2919 lines
210 KiB
Plaintext
2919 lines
210 KiB
Plaintext
210 significant shell pairs computed in 0.000103 seconds
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0
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Computed Electron repulsion integrals Integrals in parallel in 3.846640 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 2.3621576568
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------------------
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Nuclear repulsion energy = 0.4233417685
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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 = 1.220 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 | -1.0120304835 | -0.6119092088 | 1.000000 |
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| 2 | -1.0516120717 | -0.5454336114 | 0.013721 |
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| 3 | -1.0533551260 | -0.5315482773 | 0.003319 |
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| 4 | -1.0534488694 | -0.5286514659 | 0.001157 |
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||
| 5 | -1.0534584823 | -0.5281212884 | 0.000812 |
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||
| 6 | -1.0534631140 | -0.5281221953 | 0.000755 |
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||
| 7 | -1.0534673549 | -0.5282477585 | 0.000740 |
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||
| 8 | -1.0534714919 | -0.5284037851 | 0.000736 |
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||
| 9 | -1.0534755403 | -0.5285674556 | 0.000729 |
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||
| 10 | -1.0534794973 | -0.5287329645 | 0.000721 |
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||
| 11 | -1.0534833593 | -0.5288987051 | 0.000712 |
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||
| 12 | -1.0534871232 | -0.5290641368 | 0.000703 |
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||
| 13 | -1.0534907860 | -0.5292289972 | 0.000693 |
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||
| 14 | -1.0534943451 | -0.5293930997 | 0.000683 |
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||
| 15 | -1.0534977984 | -0.5295562807 | 0.000672 |
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||
| 16 | -1.0535011443 | -0.5297183858 | 0.000662 |
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||
| 17 | -1.0535043813 | -0.5298792661 | 0.000650 |
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||
| 18 | -1.0535075085 | -0.5300387781 | 0.000639 |
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||
| 19 | -1.0535105253 | -0.5301967836 | 0.000627 |
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||
| 20 | -1.0535134316 | -0.5303531501 | 0.000616 |
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||
| 21 | -1.0535162274 | -0.5305077509 | 0.000604 |
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||
| 22 | -1.0535189134 | -0.5306604658 | 0.000591 |
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||
| 23 | -1.0535214902 | -0.5308111814 | 0.000579 |
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||
| 24 | -1.0535239590 | -0.5309597910 | 0.000567 |
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||
| 25 | -1.0535263213 | -0.5311061951 | 0.000554 |
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||
| 26 | -1.0535285785 | -0.5312503014 | 0.000541 |
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||
| 27 | -1.0535307328 | -0.5313920250 | 0.000529 |
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||
| 28 | -1.0535327860 | -0.5315312885 | 0.000516 |
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||
| 29 | -1.0535347407 | -0.5316680221 | 0.000503 |
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||
| 30 | -1.0535365992 | -0.5318021631 | 0.000491 |
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||
| 31 | -1.0535383641 | -0.5319336565 | 0.000478 |
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||
| 32 | -1.0535400382 | -0.5320624544 | 0.000465 |
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||
| 33 | -1.0535416244 | -0.5321885162 | 0.000453 |
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||
| 34 | -1.0535431256 | -0.5323118084 | 0.000440 |
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||
| 35 | -1.0535445448 | -0.5324323040 | 0.000428 |
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||
| 36 | -1.0535458850 | -0.5325499828 | 0.000416 |
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||
| 37 | -1.0535471493 | -0.5326648310 | 0.000404 |
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||
| 38 | -1.0535483407 | -0.5327768409 | 0.000392 |
|
||
| 39 | -1.0535494625 | -0.5328860106 | 0.000380 |
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||
| 40 | -1.0535505175 | -0.5329923436 | 0.000369 |
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||
| 41 | -1.0535515089 | -0.5330958489 | 0.000357 |
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||
| 42 | -1.0535524396 | -0.5331965403 | 0.000346 |
|
||
| 43 | -1.0535533125 | -0.5332944363 | 0.000335 |
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||
| 44 | -1.0535541306 | -0.5333895598 | 0.000324 |
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||
| 45 | -1.0535548966 | -0.5334819376 | 0.000314 |
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||
| 46 | -1.0535556132 | -0.5335716002 | 0.000303 |
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||
| 47 | -1.0535562831 | -0.5336585816 | 0.000293 |
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||
| 48 | -1.0535569089 | -0.5337429189 | 0.000283 |
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||
| 49 | -1.0535574930 | -0.5338246520 | 0.000274 |
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||
| 50 | -1.0535580379 | -0.5339038233 | 0.000264 |
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||
| 51 | -1.0535585457 | -0.5339804774 | 0.000255 |
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||
| 52 | -1.0535590187 | -0.5340546610 | 0.000246 |
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||
| 53 | -1.0535594589 | -0.5341264225 | 0.000238 |
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||
| 54 | -1.0535598685 | -0.5341958117 | 0.000229 |
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||
| 55 | -1.0535602492 | -0.5342628798 | 0.000221 |
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||
| 56 | -1.0535606030 | -0.5343276790 | 0.000213 |
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||
| 57 | -1.0535609314 | -0.5343902621 | 0.000205 |
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||
| 58 | -1.0535612363 | -0.5344506829 | 0.000197 |
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||
| 59 | -1.0535615190 | -0.5345089954 | 0.000190 |
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||
| 60 | -1.0535617812 | -0.5345652540 | 0.000183 |
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||
| 61 | -1.0535620241 | -0.5346195130 | 0.000176 |
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||
| 62 | -1.0535622490 | -0.5346718270 | 0.000170 |
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||
| 63 | -1.0535624573 | -0.5347222502 | 0.000163 |
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||
| 64 | -1.0535626499 | -0.5347708367 | 0.000157 |
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||
| 65 | -1.0535628282 | -0.5348176399 | 0.000151 |
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||
| 66 | -1.0535629929 | -0.5348627131 | 0.000145 |
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||
| 67 | -1.0535631452 | -0.5349061086 | 0.000139 |
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||
| 68 | -1.0535632859 | -0.5349478784 | 0.000134 |
|
||
| 69 | -1.0535634158 | -0.5349880736 | 0.000129 |
|
||
| 70 | -1.0535635357 | -0.5350267443 | 0.000124 |
|
||
| 71 | -1.0535636464 | -0.5350639400 | 0.000119 |
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||
| 72 | -1.0535637485 | -0.5350997093 | 0.000114 |
|
||
| 73 | -1.0535638426 | -0.5351340995 | 0.000110 |
|
||
| 74 | -1.0535639294 | -0.5351671572 | 0.000105 |
|
||
| 75 | -1.0535640094 | -0.5351989279 | 0.000101 |
|
||
| 76 | -1.0535640831 | -0.5352294560 | 0.000097 |
|
||
| 77 | -1.0535641510 | -0.5352587849 | 0.000093 |
|
||
| 78 | -1.0535642136 | -0.5352869570 | 0.000089 |
|
||
| 79 | -1.0535642711 | -0.5353140132 | 0.000086 |
|
||
| 80 | -1.0535643241 | -0.5353399938 | 0.000082 |
|
||
| 81 | -1.0535643729 | -0.5353649377 | 0.000079 |
|
||
| 82 | -1.0535644177 | -0.5353888828 | 0.000076 |
|
||
| 83 | -1.0535644590 | -0.5354118659 | 0.000072 |
|
||
| 84 | -1.0535644970 | -0.5354339226 | 0.000070 |
|
||
| 85 | -1.0535645319 | -0.5354550876 | 0.000067 |
|
||
| 86 | -1.0535645639 | -0.5354753945 | 0.000064 |
|
||
| 87 | -1.0535645934 | -0.5354948756 | 0.000061 |
|
||
| 88 | -1.0535646205 | -0.5355135624 | 0.000059 |
|
||
| 89 | -1.0535646454 | -0.5355314854 | 0.000056 |
|
||
| 90 | -1.0535646683 | -0.5355486741 | 0.000054 |
|
||
| 91 | -1.0535646893 | -0.5355651567 | 0.000052 |
|
||
| 92 | -1.0535647086 | -0.5355809609 | 0.000050 |
|
||
| 93 | -1.0535647263 | -0.5355961130 | 0.000047 |
|
||
| 94 | -1.0535647426 | -0.5356106389 | 0.000045 |
|
||
| 95 | -1.0535647575 | -0.5356245631 | 0.000044 |
|
||
| 96 | -1.0535647712 | -0.5356379095 | 0.000042 |
|
||
| 97 | -1.0535647838 | -0.5356507010 | 0.000040 |
|
||
| 98 | -1.0535647954 | -0.5356629599 | 0.000038 |
|
||
| 99 | -1.0535648060 | -0.5356747075 | 0.000037 |
|
||
| 100 | -1.0535648157 | -0.5356859643 | 0.000035 |
|
||
| 101 | -1.0535648246 | -0.5356967501 | 0.000034 |
|
||
| 102 | -1.0535648328 | -0.5357070839 | 0.000032 |
|
||
| 103 | -1.0535648403 | -0.5357169842 | 0.000031 |
|
||
| 104 | -1.0535648472 | -0.5357264685 | 0.000030 |
|
||
| 105 | -1.0535648535 | -0.5357355539 | 0.000028 |
|
||
| 106 | -1.0535648593 | -0.5357442566 | 0.000027 |
|
||
| 107 | -1.0535648646 | -0.5357525923 | 0.000026 |
|
||
| 108 | -1.0535648694 | -0.5357605762 | 0.000025 |
|
||
| 109 | -1.0535648739 | -0.5357682227 | 0.000024 |
|
||
| 110 | -1.0535648780 | -0.5357755457 | 0.000023 |
|
||
| 111 | -1.0535648817 | -0.5357825587 | 0.000022 |
|
||
| 112 | -1.0535648852 | -0.5357892745 | 0.000021 |
|
||
| 113 | -1.0535648883 | -0.5357957054 | 0.000020 |
|
||
| 114 | -1.0535648912 | -0.5358018633 | 0.000019 |
|
||
| 115 | -1.0535648939 | -0.5358077595 | 0.000018 |
|
||
| 116 | -1.0535648963 | -0.5358134051 | 0.000018 |
|
||
| 117 | -1.0535648985 | -0.5358188104 | 0.000017 |
|
||
| 118 | -1.0535649005 | -0.5358239855 | 0.000016 |
|
||
| 119 | -1.0535649024 | -0.5358289402 | 0.000015 |
|
||
| 120 | -1.0535649041 | -0.5358336835 | 0.000015 |
|
||
| 121 | -1.0535649057 | -0.5358382245 | 0.000014 |
|
||
| 122 | -1.0535649071 | -0.5358425716 | 0.000014 |
|
||
| 123 | -1.0535649084 | -0.5358467331 | 0.000013 |
|
||
| 124 | -1.0535649096 | -0.5358507167 | 0.000012 |
|
||
| 125 | -1.0535649107 | -0.5358545299 | 0.000012 |
|
||
| 126 | -1.0535649118 | -0.5358581800 | 0.000011 |
|
||
| 127 | -1.0535649127 | -0.5358616739 | 0.000011 |
|
||
| 128 | -1.0535649135 | -0.5358650181 | 0.000010 |
|
||
| 129 | -1.0535649143 | -0.5358682191 | 0.000010 |
|
||
| 130 | -1.0535649150 | -0.5358712829 | 0.000010 |
|
||
| 131 | -1.0535649157 | -0.5358742153 | 0.000009 |
|
||
| 132 | -1.0535649163 | -0.5358770220 | 0.000009 |
|
||
| 133 | -1.0535649168 | -0.5358797082 | 0.000008 |
|
||
| 134 | -1.0535649173 | -0.5358822791 | 0.000008 |
|
||
| 135 | -1.0535649178 | -0.5358847397 | 0.000008 |
|
||
| 136 | -1.0535649182 | -0.5358870945 | 0.000007 |
|
||
| 137 | -1.0535649186 | -0.5358893482 | 0.000007 |
|
||
| 138 | -1.0535649189 | -0.5358915051 | 0.000007 |
|
||
| 139 | -1.0535649193 | -0.5358935692 | 0.000006 |
|
||
| 140 | -1.0535649195 | -0.5358955445 | 0.000006 |
|
||
| 141 | -1.0535649198 | -0.5358974349 | 0.000006 |
|
||
| 142 | -1.0535649201 | -0.5358992440 | 0.000006 |
|
||
| 143 | -1.0535649203 | -0.5359009752 | 0.000005 |
|
||
| 144 | -1.0535649205 | -0.5359026319 | 0.000005 |
|
||
| 145 | -1.0535649207 | -0.5359042173 | 0.000005 |
|
||
| 146 | -1.0535649209 | -0.5359057344 | 0.000005 |
|
||
| 147 | -1.0535649210 | -0.5359071862 | 0.000005 |
|
||
| 148 | -1.0535649212 | -0.5359085754 | 0.000004 |
|
||
| 149 | -1.0535649213 | -0.5359099048 | 0.000004 |
|
||
| 150 | -1.0535649214 | -0.5359111769 | 0.000004 |
|
||
| 151 | -1.0535649215 | -0.5359123942 | 0.000004 |
|
||
| 152 | -1.0535649216 | -0.5359135590 | 0.000004 |
|
||
| 153 | -1.0535649217 | -0.5359146736 | 0.000003 |
|
||
| 154 | -1.0535649218 | -0.5359157401 | 0.000003 |
|
||
| 155 | -1.0535649219 | -0.5359167607 | 0.000003 |
|
||
| 156 | -1.0535649220 | -0.5359177372 | 0.000003 |
|
||
| 157 | -1.0535649220 | -0.5359186716 | 0.000003 |
|
||
| 158 | -1.0535649221 | -0.5359195657 | 0.000003 |
|
||
| 159 | -1.0535649222 | -0.5359204212 | 0.000003 |
|
||
| 160 | -1.0535649222 | -0.5359212398 | 0.000003 |
|
||
| 161 | -1.0535649222 | -0.5359220231 | 0.000002 |
|
||
| 162 | -1.0535649223 | -0.5359227725 | 0.000002 |
|
||
| 163 | -1.0535649223 | -0.5359234897 | 0.000002 |
|
||
| 164 | -1.0535649224 | -0.5359241758 | 0.000002 |
|
||
| 165 | -1.0535649224 | -0.5359248324 | 0.000002 |
|
||
| 166 | -1.0535649224 | -0.5359254606 | 0.000002 |
|
||
| 167 | -1.0535649225 | -0.5359260616 | 0.000002 |
|
||
| 168 | -1.0535649225 | -0.5359266367 | 0.000002 |
|
||
| 169 | -1.0535649225 | -0.5359271870 | 0.000002 |
|
||
| 170 | -1.0535649225 | -0.5359277135 | 0.000002 |
|
||
| 171 | -1.0535649225 | -0.5359282173 | 0.000002 |
|
||
| 172 | -1.0535649226 | -0.5359286993 | 0.000001 |
|
||
| 173 | -1.0535649226 | -0.5359291605 | 0.000001 |
|
||
| 174 | -1.0535649226 | -0.5359296018 | 0.000001 |
|
||
| 175 | -1.0535649226 | -0.5359300240 | 0.000001 |
|
||
| 176 | -1.0535649226 | -0.5359304280 | 0.000001 |
|
||
| 177 | -1.0535649226 | -0.5359308145 | 0.000001 |
|
||
| 178 | -1.0535649226 | -0.5359311843 | 0.000001 |
|
||
| 179 | -1.0535649226 | -0.5359315381 | 0.000001 |
|
||
| 180 | -1.0535649227 | -0.5359318767 | 0.000001 |
|
||
| 181 | -1.0535649227 | -0.5359322006 | 0.000001 |
|
||
| 182 | -1.0535649227 | -0.5359325105 | 0.000001 |
|
||
| 183 | -1.0535649227 | -0.5359328070 | 0.000001 |
|
||
| 184 | -1.0535649227 | -0.5359330907 | 0.000001 |
|
||
| 185 | -1.0535649227 | -0.5359333622 | 0.000001 |
|
||
| 186 | -1.0535649227 | -0.5359336219 | 0.000001 |
|
||
| 187 | -1.0535649227 | -0.5359338704 | 0.000001 |
|
||
| 188 | -1.0535649227 | -0.5359341081 | 0.000001 |
|
||
| 189 | -1.0535649227 | -0.5359343356 | 0.000001 |
|
||
| 190 | -1.0535649227 | -0.5359345532 | 0.000001 |
|
||
| 191 | -1.0535649227 | -0.5359347614 | 0.000001 |
|
||
| 192 | -1.0535649227 | -0.5359349607 | 0.000001 |
|
||
| 193 | -1.0535649227 | -0.5359351513 | 0.000001 |
|
||
| 194 | -1.0535649227 | -0.5359353336 | 0.000001 |
|
||
| 195 | -1.0535649227 | -0.5359355081 | 0.000001 |
|
||
| 196 | -1.0535649227 | -0.5359356751 | 0.000001 |
|
||
| 197 | -1.0535649227 | -0.5359358348 | 0.000000 |
|
||
| 198 | -1.0535649227 | -0.5359359876 | 0.000000 |
|
||
| 199 | -1.0535649227 | -0.5359361338 | 0.000000 |
|
||
| 200 | -1.0535649227 | -0.5359362737 | 0.000000 |
|
||
| 201 | -1.0535649227 | -0.5359364076 | 0.000000 |
|
||
| 202 | -1.0535649227 | -0.5359365356 | 0.000000 |
|
||
| 203 | -1.0535649227 | -0.5359366581 | 0.000000 |
|
||
| 204 | -1.0535649227 | -0.5359367754 | 0.000000 |
|
||
| 205 | -1.0535649227 | -0.5359368875 | 0.000000 |
|
||
| 206 | -1.0535649227 | -0.5359369948 | 0.000000 |
|
||
| 207 | -1.0535649227 | -0.5359370975 | 0.000000 |
|
||
| 208 | -1.0535649227 | -0.5359371957 | 0.000000 |
|
||
| 209 | -1.0535649227 | -0.5359372897 | 0.000000 |
|
||
| 210 | -1.0535649227 | -0.5359373796 | 0.000000 |
|
||
| 211 | -1.0535649227 | -0.5359374656 | 0.000000 |
|
||
| 212 | -1.0535649227 | -0.5359375479 | 0.000000 |
|
||
| 213 | -1.0535649227 | -0.5359376267 | 0.000000 |
|
||
| 214 | -1.0535649227 | -0.5359377020 | 0.000000 |
|
||
| 215 | -1.0535649227 | -0.5359377741 | 0.000000 |
|
||
| 216 | -1.0535649227 | -0.5359378430 | 0.000000 |
|
||
| 217 | -1.0535649227 | -0.5359379090 | 0.000000 |
|
||
| 218 | -1.0535649227 | -0.5359379722 | 0.000000 |
|
||
| 219 | -1.0535649227 | -0.5359380326 | 0.000000 |
|
||
| 220 | -1.0535649227 | -0.5359380903 | 0.000000 |
|
||
| 221 | -1.0535649227 | -0.5359381456 | 0.000000 |
|
||
| 222 | -1.0535649227 | -0.5359381985 | 0.000000 |
|
||
| 223 | -1.0535649227 | -0.5359382491 | 0.000000 |
|
||
| 224 | -1.0535649227 | -0.5359382975 | 0.000000 |
|
||
| 225 | -1.0535649227 | -0.5359383439 | 0.000000 |
|
||
| 226 | -1.0535649227 | -0.5359383882 | 0.000000 |
|
||
| 227 | -1.0535649227 | -0.5359384306 | 0.000000 |
|
||
| 228 | -1.0535649227 | -0.5359384712 | 0.000000 |
|
||
| 229 | -1.0535649227 | -0.5359385100 | 0.000000 |
|
||
| 230 | -1.0535649227 | -0.5359385471 | 0.000000 |
|
||
| 231 | -1.0535649227 | -0.5359385826 | 0.000000 |
|
||
| 232 | -1.0535649227 | -0.5359386166 | 0.000000 |
|
||
| 233 | -1.0535649227 | -0.5359386492 | 0.000000 |
|
||
| 234 | -1.0535649227 | -0.5359386803 | 0.000000 |
|
||
----------------------------------------------------------
|
||
|
||
-------------------------------------------------
|
||
Summary
|
||
-------------------------------------------------
|
||
One-electron energy: -1.9832083081 au
|
||
One-electron a energy: -0.9916041541 au
|
||
One-electron b energy: -0.9916041541 au
|
||
Kinetic energy: 0.8284485259 au
|
||
Kinetic a energy: 0.4142242630 au
|
||
Kinetic b energy: 0.4142242630 au
|
||
Potential energy: -2.8116568341 au
|
||
Potential a energy: -1.4058284170 au
|
||
Potential b energy: -1.4058284170 au
|
||
-------------------------------------------------
|
||
Two-electron energy: 0.5063016168 au
|
||
Two-electron aa energy: -0.0000000000 au
|
||
Two-electron ab energy: 0.5063016168 au
|
||
Two-electron bb energy: -0.0000000000 au
|
||
Hartree energy: 1.0422402971 au
|
||
Hartree aa energy: 0.2679693401 au
|
||
Hartree ab energy: 0.5063016168 au
|
||
Hartree bb energy: 0.2679693401 au
|
||
Exchange energy: -0.5359386803 au
|
||
Exchange a energy: -0.2679693401 au
|
||
Exchange b energy: -0.2679693401 au
|
||
-------------------------------------------------
|
||
Electronic energy: -1.4769066913 au
|
||
Nuclear repulsion: 0.4233417685 au
|
||
UHF energy: -1.0535649227 au
|
||
-------------------------------------------------
|
||
UHF HOMO a energy: -13.205754 eV
|
||
UHF LUMO a energy: 2.018664 eV
|
||
UHF HOMOa-LUMOa gap: 15.224418 eV
|
||
-------------------------------------------------
|
||
UHF HOMO b energy: -13.205754 eV
|
||
UHF LUMO b energy: 2.018664 eV
|
||
UHF HOMOb-LUMOb gap : 15.224418 eV
|
||
-------------------------------------------------
|
||
S (exact) : 1.000000
|
||
S : 1.181110
|
||
<S**2> (exact) : 0.000000
|
||
<S**2> : 0.098755
|
||
-------------------------------------------------
|
||
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 0.79049331 -0.47655868 0.09849478 -0.18661373 0.00000000
|
||
2 -0.02076941 -0.03255997 0.21848897 0.20135887 0.00000000
|
||
3 -0.04251478 0.36525439 -1.98483692 -1.74274087 0.00000000
|
||
4 -0.01590046 -1.14078451 1.49209551 2.28840713 0.00000000
|
||
5 0.00000000 0.00000000 0.00000000 0.00000000 -0.49166637
|
||
6 0.00000000 0.00000000 0.00000000 0.00000000 -0.02251596
|
||
7 0.00519331 -0.02210496 -0.02633900 0.15056909 0.00000000
|
||
8 0.00000000 0.00000000 0.00000000 0.00000000 1.77074704
|
||
9 0.00000000 0.00000000 0.00000000 0.00000000 0.08109171
|
||
10 -0.00745571 0.10348024 0.08346125 -0.54362596 0.00000000
|
||
11 0.00000000 0.00000000 0.00000000 0.00000000 -0.94204364
|
||
12 0.00000000 0.00000000 0.00000000 0.00000000 -0.04314107
|
||
13 0.02372783 -0.00258251 -0.03284993 0.34404836 0.00000000
|
||
14 0.00093997 -0.00345282 0.01850959 0.01144558 0.00000000
|
||
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
16 0.00000000 0.00000000 0.00000000 0.00000000 -0.00434151
|
||
17 0.00093997 -0.00345282 0.01850959 0.01144558 0.00000000
|
||
18 0.00000000 0.00000000 0.00000000 0.00000000 -0.00019882
|
||
19 0.00152367 -0.00310186 0.01667856 0.01111524 0.00000000
|
||
20 0.00001859 -0.04044294 0.22325049 0.17050900 0.00000000
|
||
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
22 0.00000000 0.00000000 0.00000000 0.00000000 0.01257725
|
||
23 0.00001859 -0.04044294 0.22325049 0.17050900 0.00000000
|
||
24 0.00000000 0.00000000 0.00000000 0.00000000 0.00057598
|
||
25 0.00451861 -0.04196256 0.21168809 0.19234019 0.00000000
|
||
26 0.00000000 0.00000000 0.00000000 0.00000000 -0.71358731
|
||
27 0.00000000 0.00000000 0.00000000 0.00000000 -0.01461444
|
||
28 0.00238916 -0.01590448 -0.01284656 0.09531356 0.00000000
|
||
29 0.00000000 0.00000000 0.00000000 0.00000000 -0.31912595
|
||
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
31 0.00000000 0.00000000 0.00000000 0.00000000 -0.32564556
|
||
32 0.00000000 0.00000000 0.00000000 0.00000000 -0.03267887
|
||
33 0.00238916 -0.01590448 -0.01284656 0.09531356 0.00000000
|
||
34 0.00000000 0.00000000 0.00000000 0.00000000 -0.01491300
|
||
35 0.00620423 -0.03997331 -0.03847068 0.23056361 0.00000000
|
||
36 0.52793825 0.63125234 0.10600409 0.18817034 0.00000000
|
||
37 -0.02781907 0.03501395 0.17987269 -0.28366132 0.00000000
|
||
38 -0.07056650 -0.58244929 -1.54744602 2.25030485 0.00000000
|
||
39 -0.04482970 1.31162166 0.79265205 -2.54483549 0.00000000
|
||
40 0.00000000 0.00000000 0.00000000 0.00000000 -0.45534353
|
||
41 0.00000000 0.00000000 0.00000000 0.00000000 -0.02085255
|
||
42 -0.00643959 -0.02968854 0.05326623 0.12496592 0.00000000
|
||
43 0.00000000 0.00000000 0.00000000 0.00000000 1.64418314
|
||
44 0.00000000 0.00000000 0.00000000 0.00000000 0.07529569
|
||
45 0.00693509 0.12486517 -0.18512430 -0.45849962 0.00000000
|
||
46 0.00000000 0.00000000 0.00000000 0.00000000 -0.83769527
|
||
47 0.00000000 0.00000000 0.00000000 0.00000000 -0.03836242
|
||
48 -0.02696677 -0.03239298 0.07948153 0.29074961 0.00000000
|
||
49 0.00099746 0.00585037 0.01517670 -0.01590161 0.00000000
|
||
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
51 0.00000000 0.00000000 0.00000000 0.00000000 0.00464345
|
||
52 0.00099746 0.00585037 0.01517670 -0.01590161 0.00000000
|
||
53 0.00000000 0.00000000 0.00000000 0.00000000 0.00021265
|
||
54 0.00181152 0.00560744 0.01336145 -0.01479878 0.00000000
|
||
55 0.00006511 0.06131994 0.18011916 -0.23281321 0.00000000
|
||
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
57 0.00000000 0.00000000 0.00000000 0.00000000 -0.01359658
|
||
58 0.00006511 0.06131994 0.18011916 -0.23281321 0.00000000
|
||
59 0.00000000 0.00000000 0.00000000 0.00000000 -0.00062266
|
||
60 0.00480531 0.06330133 0.16567246 -0.24935373 0.00000000
|
||
61 0.00000000 0.00000000 0.00000000 0.00000000 -0.66156004
|
||
62 0.00000000 0.00000000 0.00000000 0.00000000 -0.01354891
|
||
63 -0.00271026 -0.02067313 0.03032161 0.08042949 0.00000000
|
||
64 0.00000000 0.00000000 0.00000000 0.00000000 -0.29585864
|
||
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
66 0.00000000 0.00000000 0.00000000 0.00000000 -0.30251258
|
||
67 0.00000000 0.00000000 0.00000000 0.00000000 -0.03029627
|
||
68 -0.00271026 -0.02067313 0.03032161 0.08042949 0.00000000
|
||
69 0.00000000 0.00000000 0.00000000 0.00000000 -0.01385362
|
||
70 -0.00674737 -0.04977256 0.08073739 0.19353738 0.00000000
|
||
6 7 8 9 10
|
||
1 0.00000000 -0.18866909 0.00000000 0.00000000 -0.51986405
|
||
2 0.00000000 -0.08001877 0.00000000 0.00000000 0.16931641
|
||
3 0.00000000 1.07803687 0.00000000 0.00000000 -2.55521653
|
||
4 0.00000000 -0.38613996 0.00000000 0.00000000 -1.04598835
|
||
5 0.02251596 0.00000000 0.60433052 -0.03508409 0.00000000
|
||
6 -0.49166637 0.00000000 0.03508409 0.60433052 0.00000000
|
||
7 0.00000000 -0.58600975 0.00000000 0.00000000 -0.65134892
|
||
8 -0.08109171 0.00000000 -2.20569374 0.12805038 0.00000000
|
||
9 1.77074704 0.00000000 -0.12805038 -2.20569374 0.00000000
|
||
10 0.00000000 2.09585956 0.00000000 0.00000000 2.46878282
|
||
11 0.04314107 0.00000000 1.43319260 -0.08320324 0.00000000
|
||
12 -0.94204364 0.00000000 0.08320324 1.43319260 0.00000000
|
||
13 0.00000000 -1.20814167 0.00000000 0.00000000 -3.47504748
|
||
14 0.00000000 -0.00595500 0.00000000 0.00000000 -0.01588225
|
||
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
16 0.00019882 0.00000000 -0.00442694 0.00025700 0.00000000
|
||
17 0.00000000 -0.00595500 0.00000000 0.00000000 -0.01588225
|
||
18 -0.00434151 0.00000000 -0.00025700 -0.00442694 0.00000000
|
||
19 0.00000000 -0.01562333 0.00000000 0.00000000 0.03065917
|
||
20 0.00000000 -0.08360591 0.00000000 0.00000000 0.09262978
|
||
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
22 -0.00057598 0.00000000 0.01129041 -0.00065546 0.00000000
|
||
23 0.00000000 -0.08360591 0.00000000 0.00000000 0.09262978
|
||
24 0.01257725 0.00000000 0.00065546 0.01129041 0.00000000
|
||
25 0.00000000 -0.09475233 0.00000000 0.00000000 -0.25474545
|
||
26 0.03267887 0.00000000 0.87585609 -0.05084736 0.00000000
|
||
27 -0.31912595 0.00000000 0.02273963 0.39169475 0.00000000
|
||
28 0.00000000 -0.37479648 0.00000000 0.00000000 -0.41339417
|
||
29 0.01461444 0.00000000 0.39169475 -0.02273963 0.00000000
|
||
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
31 0.01491300 0.00000000 0.38944409 -0.02260897 0.00000000
|
||
32 -0.71358731 0.00000000 0.05084736 0.87585609 0.00000000
|
||
33 0.00000000 -0.37479648 0.00000000 0.00000000 -0.41339417
|
||
34 -0.32564556 0.00000000 0.02260897 0.38944409 0.00000000
|
||
35 0.00000000 -0.84229688 0.00000000 0.00000000 -0.99574117
|
||
36 0.00000000 -0.15722624 0.00000000 0.00000000 0.38692911
|
||
37 0.00000000 -0.09590037 0.00000000 0.00000000 -0.24762744
|
||
38 0.00000000 1.22198707 0.00000000 0.00000000 2.88491902
|
||
39 0.00000000 -0.40811017 0.00000000 0.00000000 1.01564353
|
||
40 0.02085255 0.00000000 -0.65830929 0.03821780 0.00000000
|
||
41 -0.45534353 0.00000000 -0.03821780 -0.65830929 0.00000000
|
||
42 0.00000000 0.57864781 0.00000000 0.00000000 -0.69267507
|
||
43 -0.07529569 0.00000000 2.40654068 -0.13971044 0.00000000
|
||
44 1.64418314 0.00000000 0.13971044 2.40654068 0.00000000
|
||
45 0.00000000 -2.07230263 0.00000000 0.00000000 2.62216442
|
||
46 0.03836242 0.00000000 -1.51674396 0.08805377 0.00000000
|
||
47 -0.83769527 0.00000000 -0.08805377 -1.51674396 0.00000000
|
||
48 0.00000000 1.12971138 0.00000000 0.00000000 -3.53612908
|
||
49 0.00000000 -0.00610827 0.00000000 0.00000000 0.01297695
|
||
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
51 -0.00021265 0.00000000 -0.00425465 0.00024700 0.00000000
|
||
52 0.00000000 -0.00610827 0.00000000 0.00000000 0.01297695
|
||
53 0.00464345 0.00000000 -0.00024700 -0.00425465 0.00000000
|
||
54 0.00000000 -0.01674127 0.00000000 0.00000000 -0.03315357
|
||
55 0.00000000 -0.09395609 0.00000000 0.00000000 -0.14480711
|
||
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
57 0.00062266 0.00000000 0.01248667 -0.00072491 0.00000000
|
||
58 0.00000000 -0.09395609 0.00000000 0.00000000 -0.14480711
|
||
59 -0.01359658 0.00000000 0.00072491 0.01248667 0.00000000
|
||
60 0.00000000 -0.10024815 0.00000000 0.00000000 0.20914095
|
||
61 0.03029627 0.00000000 -0.95493995 0.05543853 0.00000000
|
||
62 -0.29585864 0.00000000 -0.02479287 -0.42706213 0.00000000
|
||
63 0.00000000 0.37032371 0.00000000 0.00000000 -0.43929769
|
||
64 0.01354891 0.00000000 -0.42706213 0.02479287 0.00000000
|
||
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
66 0.01385362 0.00000000 -0.42542391 0.02469776 0.00000000
|
||
67 -0.66156004 0.00000000 -0.05543853 -0.95493995 0.00000000
|
||
68 0.00000000 0.37032371 0.00000000 0.00000000 -0.43929769
|
||
69 -0.30251258 0.00000000 -0.02469776 -0.42542391 0.00000000
|
||
70 0.00000000 0.83170596 0.00000000 0.00000000 -1.05642298
|
||
11 12 13 14 15
|
||
1 -2.18819678 1.63759435 0.00000000 0.00000000 0.46674453
|
||
2 -1.14051054 1.14710861 0.00000000 0.00000000 0.15250185
|
||
3 5.50113026 -6.45255751 0.00000000 0.00000000 -1.04916924
|
||
4 -0.40158385 0.81034788 0.00000000 0.00000000 0.11041402
|
||
5 0.00000000 0.00000000 0.79607306 -1.25507621 0.00000000
|
||
6 0.00000000 0.00000000 1.25507621 0.79607306 0.00000000
|
||
7 0.26667757 0.04148505 0.00000000 0.00000000 1.48415843
|
||
8 0.00000000 0.00000000 -3.01906641 4.75981242 0.00000000
|
||
9 0.00000000 0.00000000 -4.75981242 -3.01906641 0.00000000
|
||
10 -1.00840244 -0.14952068 0.00000000 0.00000000 -5.62136875
|
||
11 0.00000000 0.00000000 0.56250477 -0.88683614 0.00000000
|
||
12 0.00000000 0.00000000 0.88683614 0.56250477 0.00000000
|
||
13 0.57855321 -1.41236873 0.00000000 0.00000000 1.29542776
|
||
14 -0.04646036 0.02109750 0.00000000 0.00000000 0.00627892
|
||
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
16 0.00000000 0.00000000 0.01505503 -0.02373552 0.00000000
|
||
17 -0.04646036 0.02109750 0.00000000 0.00000000 0.00627892
|
||
18 0.00000000 0.00000000 0.02373552 0.01505503 0.00000000
|
||
19 -0.04681255 0.04735898 0.00000000 0.00000000 0.02592636
|
||
20 -0.81268752 0.72385389 0.00000000 0.00000000 0.11253565
|
||
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
22 0.00000000 0.00000000 -0.09694791 0.15284655 0.00000000
|
||
23 -0.81268752 0.72385389 0.00000000 0.00000000 0.11253565
|
||
24 0.00000000 0.00000000 -0.15284655 -0.09694791 0.00000000
|
||
25 -0.75853456 0.53777953 0.00000000 0.00000000 0.17822621
|
||
26 0.00000000 0.00000000 1.17370663 -1.85044734 0.00000000
|
||
27 0.00000000 0.00000000 0.82754521 0.52489756 0.00000000
|
||
28 0.16173172 0.02996621 0.00000000 0.00000000 0.96627045
|
||
29 0.00000000 0.00000000 0.52489756 -0.82754521 0.00000000
|
||
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
31 0.00000000 0.00000000 0.53793254 -0.84809595 0.00000000
|
||
32 0.00000000 0.00000000 1.85044734 1.17370663 0.00000000
|
||
33 0.16173172 0.02996621 0.00000000 0.00000000 0.96627045
|
||
34 0.00000000 0.00000000 0.84809595 0.53793254 0.00000000
|
||
35 0.40186980 0.07669593 0.00000000 0.00000000 2.17808718
|
||
36 -1.71986098 -2.18538067 0.00000000 0.00000000 0.50386478
|
||
37 -0.76998326 -1.40370632 0.00000000 0.00000000 0.17585734
|
||
38 3.33073276 7.64489873 0.00000000 0.00000000 -1.19191369
|
||
39 -0.20335651 -0.87236184 0.00000000 0.00000000 0.08821790
|
||
40 0.00000000 0.00000000 0.73702163 -1.16197666 0.00000000
|
||
41 0.00000000 0.00000000 1.16197666 0.73702163 0.00000000
|
||
42 -0.21247184 -0.04307530 0.00000000 0.00000000 -1.45534308
|
||
43 0.00000000 0.00000000 -2.78906732 4.39719950 0.00000000
|
||
44 0.00000000 0.00000000 -4.39719950 -2.78906732 0.00000000
|
||
45 0.79818822 0.17186157 0.00000000 0.00000000 5.49609632
|
||
46 0.00000000 0.00000000 0.50276016 -0.79264372 0.00000000
|
||
47 0.00000000 0.00000000 0.79264372 0.50276016 0.00000000
|
||
48 0.08988241 -1.49833288 0.00000000 0.00000000 -1.19711976
|
||
49 -0.04057266 -0.03355064 0.00000000 0.00000000 0.00602331
|
||
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
51 0.00000000 0.00000000 -0.01547094 0.02439124 0.00000000
|
||
52 -0.04057266 -0.03355064 0.00000000 0.00000000 0.00602331
|
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62 -0.15164884 0.00000000 0.00000000 0.03628449 -0.00066467
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63 0.00000000 0.00029993 0.08939703 0.00000000 0.00000000
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64 -0.75731366 0.00000000 0.00000000 -0.00066467 -0.03628449
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65 0.00000000 -0.10322680 0.00034633 0.00000000 0.00000000
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68 0.00000000 -0.00029993 -0.08939703 0.00000000 0.00000000
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69 0.07635569 0.00000000 0.00000000 -0.09498494 0.00173997
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70 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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56 57 58 59 60
|
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|
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2 0.00000000 0.00000000 -0.77435834 -0.60409803 1.54224078
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4 0.00000000 0.00000000 -0.26665971 -1.18472502 0.49976674
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5 -0.22440099 0.28601050 0.00000000 0.00000000 0.00000000
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6 -0.28601050 -0.22440099 0.00000000 0.00000000 0.00000000
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8 0.81173704 -1.03460021 0.00000000 0.00000000 0.00000000
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9 1.03460021 0.81173704 0.00000000 0.00000000 0.00000000
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26 -0.53996682 0.68821522 0.00000000 0.00000000 0.00000000
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27 -0.30777920 -0.24148050 0.00000000 0.00000000 0.00000000
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28 0.00000000 0.00000000 0.99086695 0.98143619 -3.75629887
|
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29 -0.24148050 0.30777920 0.00000000 0.00000000 0.00000000
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30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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31 0.18544128 -0.23635436 0.00000000 0.00000000 0.00000000
|
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32 -0.68821522 -0.53996682 0.00000000 0.00000000 0.00000000
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33 0.00000000 0.00000000 0.99086695 0.98143619 -3.75629887
|
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34 0.23635436 0.18544128 0.00000000 0.00000000 0.00000000
|
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35 0.00000000 0.00000000 1.05782596 1.22985686 -6.19978981
|
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36 0.00000000 0.00000000 -0.53675993 4.38473080 2.65842822
|
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37 0.00000000 0.00000000 0.76906783 -0.56810799 -1.55602992
|
||
38 0.00000000 0.00000000 2.67603130 -3.30660580 -2.58836202
|
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39 0.00000000 0.00000000 0.24881566 -1.14504680 -0.52884801
|
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40 0.22434055 -0.28593346 0.00000000 0.00000000 0.00000000
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41 0.28593346 0.22434055 0.00000000 0.00000000 0.00000000
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42 0.00000000 0.00000000 1.65897507 -0.68216258 -4.10708423
|
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43 -0.81085618 1.03347752 0.00000000 0.00000000 0.00000000
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44 -1.03347752 -0.81085618 0.00000000 0.00000000 0.00000000
|
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45 0.00000000 0.00000000 -5.25191718 2.61840810 16.98031154
|
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46 -0.16247198 0.20707882 0.00000000 0.00000000 0.00000000
|
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47 -0.20707882 -0.16247198 0.00000000 0.00000000 0.00000000
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48 0.00000000 0.00000000 -1.85692962 0.08366563 0.30132020
|
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49 0.00000000 0.00000000 0.32544719 -0.54795960 -0.13130576
|
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50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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51 -0.55020191 0.70126037 0.00000000 0.00000000 0.00000000
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52 0.00000000 0.00000000 0.32544719 -0.54795960 -0.13130576
|
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53 -0.70126037 -0.55020191 0.00000000 0.00000000 0.00000000
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54 0.00000000 0.00000000 -0.97543277 0.70075178 0.03428684
|
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55 0.00000000 0.00000000 -0.50622391 0.72240824 0.24905983
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56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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57 0.63626385 -0.81095070 0.00000000 0.00000000 0.00000000
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58 0.00000000 0.00000000 -0.50622391 0.72240824 0.24905983
|
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59 0.81095070 0.63626385 0.00000000 0.00000000 0.00000000
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60 0.00000000 0.00000000 2.64618838 -0.35252804 -3.14891960
|
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61 0.54479161 -0.69436466 0.00000000 0.00000000 0.00000000
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62 0.31052932 0.24363821 0.00000000 0.00000000 0.00000000
|
||
63 0.00000000 0.00000000 0.97898916 -0.94321100 -3.74683180
|
||
64 0.24363821 -0.31052932 0.00000000 0.00000000 0.00000000
|
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65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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66 -0.19112181 0.24359449 0.00000000 0.00000000 0.00000000
|
||
67 0.69436466 0.54479161 0.00000000 0.00000000 0.00000000
|
||
68 0.00000000 0.00000000 0.97898916 -0.94321100 -3.74683180
|
||
69 -0.24359449 -0.19112181 0.00000000 0.00000000 0.00000000
|
||
70 0.00000000 0.00000000 1.05455952 -1.14955254 -6.15939673
|
||
61 62 63 64 65
|
||
1 0.00000000 0.00000000 -9.58367432 -3.47884853 0.00000000
|
||
2 0.00000000 0.00000000 1.25310553 0.98054182 0.00000000
|
||
3 0.00000000 0.00000000 6.64519829 2.05193811 0.00000000
|
||
4 0.00000000 0.00000000 2.40005437 1.00509002 0.00000000
|
||
5 0.27094080 -0.92321994 0.00000000 0.00000000 -0.05651802
|
||
6 0.92321994 0.27094080 0.00000000 0.00000000 1.02355458
|
||
7 0.00000000 0.00000000 2.29481556 0.84436784 0.00000000
|
||
8 -1.83053777 6.23748417 0.00000000 0.00000000 0.35767939
|
||
9 -6.23748417 -1.83053777 -0.00000000 0.00000000 -6.47765768
|
||
10 0.00000000 0.00000000 -8.69452220 -5.12600758 0.00000000
|
||
11 0.12684123 -0.43220643 0.00000000 0.00000000 -0.03203103
|
||
12 0.43220643 0.12684123 0.00000000 0.00000000 0.58008943
|
||
13 0.00000000 0.00000000 0.01157684 0.46627913 0.00000000
|
||
14 0.00000000 0.00000000 0.55808543 0.18861230 0.00000000
|
||
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
16 -0.00213632 0.00727943 0.00000000 0.00000000 0.00056114
|
||
17 0.00000000 0.00000000 0.55808543 0.18861230 0.00000000
|
||
18 -0.00727943 -0.00213632 0.00000000 0.00000000 -0.01016234
|
||
19 0.00000000 0.00000000 0.38978448 0.20356632 0.00000000
|
||
20 0.00000000 0.00000000 -0.72875768 -0.16781033 0.00000000
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||
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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||
22 0.00615999 -0.02098993 0.00000000 0.00000000 -0.00207170
|
||
23 0.00000000 0.00000000 -0.72875768 -0.16781033 0.00000000
|
||
24 0.02098993 0.00615999 0.00000000 0.00000000 0.03751890
|
||
25 0.00000000 0.00000000 -2.58865996 0.00780008 0.00000000
|
||
26 1.04042706 -3.54521355 0.00000000 0.00000000 -0.19517026
|
||
27 1.58546770 0.46529313 0.00000000 0.00000000 1.58071185
|
||
28 0.00000000 0.00000000 1.83074279 1.46877084 0.00000000
|
||
29 0.46529313 -1.58546770 0.00000000 0.00000000 -0.08728279
|
||
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
31 0.45334300 -1.54474811 0.00000000 0.00000000 -0.09337424
|
||
32 3.54521355 1.04042706 0.00000000 0.00000000 3.53457914
|
||
33 0.00000000 0.00000000 1.83074279 1.46877084 0.00000000
|
||
34 1.54474811 0.45334300 0.00000000 0.00000000 1.69102933
|
||
35 0.00000000 0.00000000 2.84291908 2.94248669 0.00000000
|
||
36 -0.00000000 0.00000000 8.06233152 -5.96373907 0.00000000
|
||
37 0.00000000 0.00000000 -0.87708780 1.26357222 0.00000000
|
||
38 0.00000000 0.00000000 -5.70735436 3.78156730 0.00000000
|
||
39 0.00000000 0.00000000 -1.97807875 1.62224064 0.00000000
|
||
40 0.24272741 -0.82708394 0.00000000 0.00000000 0.06083338
|
||
41 0.82708394 0.24272741 0.00000000 0.00000000 -1.10170675
|
||
42 0.00000000 0.00000000 1.94706832 -1.50899115 0.00000000
|
||
43 -1.65533011 5.64047108 0.00000000 0.00000000 -0.38782659
|
||
44 -5.64047108 -1.65533011 0.00000000 0.00000000 7.02363048
|
||
45 0.00000000 0.00000000 -6.88295364 7.59095454 0.00000000
|
||
46 0.11116638 -0.37879500 0.00000000 0.00000000 0.03408001
|
||
47 0.37879500 0.11116638 0.00000000 0.00000000 -0.61719699
|
||
48 0.00000000 0.00000000 -0.10856462 -0.44452549 0.00000000
|
||
49 0.00000000 0.00000000 -0.48867090 0.33714324 0.00000000
|
||
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
51 0.00187584 -0.00639184 0.00000000 0.00000000 0.00059535
|
||
52 0.00000000 0.00000000 -0.48867090 0.33714324 0.00000000
|
||
53 0.00639184 0.00187584 0.00000000 0.00000000 -0.01078185
|
||
54 0.00000000 0.00000000 -0.28474048 0.29341189 0.00000000
|
||
55 0.00000000 0.00000000 0.65341129 -0.36291380 0.00000000
|
||
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
57 -0.00498436 0.01698401 0.00000000 0.00000000 -0.00216648
|
||
58 0.00000000 0.00000000 0.65341129 -0.36291380 0.00000000
|
||
59 -0.01698401 -0.00498436 0.00000000 0.00000000 0.03923553
|
||
60 0.00000000 0.00000000 2.44694617 -0.76422778 0.00000000
|
||
61 0.94495825 -3.21990742 0.00000000 0.00000000 0.21237443
|
||
62 1.43998637 0.42259818 0.00000000 0.00000000 -1.72005094
|
||
63 0.00000000 0.00000000 1.32999541 -1.97384710 0.00000000
|
||
64 0.42259818 -1.43998637 0.00000000 0.00000000 0.09497673
|
||
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
66 0.40746895 -1.38843413 0.00000000 0.00000000 0.10084292
|
||
67 3.21990742 0.94495825 0.00000000 0.00000000 -3.84615083
|
||
68 0.00000000 0.00000000 1.32999541 -1.97384710 0.00000000
|
||
69 1.38843413 0.40746895 0.00000000 0.00000000 -1.82628900
|
||
70 0.00000000 0.00000000 1.90969240 -3.69691183 0.00000000
|
||
66 67 68 69 70
|
||
1 0.00000000 7.88821774 0.09093922 -54.66632630 -57.91854800
|
||
2 0.00000000 -2.06798819 -0.00348573 26.67153678 27.60867943
|
||
3 0.00000000 -4.96127284 0.52999133 31.96886704 35.29900078
|
||
4 0.00000000 -2.13656183 0.24751570 15.49613325 16.05616706
|
||
5 1.02355458 0.00000000 0.00000000 0.00000000 0.00000000
|
||
6 0.05651802 0.00000000 0.00000000 0.00000000 0.00000000
|
||
7 0.00000000 0.04358041 -1.26899519 0.11980723 0.62790825
|
||
8 -6.47765768 0.00000000 0.00000000 0.00000000 0.00000000
|
||
9 -0.35767939 0.00000000 0.00000000 0.00000000 0.00000000
|
||
10 0.00000000 -1.83243714 2.54392970 -0.25237645 -2.67956636
|
||
11 0.58008943 0.00000000 0.00000000 0.00000000 0.00000000
|
||
12 0.03203103 0.00000000 0.00000000 0.00000000 0.00000000
|
||
13 0.00000000 0.31016169 1.25962618 -0.04989912 0.77493092
|
||
14 0.00000000 -0.09733614 0.12508308 -3.53240801 -3.70670541
|
||
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
16 -0.01016234 0.00000000 0.00000000 0.00000000 0.00000000
|
||
17 0.00000000 -0.09733614 0.12508308 -3.53240801 -3.70670541
|
||
18 -0.00056114 0.00000000 0.00000000 0.00000000 0.00000000
|
||
19 0.00000000 -0.78536250 0.58279825 -3.55150239 -3.55737917
|
||
20 0.00000000 0.28063061 0.08970464 -3.27520750 -3.60694679
|
||
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
22 0.03751890 0.00000000 0.00000000 0.00000000 0.00000000
|
||
23 0.00000000 0.28063061 0.08970464 -3.27520750 -3.60694679
|
||
24 0.00207170 0.00000000 0.00000000 0.00000000 0.00000000
|
||
25 0.00000000 0.84898840 2.56051726 -3.33436211 -3.50110226
|
||
26 3.53457914 0.00000000 0.00000000 0.00000000 0.00000000
|
||
27 0.08728279 0.00000000 0.00000000 0.00000000 0.00000000
|
||
28 0.00000000 0.26652431 -0.46611993 0.16917832 0.44919540
|
||
29 1.58071185 0.00000000 0.00000000 0.00000000 0.00000000
|
||
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
31 1.69102933 0.00000000 0.00000000 0.00000000 0.00000000
|
||
32 0.19517026 0.00000000 0.00000000 0.00000000 0.00000000
|
||
33 0.00000000 0.26652431 -0.46611993 0.16917832 0.44919540
|
||
34 0.09337424 0.00000000 0.00000000 0.00000000 0.00000000
|
||
35 0.00000000 1.24005416 1.15472178 0.05367552 1.49823471
|
||
36 0.00000000 8.16398658 -0.06447028 -54.55074490 58.02891688
|
||
37 0.00000000 -2.10612144 -0.00318524 26.61620230 -27.66222258
|
||
38 0.00000000 -5.14618476 -0.54566857 31.89819756 -35.36337719
|
||
39 0.00000000 -2.20440106 -0.25493207 15.46411722 -16.08747535
|
||
40 -1.10170675 0.00000000 0.00000000 0.00000000 0.00000000
|
||
41 -0.06083338 0.00000000 0.00000000 0.00000000 0.00000000
|
||
42 0.00000000 -0.00620282 -1.26526861 -0.11859247 0.62806400
|
||
43 7.02363048 0.00000000 0.00000000 0.00000000 0.00000000
|
||
44 0.38782659 0.00000000 0.00000000 0.00000000 0.00000000
|
||
45 0.00000000 1.71508810 2.51426659 0.24708876 -2.67982926
|
||
46 -0.61719699 0.00000000 0.00000000 0.00000000 0.00000000
|
||
47 -0.03408001 0.00000000 0.00000000 0.00000000 0.00000000
|
||
48 0.00000000 -0.31713317 1.26148828 0.05152017 0.77479087
|
||
49 0.00000000 -0.11256723 -0.12581152 -3.52494784 3.71374789
|
||
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
51 -0.01078185 0.00000000 0.00000000 0.00000000 0.00000000
|
||
52 0.00000000 -0.11256723 -0.12581152 -3.52494784 3.71374789
|
||
53 -0.00059535 0.00000000 0.00000000 0.00000000 0.00000000
|
||
54 0.00000000 -0.80084306 -0.58473674 -3.54436647 3.56440985
|
||
55 0.00000000 0.29881196 -0.08874633 -3.26790542 3.61344300
|
||
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
57 0.03923553 0.00000000 0.00000000 0.00000000 0.00000000
|
||
58 0.00000000 0.29881196 -0.08874633 -3.26790542 3.61344300
|
||
59 0.00216648 0.00000000 0.00000000 0.00000000 0.00000000
|
||
60 0.00000000 0.90714490 -2.55848679 -3.32742530 3.50776114
|
||
61 -3.84615083 0.00000000 0.00000000 0.00000000 0.00000000
|
||
62 -0.09497673 0.00000000 0.00000000 0.00000000 0.00000000
|
||
63 0.00000000 -0.24513751 -0.45814862 -0.16829609 0.44948162
|
||
64 -1.72005094 0.00000000 0.00000000 0.00000000 0.00000000
|
||
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
66 -1.82628900 0.00000000 0.00000000 0.00000000 0.00000000
|
||
67 -0.21237443 0.00000000 0.00000000 0.00000000 0.00000000
|
||
68 0.00000000 -0.24513751 -0.45814862 -0.16829609 0.44948162
|
||
69 -0.10084292 0.00000000 0.00000000 0.00000000 0.00000000
|
||
70 0.00000000 -1.21370198 1.17139957 -0.05056746 1.49824028
|
||
|
||
-----------------------------------------
|
||
UHF spin-down orbital coefficients
|
||
-----------------------------------------
|
||
1 2 3 4 5
|
||
1 -0.52793825 -0.63125234 0.10600409 -0.18817034 0.00000000
|
||
2 0.02781907 -0.03501395 0.17987269 0.28366132 0.00000000
|
||
3 0.07056650 0.58244929 -1.54744602 -2.25030485 0.00000000
|
||
4 0.04482970 -1.31162166 0.79265205 2.54483549 0.00000000
|
||
5 0.00000000 0.00000000 0.00000000 0.00000000 0.39592257
|
||
6 0.00000000 0.00000000 0.00000000 0.00000000 0.22587138
|
||
7 -0.00643959 -0.02968854 -0.05326623 0.12496592 0.00000000
|
||
8 0.00000000 0.00000000 0.00000000 0.00000000 -1.42962217
|
||
9 0.00000000 0.00000000 0.00000000 0.00000000 -0.81559064
|
||
10 0.00693509 0.12486517 0.18512430 -0.45849962 0.00000000
|
||
11 0.00000000 0.00000000 0.00000000 0.00000000 0.72837855
|
||
12 0.00000000 0.00000000 0.00000000 0.00000000 0.41553547
|
||
13 -0.02696677 -0.03239298 -0.07948153 0.29074961 0.00000000
|
||
14 -0.00099746 -0.00585037 0.01517670 0.01590161 0.00000000
|
||
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
16 0.00000000 0.00000000 0.00000000 0.00000000 0.00403749
|
||
17 -0.00099746 -0.00585037 0.01517670 0.01590161 0.00000000
|
||
18 0.00000000 0.00000000 0.00000000 0.00000000 0.00230337
|
||
19 -0.00181152 -0.00560744 0.01336145 0.01479878 0.00000000
|
||
20 -0.00006511 -0.06131994 0.18011916 0.23281321 0.00000000
|
||
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
22 0.00000000 0.00000000 0.00000000 0.00000000 -0.01182226
|
||
23 -0.00006511 -0.06131994 0.18011916 0.23281321 0.00000000
|
||
24 0.00000000 0.00000000 0.00000000 0.00000000 -0.00674453
|
||
25 -0.00480531 -0.06330133 0.16567246 0.24935373 0.00000000
|
||
26 0.00000000 0.00000000 0.00000000 0.00000000 0.57522844
|
||
27 0.00000000 0.00000000 0.00000000 0.00000000 0.14675953
|
||
28 -0.00271026 -0.02067313 -0.03032161 0.08042949 0.00000000
|
||
29 0.00000000 0.00000000 0.00000000 0.00000000 0.25724998
|
||
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
31 0.00000000 0.00000000 0.00000000 0.00000000 0.26303560
|
||
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|
||
14 0.00000000 0.00000000 0.48867090 -0.33714324 0.00000000
|
||
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
16 0.00171604 -0.00643658 0.00000000 0.00000000 -0.00128247
|
||
17 0.00000000 0.00000000 0.48867090 -0.33714324 0.00000000
|
||
18 0.00643658 0.00171604 0.00000000 0.00000000 0.01072185
|
||
19 0.00000000 0.00000000 0.28474048 -0.29341189 0.00000000
|
||
20 0.00000000 0.00000000 -0.65341129 0.36291380 0.00000000
|
||
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
22 -0.00455976 0.01710290 0.00000000 0.00000000 0.00466695
|
||
23 0.00000000 0.00000000 -0.65341129 0.36291380 0.00000000
|
||
24 -0.01710290 -0.00455976 0.00000000 0.00000000 -0.03901717
|
||
25 0.00000000 0.00000000 -2.44694617 0.76422778 0.00000000
|
||
26 -0.86445992 3.24244644 0.00000000 0.00000000 0.45748812
|
||
27 -1.45006613 -0.38659823 0.00000000 0.00000000 -1.71047851
|
||
28 0.00000000 0.00000000 1.32999541 -1.97384710 0.00000000
|
||
29 -0.38659823 1.45006613 0.00000000 0.00000000 0.20459490
|
||
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
31 -0.37275781 1.39815303 0.00000000 0.00000000 0.21723160
|
||
32 -3.24244644 -0.86445992 0.00000000 0.00000000 -3.82474623
|
||
33 0.00000000 0.00000000 1.32999541 -1.97384710 0.00000000
|
||
34 -1.39815303 -0.37275781 0.00000000 0.00000000 -1.81612534
|
||
35 0.00000000 0.00000000 1.90969240 -3.69691183 0.00000000
|
||
36 0.00000000 0.00000000 9.58367432 3.47884853 0.00000000
|
||
37 0.00000000 0.00000000 -1.25310553 -0.98054182 0.00000000
|
||
38 -0.00000000 0.00000000 -6.64519829 -2.05193811 0.00000000
|
||
39 0.00000000 0.00000000 -2.40005437 -1.00509002 0.00000000
|
||
40 -0.24786012 0.92968238 0.00000000 0.00000000 -0.12174875
|
||
41 -0.92968238 -0.24786012 0.00000000 0.00000000 1.01785830
|
||
42 0.00000000 0.00000000 2.29481556 0.84436784 0.00000000
|
||
43 1.67459940 -6.28114593 0.00000000 0.00000000 0.77049797
|
||
44 6.28114593 1.67459940 0.00000000 0.00000000 -6.44160822
|
||
45 -0.00000000 0.00000000 -8.69452220 -5.12600758 0.00000000
|
||
46 -0.11603599 0.43523183 0.00000000 0.00000000 -0.06899990
|
||
47 -0.43523183 -0.11603599 0.00000000 0.00000000 0.57686112
|
||
48 0.00000000 0.00000000 0.01157684 0.46627913 0.00000000
|
||
49 0.00000000 0.00000000 -0.55808543 -0.18861230 0.00000000
|
||
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
51 -0.00195434 0.00733039 0.00000000 0.00000000 -0.00120878
|
||
52 0.00000000 0.00000000 -0.55808543 -0.18861230 0.00000000
|
||
53 -0.00733039 -0.00195434 0.00000000 0.00000000 0.01010579
|
||
54 0.00000000 0.00000000 -0.38978448 -0.20356632 0.00000000
|
||
55 0.00000000 0.00000000 0.72875768 0.16781033 0.00000000
|
||
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
57 0.00563524 -0.02113686 0.00000000 0.00000000 0.00446276
|
||
58 0.00000000 0.00000000 0.72875768 0.16781033 0.00000000
|
||
59 0.02113686 0.00563524 0.00000000 0.00000000 -0.03731010
|
||
60 0.00000000 0.00000000 2.58865996 -0.00780008 0.00000000
|
||
61 -0.95179600 3.57002969 0.00000000 0.00000000 -0.42042760
|
||
62 -1.59656581 -0.42565611 0.00000000 0.00000000 1.57191487
|
||
63 0.00000000 0.00000000 1.83074279 1.46877084 0.00000000
|
||
64 -0.42565611 1.59656581 0.00000000 0.00000000 -0.18802094
|
||
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
66 -0.41472398 1.55556119 0.00000000 0.00000000 -0.20114287
|
||
67 -3.57002969 -0.95179600 0.00000000 0.00000000 3.51490850
|
||
68 0.00000000 0.00000000 1.83074279 1.46877084 0.00000000
|
||
69 -1.55556119 -0.41472398 0.00000000 0.00000000 1.68161841
|
||
70 0.00000000 0.00000000 2.84291908 2.94248669 0.00000000
|
||
66 67 68 69 70
|
||
1 0.00000000 8.16398658 0.06447028 -54.55074490 -58.02891688
|
||
2 0.00000000 -2.10612144 0.00318524 26.61620230 27.66222258
|
||
3 0.00000000 -5.14618476 0.54566857 31.89819756 35.36337719
|
||
4 0.00000000 -2.20440106 0.25493207 15.46411722 16.08747535
|
||
5 -1.09557554 0.00000000 0.00000000 0.00000000 0.00000000
|
||
6 -0.13104472 0.00000000 0.00000000 0.00000000 0.00000000
|
||
7 0.00000000 0.00620282 -1.26526861 0.11859247 0.62806400
|
||
8 6.98454257 0.00000000 0.00000000 0.00000000 0.00000000
|
||
9 0.83543980 0.00000000 0.00000000 0.00000000 0.00000000
|
||
10 0.00000000 -1.71508810 2.51426659 -0.24708876 -2.67982926
|
||
11 -0.61376216 0.00000000 0.00000000 0.00000000 0.00000000
|
||
12 -0.07341373 0.00000000 0.00000000 0.00000000 0.00000000
|
||
13 0.00000000 0.31713317 1.26148828 -0.05152017 0.77479087
|
||
14 0.00000000 -0.11256723 0.12581152 -3.52494784 -3.71374789
|
||
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
16 0.01072185 0.00000000 0.00000000 0.00000000 0.00000000
|
||
17 0.00000000 -0.11256723 0.12581152 -3.52494784 -3.71374789
|
||
18 0.00128247 0.00000000 0.00000000 0.00000000 0.00000000
|
||
19 0.00000000 -0.80084306 0.58473674 -3.54436647 -3.56440985
|
||
20 0.00000000 0.29881196 0.08874633 -3.26790542 -3.61344300
|
||
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
22 -0.03901717 0.00000000 0.00000000 0.00000000 0.00000000
|
||
23 0.00000000 0.29881196 0.08874633 -3.26790542 -3.61344300
|
||
24 -0.00466695 0.00000000 0.00000000 0.00000000 0.00000000
|
||
25 0.00000000 0.90714490 2.55848679 -3.32742530 -3.50776114
|
||
26 -3.82474623 0.00000000 0.00000000 0.00000000 0.00000000
|
||
27 -0.20459490 0.00000000 0.00000000 0.00000000 0.00000000
|
||
28 0.00000000 0.24513751 -0.45814862 0.16829609 0.44948162
|
||
29 -1.71047851 0.00000000 0.00000000 0.00000000 0.00000000
|
||
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
31 -1.81612534 0.00000000 0.00000000 0.00000000 0.00000000
|
||
32 -0.45748812 0.00000000 0.00000000 0.00000000 0.00000000
|
||
33 0.00000000 0.24513751 -0.45814862 0.16829609 0.44948162
|
||
34 -0.21723160 0.00000000 0.00000000 0.00000000 0.00000000
|
||
35 0.00000000 1.21370198 1.17139957 0.05056746 1.49824028
|
||
36 0.00000000 7.88821774 -0.09093922 -54.66632630 57.91854800
|
||
37 0.00000000 -2.06798819 0.00348573 26.67153678 -27.60867943
|
||
38 0.00000000 -4.96127284 -0.52999133 31.96886704 -35.29900078
|
||
39 0.00000000 -2.13656183 -0.24751570 15.49613325 -16.05616706
|
||
40 1.01785830 0.00000000 0.00000000 0.00000000 0.00000000
|
||
41 0.12174875 0.00000000 0.00000000 0.00000000 0.00000000
|
||
42 0.00000000 -0.04358041 -1.26899519 -0.11980723 0.62790825
|
||
43 -6.44160822 0.00000000 0.00000000 0.00000000 0.00000000
|
||
44 -0.77049797 0.00000000 0.00000000 0.00000000 0.00000000
|
||
45 0.00000000 1.83243714 2.54392970 0.25237645 -2.67956636
|
||
46 0.57686112 0.00000000 0.00000000 0.00000000 0.00000000
|
||
47 0.06899990 0.00000000 0.00000000 0.00000000 0.00000000
|
||
48 0.00000000 -0.31016169 1.25962618 0.04989912 0.77493092
|
||
49 0.00000000 -0.09733614 -0.12508308 -3.53240801 3.70670541
|
||
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
51 0.01010579 0.00000000 0.00000000 0.00000000 0.00000000
|
||
52 0.00000000 -0.09733614 -0.12508308 -3.53240801 3.70670541
|
||
53 0.00120878 0.00000000 0.00000000 0.00000000 0.00000000
|
||
54 0.00000000 -0.78536250 -0.58279825 -3.55150239 3.55737917
|
||
55 0.00000000 0.28063061 -0.08970464 -3.27520750 3.60694679
|
||
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
57 -0.03731010 0.00000000 0.00000000 0.00000000 0.00000000
|
||
58 0.00000000 0.28063061 -0.08970464 -3.27520750 3.60694679
|
||
59 -0.00446276 0.00000000 0.00000000 0.00000000 0.00000000
|
||
60 0.00000000 0.84898840 -2.56051726 -3.33436211 3.50110226
|
||
61 3.51490850 0.00000000 0.00000000 0.00000000 0.00000000
|
||
62 0.18802094 0.00000000 0.00000000 0.00000000 0.00000000
|
||
63 0.00000000 -0.26652431 -0.46611993 -0.16917832 0.44919540
|
||
64 1.57191487 0.00000000 0.00000000 0.00000000 0.00000000
|
||
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
66 1.68161841 0.00000000 0.00000000 0.00000000 0.00000000
|
||
67 0.42042760 0.00000000 0.00000000 0.00000000 0.00000000
|
||
68 0.00000000 -0.26652431 -0.46611993 -0.16917832 0.44919540
|
||
69 0.20114287 0.00000000 0.00000000 0.00000000 0.00000000
|
||
70 0.00000000 -1.24005416 1.15472178 -0.05367552 1.49823471
|
||
|
||
---------------------------------------
|
||
UHF spin-up orbital energies
|
||
---------------------------------------
|
||
1
|
||
1 -0.48530252
|
||
2 0.07418453
|
||
3 0.23613473
|
||
4 0.36214258
|
||
5 0.43533360
|
||
6 0.43533360
|
||
7 0.64659301
|
||
8 0.68630974
|
||
9 0.68630974
|
||
10 0.98917397
|
||
11 1.14381475
|
||
12 1.24104751
|
||
13 1.72660250
|
||
14 1.72660250
|
||
15 1.78012411
|
||
16 1.93118329
|
||
17 1.93118329
|
||
18 2.01782094
|
||
19 2.01782094
|
||
20 2.10454862
|
||
21 2.10454862
|
||
22 2.31591148
|
||
23 2.31591148
|
||
24 2.39548411
|
||
25 2.82778251
|
||
26 2.94750998
|
||
27 2.94750998
|
||
28 3.11089418
|
||
29 3.14735865
|
||
30 4.10847119
|
||
31 4.41051154
|
||
32 4.42923731
|
||
33 4.42923731
|
||
34 4.56826563
|
||
35 4.56826563
|
||
36 5.13615542
|
||
37 5.65069428
|
||
38 5.65069428
|
||
39 5.80137235
|
||
40 5.80137235
|
||
41 5.96709744
|
||
42 5.96709744
|
||
43 6.18567066
|
||
44 6.18567066
|
||
45 6.65058182
|
||
46 6.77816203
|
||
47 6.77816203
|
||
48 8.10069130
|
||
49 8.10069130
|
||
50 8.15661660
|
||
51 8.15661660
|
||
52 8.25688742
|
||
53 8.25688742
|
||
54 8.35838423
|
||
55 8.35838423
|
||
56 8.53387004
|
||
57 8.53387004
|
||
58 8.67554239
|
||
59 9.08877548
|
||
60 9.40152070
|
||
61 9.67206248
|
||
62 9.67206248
|
||
63 9.70720902
|
||
64 9.74088271
|
||
65 9.82975308
|
||
66 9.82975308
|
||
67 10.17108323
|
||
68 11.28009403
|
||
69 22.68394105
|
||
70 24.58806439
|
||
|
||
---------------------------------------
|
||
UHF spin-down orbital energies
|
||
---------------------------------------
|
||
1
|
||
1 -0.48530252
|
||
2 0.07418453
|
||
3 0.23613473
|
||
4 0.36214258
|
||
5 0.43533360
|
||
6 0.43533360
|
||
7 0.64659301
|
||
8 0.68630974
|
||
9 0.68630974
|
||
10 0.98917397
|
||
11 1.14381475
|
||
12 1.24104751
|
||
13 1.72660250
|
||
14 1.72660250
|
||
15 1.78012411
|
||
16 1.93118329
|
||
17 1.93118329
|
||
18 2.01782094
|
||
19 2.01782094
|
||
20 2.10454862
|
||
21 2.10454862
|
||
22 2.31591148
|
||
23 2.31591148
|
||
24 2.39548411
|
||
25 2.82778251
|
||
26 2.94750998
|
||
27 2.94750998
|
||
28 3.11089418
|
||
29 3.14735865
|
||
30 4.10847119
|
||
31 4.41051154
|
||
32 4.42923731
|
||
33 4.42923731
|
||
34 4.56826563
|
||
35 4.56826563
|
||
36 5.13615542
|
||
37 5.65069428
|
||
38 5.65069428
|
||
39 5.80137235
|
||
40 5.80137235
|
||
41 5.96709744
|
||
42 5.96709744
|
||
43 6.18567066
|
||
44 6.18567066
|
||
45 6.65058182
|
||
46 6.77816203
|
||
47 6.77816203
|
||
48 8.10069130
|
||
49 8.10069130
|
||
50 8.15661660
|
||
51 8.15661660
|
||
52 8.25688742
|
||
53 8.25688742
|
||
54 8.35838423
|
||
55 8.35838423
|
||
56 8.53387004
|
||
57 8.53387004
|
||
58 8.67554239
|
||
59 9.08877548
|
||
60 9.40152070
|
||
61 9.67206248
|
||
62 9.67206248
|
||
63 9.70720902
|
||
64 9.74088271
|
||
65 9.82975308
|
||
66 9.82975308
|
||
67 10.17108323
|
||
68 11.28009403
|
||
69 22.68394105
|
||
70 24.58806439
|
||
|
||
Total CPU time for UHF = 20.482 seconds
|
||
|
||
|
||
AO to MO transformation... Please be patient
|
||
|
||
Total CPU time for AO to MO transformation = 15.966 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 | 0.560763 | 15.259143 |
|
||
| 2 | 0.644582 | 17.539981 |
|
||
| 3 | 0.723071 | 19.675776 |
|
||
| 4 | 0.782485 | 21.292499 |
|
||
| 5 | 0.848565 | 23.090619 |
|
||
| 6 | 0.922173 | 25.093598 |
|
||
| 7 | 0.922173 | 25.093598 |
|
||
| 8 | 0.978379 | 26.623046 |
|
||
| 9 | 1.021100 | 27.785539 |
|
||
| 10 | 1.021100 | 27.785539 |
|
||
| 11 | 1.134538 | 30.872362 |
|
||
| 12 | 1.173180 | 31.923861 |
|
||
| 13 | 1.173180 | 31.923861 |
|
||
| 14 | 1.195275 | 32.525080 |
|
||
| 15 | 1.213450 | 33.019652 |
|
||
| 16 | 1.213450 | 33.019652 |
|
||
| 17 | 1.476064 | 40.165734 |
|
||
| 18 | 1.514970 | 41.224420 |
|
||
| 19 | 1.631925 | 44.406952 |
|
||
| 20 | 1.718044 | 46.750360 |
|
||
-------------------------------------------------------------
|
||
|
||
*** 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| -13.205754 -13.205754| -0.569712 -0.569712| 0.949726 0.949726| -13.746825 -13.746825|
|
||
| 2| 2.018664 2.018664| -0.528463 -0.528463| 0.975454 0.975454| 1.503173 1.503173|
|
||
| 3| 6.425553 6.425553| -0.355001 -0.355001| 0.988389 0.988389| 6.074675 6.074675|
|
||
| 4| 9.854402 9.854402| -0.871719 -0.871719| 0.963128 0.963128| 9.014825 9.014825|
|
||
| 5| 11.846031 11.846031| -0.685858 -0.685858| 0.978349 0.978349| 11.175023 11.175023|
|
||
| 6| 11.846031 11.846031| -0.685858 -0.685858| 0.978349 0.978349| 11.175023 11.175023|
|
||
| 7| 17.594692 17.594692| -1.757722 -1.757722| 0.679337 0.679337| 16.400606 16.400606|
|
||
| 8| 18.675439 18.675439| -0.960190 -0.960190| 0.949750 0.949750| 17.763498 17.763498|
|
||
| 9| 18.675439 18.675439| -0.960190 -0.960190| 0.949750 0.949750| 17.763498 17.763498|
|
||
| 10| 26.916795 26.916795| -1.189707 -1.189707| 0.854161 0.854161| 25.900593 25.900593|
|
||
| 11| 31.124785 31.124785| -1.429526 -1.429526| 0.776093 0.776093| 30.015339 30.015339|
|
||
| 12| 33.770623 33.770623| 0.590096 0.590096| 0.289425 0.289425| 33.941411 33.941411|
|
||
| 13| 46.983247 46.983247| -1.006083 -1.006083| 0.806451 0.806451| 46.171890 46.171890|
|
||
| 14| 46.983247 46.983247| -1.006083 -1.006083| 0.806451 0.806451| 46.171890 46.171890|
|
||
| 15| 48.439644 48.439644| -1.510824 -1.510824| 0.752909 0.752909| 47.302132 47.302132|
|
||
| 16| 52.550174 52.550174| 0.099888 0.099888| 0.441168 0.441168| 52.594241 52.594241|
|
||
| 17| 52.550174 52.550174| 0.099888 0.099888| 0.441168 0.441168| 52.594241 52.594241|
|
||
| 18| 54.907705 54.907705| -0.971287 -0.971287| 0.242546 0.242546| 54.672123 54.672123|
|
||
| 19| 54.907705 54.907705| -0.971287 -0.971287| 0.242546 0.242546| 54.672123 54.672123|
|
||
| 20| 57.267685 57.267685| -1.073837 -1.073837| 0.823435 0.823435| 56.383449 56.383449|
|
||
| 21| 57.267685 57.267685| -1.073837 -1.073837| 0.823435 0.823435| 56.383449 56.383449|
|
||
| 22| 63.019161 63.019161| -1.813982 -1.813982| 0.861607 0.861607| 61.456222 61.456222|
|
||
| 23| 63.019161 63.019161| -1.813982 -1.813982| 0.861607 0.861607| 61.456222 61.456222|
|
||
| 24| 65.184443 65.184443| -6.942655 -6.942655| 0.144162 0.144162| 64.183573 64.183573|
|
||
| 25| 76.947882 76.947882| -1.455153 -1.455153| 0.480761 0.480761| 76.248301 76.248301|
|
||
| 26| 80.205832 80.205832| -2.825448 -2.825448| 0.486785 0.486785| 78.830447 78.830447|
|
||
| 27| 80.205832 80.205832| -2.825448 -2.825448| 0.486785 0.486785| 78.830447 78.830447|
|
||
| 28| 84.651742 84.651742| 0.477804 0.477804| 0.417874 0.417874| 84.851404 84.851404|
|
||
| 29| 85.643991 85.643991| 0.170121 0.170121| 0.476015 0.476015| 85.724971 85.724971|
|
||
| 30| 111.797195 111.797195| 1.571384 1.571384| 0.043224 0.043224| 111.865117 111.865117|
|
||
| 31| 120.016132 120.016132| 1.258718 1.258718| 0.194930 0.194930| 120.261494 120.261494|
|
||
| 32| 120.525686 120.525686| -0.743826 -0.743826| 0.468919 0.468919| 120.176892 120.176892|
|
||
| 33| 120.525686 120.525686| -0.743826 -0.743826| 0.468919 0.468919| 120.176892 120.176892|
|
||
| 34| 124.308840 124.308840| -1.779976 -1.779976| 0.761311 0.761311| 122.953723 122.953723|
|
||
| 35| 124.308840 124.308840| -1.779976 -1.779976| 0.761311 0.761311| 122.953723 122.953723|
|
||
| 36| 139.761908 139.761908| -0.720644 -0.720644| 0.466367 0.466367| 139.425823 139.425823|
|
||
| 37| 153.763223 153.763223| -0.362413 -0.362413| 0.795701 0.795701| 153.474851 153.474851|
|
||
| 38| 153.763223 153.763223| -0.362413 -0.362413| 0.795701 0.795701| 153.474851 153.474851|
|
||
| 39| 157.863383 157.863383| -0.184944 -0.184944| 0.349160 0.349160| 157.798807 157.798807|
|
||
| 40| 157.863383 157.863383| -0.184944 -0.184944| 0.349160 0.349160| 157.798807 157.798807|
|
||
| 41| 162.372992 162.372992| -1.307833 -1.307833| 0.927506 0.927506| 161.159969 161.159969|
|
||
| 42| 162.372992 162.372992| -1.307833 -1.307833| 0.927506 0.927506| 161.159969 161.159969|
|
||
| 43| 168.320672 168.320672| -1.975495 -1.975495| 0.893349 0.893349| 166.555865 166.555865|
|
||
| 44| 168.320672 168.320672| -1.975495 -1.975495| 0.893349 0.893349| 166.555865 166.555865|
|
||
| 45| 180.971549 180.971549| -2.881086 -2.881086| 0.425469 0.425469| 179.745735 179.745735|
|
||
| 46| 184.443184 184.443184| 1.586289 1.586289| 0.182915 0.182915| 184.733339 184.733339|
|
||
| 47| 184.443184 184.443184| 1.586289 1.586289| 0.182915 0.182915| 184.733339 184.733339|
|
||
| 48| 220.431038 220.431038| -3.632381 -3.632381| 0.166182 0.166182| 219.827401 219.827401|
|
||
| 49| 220.431038 220.431038| -3.632381 -3.632381| 0.166182 0.166182| 219.827401 219.827401|
|
||
| 50| 221.952843 221.952843| -0.762945 -0.762945| 0.634849 0.634849| 221.468488 221.468488|
|
||
| 51| 221.952843 221.952843| -0.762945 -0.762945| 0.634849 0.634849| 221.468488 221.468488|
|
||
| 52| 224.681351 224.681351| -3.724798 -3.724798| 0.709020 0.709020| 222.040394 222.040394|
|
||
| 53| 224.681351 224.681351| -3.724798 -3.724798| 0.709020 0.709020| 222.040394 222.040394|
|
||
| 54| 227.443220 227.443220| -2.331384 -2.331384| 0.832370 0.832370| 225.502645 225.502645|
|
||
| 55| 227.443220 227.443220| -2.331384 -2.331384| 0.832370 0.832370| 225.502645 225.502645|
|
||
| 56| 232.218432 232.218432| -3.040797 -3.040797| 0.841433 0.841433| 229.659806 229.659806|
|
||
| 57| 232.218432 232.218432| -3.040797 -3.040797| 0.841433 0.841433| 229.659806 229.659806|
|
||
| 58| 236.073533 236.073533| -1.813397 -1.813397| 0.862790 0.862790| 234.508953 234.508953|
|
||
| 59| 247.318178 247.318178| -3.466574 -3.466574| 0.743989 0.743989| 244.739085 244.739085|
|
||
| 60| 255.828409 255.828409| -2.516829 -2.516829| 0.682538 0.682538| 254.110577 254.110577|
|
||
| 61| 263.190226 263.190226| -2.296125 -2.296125| 0.620466 0.620466| 261.765559 261.765559|
|
||
| 62| 263.190226 263.190226| -2.296125 -2.296125| 0.620466 0.620466| 261.765559 261.765559|
|
||
| 63| 264.146612 264.146612| -5.330076 -5.330076| 0.256912 0.256912| 262.777250 262.777250|
|
||
| 64| 265.062920 265.062920| -2.506439 -2.506439| 0.421935 0.421935| 264.005366 264.005366|
|
||
| 65| 267.481206 267.481206| -3.152025 -3.152025| 0.829088 0.829088| 264.867900 264.867900|
|
||
| 66| 267.481206 267.481206| -3.152025 -3.152025| 0.829088 0.829088| 264.867900 264.867900|
|
||
| 67| 276.769272 276.769272| -5.941210 -5.941210| 0.271902 0.271902| 275.153846 275.153846|
|
||
| 68| 306.946993 306.946993| 0.499109 0.499109| 0.254556 0.254556| 307.074044 307.074044|
|
||
| 69| 617.261476 617.261476| -1.073972 -1.073972| 0.967573 0.967573| 616.222330 616.222330|
|
||
| 70| 669.075312 669.075312| 3.158958 3.158958| 0.445746 0.445746| 670.483405 670.483405|
|
||
--------------------------------------------------------------------------------------------------------------------------------
|
||
UG0W0 HOMO energy: -13.746825 eV
|
||
UG0W0 LUMO energy: 1.503173 eV
|
||
UG0W0 HOMO-LUMO gap : 15.249998 eV
|
||
--------------------------------------------------------------------------------------------------------------------------------
|
||
RPA@UG0W0 total energy : -1.109266 au
|
||
RPA@UG0W0 correlation energy: -0.055701 au
|
||
GM@UG0W0 total energy : -1.155627 au
|
||
GM@UG0W0 correlation energy: -0.102062 au
|
||
--------------------------------------------------------------------------------------------------------------------------------
|
||
|
||
|
||
-------------------------------------------------------------
|
||
BSE@UGW calculation: spin-conserved manifold
|
||
-------------------------------------------------------------
|
||
| State | Excitation energy (au) | Excitation energy (eV) |
|
||
-------------------------------------------------------------
|
||
| 1 | 0.187613 | 5.105209 |
|
||
| 2 | 0.366571 | 9.974916 |
|
||
| 3 | 0.445094 | 12.111626 |
|
||
| 4 | 0.520671 | 14.168176 |
|
||
| 5 | 0.535873 | 14.581836 |
|
||
| 6 | 0.535873 | 14.581836 |
|
||
| 7 | 0.540945 | 14.719856 |
|
||
| 8 | 0.636817 | 17.328682 |
|
||
| 9 | 0.649925 | 17.685352 |
|
||
| 10 | 0.649925 | 17.685352 |
|
||
| 11 | 0.754152 | 20.521516 |
|
||
| 12 | 0.814106 | 22.152965 |
|
||
| 13 | 0.814106 | 22.152965 |
|
||
| 14 | 0.822055 | 22.369252 |
|
||
| 15 | 0.859126 | 23.377998 |
|
||
| 16 | 0.859126 | 23.377998 |
|
||
| 17 | 1.127199 | 30.672640 |
|
||
| 18 | 1.166630 | 31.745631 |
|
||
| 19 | 1.227719 | 33.407937 |
|
||
| 20 | 1.310653 | 35.664695 |
|
||
-------------------------------------------------------------
|
||
|
||
---------------------------------------------------------------
|
||
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 -1.757231 3.087860 0.754614
|
||
3 -0.000000 0.000000 -0.029118 0.000848 0.000252
|
||
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 -0.601066 0.361281 0.153380
|
||
9 1.334056 -0.268533 -0.000000 1.851816 0.802361
|
||
10 -0.268533 -1.334056 0.000000 1.851816 0.802361
|
||
11 -0.000000 0.000000 -0.214901 0.046183 0.023219
|
||
12 0.110908 -0.006582 0.000000 0.012344 0.006700
|
||
13 0.006582 0.110908 0.000000 0.012344 0.006700
|
||
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 0.056826 0.003229 0.002511
|
||
19 0.000000 0.000000 0.040247 0.001620 0.001326
|
||
20 0.000000 -0.000000 -0.000000 0.000000 0.000000
|
||
---------------------------------------------------------------
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 1: 5.105209 eV f = 0.0000 <S**2> = 1.8019
|
||
-------------------------------------------------------------
|
||
1A -> 2A = 0.666295
|
||
1A -> 4A = 0.233035
|
||
1B -> 2B = 0.666295
|
||
1B -> 4B = 0.233035
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 2: 9.974916 eV f = 0.7546 <S**2> = 0.0258
|
||
-------------------------------------------------------------
|
||
1A -> 2A = -0.697315
|
||
1A -> 3A = 0.106249
|
||
1B -> 2B = 0.697315
|
||
1B -> 3B = 0.106249
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 3: 12.111626 eV f = 0.0003 <S**2> = 1.9363
|
||
-------------------------------------------------------------
|
||
1A -> 2A = -0.104084
|
||
1A -> 3A = -0.692433
|
||
1B -> 2B = 0.104084
|
||
1B -> 3B = -0.692433
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 4: 14.168176 eV f = 0.0000 <S**2> = 0.3512
|
||
-------------------------------------------------------------
|
||
1A -> 3A = 0.680144
|
||
1A -> 4A = 0.177543
|
||
1B -> 3B = -0.680144
|
||
1B -> 4B = 0.177543
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 5: 14.581836 eV f = 0.0000 <S**2> = 1.9445
|
||
-------------------------------------------------------------
|
||
1A -> 5A = 0.588085
|
||
1A -> 6A = -0.390516
|
||
1B -> 5B = -0.345812
|
||
1B -> 6B = -0.615436
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 6: 14.581836 eV f = 0.0000 <S**2> = 1.9445
|
||
-------------------------------------------------------------
|
||
1A -> 5A = -0.390516
|
||
1A -> 6A = -0.588085
|
||
1B -> 5B = 0.615436
|
||
1B -> 6B = -0.345812
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 7: 14.719856 eV f = 0.0000 <S**2> = 1.6482
|
||
-------------------------------------------------------------
|
||
1A -> 2A = -0.225437
|
||
1A -> 3A = -0.192560
|
||
1A -> 4A = 0.637692
|
||
1B -> 2B = -0.225437
|
||
1B -> 3B = 0.192560
|
||
1B -> 4B = 0.637692
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 8: 17.328682 eV f = 0.1534 <S**2> = 0.0404
|
||
-------------------------------------------------------------
|
||
1A -> 4A = -0.703762
|
||
1B -> 4B = 0.703762
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 9: 17.685352 eV f = 0.8024 <S**2> = 0.0579
|
||
-------------------------------------------------------------
|
||
1A -> 5A = -0.685931
|
||
1A -> 6A = 0.171060
|
||
1B -> 5B = -0.532841
|
||
1B -> 6B = -0.464589
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 10: 17.685352 eV f = 0.8024 <S**2> = 0.0579
|
||
-------------------------------------------------------------
|
||
1A -> 5A = 0.171060
|
||
1A -> 6A = 0.685931
|
||
1B -> 5B = 0.464589
|
||
1B -> 6B = -0.532841
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 11: 20.521516 eV f = 0.0232 <S**2> = 1.9454
|
||
-------------------------------------------------------------
|
||
1A -> 7A = 0.702553
|
||
1B -> 7B = 0.702553
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 12: 22.152965 eV f = 0.0067 <S**2> = 1.9420
|
||
-------------------------------------------------------------
|
||
1A -> 8A = 0.701291
|
||
1B -> 8B = 0.704687
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 13: 22.152965 eV f = 0.0067 <S**2> = 1.9420
|
||
-------------------------------------------------------------
|
||
1A -> 9A = 0.701291
|
||
1B -> 9B = -0.704687
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 14: 22.369252 eV f = 0.0000 <S**2> = 0.0543
|
||
-------------------------------------------------------------
|
||
1A -> 7A = 0.705714
|
||
1B -> 7B = -0.705714
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 15: 23.377998 eV f = 0.0000 <S**2> = 0.0555
|
||
-------------------------------------------------------------
|
||
1A -> 8A = 0.688642
|
||
1A -> 9A = 0.159760
|
||
1B -> 8B = -0.679195
|
||
1B -> 9B = 0.196077
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 16: 23.377998 eV f = 0.0000 <S**2> = 0.0555
|
||
-------------------------------------------------------------
|
||
1A -> 8A = 0.159760
|
||
1A -> 9A = -0.688642
|
||
1B -> 8B = -0.196077
|
||
1B -> 9B = -0.679195
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 17: 30.672640 eV f = 0.0000 <S**2> = 1.9445
|
||
-------------------------------------------------------------
|
||
1A -> 10A = -0.702533
|
||
1B -> 10B = 0.702533
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 18: 31.745631 eV f = 0.0025 <S**2> = 0.0591
|
||
-------------------------------------------------------------
|
||
1A -> 10A = -0.705134
|
||
1B -> 10B = -0.705134
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 19: 33.407937 eV f = 0.0013 <S**2> = 1.9250
|
||
-------------------------------------------------------------
|
||
1A -> 11A = 0.702283
|
||
1B -> 11B = 0.702283
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 20: 35.664695 eV f = 0.0000 <S**2> = 0.1852
|
||
-------------------------------------------------------------
|
||
1A -> 11A = -0.700254
|
||
1B -> 11B = 0.700254
|
||
|
||
Thomas-Reiche-Kuhn sum rule = 2.553422
|
||
|
||
|
||
-------------------------------------------------------------------------------
|
||
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 = -1.0535649227
|
||
-------------------------------------------------------------------------------
|
||
|
||
Total CPU time for G0W0 = 0.541 seconds
|
||
|
||
Total CPU time for QuAcK = 38.211 seconds
|
||
|