2774 lines
201 KiB
Plaintext
2774 lines
201 KiB
Plaintext
210 significant shell pairs computed in 0.000101 seconds
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0
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Computed Electron repulsion integrals Integrals in parallel in 3.708139 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 2.5511302694
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------------------
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Nuclear repulsion energy = 0.3919831190
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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 = 1.226 seconds
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Lowdin orthogonalization
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************************************************
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* Unrestricted Hartree-Fock calculation *
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************************************************
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----------------------------------------------------------
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| # | E(UHF) | Ex(UHF) | Conv |
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----------------------------------------------------------
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| 1 | -0.9954617686 | -0.5879842662 | 1.000000 |
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| 2 | -1.0327202109 | -0.5267063136 | 0.015695 |
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| 3 | -1.0346104206 | -0.5144277509 | 0.006288 |
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| 4 | -1.0348968544 | -0.5127664681 | 0.005315 |
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| 5 | -1.0351137144 | -0.5135627362 | 0.005256 |
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| 6 | -1.0353397164 | -0.5150396377 | 0.005428 |
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| 7 | -1.0355769293 | -0.5167916525 | 0.005555 |
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| 8 | -1.0358221037 | -0.5187147525 | 0.005625 |
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| 9 | -1.0360709954 | -0.5207705966 | 0.005641 |
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| 10 | -1.0363188630 | -0.5229324859 | 0.005600 |
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| 11 | -1.0365607985 | -0.5251729724 | 0.005502 |
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| 12 | -1.0367920871 | -0.5274617363 | 0.005348 |
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| 13 | -1.0370085629 | -0.5297662974 | 0.005144 |
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| 14 | -1.0372069077 | -0.5320536096 | 0.004895 |
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| 15 | -1.0373848487 | -0.5342918717 | 0.004609 |
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| 16 | -1.0375412311 | -0.5364522162 | 0.004297 |
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| 17 | -1.0376759666 | -0.5385100599 | 0.003966 |
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| 18 | -1.0377898817 | -0.5404459889 | 0.003628 |
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| 19 | -1.0378845014 | -0.5422461417 | 0.003290 |
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| 20 | -1.0379618110 | -0.5439021296 | 0.002961 |
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| 21 | -1.0380240288 | -0.5454105857 | 0.002645 |
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| 22 | -1.0380734166 | -0.5467724635 | 0.002348 |
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| 23 | -1.0381121363 | -0.5479922036 | 0.002072 |
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| 24 | -1.0381421570 | -0.5490768728 | 0.001819 |
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| 25 | -1.0381652042 | -0.5500353521 | 0.001589 |
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| 26 | -1.0381827444 | -0.5508776233 | 0.001383 |
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| 27 | -1.0381959914 | -0.5516141776 | 0.001200 |
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| 28 | -1.0382059294 | -0.5522555528 | 0.001037 |
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| 29 | -1.0382133417 | -0.5528119907 | 0.000894 |
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| 30 | -1.0382188422 | -0.5532931998 | 0.000769 |
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| 31 | -1.0382229063 | -0.5537082047 | 0.000660 |
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| 32 | -1.0382258978 | -0.5540652651 | 0.000566 |
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| 33 | -1.0382280926 | -0.5543718453 | 0.000484 |
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| 34 | -1.0382296985 | -0.5546346220 | 0.000414 |
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| 35 | -1.0382308706 | -0.5548595167 | 0.000354 |
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||
| 36 | -1.0382317244 | -0.5550517441 | 0.000302 |
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||
| 37 | -1.0382323453 | -0.5552158698 | 0.000257 |
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||
| 38 | -1.0382327961 | -0.5553558712 | 0.000219 |
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||
| 39 | -1.0382331230 | -0.5554751993 | 0.000186 |
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||
| 40 | -1.0382333598 | -0.5555768379 | 0.000159 |
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||
| 41 | -1.0382335312 | -0.5556633594 | 0.000135 |
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||
| 42 | -1.0382336551 | -0.5557369761 | 0.000115 |
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||
| 43 | -1.0382337446 | -0.5557995866 | 0.000097 |
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||
| 44 | -1.0382338093 | -0.5558528174 | 0.000083 |
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||
| 45 | -1.0382338560 | -0.5558980602 | 0.000070 |
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||
| 46 | -1.0382338897 | -0.5559365037 | 0.000060 |
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||
| 47 | -1.0382339140 | -0.5559691626 | 0.000051 |
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||
| 48 | -1.0382339315 | -0.5559969022 | 0.000043 |
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| 49 | -1.0382339442 | -0.5560204599 | 0.000037 |
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| 50 | -1.0382339533 | -0.5560404633 | 0.000031 |
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||
| 51 | -1.0382339598 | -0.5560574468 | 0.000026 |
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||
| 52 | -1.0382339646 | -0.5560718650 | 0.000022 |
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| 53 | -1.0382339680 | -0.5560841042 | 0.000019 |
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| 54 | -1.0382339704 | -0.5560944932 | 0.000016 |
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| 55 | -1.0382339722 | -0.5561033110 | 0.000014 |
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| 56 | -1.0382339735 | -0.5561107949 | 0.000012 |
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| 57 | -1.0382339744 | -0.5561171465 | 0.000010 |
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||
| 58 | -1.0382339751 | -0.5561225369 | 0.000008 |
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| 59 | -1.0382339755 | -0.5561271113 | 0.000007 |
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||
| 60 | -1.0382339759 | -0.5561309932 | 0.000006 |
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||
| 61 | -1.0382339761 | -0.5561342874 | 0.000005 |
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||
| 62 | -1.0382339763 | -0.5561370828 | 0.000004 |
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||
| 63 | -1.0382339764 | -0.5561394548 | 0.000004 |
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||
| 64 | -1.0382339765 | -0.5561414677 | 0.000003 |
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||
| 65 | -1.0382339766 | -0.5561431756 | 0.000003 |
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||
| 66 | -1.0382339766 | -0.5561446249 | 0.000002 |
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||
| 67 | -1.0382339767 | -0.5561458547 | 0.000002 |
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||
| 68 | -1.0382339767 | -0.5561468981 | 0.000002 |
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||
| 69 | -1.0382339767 | -0.5561477836 | 0.000001 |
|
||
| 70 | -1.0382339767 | -0.5561485348 | 0.000001 |
|
||
| 71 | -1.0382339767 | -0.5561491723 | 0.000001 |
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||
| 72 | -1.0382339767 | -0.5561497132 | 0.000001 |
|
||
| 73 | -1.0382339767 | -0.5561501722 | 0.000001 |
|
||
| 74 | -1.0382339767 | -0.5561505616 | 0.000001 |
|
||
| 75 | -1.0382339767 | -0.5561508920 | 0.000001 |
|
||
| 76 | -1.0382339767 | -0.5561511724 | 0.000000 |
|
||
| 77 | -1.0382339768 | -0.5561514103 | 0.000000 |
|
||
| 78 | -1.0382339768 | -0.5561516121 | 0.000000 |
|
||
| 79 | -1.0382339768 | -0.5561517834 | 0.000000 |
|
||
| 80 | -1.0382339768 | -0.5561519287 | 0.000000 |
|
||
| 81 | -1.0382339768 | -0.5561520520 | 0.000000 |
|
||
| 82 | -1.0382339768 | -0.5561521567 | 0.000000 |
|
||
| 83 | -1.0382339768 | -0.5561522454 | 0.000000 |
|
||
| 84 | -1.0382339768 | -0.5561523208 | 0.000000 |
|
||
| 85 | -1.0382339768 | -0.5561523847 | 0.000000 |
|
||
----------------------------------------------------------
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-------------------------------------------------
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Summary
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||
-------------------------------------------------
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One-electron energy: -1.8817344759 au
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||
One-electron a energy: -0.9408672380 au
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||
One-electron b energy: -0.9408672380 au
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||
Kinetic energy: 0.8640592089 au
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||
Kinetic a energy: 0.4320296044 au
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||
Kinetic b energy: 0.4320296044 au
|
||
Potential energy: -2.7457936848 au
|
||
Potential a energy: -1.3728968424 au
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||
Potential b energy: -1.3728968424 au
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||
-------------------------------------------------
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Two-electron energy: 0.4515173802 au
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||
Two-electron aa energy: 0.0000000000 au
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||
Two-electron ab energy: 0.4515173802 au
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||
Two-electron bb energy: 0.0000000000 au
|
||
Hartree energy: 1.0076697648 au
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||
Hartree aa energy: 0.2780761923 au
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||
Hartree ab energy: 0.4515173802 au
|
||
Hartree bb energy: 0.2780761923 au
|
||
Exchange energy: -0.5561523847 au
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Exchange a energy: -0.2780761923 au
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Exchange b energy: -0.2780761923 au
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-------------------------------------------------
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Electronic energy: -1.4302170958 au
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Nuclear repulsion: 0.3919831190 au
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UHF energy: -1.0382339768 au
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-------------------------------------------------
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UHF HOMO a energy: -13.315887 eV
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||
UHF LUMO a energy: 1.956878 eV
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UHF HOMOa-LUMOa gap: 15.272765 eV
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-------------------------------------------------
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UHF HOMO b energy: -13.315887 eV
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UHF LUMO b energy: 1.956878 eV
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UHF HOMOb-LUMOb gap : 15.272765 eV
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-------------------------------------------------
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S (exact) : 1.000000
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S : 1.529867
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<S**2> (exact) : 0.000000
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<S**2> : 0.335123
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-------------------------------------------------
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Dipole moment (Debye)
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X Y Z Tot.
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0.000000 0.000000 0.000000 0.000000
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-------------------------------------------------
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-----------------------------------------
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UHF spin-up orbital coefficients
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-----------------------------------------
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1 2 3 4 5
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1 -0.38271046 -0.68991316 0.10063846 -0.15945178 0.00000000
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2 0.02499824 -0.03146830 0.15206509 0.31202475 0.00000000
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||
3 0.06712811 0.67086180 -1.28963485 -2.48105221 0.00000000
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4 0.04583643 -1.25674166 0.45710557 2.50520203 0.00000000
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||
5 0.00000000 0.00000000 0.00000000 0.00000000 0.25365665
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||
6 0.00000000 0.00000000 0.00000000 0.00000000 -0.35900008
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||
7 -0.00521135 -0.03096514 -0.07523777 0.10663842 0.00000000
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||
8 0.00000000 0.00000000 0.00000000 0.00000000 -0.91842307
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||
9 0.00000000 0.00000000 0.00000000 0.00000000 1.29984353
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||
10 0.00458039 0.12431731 0.27221369 -0.39230681 0.00000000
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||
11 0.00000000 0.00000000 0.00000000 0.00000000 0.46426869
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12 0.00000000 0.00000000 0.00000000 0.00000000 -0.65707915
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13 -0.02284423 -0.03675047 -0.11178800 0.21080354 0.00000000
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14 -0.00087543 -0.00698557 0.01307930 0.01845619 0.00000000
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||
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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||
16 0.00000000 0.00000000 0.00000000 0.00000000 0.00198352
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||
17 -0.00087543 -0.00698557 0.01307930 0.01845619 0.00000000
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||
18 0.00000000 0.00000000 0.00000000 0.00000000 -0.00280727
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||
19 -0.00165352 -0.00685820 0.01058071 0.01736034 0.00000000
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||
20 -0.00035840 -0.06944507 0.14860017 0.26120190 0.00000000
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||
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
22 0.00000000 0.00000000 0.00000000 0.00000000 -0.00834869
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||
23 -0.00035840 -0.06944507 0.14860017 0.26120190 0.00000000
|
||
24 0.00000000 0.00000000 0.00000000 0.00000000 0.01181590
|
||
25 -0.00474111 -0.06601660 0.14611421 0.25253791 0.00000000
|
||
26 0.00000000 0.00000000 0.00000000 0.00000000 0.36929510
|
||
27 0.00000000 0.00000000 0.00000000 0.00000000 -0.23374204
|
||
28 -0.00200785 -0.02144787 -0.04467369 0.07040371 0.00000000
|
||
29 0.00000000 0.00000000 0.00000000 0.00000000 0.16515379
|
||
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
31 0.00000000 0.00000000 0.00000000 0.00000000 0.16800308
|
||
32 0.00000000 0.00000000 0.00000000 0.00000000 -0.52266310
|
||
33 -0.00200785 -0.02144787 -0.04467369 0.07040371 0.00000000
|
||
34 0.00000000 0.00000000 0.00000000 0.00000000 -0.23777464
|
||
35 -0.00539680 -0.04791729 -0.11402742 0.15545570 0.00000000
|
||
36 -0.88122639 0.39977956 0.09500408 0.16600352 0.00000000
|
||
37 0.01482103 0.02551060 0.23127388 -0.15247815 0.00000000
|
||
38 0.02518653 -0.25426270 -2.18850108 1.44721475 0.00000000
|
||
39 0.00430420 0.91998259 1.78783383 -1.97861592 0.00000000
|
||
40 0.00000000 0.00000000 0.00000000 0.00000000 0.29425582
|
||
41 0.00000000 0.00000000 0.00000000 0.00000000 -0.41646006
|
||
42 0.00352779 -0.01937569 0.02040646 0.16081930 0.00000000
|
||
43 0.00000000 0.00000000 0.00000000 0.00000000 -1.06007947
|
||
44 0.00000000 0.00000000 0.00000000 0.00000000 1.50032973
|
||
45 -0.00614978 0.09252671 -0.06598658 -0.57947939 0.00000000
|
||
46 0.00000000 0.00000000 0.00000000 0.00000000 0.57671647
|
||
47 0.00000000 0.00000000 0.00000000 0.00000000 -0.81622641
|
||
48 0.01735431 0.01218642 0.03069947 0.31813900 0.00000000
|
||
49 -0.00085464 0.00235561 0.02010199 -0.00933415 0.00000000
|
||
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
51 0.00000000 0.00000000 0.00000000 0.00000000 -0.00178757
|
||
52 -0.00085464 0.00235561 0.02010199 -0.00933415 0.00000000
|
||
53 0.00000000 0.00000000 0.00000000 0.00000000 0.00252994
|
||
54 -0.00121129 0.00213649 0.01779104 -0.01021025 0.00000000
|
||
55 -0.00025716 0.02937652 0.23845489 -0.13904473 0.00000000
|
||
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
57 0.00000000 0.00000000 0.00000000 0.00000000 0.00745508
|
||
58 -0.00025716 0.02937652 0.23845489 -0.13904473 0.00000000
|
||
59 0.00000000 0.00000000 0.00000000 0.00000000 -0.01055117
|
||
60 -0.00371588 0.02413726 0.23135455 -0.13510680 0.00000000
|
||
61 0.00000000 0.00000000 0.00000000 0.00000000 0.42746064
|
||
62 0.00000000 0.00000000 0.00000000 0.00000000 -0.27055740
|
||
63 0.00168522 -0.01408769 0.00874665 0.10208300 0.00000000
|
||
64 0.00000000 0.00000000 0.00000000 0.00000000 0.19116621
|
||
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
66 0.00000000 0.00000000 0.00000000 0.00000000 0.19393991
|
||
67 0.00000000 0.00000000 0.00000000 0.00000000 -0.60498474
|
||
68 0.00168522 -0.01408769 0.00874665 0.10208300 0.00000000
|
||
69 0.00000000 0.00000000 0.00000000 0.00000000 -0.27448301
|
||
70 0.00462737 -0.03307180 0.03237788 0.23584155 0.00000000
|
||
6 7 8 9 10
|
||
1 0.00000000 0.12148169 0.00000000 0.00000000 0.37742840
|
||
2 0.00000000 0.10122634 0.00000000 0.00000000 -0.24830923
|
||
3 0.00000000 -1.23301436 0.00000000 0.00000000 1.95136083
|
||
4 0.00000000 0.40774882 0.00000000 0.00000000 0.99184360
|
||
5 -0.35900008 0.00000000 0.05230859 0.66848395 0.00000000
|
||
6 -0.25365665 0.00000000 -0.66848395 0.05230859 0.00000000
|
||
7 0.00000000 0.55112897 0.00000000 0.00000000 0.77787734
|
||
8 1.29984353 0.00000000 -0.19104518 -2.44148508 0.00000000
|
||
9 0.91842307 0.00000000 2.44148508 -0.19104518 0.00000000
|
||
10 0.00000000 -1.99232475 0.00000000 0.00000000 -2.91746145
|
||
11 -0.65707915 0.00000000 0.11619855 1.48497354 0.00000000
|
||
12 -0.46426869 0.00000000 -1.48497354 0.11619855 0.00000000
|
||
13 0.00000000 1.04369923 0.00000000 0.00000000 3.08118208
|
||
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68 -1.79132728 0.00000000 0.00000000 0.00000000 0.00000000
|
||
69 0.00000000 1.05946868 -1.39273159 1.51238853 0.03512985
|
||
70 -3.68051705 0.00000000 0.00000000 0.00000000 0.00000000
|
||
66 67 68 69 70
|
||
1 8.02197602 10.29286728 1.42002029 -54.29175641 -57.15818075
|
||
2 -1.26168388 -2.41033907 -0.47597551 26.39956729 27.35463709
|
||
3 -5.41625367 -6.53498499 -0.37426699 31.77344896 34.51660525
|
||
4 -2.04873335 -2.78192684 -0.12971120 15.38432903 15.83117294
|
||
5 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
6 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
7 -1.96272414 -0.52575550 -0.65396586 0.10137692 0.66291084
|
||
8 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
9 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
10 7.48328072 1.76552466 -0.46858571 -0.16467020 -2.71571355
|
||
11 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
12 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
13 -0.03424738 0.02880112 1.14929966 -0.05441656 0.48242971
|
||
14 -0.43922549 -0.26239494 0.06023027 -3.51109963 -3.66612220
|
||
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
16 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
17 -0.43922549 -0.26239494 0.06023027 -3.51109963 -3.66612220
|
||
18 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
19 -0.46350498 -0.84508222 0.05410288 -3.48130150 -3.61974307
|
||
20 0.52221833 0.47835533 0.02445840 -3.25595183 -3.54058604
|
||
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
22 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
23 0.52221833 0.47835533 0.02445840 -3.25595183 -3.54058604
|
||
24 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
25 2.08037734 1.01761433 1.87218596 -3.27510158 -3.77686620
|
||
26 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
27 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
28 -1.64792778 -0.57814223 0.09719155 0.13600307 0.48898207
|
||
29 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
31 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
32 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
33 -1.64792778 -0.57814223 0.09719155 0.13600307 0.48898207
|
||
34 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
35 -2.66327498 -0.68985343 1.96207614 0.02359194 1.24405381
|
||
36 -9.72487435 8.60551179 -1.41865145 -54.57634667 56.88394050
|
||
37 1.68003278 -2.12876345 0.47747349 26.53619148 -27.22178583
|
||
38 6.49450965 -5.40975664 0.37105847 31.94577447 -34.35643106
|
||
39 2.50971731 -2.34867952 0.12990068 15.46309477 -15.75341908
|
||
40 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
41 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
42 -2.01732091 0.19501954 -0.66701584 -0.10460808 0.66252290
|
||
43 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
44 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
45 7.59759408 -0.51805258 -0.36972294 0.17819287 -2.71522591
|
||
46 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
47 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
48 -0.01721178 -0.03012665 1.14214259 0.05186083 0.48274863
|
||
49 0.46798076 -0.17647753 -0.06045576 -3.52947550 3.64853543
|
||
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
51 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
52 0.46798076 -0.17647753 -0.06045576 -3.52947550 3.64853543
|
||
53 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
54 0.62476206 -0.73871207 -0.05429896 -3.49944106 3.60235988
|
||
55 -0.59394963 0.37572148 -0.02401188 -3.27379649 3.52434694
|
||
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
57 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
58 -0.59394963 0.37572148 -0.02401188 -3.27379649 3.52434694
|
||
59 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
60 -2.24481376 0.64221895 -1.87214056 -3.29384249 3.76047505
|
||
61 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
62 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
63 -1.70811144 0.30206937 0.07128886 -0.13841177 0.48837698
|
||
64 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
66 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
67 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
68 -1.70811144 0.30206937 0.07128886 -0.13841177 0.48837698
|
||
69 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
70 -2.69449037 0.24875707 1.90674570 -0.03004654 1.24407802
|
||
|
||
-----------------------------------------
|
||
UHF spin-down orbital coefficients
|
||
-----------------------------------------
|
||
1 2 3 4 5
|
||
1 -0.88122639 -0.39977956 0.09500408 0.16600352 0.00000000
|
||
2 0.01482103 -0.02551060 0.23127388 -0.15247815 0.00000000
|
||
3 0.02518653 0.25426270 -2.18850108 1.44721475 0.00000000
|
||
4 0.00430420 -0.91998259 1.78783383 -1.97861592 0.00000000
|
||
5 0.00000000 0.00000000 0.00000000 0.00000000 0.16464489
|
||
6 0.00000000 0.00000000 0.00000000 0.00000000 0.48261530
|
||
7 -0.00352779 -0.01937569 -0.02040646 -0.16081930 0.00000000
|
||
8 0.00000000 0.00000000 0.00000000 0.00000000 -0.59314602
|
||
9 0.00000000 0.00000000 0.00000000 0.00000000 -1.73865914
|
||
10 0.00614978 0.09252671 0.06598658 0.57947939 0.00000000
|
||
11 0.00000000 0.00000000 0.00000000 0.00000000 0.32269003
|
||
12 0.00000000 0.00000000 0.00000000 0.00000000 0.94588508
|
||
13 -0.01735431 0.01218642 -0.03069947 -0.31813900 0.00000000
|
||
14 -0.00085464 -0.00235561 0.02010199 -0.00933415 0.00000000
|
||
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
16 0.00000000 0.00000000 0.00000000 0.00000000 0.00100020
|
||
17 -0.00085464 -0.00235561 0.02010199 -0.00933415 0.00000000
|
||
18 0.00000000 0.00000000 0.00000000 0.00000000 0.00293183
|
||
19 -0.00121129 -0.00213649 0.01779104 -0.01021025 0.00000000
|
||
20 -0.00025716 -0.02937652 0.23845489 -0.13904473 0.00000000
|
||
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
22 0.00000000 0.00000000 0.00000000 0.00000000 -0.00417134
|
||
23 -0.00025716 -0.02937652 0.23845489 -0.13904473 0.00000000
|
||
24 0.00000000 0.00000000 0.00000000 0.00000000 -0.01222724
|
||
25 -0.00371588 -0.02413726 0.23135455 -0.13510680 0.00000000
|
||
26 0.00000000 0.00000000 0.00000000 0.00000000 0.23917695
|
||
27 0.00000000 0.00000000 0.00000000 0.00000000 0.31353581
|
||
28 -0.00168522 -0.01408769 -0.00874665 -0.10208300 0.00000000
|
||
29 0.00000000 0.00000000 0.00000000 0.00000000 0.10696318
|
||
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
31 0.00000000 0.00000000 0.00000000 0.00000000 0.10851515
|
||
32 0.00000000 0.00000000 0.00000000 0.00000000 0.70108738
|
||
33 -0.00168522 -0.01408769 -0.00874665 -0.10208300 0.00000000
|
||
34 0.00000000 0.00000000 0.00000000 0.00000000 0.31808501
|
||
35 -0.00462737 -0.03307180 -0.03237788 -0.23584155 0.00000000
|
||
36 -0.38271046 0.68991316 0.10063846 -0.15945178 0.00000000
|
||
37 0.02499824 0.03146830 0.15206509 0.31202475 0.00000000
|
||
38 0.06712811 -0.67086180 -1.28963485 -2.48105221 0.00000000
|
||
39 0.04583643 1.25674166 0.45710557 2.50520203 0.00000000
|
||
40 0.00000000 0.00000000 0.00000000 0.00000000 0.14192845
|
||
41 0.00000000 0.00000000 0.00000000 0.00000000 0.41602773
|
||
42 0.00521135 -0.03096514 0.07523777 -0.10663842 0.00000000
|
||
43 0.00000000 0.00000000 0.00000000 0.00000000 -0.51388505
|
||
44 0.00000000 0.00000000 0.00000000 0.00000000 -1.50632543
|
||
45 -0.00458039 0.12431731 -0.27221369 0.39230681 0.00000000
|
||
46 0.00000000 0.00000000 0.00000000 0.00000000 0.25977215
|
||
47 0.00000000 0.00000000 0.00000000 0.00000000 0.76145706
|
||
48 0.02284423 -0.03675047 0.11178800 -0.21080354 0.00000000
|
||
49 -0.00087543 0.00698557 0.01307930 0.01845619 0.00000000
|
||
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
51 0.00000000 0.00000000 0.00000000 0.00000000 -0.00110984
|
||
52 -0.00087543 0.00698557 0.01307930 0.01845619 0.00000000
|
||
53 0.00000000 0.00000000 0.00000000 0.00000000 -0.00325321
|
||
54 -0.00165352 0.00685820 0.01058071 0.01736034 0.00000000
|
||
55 -0.00035840 0.06944507 0.14860017 0.26120190 0.00000000
|
||
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
57 0.00000000 0.00000000 0.00000000 0.00000000 0.00467134
|
||
58 -0.00035840 0.06944507 0.14860017 0.26120190 0.00000000
|
||
59 0.00000000 0.00000000 0.00000000 0.00000000 0.01369287
|
||
60 -0.00474111 0.06601660 0.14611421 0.25253791 0.00000000
|
||
61 0.00000000 0.00000000 0.00000000 0.00000000 0.20663160
|
||
62 0.00000000 0.00000000 0.00000000 0.00000000 0.27087228
|
||
63 0.00200785 -0.02144787 0.04467369 -0.07040371 0.00000000
|
||
64 0.00000000 0.00000000 0.00000000 0.00000000 0.09240846
|
||
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
66 0.00000000 0.00000000 0.00000000 0.00000000 0.09400273
|
||
67 0.00000000 0.00000000 0.00000000 0.00000000 0.60568884
|
||
68 0.00200785 -0.02144787 0.04467369 -0.07040371 0.00000000
|
||
69 0.00000000 0.00000000 0.00000000 0.00000000 0.27554547
|
||
70 0.00539680 -0.04791729 0.11402742 -0.15545570 0.00000000
|
||
6 7 8 9 10
|
||
1 0.00000000 -0.17856138 0.00000000 0.00000000 -0.58587652
|
||
2 0.00000000 -0.06940590 0.00000000 0.00000000 0.12477388
|
||
3 0.00000000 0.99339520 0.00000000 0.00000000 -1.42925545
|
||
4 0.00000000 -0.36835059 0.00000000 0.00000000 -1.04291941
|
||
5 -0.48261530 0.00000000 0.02376955 -0.56609236 0.00000000
|
||
6 0.16464489 0.00000000 -0.56609236 -0.02376955 0.00000000
|
||
7 0.00000000 -0.56855306 0.00000000 0.00000000 -0.70457707
|
||
8 1.73865914 0.00000000 -0.08651007 2.06031232 0.00000000
|
||
9 -0.59314602 0.00000000 2.06031232 0.08651007 0.00000000
|
||
10 0.00000000 2.04898260 0.00000000 0.00000000 2.64187940
|
||
11 -0.94588508 0.00000000 0.05561946 -1.32462561 0.00000000
|
||
12 0.32269003 0.00000000 -1.32462561 -0.05561946 0.00000000
|
||
13 0.00000000 -1.18029781 0.00000000 0.00000000 -2.97621205
|
||
14 0.00000000 -0.00585602 0.00000000 0.00000000 -0.01652505
|
||
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
16 -0.00293183 0.00000000 -0.00009723 0.00231569 0.00000000
|
||
17 0.00000000 -0.00585602 0.00000000 0.00000000 -0.01652505
|
||
18 0.00100020 0.00000000 0.00231569 0.00009723 0.00000000
|
||
19 0.00000000 -0.01736773 0.00000000 0.00000000 0.02395722
|
||
20 0.00000000 -0.08672277 0.00000000 0.00000000 0.04182918
|
||
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
22 0.01222724 0.00000000 0.00028135 -0.00670063 0.00000000
|
||
23 0.00000000 -0.08672277 0.00000000 0.00000000 0.04182918
|
||
24 -0.00417134 0.00000000 -0.00670063 -0.00028135 0.00000000
|
||
25 0.00000000 -0.08660399 0.00000000 0.00000000 -0.15566286
|
||
26 -0.70108738 0.00000000 0.03441481 -0.81961861 0.00000000
|
||
27 0.10696318 0.00000000 -0.36654459 -0.01539077 0.00000000
|
||
28 0.00000000 -0.36229764 0.00000000 0.00000000 -0.45020298
|
||
29 -0.31353581 0.00000000 0.01539077 -0.36654459 0.00000000
|
||
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
31 -0.31808501 0.00000000 0.01533308 -0.36517060 0.00000000
|
||
32 0.23917695 0.00000000 -0.81961861 -0.03441481 0.00000000
|
||
33 0.00000000 -0.36229764 0.00000000 0.00000000 -0.45020298
|
||
34 0.10851515 0.00000000 -0.36517060 -0.01533308 0.00000000
|
||
35 0.00000000 -0.83012491 0.00000000 0.00000000 -1.02305790
|
||
36 0.00000000 -0.12148169 0.00000000 0.00000000 0.37742840
|
||
37 0.00000000 -0.10122634 0.00000000 0.00000000 -0.24830923
|
||
38 0.00000000 1.23301436 0.00000000 0.00000000 1.95136083
|
||
39 0.00000000 -0.40774882 0.00000000 0.00000000 0.99184360
|
||
40 -0.41602773 0.00000000 -0.02812986 0.66993708 0.00000000
|
||
41 0.14192845 0.00000000 0.66993708 0.02812986 0.00000000
|
||
42 0.00000000 0.55112897 0.00000000 0.00000000 -0.77787734
|
||
43 1.50632543 0.00000000 0.10273790 -2.44679231 0.00000000
|
||
44 -0.51388505 0.00000000 -2.44679231 -0.10273790 0.00000000
|
||
45 0.00000000 -1.99232475 0.00000000 0.00000000 2.91746145
|
||
46 -0.76145706 0.00000000 -0.06248781 1.48820153 0.00000000
|
||
47 0.25977215 0.00000000 1.48820153 0.06248781 0.00000000
|
||
48 0.00000000 1.04369923 0.00000000 0.00000000 -3.08118208
|
||
49 0.00000000 -0.00618722 0.00000000 0.00000000 0.01196090
|
||
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
51 0.00325321 0.00000000 -0.00009149 0.00217881 0.00000000
|
||
52 0.00000000 -0.00618722 0.00000000 0.00000000 0.01196090
|
||
53 -0.00110984 0.00000000 0.00217881 0.00009149 0.00000000
|
||
54 0.00000000 -0.01939367 0.00000000 0.00000000 -0.02729413
|
||
55 0.00000000 -0.10639414 0.00000000 0.00000000 -0.12155570
|
||
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
57 -0.01369287 0.00000000 0.00035267 -0.00839909 0.00000000
|
||
58 0.00000000 -0.10639414 0.00000000 0.00000000 -0.12155570
|
||
59 0.00467134 0.00000000 -0.00839909 -0.00035267 0.00000000
|
||
60 0.00000000 -0.09955382 0.00000000 0.00000000 0.08235831
|
||
61 -0.60568884 0.00000000 -0.04080860 0.97189215 0.00000000
|
||
62 0.09240846 0.00000000 0.43464338 0.01825016 0.00000000
|
||
63 0.00000000 0.35160457 0.00000000 0.00000000 -0.49616540
|
||
64 -0.27087228 0.00000000 -0.01825016 0.43464338 0.00000000
|
||
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
66 -0.27554547 0.00000000 -0.01823211 0.43421351 0.00000000
|
||
67 0.20663160 0.00000000 0.97189215 0.04080860 0.00000000
|
||
68 0.00000000 0.35160457 0.00000000 0.00000000 -0.49616540
|
||
69 0.09400273 0.00000000 0.43421351 0.01823211 0.00000000
|
||
70 0.00000000 0.80599859 0.00000000 0.00000000 -1.13229835
|
||
11 12 13 14 15
|
||
1 2.42100778 -1.28043166 -0.43388205 0.00000000 0.00000000
|
||
2 1.30479756 -0.93841379 -0.09786102 0.00000000 0.00000000
|
||
3 -6.37098116 5.06437265 0.86469706 0.00000000 0.00000000
|
||
4 0.50847689 -0.66594979 -0.08437756 0.00000000 0.00000000
|
||
5 0.00000000 0.00000000 0.00000000 1.48284149 0.37591856
|
||
6 0.00000000 0.00000000 0.00000000 -0.37591856 1.48284149
|
||
7 -0.27128744 -0.02954004 -1.48049336 0.00000000 0.00000000
|
||
8 0.00000000 0.00000000 0.00000000 -5.62896460 -1.42701176
|
||
9 0.00000000 0.00000000 0.00000000 1.42701176 -5.62896460
|
||
10 1.04155086 0.10600864 5.65436868 0.00000000 0.00000000
|
||
11 0.00000000 0.00000000 0.00000000 1.06573635 0.27017727
|
||
12 0.00000000 0.00000000 0.00000000 -0.27017727 1.06573635
|
||
13 -0.74423392 1.17482935 -1.28811775 0.00000000 0.00000000
|
||
14 0.05011968 -0.01522444 -0.00267234 0.00000000 0.00000000
|
||
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
16 0.00000000 0.00000000 0.00000000 0.02979720 0.00755396
|
||
17 0.05011968 -0.01522444 -0.00267234 0.00000000 0.00000000
|
||
18 0.00000000 0.00000000 0.00000000 -0.00755396 0.02979720
|
||
19 0.05295095 -0.04126208 -0.03201506 0.00000000 0.00000000
|
||
20 0.90306129 -0.58827703 -0.10540530 0.00000000 0.00000000
|
||
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
22 0.00000000 0.00000000 0.00000000 -0.22291674 -0.05651214
|
||
23 0.90306129 -0.58827703 -0.10540530 0.00000000 0.00000000
|
||
24 0.00000000 0.00000000 0.00000000 0.05651214 -0.22291674
|
||
25 0.85989233 -0.40333139 -0.09340093 0.00000000 0.00000000
|
||
26 0.00000000 0.00000000 0.00000000 2.18761816 0.55458811
|
||
27 0.00000000 0.00000000 0.00000000 -0.24801934 0.97833258
|
||
28 -0.16318264 -0.02103493 -0.95953319 0.00000000 0.00000000
|
||
29 0.00000000 0.00000000 0.00000000 0.97833258 0.24801934
|
||
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
31 0.00000000 0.00000000 0.00000000 0.99531766 0.25232527
|
||
32 0.00000000 0.00000000 0.00000000 -0.55458811 2.18761816
|
||
33 -0.16318264 -0.02103493 -0.95953319 0.00000000 0.00000000
|
||
34 0.00000000 0.00000000 0.00000000 -0.25232527 0.99531766
|
||
35 -0.41148711 -0.05584929 -2.20845212 0.00000000 0.00000000
|
||
36 1.39311212 2.45645881 -0.49538587 0.00000000 0.00000000
|
||
37 0.53788465 1.48732983 -0.14105042 0.00000000 0.00000000
|
||
38 -2.26434883 -7.64367616 1.08345718 0.00000000 0.00000000
|
||
39 0.10154976 0.81137588 -0.04382604 0.00000000 0.00000000
|
||
40 0.00000000 0.00000000 0.00000000 1.26317926 0.32023148
|
||
41 0.00000000 0.00000000 0.00000000 -0.32023148 1.26317926
|
||
42 0.14327379 0.13257975 1.41492226 0.00000000 0.00000000
|
||
43 0.00000000 0.00000000 0.00000000 -4.77688652 -1.21099949
|
||
44 0.00000000 0.00000000 0.00000000 1.21099949 -4.77688652
|
||
45 -0.54952025 -0.51817992 -5.37802163 0.00000000 0.00000000
|
||
46 0.00000000 0.00000000 0.00000000 0.85362670 0.21640487
|
||
47 0.00000000 0.00000000 0.00000000 -0.21640487 0.85362670
|
||
48 -0.38699640 1.31936939 1.12203925 0.00000000 0.00000000
|
||
49 0.03546438 0.04218540 -0.00230390 0.00000000 0.00000000
|
||
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
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61 62 63 64 65
|
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27 0.00000000 1.48357304 -0.96783402 1.46082765 -0.32633085
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28 1.79132728 0.00000000 0.00000000 0.00000000 0.00000000
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29 0.00000000 -0.96783402 -1.48357304 -0.32633085 -1.46082765
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30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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31 0.00000000 -0.95611640 -1.46561134 -0.32981110 -1.47640706
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32 0.00000000 3.31737016 -2.16414266 3.26650993 -0.72969796
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33 1.79132728 0.00000000 0.00000000 0.00000000 0.00000000
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34 0.00000000 1.46561134 -0.95611640 1.47640706 -0.32981110
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35 3.68051705 0.00000000 0.00000000 0.00000000 0.00000000
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36 0.66105855 0.00000000 0.00000000 0.00000000 0.00000000
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37 -0.12908777 0.00000000 0.00000000 0.00000000 0.00000000
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38 -0.61780621 0.00000000 0.00000000 0.00000000 0.00000000
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39 -0.13403554 0.00000000 0.00000000 0.00000000 0.00000000
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40 0.00000000 -0.43032355 -0.65963420 0.25928424 1.16069195
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41 0.00000000 0.65963420 -0.43032355 -1.16069195 0.25928424
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42 -1.19681537 0.00000000 0.00000000 0.00000000 0.00000000
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43 0.00000000 2.95168474 4.52457736 -1.63930207 -7.33837390
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44 0.00000000 -4.52457736 2.95168474 7.33837390 -1.63930207
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45 6.99133822 0.00000000 0.00000000 0.00000000 0.00000000
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46 0.00000000 -0.19563846 -0.29989021 0.13859244 0.62041228
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47 0.00000000 0.29989021 -0.19563846 -0.62041228 0.13859244
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48 -0.50435208 0.00000000 0.00000000 0.00000000 0.00000000
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49 0.03176315 0.00000000 0.00000000 0.00000000 0.00000000
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50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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51 0.00000000 0.01474378 0.02260043 0.00751183 0.03362690
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52 0.03176315 0.00000000 0.00000000 0.00000000 0.00000000
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53 0.00000000 -0.02260043 0.01474378 -0.03362690 0.00751183
|
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54 -0.01413931 0.00000000 0.00000000 0.00000000 0.00000000
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55 0.06894528 0.00000000 0.00000000 0.00000000 0.00000000
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56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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57 0.00000000 0.00219279 0.00336129 -0.00282810 -0.01266003
|
||
58 0.06894528 0.00000000 0.00000000 0.00000000 0.00000000
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||
59 0.00000000 -0.00336129 0.00219279 0.01266003 -0.00282810
|
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60 0.01313262 0.00000000 0.00000000 0.00000000 0.00000000
|
||
61 0.00000000 -1.68061549 -2.57618121 0.90573411 4.05453985
|
||
62 0.00000000 1.15210326 -0.75159410 -1.81324534 0.40505661
|
||
63 -1.84330159 0.00000000 0.00000000 0.00000000 0.00000000
|
||
64 0.00000000 -0.75159410 -1.15210326 0.40505661 1.81324534
|
||
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
66 0.00000000 -0.73756909 -1.13060463 0.40739433 1.82371021
|
||
67 0.00000000 2.57618121 -1.68061549 -4.05453985 0.90573411
|
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68 -1.84330159 0.00000000 0.00000000 0.00000000 0.00000000
|
||
69 0.00000000 1.13060463 -0.73756909 -1.82371021 0.40739433
|
||
70 -3.71976869 0.00000000 0.00000000 0.00000000 0.00000000
|
||
66 67 68 69 70
|
||
1 9.72487435 -8.60551179 -1.41865145 -54.57634667 -56.88394051
|
||
2 -1.68003278 2.12876345 0.47747349 26.53619148 27.22178583
|
||
3 -6.49450965 5.40975664 0.37105847 31.94577447 34.35643107
|
||
4 -2.50971731 2.34867952 0.12990068 15.46309477 15.75341908
|
||
5 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
6 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
7 -2.01732091 0.19501954 0.66701584 0.10460808 0.66252290
|
||
8 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
9 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
10 7.59759408 -0.51805258 0.36972294 -0.17819287 -2.71522591
|
||
11 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
12 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
13 -0.01721178 -0.03012665 -1.14214259 -0.05186083 0.48274863
|
||
14 -0.46798076 0.17647753 -0.06045576 -3.52947550 -3.64853543
|
||
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
16 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
17 -0.46798076 0.17647753 -0.06045576 -3.52947550 -3.64853543
|
||
18 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
19 -0.62476206 0.73871207 -0.05429896 -3.49944106 -3.60235988
|
||
20 0.59394963 -0.37572148 -0.02401188 -3.27379649 -3.52434694
|
||
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
22 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
23 0.59394963 -0.37572148 -0.02401188 -3.27379649 -3.52434694
|
||
24 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
25 2.24481376 -0.64221895 -1.87214056 -3.29384249 -3.76047505
|
||
26 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
27 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
28 -1.70811144 0.30206937 -0.07128886 0.13841177 0.48837698
|
||
29 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
31 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
32 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
33 -1.70811144 0.30206937 -0.07128886 0.13841177 0.48837698
|
||
34 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
35 -2.69449037 0.24875707 -1.90674570 0.03004654 1.24407802
|
||
36 -8.02197602 -10.29286728 1.42002029 -54.29175641 57.15818075
|
||
37 1.26168388 2.41033907 -0.47597551 26.39956729 -27.35463709
|
||
38 5.41625367 6.53498499 -0.37426699 31.77344896 -34.51660525
|
||
39 2.04873335 2.78192684 -0.12971120 15.38432903 -15.83117294
|
||
40 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
41 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
42 -1.96272414 -0.52575550 0.65396586 -0.10137692 0.66291084
|
||
43 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
44 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
45 7.48328072 1.76552466 0.46858571 0.16467020 -2.71571355
|
||
46 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
47 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
48 -0.03424738 0.02880112 -1.14929966 0.05441656 0.48242971
|
||
49 0.43922549 0.26239494 0.06023027 -3.51109963 3.66612220
|
||
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
51 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
52 0.43922549 0.26239494 0.06023027 -3.51109963 3.66612220
|
||
53 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
54 0.46350498 0.84508222 0.05410288 -3.48130150 3.61974307
|
||
55 -0.52221833 -0.47835533 0.02445840 -3.25595183 3.54058604
|
||
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
57 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
58 -0.52221833 -0.47835533 0.02445840 -3.25595183 3.54058604
|
||
59 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
60 -2.08037734 -1.01761433 1.87218596 -3.27510158 3.77686620
|
||
61 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
62 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
63 -1.64792778 -0.57814223 -0.09719155 -0.13600307 0.48898207
|
||
64 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
66 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
67 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
68 -1.64792778 -0.57814223 -0.09719155 -0.13600307 0.48898207
|
||
69 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
70 -2.66327498 -0.68985343 -1.96207614 -0.02359194 1.24405381
|
||
|
||
---------------------------------------
|
||
UHF spin-up orbital energies
|
||
---------------------------------------
|
||
1
|
||
1 -0.48934983
|
||
2 0.07191394
|
||
3 0.23861193
|
||
4 0.35680429
|
||
5 0.43331838
|
||
6 0.43331838
|
||
7 0.62647079
|
||
8 0.67303263
|
||
9 0.67303263
|
||
10 0.97161958
|
||
11 1.15131226
|
||
12 1.23852775
|
||
13 1.73225349
|
||
14 1.73542189
|
||
15 1.73542189
|
||
16 1.94412862
|
||
17 1.94412862
|
||
18 1.98970015
|
||
19 1.98970015
|
||
20 2.04662657
|
||
21 2.04662657
|
||
22 2.27543310
|
||
23 2.27543310
|
||
24 2.35833211
|
||
25 2.72368995
|
||
26 2.85671372
|
||
27 2.85671372
|
||
28 3.08223764
|
||
29 3.13576611
|
||
30 3.93152900
|
||
31 4.43385912
|
||
32 4.43385912
|
||
33 4.45108055
|
||
34 4.55290680
|
||
35 4.55290680
|
||
36 4.98557540
|
||
37 5.68605595
|
||
38 5.68605595
|
||
39 5.72129903
|
||
40 5.72129903
|
||
41 6.00456724
|
||
42 6.00456724
|
||
43 6.13915853
|
||
44 6.13915853
|
||
45 6.30599267
|
||
46 6.55906991
|
||
47 6.55906991
|
||
48 7.63940860
|
||
49 7.63940860
|
||
50 8.09489862
|
||
51 8.09489862
|
||
52 8.24465327
|
||
53 8.24465327
|
||
54 8.29718470
|
||
55 8.29718470
|
||
56 8.60311174
|
||
57 8.60311174
|
||
58 8.62733856
|
||
59 9.07771660
|
||
60 9.21333265
|
||
61 9.64221965
|
||
62 9.68045387
|
||
63 9.68045387
|
||
64 9.79409634
|
||
65 9.79409634
|
||
66 9.80610225
|
||
67 9.97659696
|
||
68 10.75374166
|
||
69 22.61256424
|
||
70 23.99460212
|
||
|
||
---------------------------------------
|
||
UHF spin-down orbital energies
|
||
---------------------------------------
|
||
1
|
||
1 -0.48934983
|
||
2 0.07191394
|
||
3 0.23861193
|
||
4 0.35680429
|
||
5 0.43331838
|
||
6 0.43331838
|
||
7 0.62647079
|
||
8 0.67303263
|
||
9 0.67303263
|
||
10 0.97161958
|
||
11 1.15131226
|
||
12 1.23852775
|
||
13 1.73225349
|
||
14 1.73542189
|
||
15 1.73542189
|
||
16 1.94412862
|
||
17 1.94412862
|
||
18 1.98970015
|
||
19 1.98970015
|
||
20 2.04662657
|
||
21 2.04662657
|
||
22 2.27543310
|
||
23 2.27543310
|
||
24 2.35833211
|
||
25 2.72368995
|
||
26 2.85671372
|
||
27 2.85671372
|
||
28 3.08223764
|
||
29 3.13576611
|
||
30 3.93152900
|
||
31 4.43385912
|
||
32 4.43385912
|
||
33 4.45108055
|
||
34 4.55290680
|
||
35 4.55290680
|
||
36 4.98557540
|
||
37 5.68605595
|
||
38 5.68605595
|
||
39 5.72129903
|
||
40 5.72129903
|
||
41 6.00456724
|
||
42 6.00456724
|
||
43 6.13915853
|
||
44 6.13915853
|
||
45 6.30599267
|
||
46 6.55906991
|
||
47 6.55906991
|
||
48 7.63940860
|
||
49 7.63940860
|
||
50 8.09489862
|
||
51 8.09489862
|
||
52 8.24465327
|
||
53 8.24465327
|
||
54 8.29718470
|
||
55 8.29718470
|
||
56 8.60311174
|
||
57 8.60311174
|
||
58 8.62733856
|
||
59 9.07771660
|
||
60 9.21333265
|
||
61 9.64221965
|
||
62 9.68045387
|
||
63 9.68045387
|
||
64 9.79409634
|
||
65 9.79409634
|
||
66 9.80610225
|
||
67 9.97659696
|
||
68 10.75374166
|
||
69 22.61256424
|
||
70 23.99460212
|
||
|
||
Total CPU time for UHF = 7.454 seconds
|
||
|
||
|
||
AO to MO transformation... Please be patient
|
||
|
||
Total CPU time for AO to MO transformation = 15.896 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 | 0.565270 | 15.381773 |
|
||
| 2 | 0.635287 | 17.287052 |
|
||
| 3 | 0.734219 | 19.979115 |
|
||
| 4 | 0.786643 | 21.405641 |
|
||
| 5 | 0.849638 | 23.119830 |
|
||
| 6 | 0.928274 | 25.259614 |
|
||
| 7 | 0.928274 | 25.259614 |
|
||
| 8 | 0.948549 | 25.811337 |
|
||
| 9 | 1.015498 | 27.633114 |
|
||
| 10 | 1.015498 | 27.633114 |
|
||
| 11 | 1.124860 | 30.608995 |
|
||
| 12 | 1.168044 | 31.784088 |
|
||
| 13 | 1.168044 | 31.784088 |
|
||
| 14 | 1.178897 | 32.079419 |
|
||
| 15 | 1.202279 | 32.715672 |
|
||
| 16 | 1.202279 | 32.715672 |
|
||
| 17 | 1.466765 | 39.912719 |
|
||
| 18 | 1.499837 | 40.812635 |
|
||
| 19 | 1.652417 | 44.964560 |
|
||
| 20 | 1.723872 | 46.908945 |
|
||
-------------------------------------------------------------
|
||
|
||
*** 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| -13.315887 -13.315887| -0.246427 -0.246427| 0.947814 0.947814| -13.549454 -13.549454|
|
||
| 2| 1.956878 1.956878| -0.704475 -0.704475| 0.973616 0.973616| 1.270990 1.270990|
|
||
| 3| 6.492961 6.492961| -0.327678 -0.327678| 0.988665 0.988665| 6.168998 6.168998|
|
||
| 4| 9.709139 9.709139| -0.979310 -0.979310| 0.962122 0.962122| 8.766924 8.766924|
|
||
| 5| 11.791194 11.791194| -0.664367 -0.664367| 0.978521 0.978521| 11.141097 11.141097|
|
||
| 6| 11.791194 11.791194| -0.664367 -0.664367| 0.978521 0.978521| 11.141097 11.141097|
|
||
| 7| 17.047138 17.047138| -1.552271 -1.552271| 0.717917 0.717917| 15.932737 15.932737|
|
||
| 8| 18.314151 18.314151| -0.915892 -0.915892| 0.952641 0.952641| 17.441635 17.441635|
|
||
| 9| 18.314151 18.314151| -0.915892 -0.915892| 0.952641 0.952641| 17.441635 17.441635|
|
||
| 10| 26.439115 26.439115| -1.194096 -1.194096| 0.783767 0.783767| 25.503223 25.503223|
|
||
| 11| 31.328802 31.328802| -1.516247 -1.516247| 0.692204 0.692204| 30.279250 30.279250|
|
||
| 12| 33.702057 33.702057| -0.674956 -0.674956| 0.561955 0.561955| 33.322762 33.322762|
|
||
| 13| 47.137018 47.137018| -1.018378 -1.018378| 0.485532 0.485532| 46.642564 46.642564|
|
||
| 14| 47.223235 47.223235| -1.057075 -1.057075| 0.867190 0.867190| 46.306550 46.306550|
|
||
| 15| 47.223235 47.223235| -1.057075 -1.057075| 0.867190 0.867190| 46.306550 46.306550|
|
||
| 16| 52.902434 52.902434| -0.404598 -0.404598| 0.750816 0.750816| 52.598656 52.598656|
|
||
| 17| 52.902434 52.902434| -0.404598 -0.404598| 0.750816 0.750816| 52.598656 52.598656|
|
||
| 18| 54.142499 54.142499| -0.690268 -0.690268| 0.193197 0.193197| 54.009141 54.009141|
|
||
| 19| 54.142499 54.142499| -0.690268 -0.690268| 0.193197 0.193197| 54.009141 54.009141|
|
||
| 20| 55.691546 55.691546| -0.889455 -0.889455| 0.877146 0.877146| 54.911364 54.911364|
|
||
| 21| 55.691546 55.691546| -0.889455 -0.889455| 0.877146 0.877146| 54.911364 54.911364|
|
||
| 22| 61.917688 61.917688| -1.587825 -1.587825| 0.882854 0.882854| 60.515871 60.515871|
|
||
| 23| 61.917688 61.917688| -1.587825 -1.587825| 0.882854 0.882854| 60.515871 60.515871|
|
||
| 24| 64.173485 64.173485| -12.502141 -12.502141| 0.028790 0.028790| 63.813544 63.813544|
|
||
| 25| 74.115379 74.115379| -2.816428 -2.816428| 0.365159 0.365159| 73.086934 73.086934|
|
||
| 26| 77.735140 77.735140| -1.928388 -1.928388| 0.486001 0.486001| 76.797942 76.797942|
|
||
| 27| 77.735140 77.735140| -1.928388 -1.928388| 0.486001 0.486001| 76.797942 76.797942|
|
||
| 28| 83.871958 83.871958| 0.297888 0.297888| 0.406507 0.406507| 83.993052 83.993052|
|
||
| 29| 85.328542 85.328542| -0.764418 -0.764418| 0.295933 0.295933| 85.102326 85.102326|
|
||
| 30| 106.982353 106.982353| 1.114411 1.114411| 0.316434 0.316434| 107.334991 107.334991|
|
||
| 31| 120.651452 120.651452| -0.997421 -0.997421| 0.834363 0.834363| 119.819240 119.819240|
|
||
| 32| 120.651452 120.651452| -0.997421 -0.997421| 0.834363 0.834363| 119.819240 119.819240|
|
||
| 33| 121.120071 121.120071| -0.410850 -0.410850| 0.575213 0.575213| 120.883744 120.883744|
|
||
| 34| 123.890905 123.890905| -1.510588 -1.510588| 0.629234 0.629234| 122.940391 122.940391|
|
||
| 35| 123.890905 123.890905| -1.510588 -1.510588| 0.629234 0.629234| 122.940391 122.940391|
|
||
| 36| 135.664417 135.664417| -2.603393 -2.603393| 0.598048 0.598048| 134.107462 134.107462|
|
||
| 37| 154.725463 154.725463| 0.303636 0.303636| 0.223380 0.223380| 154.793290 154.793290|
|
||
| 38| 154.725463 154.725463| 0.303636 0.303636| 0.223380 0.223380| 154.793290 154.793290|
|
||
| 39| 155.684476 155.684476| -0.726506 -0.726506| 0.919166 0.919166| 155.016697 155.016697|
|
||
| 40| 155.684476 155.684476| -0.726506 -0.726506| 0.919166 0.919166| 155.016697 155.016697|
|
||
| 41| 163.392597 163.392597| -1.346472 -1.346472| 0.935229 0.935229| 162.133337 162.133337|
|
||
| 42| 163.392597 163.392597| -1.346472 -1.346472| 0.935229 0.935229| 162.133337 162.133337|
|
||
| 43| 167.055013 167.055013| -1.714900 -1.714900| 0.911362 0.911362| 165.492117 165.492117|
|
||
| 44| 167.055013 167.055013| -1.714900 -1.714900| 0.911362 0.911362| 165.492117 165.492117|
|
||
| 45| 171.594801 171.594801| -1.109943 -1.109943| 0.839262 0.839262| 170.663268 170.663268|
|
||
| 46| 178.481383 178.481383| -3.924420 -3.924420| 0.371684 0.371684| 177.022740 177.022740|
|
||
| 47| 178.481383 178.481383| -3.924420 -3.924420| 0.371684 0.371684| 177.022740 177.022740|
|
||
| 48| 207.878896 207.878896| 0.283982 0.283982| 0.562721 0.562721| 208.038699 208.038699|
|
||
| 49| 207.878896 207.878896| 0.283982 0.283982| 0.562721 0.562721| 208.038699 208.038699|
|
||
| 50| 220.273411 220.273411| -2.180365 -2.180365| 0.584013 0.584013| 219.000050 219.000050|
|
||
| 51| 220.273411 220.273411| -2.180365 -2.180365| 0.584013 0.584013| 219.000050 219.000050|
|
||
| 52| 224.348443 224.348443| -2.923675 -2.923675| 0.332986 0.332986| 223.374901 223.374901|
|
||
| 53| 224.348443 224.348443| -2.923675 -2.923675| 0.332986 0.332986| 223.374901 223.374901|
|
||
| 54| 225.777896 225.777896| -1.961732 -1.961732| 0.209876 0.209876| 225.366175 225.366175|
|
||
| 55| 225.777896 225.777896| -1.961732 -1.961732| 0.209876 0.209876| 225.366175 225.366175|
|
||
| 56| 234.102595 234.102595| -2.653278 -2.653278| 0.337889 0.337889| 233.206080 233.206080|
|
||
| 57| 234.102595 234.102595| -2.653278 -2.653278| 0.337889 0.337889| 233.206080 233.206080|
|
||
| 58| 234.761840 234.761840| -2.949787 -2.949787| 0.270393 0.270393| 233.964239 233.964239|
|
||
| 59| 247.017250 247.017250| -3.695744 -3.695744| 0.771349 0.771349| 244.166542 244.166542|
|
||
| 60| 250.707551 250.707551| -1.523420 -1.523420| 0.294415 0.294415| 250.259034 250.259034|
|
||
| 61| 262.378161 262.378161| -1.347116 -1.347116| 0.495424 0.495424| 261.710768 261.710768|
|
||
| 62| 263.418567 263.418567| -2.485854 -2.485854| 0.863562 0.863562| 261.271877 261.271877|
|
||
| 63| 263.418567 263.418567| -2.485854 -2.485854| 0.863562 0.863562| 261.271877 261.271877|
|
||
| 64| 266.510936 266.510936| -2.972345 -2.972345| 0.384146 0.384146| 265.369120 265.369120|
|
||
| 65| 266.510936 266.510936| -2.972345 -2.972345| 0.384146 0.384146| 265.369120 265.369120|
|
||
| 66| 266.837634 266.837634| -4.198302 -4.198302| 0.263551 0.263551| 265.731166 265.731166|
|
||
| 67| 271.477031 271.477031| -3.108456 -3.108456| 0.393724 0.393724| 270.253159 270.253159|
|
||
| 68| 292.624216 292.624216| -1.584165 -1.584165| 0.157253 0.157253| 292.375102 292.375102|
|
||
| 69| 615.319214 615.319214| -1.085620 -1.085620| 0.967111 0.967111| 614.269300 614.269300|
|
||
| 70| 652.926381 652.926381| -0.770594 -0.770594| 0.724294 0.724294| 652.368244 652.368244|
|
||
--------------------------------------------------------------------------------------------------------------------------------
|
||
UG0W0 HOMO energy: -13.549454 eV
|
||
UG0W0 LUMO energy: 1.270990 eV
|
||
UG0W0 HOMO-LUMO gap : 14.820444 eV
|
||
--------------------------------------------------------------------------------------------------------------------------------
|
||
RPA@UG0W0 total energy : -1.085923 au
|
||
RPA@UG0W0 correlation energy: -0.047689 au
|
||
GM@UG0W0 total energy : -1.125992 au
|
||
GM@UG0W0 correlation energy: -0.087758 au
|
||
--------------------------------------------------------------------------------------------------------------------------------
|
||
|
||
|
||
-------------------------------------------------------------
|
||
BSE@UGW calculation: spin-conserved manifold
|
||
-------------------------------------------------------------
|
||
| State | Excitation energy (au) | Excitation energy (eV) |
|
||
-------------------------------------------------------------
|
||
| 1 | 0.194539 | 5.293665 |
|
||
| 2 | 0.333111 | 9.064402 |
|
||
| 3 | 0.447316 | 12.172095 |
|
||
| 4 | 0.507571 | 13.811704 |
|
||
| 5 | 0.536095 | 14.587878 |
|
||
| 6 | 0.536095 | 14.587878 |
|
||
| 7 | 0.539383 | 14.677370 |
|
||
| 8 | 0.606744 | 16.510354 |
|
||
| 9 | 0.636381 | 17.316796 |
|
||
| 10 | 0.636381 | 17.316796 |
|
||
| 11 | 0.735200 | 20.005800 |
|
||
| 12 | 0.796354 | 21.669902 |
|
||
| 13 | 0.804231 | 21.884245 |
|
||
| 14 | 0.804231 | 21.884245 |
|
||
| 15 | 0.842890 | 22.936215 |
|
||
| 16 | 0.842890 | 22.936215 |
|
||
| 17 | 1.111359 | 30.241622 |
|
||
| 18 | 1.145034 | 31.157958 |
|
||
| 19 | 1.239932 | 33.740257 |
|
||
| 20 | 1.299002 | 35.347651 |
|
||
-------------------------------------------------------------
|
||
|
||
---------------------------------------------------------------
|
||
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 -1.677216 2.813053 0.624705
|
||
3 0.000000 -0.000000 0.087819 0.007712 0.002300
|
||
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 0.421009 0.177249 0.071696
|
||
9 0.681068 -1.164193 0.000000 1.819198 0.771802
|
||
10 1.164193 0.681068 -0.000000 1.819198 0.771802
|
||
11 -0.000000 -0.000000 -0.405014 0.164037 0.080400
|
||
12 0.000000 -0.000000 -0.000000 0.000000 0.000000
|
||
13 0.043023 -0.185414 0.000000 0.036229 0.019425
|
||
14 0.185414 0.043023 0.000000 0.036229 0.019425
|
||
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 0.095906 0.009198 0.007021
|
||
19 -0.000000 -0.000000 0.063693 0.004057 0.003353
|
||
20 -0.000000 0.000000 -0.000000 0.000000 0.000000
|
||
---------------------------------------------------------------
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 1: 5.293665 eV f = 0.0000 <S**2> = 1.3317
|
||
-------------------------------------------------------------
|
||
1A -> 2A = 0.672994
|
||
1A -> 4A = 0.213546
|
||
1B -> 2B = -0.672994
|
||
1B -> 4B = 0.213546
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 2: 9.064402 eV f = 0.6247 <S**2> = 0.0532
|
||
-------------------------------------------------------------
|
||
1A -> 2A = 0.693119
|
||
1A -> 3A = 0.135606
|
||
1B -> 2B = 0.693119
|
||
1B -> 3B = -0.135606
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 3: 12.172095 eV f = 0.0023 <S**2> = 1.7900
|
||
-------------------------------------------------------------
|
||
1A -> 2A = 0.137956
|
||
1A -> 3A = -0.683742
|
||
1B -> 2B = 0.137956
|
||
1B -> 3B = 0.683742
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 4: 13.811704 eV f = 0.0000 <S**2> = 0.7643
|
||
-------------------------------------------------------------
|
||
1A -> 3A = 0.659314
|
||
1A -> 4A = -0.236309
|
||
1B -> 3B = 0.659314
|
||
1B -> 4B = -0.236309
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 5: 14.587878 eV f = 0.0000 <S**2> = 1.7957
|
||
-------------------------------------------------------------
|
||
1A -> 5A = 0.655090
|
||
1A -> 6A = 0.262687
|
||
1B -> 5B = 0.597040
|
||
1B -> 6B = 0.376418
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 6: 14.587878 eV f = 0.0000 <S**2> = 1.7957
|
||
-------------------------------------------------------------
|
||
1A -> 5A = -0.262687
|
||
1A -> 6A = 0.655090
|
||
1B -> 5B = 0.376418
|
||
1B -> 6B = -0.597040
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 7: 14.677370 eV f = 0.0000 <S**2> = 1.2304
|
||
-------------------------------------------------------------
|
||
1A -> 2A = 0.196939
|
||
1A -> 3A = -0.254614
|
||
1A -> 4A = -0.626258
|
||
1B -> 2B = -0.196939
|
||
1B -> 3B = -0.254614
|
||
1B -> 4B = -0.626258
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 8: 16.510354 eV f = 0.0717 <S**2> = 0.1673
|
||
-------------------------------------------------------------
|
||
1A -> 4A = -0.700968
|
||
1B -> 4B = 0.700968
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 9: 17.316796 eV f = 0.7718 <S**2> = 0.2150
|
||
-------------------------------------------------------------
|
||
1A -> 5A = -0.703310
|
||
1B -> 5B = 0.461577
|
||
1B -> 6B = 0.534088
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 10: 17.316796 eV f = 0.7718 <S**2> = 0.2150
|
||
-------------------------------------------------------------
|
||
1A -> 6A = 0.703310
|
||
1B -> 5B = -0.534088
|
||
1B -> 6B = 0.461577
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 11: 20.005800 eV f = 0.0804 <S**2> = 1.7986
|
||
-------------------------------------------------------------
|
||
1A -> 7A = -0.701956
|
||
1B -> 7B = -0.701956
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 12: 21.669902 eV f = 0.0000 <S**2> = 0.1977
|
||
-------------------------------------------------------------
|
||
1A -> 7A = -0.705287
|
||
1B -> 7B = 0.705287
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 13: 21.884245 eV f = 0.0194 <S**2> = 1.7845
|
||
-------------------------------------------------------------
|
||
1A -> 8A = 0.697254
|
||
1A -> 9A = 0.105317
|
||
1B -> 8B = -0.692995
|
||
1B -> 9B = 0.130432
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 14: 21.884245 eV f = 0.0194 <S**2> = 1.7845
|
||
-------------------------------------------------------------
|
||
1A -> 8A = -0.105317
|
||
1A -> 9A = 0.697254
|
||
1B -> 8B = 0.130432
|
||
1B -> 9B = 0.692995
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 15: 22.936215 eV f = 0.0000 <S**2> = 0.2044
|
||
-------------------------------------------------------------
|
||
1A -> 8A = -0.584253
|
||
1A -> 9A = 0.397369
|
||
1B -> 8B = -0.598224
|
||
1B -> 9B = -0.376007
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 16: 22.936215 eV f = 0.0000 <S**2> = 0.2044
|
||
-------------------------------------------------------------
|
||
1A -> 8A = -0.397369
|
||
1A -> 9A = -0.584253
|
||
1B -> 8B = -0.376007
|
||
1B -> 9B = 0.598224
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 17: 30.241622 eV f = 0.0000 <S**2> = 1.7983
|
||
-------------------------------------------------------------
|
||
1A -> 10A = 0.702567
|
||
1B -> 10B = 0.702567
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 18: 31.157958 eV f = 0.0070 <S**2> = 0.2077
|
||
-------------------------------------------------------------
|
||
1A -> 10A = -0.704678
|
||
1B -> 10B = 0.704678
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 19: 33.740257 eV f = 0.0034 <S**2> = 1.7176
|
||
-------------------------------------------------------------
|
||
1A -> 11A = -0.701819
|
||
1B -> 11B = 0.701819
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 20: 35.347651 eV f = 0.0000 <S**2> = 0.6530
|
||
-------------------------------------------------------------
|
||
1A -> 11A = -0.681620
|
||
1A -> 12A = 0.182952
|
||
1B -> 11B = -0.681620
|
||
1B -> 12B = 0.182952
|
||
|
||
Thomas-Reiche-Kuhn sum rule = 2.371928
|
||
|
||
|
||
-------------------------------------------------------------------------------
|
||
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 = -1.0382339768
|
||
-------------------------------------------------------------------------------
|
||
|
||
Total CPU time for G0W0 = 0.491 seconds
|
||
|
||
Total CPU time for QuAcK = 25.069 seconds
|
||
|