 4 5
|
||
1 -0.84673795 0.43146703 -0.09575267 0.17547157 0.00000000
|
||
2 0.01724331 0.02852507 -0.22650425 -0.17190748 0.00000000
|
||
3 0.03192149 -0.30047706 2.10358024 1.57732336 0.00000000
|
||
4 0.00826124 1.01976222 -1.67111998 -2.12121645 0.00000000
|
||
5 0.00000000 0.00000000 0.00000000 0.00000000 -0.50238773
|
||
6 0.00000000 0.00000000 0.00000000 0.00000000 0.01101528
|
||
7 -0.00423206 0.02059680 0.02230252 -0.15759933 0.00000000
|
||
8 0.00000000 0.00000000 0.00000000 0.00000000 1.80965974
|
||
9 0.00000000 0.00000000 0.00000000 0.00000000 -0.03967835
|
||
10 0.00674785 -0.09796973 -0.07054561 0.56877595 0.00000000
|
||
11 0.00000000 0.00000000 0.00000000 0.00000000 -0.97559420
|
||
12 0.00000000 0.00000000 0.00000000 0.00000000 0.02139074
|
||
13 -0.02016683 -0.00682597 0.02955850 -0.33014947 0.00000000
|
||
14 -0.00088871 0.00280918 -0.01941815 -0.01026078 0.00000000
|
||
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
16 0.00000000 0.00000000 0.00000000 0.00000000 -0.00370428
|
||
17 -0.00088871 0.00280918 -0.01941815 -0.01026078 0.00000000
|
||
18 0.00000000 0.00000000 0.00000000 0.00000000 0.00008122
|
||
19 -0.00134885 0.00244585 -0.01715513 -0.01031793 0.00000000
|
||
20 -0.00015442 0.03394017 -0.23233654 -0.15207891 0.00000000
|
||
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
22 0.00000000 0.00000000 0.00000000 0.00000000 0.01282599
|
||
23 -0.00015442 0.03394017 -0.23233654 -0.15207891 0.00000000
|
||
24 0.00000000 0.00000000 0.00000000 0.00000000 -0.00028122
|
||
25 -0.00411103 0.03143351 -0.22329779 -0.15881575 0.00000000
|
||
26 0.00000000 0.00000000 0.00000000 0.00000000 -0.72944424
|
||
27 0.00000000 0.00000000 0.00000000 0.00000000 0.00715260
|
||
28 -0.00198731 0.01490722 0.01003695 -0.09985642 0.00000000
|
||
29 0.00000000 0.00000000 0.00000000 0.00000000 -0.32621738
|
||
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
31 0.00000000 0.00000000 0.00000000 0.00000000 -0.33208492
|
||
32 0.00000000 0.00000000 0.00000000 0.00000000 0.01599369
|
||
33 -0.00198731 0.01490722 0.01003695 -0.09985642 0.00000000
|
||
34 0.00000000 0.00000000 0.00000000 0.00000000 0.00728125
|
||
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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|
||
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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|
||
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 = 10.616 seconds
|
||
|
||
|
||
AO to MO transformation... Please be patient
|
||
|
||
Total CPU time for AO to MO transformation = 15.951 seconds
|
||
|
||
|
||
************************************************
|
||
| One-shot G0W0 calculation |
|
||
| *** Unrestricted version *** |
|
||
************************************************
|
||
|
||
Tamm-Dancoff approximation activated!
|
||
|
||
|
||
-------------------------------------------------------------
|
||
RPA@UHF calculation: spin-conserved manifold
|
||
-------------------------------------------------------------
|
||
| State | Excitation energy (au) | Excitation energy (eV) |
|
||
-------------------------------------------------------------
|
||
| 1 | 0.563370 | 15.330092 |
|
||
| 2 | 0.640052 | 17.416706 |
|
||
| 3 | 0.728867 | 19.833494 |
|
||
| 4 | 0.784734 | 21.353691 |
|
||
| 5 | 0.849214 | 23.108301 |
|
||
| 6 | 0.925286 | 25.178306 |
|
||
| 7 | 0.925286 | 25.178306 |
|
||
| 8 | 0.962633 | 26.194587 |
|
||
| 9 | 1.018172 | 27.705865 |
|
||
| 10 | 1.018172 | 27.705865 |
|
||
| 11 | 1.130201 | 30.754340 |
|
||
| 12 | 1.170783 | 31.858615 |
|
||
| 13 | 1.170783 | 31.858615 |
|
||
| 14 | 1.187406 | 32.310963 |
|
||
| 15 | 1.207916 | 32.869056 |
|
||
| 16 | 1.207916 | 32.869056 |
|
||
| 17 | 1.471797 | 40.049643 |
|
||
| 18 | 1.507695 | 41.026464 |
|
||
| 19 | 1.642594 | 44.697256 |
|
||
| 20 | 1.721413 | 46.842040 |
|
||
-------------------------------------------------------------
|
||
|
||
*** Quasiparticle energies obtained by linearization ***
|
||
|
||
--------------------------------------------------------------------------------------------------------------------------------
|
||
Unrestricted one-shot G0W0 calculation (eV)
|
||
--------------------------------------------------------------------------------------------------------------------------------
|
||
| | e_HF | Sig_c | Z | e_QP |
|
||
| #| up dw | up dw | up dw | up dw |
|
||
--------------------------------------------------------------------------------------------------------------------------------
|
||
| 1| -13.265254 -13.265254| -0.388774 -0.388774| 0.948571 0.948571| -13.634033 -13.634033|
|
||
| 2| 1.988416 1.988416| -0.626877 -0.626877| 0.974392 0.974392| 1.377593 1.377593|
|
||
| 3| 6.459964 6.459964| -0.341611 -0.341611| 0.988500 0.988500| 6.122282 6.122282|
|
||
| 4| 9.776168 9.776168| -0.933528 -0.933528| 0.962506 0.962506| 8.877641 8.877641|
|
||
| 5| 11.813724 11.813724| -0.676019 -0.676019| 0.978389 0.978389| 11.152314 11.152314|
|
||
| 6| 11.813724 11.813724| -0.676019 -0.676019| 0.978389 0.978389| 11.152314 11.152314|
|
||
| 7| 17.323944 17.323944| -1.640880 -1.640880| 0.714879 0.714879| 16.150913 16.150913|
|
||
| 8| 18.492471 18.492471| -0.938258 -0.938258| 0.951171 0.951171| 17.600027 17.600027|
|
||
| 9| 18.492471 18.492471| -0.938258 -0.938258| 0.951171 0.951171| 17.600027 17.600027|
|
||
| 10| 26.681668 26.681668| -1.177978 -1.177978| 0.819006 0.819006| 25.716896 25.716896|
|
||
| 11| 31.236817 31.236817| -1.448594 -1.448594| 0.722040 0.722040| 30.190874 30.190874|
|
||
| 12| 33.725404 33.725404| -0.217178 -0.217178| 0.467050 0.467050| 33.623971 33.623971|
|
||
| 13| 47.091913 47.091913| -1.041585 -1.041585| 0.847022 0.847022| 46.209668 46.209668|
|
||
| 14| 47.091913 47.091913| -1.041585 -1.041585| 0.847022 0.847022| 46.209668 46.209668|
|
||
| 15| 47.787724 47.787724| -1.330940 -1.330940| 0.760314 0.760314| 46.775792 46.775792|
|
||
| 16| 52.707407 52.707407| -0.241827 -0.241827| 0.637292 0.637292| 52.553292 52.553292|
|
||
| 17| 52.707407 52.707407| -0.241827 -0.241827| 0.637292 0.637292| 52.553292 52.553292|
|
||
| 18| 54.514136 54.514136| -0.729189 -0.729189| 0.179882 0.179882| 54.382968 54.382968|
|
||
| 19| 54.514136 54.514136| -0.729189 -0.729189| 0.179882 0.179882| 54.382968 54.382968|
|
||
| 20| 56.451001 56.451001| -0.960912 -0.960912| 0.863186 0.863186| 55.621554 55.621554|
|
||
| 21| 56.451001 56.451001| -0.960912 -0.960912| 0.863186 0.863186| 55.621554 55.621554|
|
||
| 22| 62.451991 62.451991| -1.697279 -1.697279| 0.873008 0.873008| 60.970254 60.970254|
|
||
| 23| 62.451991 62.451991| -1.697279 -1.697279| 0.873008 0.873008| 60.970254 60.970254|
|
||
| 24| 64.716995 64.716995| -8.852201 -8.852201| 0.073723 0.073723| 64.064383 64.064383|
|
||
| 25| 75.583149 75.583149| 0.014870 0.014870| 0.179936 0.179936| 75.585825 75.585825|
|
||
| 26| 78.977646 78.977646| -2.437976 -2.437976| 0.487951 0.487951| 77.788033 77.788033|
|
||
| 27| 78.977646 78.977646| -2.437976 -2.437976| 0.487951 0.487951| 77.788033 77.788033|
|
||
| 28| 84.195212 84.195212| 0.500108 0.500108| 0.352130 0.352130| 84.371315 84.371315|
|
||
| 29| 85.474327 85.474327| -0.216048 -0.216048| 0.437937 0.437937| 85.379712 85.379712|
|
||
| 30| 109.314396 109.314396| -1.402089 -1.402089| 0.200990 0.200990| 109.032590 109.032590|
|
||
| 31| 120.543095 120.543095| 0.026363 0.026363| 0.403873 0.403873| 120.553743 120.553743|
|
||
| 32| 120.625012 120.625012| -0.944131 -0.944131| 0.805249 0.805249| 119.864751 119.864751|
|
||
| 33| 120.625012 120.625012| -0.944131 -0.944131| 0.805249 0.805249| 119.864751 119.864751|
|
||
| 34| 124.070265 124.070265| -1.743496 -1.743496| 0.501799 0.501799| 123.195379 123.195379|
|
||
| 35| 124.070265 124.070265| -1.743496 -1.743496| 0.501799 0.501799| 123.195379 123.195379|
|
||
| 36| 137.411862 137.411862| -6.081214 -6.081214| 0.075486 0.075486| 136.952817 136.952817|
|
||
| 37| 154.616599 154.616599| -0.604282 -0.604282| 0.898004 0.898004| 154.073951 154.073951|
|
||
| 38| 154.616599 154.616599| -0.604282 -0.604282| 0.898004 0.898004| 154.073951 154.073951|
|
||
| 39| 155.931960 155.931960| 0.318701 0.318701| 0.198286 0.198286| 155.995154 155.995154|
|
||
| 40| 155.931960 155.931960| 0.318701 0.318701| 0.198286 0.198286| 155.995154 155.995154|
|
||
| 41| 162.926042 162.926042| -1.337675 -1.337675| 0.933576 0.933576| 161.677221 161.677221|
|
||
| 42| 162.926042 162.926042| -1.337675 -1.337675| 0.933576 0.933576| 161.677221 161.677221|
|
||
| 43| 167.622067 167.622067| -1.833634 -1.833634| 0.903575 0.903575| 165.965241 165.965241|
|
||
| 44| 167.622067 167.622067| -1.833634 -1.833634| 0.903575 0.903575| 165.965241 165.965241|
|
||
| 45| 176.063084 176.063084| -1.574606 -1.574606| 0.825411 0.825411| 174.763386 174.763386|
|
||
| 46| 181.291174 181.291174| 24.271074 24.271074| 0.019706 0.019706| 181.769463 181.769463|
|
||
| 47| 181.291174 181.291174| 24.271074 24.271074| 0.019706 0.019706| 181.769463 181.769463|
|
||
| 48| 214.625701 214.625701| 0.528984 0.528984| 0.299259 0.299259| 214.784004 214.784004|
|
||
| 49| 214.625701 214.625701| 0.528984 0.528984| 0.299259 0.299259| 214.784004 214.784004|
|
||
| 50| 220.356007 220.356007| -2.525096 -2.525096| 0.646602 0.646602| 218.723275 218.723275|
|
||
| 51| 220.356007 220.356007| -2.525096 -2.525096| 0.646602 0.646602| 218.723275 218.723275|
|
||
| 52| 224.521036 224.521036| -3.804272 -3.804272| 0.589555 0.589555| 222.278207 222.278207|
|
||
| 53| 224.521036 224.521036| -3.804272 -3.804272| 0.589555 0.589555| 222.278207 222.278207|
|
||
| 54| 226.645208 226.645208| -2.316601 -2.316601| 0.778542 0.778542| 224.841638 224.841638|
|
||
| 55| 226.645208 226.645208| -2.316601 -2.316601| 0.778542 0.778542| 224.841638 224.841638|
|
||
| 56| 233.393145 233.393145| -3.345641 -3.345641| 0.701183 0.701183| 231.047238 231.047238|
|
||
| 57| 233.393145 233.393145| -3.345641 -3.345641| 0.701183 0.701183| 231.047238 231.047238|
|
||
| 58| 236.253590 236.253590| -2.107207 -2.107207| 0.630041 0.630041| 234.925963 234.925963|
|
||
| 59| 247.536684 247.536684| -2.644356 -2.644356| 0.206422 0.206422| 246.990831 246.990831|
|
||
| 60| 252.753698 252.753698| -1.953326 -1.953326| 0.791800 0.791800| 251.207054 251.207054|
|
||
| 61| 263.232413 263.232413| -2.590615 -2.590615| 0.667347 0.667347| 261.503574 261.503574|
|
||
| 62| 263.232413 263.232413| -2.590615 -2.590615| 0.667347 0.667347| 261.503574 261.503574|
|
||
| 63| 263.896596 263.896596| -1.493808 -1.493808| 0.471415 0.471415| 263.192392 263.192392|
|
||
| 64| 265.553859 265.553859| -2.174417 -2.174417| 0.246465 0.246465| 265.017943 265.017943|
|
||
| 65| 266.951936 266.951936| -3.063514 -3.063514| 0.813240 0.813240| 264.460565 264.460565|
|
||
| 66| 266.951936 266.951936| -3.063514 -3.063514| 0.813240 0.813240| 264.460565 264.460565|
|
||
| 67| 273.572437 273.572437| -4.362605 -4.362605| 0.631992 0.631992| 270.815303 270.815303|
|
||
| 68| 299.052345 299.052345| -0.444820 -0.444820| 0.264619 0.264619| 298.934637 298.934637|
|
||
| 69| 616.527148 616.527148| -1.078881 -1.078881| 0.966129 0.966129| 615.484809 615.484809|
|
||
| 70| 660.001569 660.001569| -0.876655 -0.876655| 0.512062 0.512062| 659.552667 659.552667|
|
||
--------------------------------------------------------------------------------------------------------------------------------
|
||
UG0W0 HOMO energy: -13.634033 eV
|
||
UG0W0 LUMO energy: 1.377593 eV
|
||
UG0W0 HOMO-LUMO gap : 15.011626 eV
|
||
--------------------------------------------------------------------------------------------------------------------------------
|
||
RPA@UG0W0 total energy : -1.096609 au
|
||
RPA@UG0W0 correlation energy: -0.051348 au
|
||
GM@UG0W0 total energy : -1.139516 au
|
||
GM@UG0W0 correlation energy: -0.094255 au
|
||
--------------------------------------------------------------------------------------------------------------------------------
|
||
|
||
|
||
-------------------------------------------------------------
|
||
BSE@UGW calculation: spin-conserved manifold
|
||
-------------------------------------------------------------
|
||
| State | Excitation energy (au) | Excitation energy (eV) |
|
||
-------------------------------------------------------------
|
||
| 1 | 0.190440 | 5.182132 |
|
||
| 2 | 0.348001 | 9.469594 |
|
||
| 3 | 0.446106 | 12.139163 |
|
||
| 4 | 0.513363 | 13.969314 |
|
||
| 5 | 0.535513 | 14.572057 |
|
||
| 6 | 0.535513 | 14.572057 |
|
||
| 7 | 0.539466 | 14.679622 |
|
||
| 8 | 0.619745 | 16.864123 |
|
||
| 9 | 0.642475 | 17.482642 |
|
||
| 10 | 0.642475 | 17.482642 |
|
||
| 11 | 0.743630 | 20.235199 |
|
||
| 12 | 0.808075 | 21.988854 |
|
||
| 13 | 0.808535 | 22.001365 |
|
||
| 14 | 0.808535 | 22.001365 |
|
||
| 15 | 0.850277 | 23.137225 |
|
||
| 16 | 0.850277 | 23.137225 |
|
||
| 17 | 1.119311 | 30.457991 |
|
||
| 18 | 1.155756 | 31.449720 |
|
||
| 19 | 1.235226 | 33.612210 |
|
||
| 20 | 1.305926 | 35.536064 |
|
||
-------------------------------------------------------------
|
||
|
||
---------------------------------------------------------------
|
||
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 1.720563 2.960336 0.686800
|
||
3 -0.000000 0.000000 -0.028024 0.000785 0.000234
|
||
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 -0.501633 0.251636 0.103967
|
||
9 -0.191427 -1.340508 0.000000 1.833605 0.785364
|
||
10 1.340508 -0.191427 0.000000 1.833605 0.785364
|
||
11 -0.000000 0.000000 -0.328448 0.107878 0.053481
|
||
12 -0.000000 0.000000 -0.000000 0.000000 0.000000
|
||
13 -0.114726 -0.114721 0.000000 0.026323 0.014189
|
||
14 0.114721 -0.114726 -0.000000 0.026323 0.014189
|
||
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 0.077785 0.006051 0.004662
|
||
19 0.000000 -0.000000 0.056249 0.003164 0.002606
|
||
20 0.000000 -0.000000 0.000000 0.000000 0.000000
|
||
---------------------------------------------------------------
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 1: 5.182132 eV f = 0.0000 <S**2> = 1.5475
|
||
-------------------------------------------------------------
|
||
1A -> 2A = 0.669767
|
||
1A -> 4A = 0.223198
|
||
1B -> 2B = -0.669767
|
||
1B -> 4B = -0.223198
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 2: 9.469594 eV f = 0.6868 <S**2> = 0.0428
|
||
-------------------------------------------------------------
|
||
1A -> 2A = 0.694181
|
||
1A -> 3A = -0.130478
|
||
1B -> 2B = 0.694181
|
||
1B -> 3B = -0.130478
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 3: 12.139163 eV f = 0.0002 <S**2> = 1.8608
|
||
-------------------------------------------------------------
|
||
1A -> 2A = 0.130131
|
||
1A -> 3A = 0.686298
|
||
1B -> 2B = 0.130131
|
||
1B -> 3B = 0.686298
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 4: 13.969314 eV f = 0.0000 <S**2> = 0.6249
|
||
-------------------------------------------------------------
|
||
1A -> 3A = 0.663187
|
||
1A -> 4A = 0.226287
|
||
1B -> 3B = -0.663187
|
||
1B -> 4B = -0.226287
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 5: 14.572057 eV f = 0.0000 <S**2> = 1.8675
|
||
-------------------------------------------------------------
|
||
1A -> 5A = 0.705865
|
||
1B -> 5B = 0.130361
|
||
1B -> 6B = -0.693773
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 6: 14.572057 eV f = 0.0000 <S**2> = 1.8675
|
||
-------------------------------------------------------------
|
||
1A -> 6A = -0.705865
|
||
1B -> 5B = 0.693773
|
||
1B -> 6B = 0.130361
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 7: 14.679622 eV f = 0.0000 <S**2> = 1.3726
|
||
-------------------------------------------------------------
|
||
1A -> 2A = -0.208478
|
||
1A -> 3A = -0.244521
|
||
1A -> 4A = 0.626150
|
||
1B -> 2B = 0.208478
|
||
1B -> 3B = 0.244521
|
||
1B -> 4B = -0.626150
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 8: 16.864123 eV f = 0.1040 <S**2> = 0.1028
|
||
-------------------------------------------------------------
|
||
1A -> 4A = -0.702510
|
||
1B -> 4B = -0.702510
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 9: 17.482642 eV f = 0.7854 <S**2> = 0.1389
|
||
-------------------------------------------------------------
|
||
1A -> 6A = -0.701463
|
||
1B -> 5B = -0.671244
|
||
1B -> 6B = -0.220514
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 10: 17.482642 eV f = 0.7854 <S**2> = 0.1389
|
||
-------------------------------------------------------------
|
||
1A -> 5A = 0.701463
|
||
1B -> 5B = -0.220514
|
||
1B -> 6B = 0.671244
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 11: 20.235199 eV f = 0.0535 <S**2> = 1.8694
|
||
-------------------------------------------------------------
|
||
1A -> 7A = 0.702289
|
||
1B -> 7B = 0.702289
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 12: 21.988854 eV f = 0.0000 <S**2> = 0.1290
|
||
-------------------------------------------------------------
|
||
1A -> 7A = 0.705550
|
||
1B -> 7B = -0.705550
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 13: 22.001365 eV f = 0.0142 <S**2> = 1.8608
|
||
-------------------------------------------------------------
|
||
1A -> 8A = -0.451328
|
||
1A -> 9A = -0.542599
|
||
1B -> 8B = -0.632727
|
||
1B -> 9B = 0.312677
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 14: 22.001365 eV f = 0.0142 <S**2> = 1.8608
|
||
-------------------------------------------------------------
|
||
1A -> 8A = 0.542599
|
||
1A -> 9A = -0.451328
|
||
1B -> 8B = -0.312677
|
||
1B -> 9B = -0.632727
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 15: 23.137225 eV f = 0.0000 <S**2> = 0.1326
|
||
-------------------------------------------------------------
|
||
1A -> 9A = -0.706697
|
||
1B -> 8B = 0.690106
|
||
1B -> 9B = 0.152710
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 16: 23.137225 eV f = 0.0000 <S**2> = 0.1326
|
||
-------------------------------------------------------------
|
||
1A -> 8A = 0.706697
|
||
1B -> 8B = -0.152710
|
||
1B -> 9B = 0.690106
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 17: 30.457991 eV f = 0.0000 <S**2> = 1.8684
|
||
-------------------------------------------------------------
|
||
1A -> 10A = 0.702625
|
||
1B -> 10B = 0.702625
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 18: 31.449720 eV f = 0.0047 <S**2> = 0.1372
|
||
-------------------------------------------------------------
|
||
1A -> 10A = 0.704967
|
||
1B -> 10B = -0.704967
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 19: 33.612210 eV f = 0.0026 <S**2> = 1.8195
|
||
-------------------------------------------------------------
|
||
1A -> 11A = -0.701946
|
||
1B -> 11B = 0.701946
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 20: 35.536064 eV f = 0.0000 <S**2> = 0.4455
|
||
-------------------------------------------------------------
|
||
1A -> 11A = 0.690124
|
||
1A -> 12A = -0.148289
|
||
1B -> 11B = 0.690124
|
||
1B -> 12B = 0.148289
|
||
|
||
Thomas-Reiche-Kuhn sum rule = 2.450854
|
||
|
||
|
||
-------------------------------------------------------------------------------
|
||
Tr@BSE@UG0W0 correlation energy (spin-conserved) = -0.0000000000
|
||
Tr@BSE@UG0W0 correlation energy (spin-flip) = 0.0000000000
|
||
Tr@BSE@UG0W0 correlation energy = -0.0000000000
|
||
Tr@BSE@UG0W0 total energy = -1.0452612194
|
||
-------------------------------------------------------------------------------
|
||
|
||
Total CPU time for G0W0 = 0.551 seconds
|
||
|
||
Total CPU time for QuAcK = 28.338 seconds
|
||
|