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sfBSE/output/H2/BSE/h2_bse_14.out

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BSE output H2
2021-01-18 09:35:59 +01:00
210 significant shell pairs computed in 0.000097 seconds
0
Computed Electron repulsion integrals Integrals in parallel in 3.642153 seconds
******************************************************************************************
* QuAcK QuAcK QuAcK *
* __ __ __ __ __ __ __ __ __ *
* <(o )___ <(o )___ <(o )___ <(o )___ <(o )___ <(o )___ <(o )___ <(o )___ <(o )___ *
* ( ._> / ( ._> / ( ._> / ( ._> / ( ._> / ( ._> / ( ._> / ( ._> / ( ._> / *
*|--------------------------------------------------------------------------------------|*
******************************************************************************************
----------------------
Number of atoms 2
----------------------
----------------------
Number of spin-up electron 1
Number of spin-down electron 1
Total number of electron 2
----------------------
----------------------
Number of core electron 0
Number of Rydberg electron 0
----------------------
------------------
Molecular geometry
------------------
Atom n. 1
Z = 1.0000000000
Atom coordinates: 0.0000000000 0.0000000000 0.0000000000
Atom n. 2
Z = 1.0000000000
Atom coordinates: 0.0000000000 0.0000000000 2.1731850443
------------------
Nuclear repulsion energy = 0.4601540962
------------------
Gaussian basis set
------------------
Atom n. 1
number of shells 10
------------------
s-type shell with K = 6
Exponents Contraction
82.6400000000 0.0020060000
12.4100000000 0.0153430000
2.8240000000 0.0755790000
0.7977000000 0.2568750000
0.2581000000 0.4973680000
0.0898900000 0.2961330000
s-type shell with K = 1
Exponents Contraction
0.7977000000 1.0000000000
s-type shell with K = 1
Exponents Contraction
0.2581000000 1.0000000000
s-type shell with K = 1
Exponents Contraction
0.0898900000 1.0000000000
p-type shell with K = 1
Exponents Contraction
2.2920000000 1.0000000000
p-type shell with K = 1
Exponents Contraction
0.8380000000 1.0000000000
p-type shell with K = 1
Exponents Contraction
0.2920000000 1.0000000000
d-type shell with K = 1
Exponents Contraction
2.0620000000 1.0000000000
d-type shell with K = 1
Exponents Contraction
0.6620000000 1.0000000000
f-type shell with K = 1
Exponents Contraction
1.3970000000 1.0000000000
------------------
Atom n. 2
number of shells 10
------------------
s-type shell with K = 6
Exponents Contraction
82.6400000000 0.0020060000
12.4100000000 0.0153430000
2.8240000000 0.0755790000
0.7977000000 0.2568750000
0.2581000000 0.4973680000
0.0898900000 0.2961330000
s-type shell with K = 1
Exponents Contraction
0.7977000000 1.0000000000
s-type shell with K = 1
Exponents Contraction
0.2581000000 1.0000000000
s-type shell with K = 1
Exponents Contraction
0.0898900000 1.0000000000
p-type shell with K = 1
Exponents Contraction
2.2920000000 1.0000000000
p-type shell with K = 1
Exponents Contraction
0.8380000000 1.0000000000
p-type shell with K = 1
Exponents Contraction
0.2920000000 1.0000000000
d-type shell with K = 1
Exponents Contraction
2.0620000000 1.0000000000
d-type shell with K = 1
Exponents Contraction
0.6620000000 1.0000000000
f-type shell with K = 1
Exponents Contraction
1.3970000000 1.0000000000
------------------
Number of shells 20
------------------
------------------
Number of basis functions 70
------------------
Scaling integrals by 1.0000000000000000
Total CPU time for reading integrals = 1.186 seconds
Lowdin orthogonalization
************************************************
* Unrestricted Hartree-Fock calculation *
************************************************
----------------------------------------------------------
| # | E(UHF) | Ex(UHF) | Conv |
----------------------------------------------------------
| 1 | -1.0285205842 | -0.6383196667 | 1.000000 |
| 2 | -1.0709032041 | -0.5663372028 | 0.016574 |
| 3 | -1.0727251133 | -0.5511793003 | 0.005080 |
| 4 | -1.0728676894 | -0.5476017733 | 0.002968 |
| 5 | -1.0729218659 | -0.5464931479 | 0.002582 |
| 6 | -1.0729657171 | -0.5459586910 | 0.002385 |
| 7 | -1.0730043781 | -0.5455844780 | 0.002237 |
| 8 | -1.0730387692 | -0.5452732627 | 0.002109 |
| 9 | -1.0730694545 | -0.5449992294 | 0.001993 |
| 10 | -1.0730968978 | -0.5447536673 | 0.001885 |
| 11 | -1.0731214932 | -0.5445323223 | 0.001785 |
| 12 | -1.0731435778 | -0.5443323088 | 0.001692 |
| 13 | -1.0731634419 | -0.5441513078 | 0.001606 |
| 14 | -1.0731813364 | -0.5439873332 | 0.001524 |
| 15 | -1.0731974791 | -0.5438386462 | 0.001448 |
| 16 | -1.0732120601 | -0.5437037110 | 0.001377 |
| 17 | -1.0732252457 | -0.5435811653 | 0.001309 |
| 18 | -1.0732371819 | -0.5434697972 | 0.001246 |
| 19 | -1.0732479973 | -0.5433685255 | 0.001186 |
| 20 | -1.0732578057 | -0.5432763840 | 0.001130 |
| 21 | -1.0732667079 | -0.5431925076 | 0.001076 |
| 22 | -1.0732747933 | -0.5431161197 | 0.001026 |
| 23 | -1.0732821418 | -0.5430465229 | 0.000978 |
| 24 | -1.0732888244 | -0.5429830893 | 0.000933 |
| 25 | -1.0732949048 | -0.5429252530 | 0.000890 |
| 26 | -1.0733004400 | -0.5428725035 | 0.000849 |
| 27 | -1.0733054811 | -0.5428243796 | 0.000810 |
| 28 | -1.0733100742 | -0.5427804640 | 0.000774 |
| 29 | -1.0733142606 | -0.5427403792 | 0.000739 |
| 30 | -1.0733180776 | -0.5427037830 | 0.000705 |
| 31 | -1.0733215590 | -0.5426703651 | 0.000674 |
| 32 | -1.0733247351 | -0.5426398438 | 0.000643 |
| 33 | -1.0733276335 | -0.5426119635 | 0.000615 |
| 34 | -1.0733302791 | -0.5425864917 | 0.000587 |
| 35 | -1.0733326945 | -0.5425632172 | 0.000561 |
| 36 | -1.0733349001 | -0.5425419477 | 0.000536 |
| 37 | -1.0733369145 | -0.5425225081 | 0.000512 |
| 38 | -1.0733387546 | -0.5425047393 | 0.000490 |
| 39 | -1.0733404357 | -0.5424884959 | 0.000468 |
| 40 | -1.0733419718 | -0.5424736458 | 0.000447 |
| 41 | -1.0733433756 | -0.5424600682 | 0.000428 |
| 42 | -1.0733446586 | -0.5424476534 | 0.000409 |
| 43 | -1.0733458314 | -0.5424363008 | 0.000391 |
| 44 | -1.0733469034 | -0.5424259190 | 0.000374 |
| 45 | -1.0733478836 | -0.5424164244 | 0.000357 |
| 46 | -1.0733487797 | -0.5424077407 | 0.000342 |
| 47 | -1.0733495990 | -0.5423997984 | 0.000327 |
| 48 | -1.0733503483 | -0.5423925338 | 0.000312 |
| 49 | -1.0733510335 | -0.5423858887 | 0.000299 |
| 50 | -1.0733516602 | -0.5423798103 | 0.000286 |
| 51 | -1.0733522333 | -0.5423742498 | 0.000273 |
| 52 | -1.0733527575 | -0.5423691632 | 0.000261 |
| 53 | -1.0733532369 | -0.5423645097 | 0.000250 |
| 54 | -1.0733536755 | -0.5423602526 | 0.000239 |
| 55 | -1.0733540767 | -0.5423563578 | 0.000229 |
| 56 | -1.0733544437 | -0.5423527945 | 0.000219 |
| 57 | -1.0733547794 | -0.5423495345 | 0.000209 |
| 58 | -1.0733550865 | -0.5423465517 | 0.000200 |
| 59 | -1.0733553675 | -0.5423438227 | 0.000191 |
| 60 | -1.0733556245 | -0.5423413258 | 0.000183 |
| 61 | -1.0733558597 | -0.5423390413 | 0.000175 |
| 62 | -1.0733560748 | -0.5423369509 | 0.000167 |
| 63 | -1.0733562717 | -0.5423350383 | 0.000160 |
| 64 | -1.0733564518 | -0.5423332883 | 0.000153 |
| 65 | -1.0733566166 | -0.5423316870 | 0.000147 |
| 66 | -1.0733567674 | -0.5423302217 | 0.000140 |
| 67 | -1.0733569053 | -0.5423288810 | 0.000134 |
| 68 | -1.0733570316 | -0.5423276543 | 0.000128 |
| 69 | -1.0733571471 | -0.5423265317 | 0.000123 |
| 70 | -1.0733572528 | -0.5423255046 | 0.000117 |
| 71 | -1.0733573495 | -0.5423245647 | 0.000112 |
| 72 | -1.0733574380 | -0.5423237046 | 0.000107 |
| 73 | -1.0733575189 | -0.5423229176 | 0.000103 |
| 74 | -1.0733575930 | -0.5423221975 | 0.000098 |
| 75 | -1.0733576608 | -0.5423215385 | 0.000094 |
| 76 | -1.0733577228 | -0.5423209355 | 0.000090 |
| 77 | -1.0733577796 | -0.5423203837 | 0.000086 |
| 78 | -1.0733578315 | -0.5423198787 | 0.000082 |
| 79 | -1.0733578791 | -0.5423194167 | 0.000079 |
| 80 | -1.0733579226 | -0.5423189939 | 0.000075 |
| 81 | -1.0733579624 | -0.5423186070 | 0.000072 |
| 82 | -1.0733579988 | -0.5423182530 | 0.000069 |
| 83 | -1.0733580321 | -0.5423179290 | 0.000066 |
| 84 | -1.0733580626 | -0.5423176325 | 0.000063 |
| 85 | -1.0733580905 | -0.5423173612 | 0.000060 |
| 86 | -1.0733581160 | -0.5423171130 | 0.000058 |
| 87 | -1.0733581394 | -0.5423168858 | 0.000055 |
| 88 | -1.0733581608 | -0.5423166779 | 0.000053 |
| 89 | -1.0733581803 | -0.5423164877 | 0.000050 |
| 90 | -1.0733581982 | -0.5423163136 | 0.000048 |
| 91 | -1.0733582146 | -0.5423161543 | 0.000046 |
| 92 | -1.0733582296 | -0.5423160085 | 0.000044 |
| 93 | -1.0733582433 | -0.5423158751 | 0.000042 |
| 94 | -1.0733582559 | -0.5423157531 | 0.000040 |
| 95 | -1.0733582674 | -0.5423156413 | 0.000039 |
| 96 | -1.0733582779 | -0.5423155391 | 0.000037 |
| 97 | -1.0733582875 | -0.5423154456 | 0.000035 |
| 98 | -1.0733582963 | -0.5423153600 | 0.000034 |
| 99 | -1.0733583044 | -0.5423152817 | 0.000032 |
| 100 | -1.0733583118 | -0.5423152100 | 0.000031 |
| 101 | -1.0733583185 | -0.5423151444 | 0.000030 |
| 102 | -1.0733583247 | -0.5423150844 | 0.000028 |
| 103 | -1.0733583303 | -0.5423150294 | 0.000027 |
| 104 | -1.0733583355 | -0.5423149792 | 0.000026 |
| 105 | -1.0733583402 | -0.5423149332 | 0.000025 |
| 106 | -1.0733583446 | -0.5423148911 | 0.000024 |
| 107 | -1.0733583485 | -0.5423148526 | 0.000023 |
| 108 | -1.0733583521 | -0.5423148173 | 0.000022 |
| 109 | -1.0733583555 | -0.5423147851 | 0.000021 |
| 110 | -1.0733583585 | -0.5423147555 | 0.000020 |
| 111 | -1.0733583613 | -0.5423147285 | 0.000019 |
| 112 | -1.0733583638 | -0.5423147038 | 0.000018 |
| 113 | -1.0733583661 | -0.5423146812 | 0.000017 |
| 114 | -1.0733583683 | -0.5423146605 | 0.000017 |
| 115 | -1.0733583702 | -0.5423146415 | 0.000016 |
| 116 | -1.0733583720 | -0.5423146242 | 0.000015 |
| 117 | -1.0733583736 | -0.5423146084 | 0.000015 |
| 118 | -1.0733583751 | -0.5423145938 | 0.000014 |
| 119 | -1.0733583765 | -0.5423145806 | 0.000013 |
| 120 | -1.0733583777 | -0.5423145684 | 0.000013 |
| 121 | -1.0733583789 | -0.5423145573 | 0.000012 |
| 122 | -1.0733583799 | -0.5423145471 | 0.000012 |
| 123 | -1.0733583809 | -0.5423145378 | 0.000011 |
| 124 | -1.0733583818 | -0.5423145293 | 0.000011 |
| 125 | -1.0733583826 | -0.5423145215 | 0.000010 |
| 126 | -1.0733583833 | -0.5423145143 | 0.000010 |
| 127 | -1.0733583840 | -0.5423145078 | 0.000009 |
| 128 | -1.0733583846 | -0.5423145018 | 0.000009 |
| 129 | -1.0733583852 | -0.5423144963 | 0.000009 |
| 130 | -1.0733583857 | -0.5423144913 | 0.000008 |
| 131 | -1.0733583861 | -0.5423144868 | 0.000008 |
| 132 | -1.0733583866 | -0.5423144826 | 0.000007 |
| 133 | -1.0733583870 | -0.5423144787 | 0.000007 |
| 134 | -1.0733583873 | -0.5423144752 | 0.000007 |
| 135 | -1.0733583877 | -0.5423144720 | 0.000007 |
| 136 | -1.0733583880 | -0.5423144691 | 0.000006 |
| 137 | -1.0733583882 | -0.5423144664 | 0.000006 |
| 138 | -1.0733583885 | -0.5423144639 | 0.000006 |
| 139 | -1.0733583887 | -0.5423144617 | 0.000005 |
| 140 | -1.0733583889 | -0.5423144596 | 0.000005 |
| 141 | -1.0733583891 | -0.5423144577 | 0.000005 |
| 142 | -1.0733583893 | -0.5423144560 | 0.000005 |
| 143 | -1.0733583895 | -0.5423144544 | 0.000005 |
| 144 | -1.0733583896 | -0.5423144530 | 0.000004 |
| 145 | -1.0733583897 | -0.5423144516 | 0.000004 |
| 146 | -1.0733583899 | -0.5423144504 | 0.000004 |
| 147 | -1.0733583900 | -0.5423144493 | 0.000004 |
| 148 | -1.0733583901 | -0.5423144483 | 0.000004 |
| 149 | -1.0733583902 | -0.5423144474 | 0.000004 |
| 150 | -1.0733583903 | -0.5423144465 | 0.000003 |
| 151 | -1.0733583904 | -0.5423144458 | 0.000003 |
| 152 | -1.0733583904 | -0.5423144451 | 0.000003 |
| 153 | -1.0733583905 | -0.5423144444 | 0.000003 |
| 154 | -1.0733583906 | -0.5423144438 | 0.000003 |
| 155 | -1.0733583906 | -0.5423144433 | 0.000003 |
| 156 | -1.0733583907 | -0.5423144428 | 0.000003 |
| 157 | -1.0733583907 | -0.5423144423 | 0.000002 |
| 158 | -1.0733583908 | -0.5423144419 | 0.000002 |
| 159 | -1.0733583908 | -0.5423144415 | 0.000002 |
| 160 | -1.0733583908 | -0.5423144412 | 0.000002 |
| 161 | -1.0733583909 | -0.5423144408 | 0.000002 |
| 162 | -1.0733583909 | -0.5423144405 | 0.000002 |
| 163 | -1.0733583909 | -0.5423144403 | 0.000002 |
| 164 | -1.0733583909 | -0.5423144400 | 0.000002 |
| 165 | -1.0733583910 | -0.5423144398 | 0.000002 |
| 166 | -1.0733583910 | -0.5423144396 | 0.000002 |
| 167 | -1.0733583910 | -0.5423144394 | 0.000002 |
| 168 | -1.0733583910 | -0.5423144392 | 0.000002 |
| 169 | -1.0733583910 | -0.5423144391 | 0.000001 |
| 170 | -1.0733583911 | -0.5423144389 | 0.000001 |
| 171 | -1.0733583911 | -0.5423144388 | 0.000001 |
| 172 | -1.0733583911 | -0.5423144387 | 0.000001 |
| 173 | -1.0733583911 | -0.5423144386 | 0.000001 |
| 174 | -1.0733583911 | -0.5423144385 | 0.000001 |
| 175 | -1.0733583911 | -0.5423144384 | 0.000001 |
| 176 | -1.0733583911 | -0.5423144383 | 0.000001 |
| 177 | -1.0733583911 | -0.5423144382 | 0.000001 |
| 178 | -1.0733583911 | -0.5423144382 | 0.000001 |
| 179 | -1.0733583911 | -0.5423144381 | 0.000001 |
| 180 | -1.0733583912 | -0.5423144380 | 0.000001 |
| 181 | -1.0733583912 | -0.5423144380 | 0.000001 |
| 182 | -1.0733583912 | -0.5423144379 | 0.000001 |
| 183 | -1.0733583912 | -0.5423144379 | 0.000001 |
| 184 | -1.0733583912 | -0.5423144378 | 0.000001 |
| 185 | -1.0733583912 | -0.5423144378 | 0.000001 |
| 186 | -1.0733583912 | -0.5423144378 | 0.000001 |
| 187 | -1.0733583912 | -0.5423144377 | 0.000001 |
| 188 | -1.0733583912 | -0.5423144377 | 0.000001 |
| 189 | -1.0733583912 | -0.5423144377 | 0.000001 |
| 190 | -1.0733583912 | -0.5423144377 | 0.000001 |
| 191 | -1.0733583912 | -0.5423144376 | 0.000001 |
| 192 | -1.0733583912 | -0.5423144376 | 0.000001 |
| 193 | -1.0733583912 | -0.5423144376 | 0.000001 |
| 194 | -1.0733583912 | -0.5423144376 | 0.000000 |
| 195 | -1.0733583912 | -0.5423144376 | 0.000000 |
| 196 | -1.0733583912 | -0.5423144375 | 0.000000 |
| 197 | -1.0733583912 | -0.5423144375 | 0.000000 |
| 198 | -1.0733583912 | -0.5423144375 | 0.000000 |
| 199 | -1.0733583912 | -0.5423144375 | 0.000000 |
| 200 | -1.0733583912 | -0.5423144375 | 0.000000 |
| 201 | -1.0733583912 | -0.5423144375 | 0.000000 |
| 202 | -1.0733583912 | -0.5423144375 | 0.000000 |
| 203 | -1.0733583912 | -0.5423144375 | 0.000000 |
| 204 | -1.0733583912 | -0.5423144375 | 0.000000 |
| 205 | -1.0733583912 | -0.5423144375 | 0.000000 |
| 206 | -1.0733583912 | -0.5423144375 | 0.000000 |
| 207 | -1.0733583912 | -0.5423144375 | 0.000000 |
| 208 | -1.0733583912 | -0.5423144374 | 0.000000 |
| 209 | -1.0733583912 | -0.5423144374 | 0.000000 |
| 210 | -1.0733583912 | -0.5423144374 | 0.000000 |
| 211 | -1.0733583912 | -0.5423144374 | 0.000000 |
| 212 | -1.0733583912 | -0.5423144374 | 0.000000 |
| 213 | -1.0733583912 | -0.5423144374 | 0.000000 |
| 214 | -1.0733583912 | -0.5423144374 | 0.000000 |
| 215 | -1.0733583912 | -0.5423144374 | 0.000000 |
| 216 | -1.0733583912 | -0.5423144374 | 0.000000 |
| 217 | -1.0733583912 | -0.5423144374 | 0.000000 |
| 218 | -1.0733583912 | -0.5423144374 | 0.000000 |
| 219 | -1.0733583912 | -0.5423144374 | 0.000000 |
| 220 | -1.0733583912 | -0.5423144374 | 0.000000 |
| 221 | -1.0733583912 | -0.5423144374 | 0.000000 |
| 222 | -1.0733583912 | -0.5423144374 | 0.000000 |
| 223 | -1.0733583912 | -0.5423144374 | 0.000000 |
| 224 | -1.0733583912 | -0.5423144374 | 0.000000 |
| 225 | -1.0733583912 | -0.5423144374 | 0.000000 |
| 226 | -1.0733583912 | -0.5423144374 | 0.000000 |
| 227 | -1.0733583912 | -0.5423144374 | 0.000000 |
| 228 | -1.0733583912 | -0.5423144374 | 0.000000 |
| 229 | -1.0733583912 | -0.5423144374 | 0.000000 |
| 230 | -1.0733583912 | -0.5423144374 | 0.000000 |
----------------------------------------------------------
-------------------------------------------------
Summary
-------------------------------------------------
One-electron energy: -2.0758269248 au
One-electron a energy: -1.0379134624 au
One-electron b energy: -1.0379134624 au
Kinetic energy: 0.8424259534 au
Kinetic a energy: 0.4212129767 au
Kinetic b energy: 0.4212129767 au
Potential energy: -2.9182528783 au
Potential a energy: -1.4591264391 au
Potential b energy: -1.4591264391 au
-------------------------------------------------
Two-electron energy: 0.5423144374 au
Two-electron aa energy: -0.0000000000 au
Two-electron ab energy: 0.5423144374 au
Two-electron bb energy: -0.0000000000 au
Hartree energy: 1.0846288748 au
Hartree aa energy: 0.2711572187 au
Hartree ab energy: 0.5423144374 au
Hartree bb energy: 0.2711572187 au
Exchange energy: -0.5423144374 au
Exchange a energy: -0.2711572187 au
Exchange b energy: -0.2711572187 au
-------------------------------------------------
Electronic energy: -1.5335124874 au
Nuclear repulsion: 0.4601540962 au
UHF energy: -1.0733583912 au
-------------------------------------------------
UHF HOMO a energy: -13.485936 eV
UHF LUMO a energy: 2.338017 eV
UHF HOMOa-LUMOa gap: 15.823953 eV
-------------------------------------------------
UHF HOMO b energy: -13.485936 eV
UHF LUMO b energy: 2.338017 eV
UHF HOMOb-LUMOb gap : 15.823953 eV
-------------------------------------------------
S (exact) : 1.000000
S : 1.000000
<S**2> (exact) : 0.000000
<S**2> : 0.000000
-------------------------------------------------
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 0.68392426 0.53378548 -0.10414145 0.20866047 0.00000000
2 -0.02693510 0.04734288 -0.19919366 -0.27313801 0.00000000
3 -0.06685654 -0.50590609 1.75069201 1.98231025 0.00000000
4 -0.04635409 1.42617734 -1.13957060 -2.54887983 0.00000000
5 0.00000000 0.00000000 0.00000000 0.00000000 0.13651851
6 0.00000000 0.00000000 0.00000000 0.00000000 -0.45290409
7 0.00616600 0.02624567 0.02853127 -0.13214206 0.00000000
8 0.00000000 0.00000000 0.00000000 0.00000000 -0.49113271
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60 4.49986824 0.00000000 0.00000000 0.61317763 0.05060894
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62 0.00000000 -0.90256578 -0.00000098 0.00000000 0.00000000
63 2.08191611 0.00000000 0.00000000 1.41193420 1.29813908
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68 2.08191611 0.00000000 0.00000000 1.41193420 1.29813908
69 0.00000000 0.16372143 0.00000018 0.00000000 0.00000000
70 2.77067024 0.00000000 0.00000000 1.81438176 2.61754995
61 62 63 64 65
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57 0.00117728 -0.03777591 0.00000000 0.00000000 -0.05532191
58 0.00000000 0.00000000 -0.45749560 -0.42925443 0.00000000
59 0.03777591 0.00117728 0.00000000 0.00000000 -0.07952726
60 0.00000000 0.00000000 -4.46461183 -0.70119688 0.00000000
61 -0.10920434 3.50408261 0.00000000 0.00000000 1.99369560
62 -1.56707338 -0.04883767 0.00000000 0.00000000 1.28171858
63 0.00000000 0.00000000 -4.17425667 -1.49730109 0.00000000
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66 -0.04713176 1.51233529 0.00000000 0.00000000 1.06058945
67 -3.50408261 -0.10920434 0.00000000 0.00000000 2.86600987
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69 -1.51233529 -0.04713176 0.00000000 0.00000000 1.52463587
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66 67 68 69 70
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2 0.00000000 1.63592290 0.60136684 26.75843603 28.19415378
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4 0.00000000 1.52052695 0.35316880 15.50743356 16.44770200
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28 0.00000000 -0.49093899 -0.98701217 0.15674558 0.49992916
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31 -1.52463795 0.00000000 0.00000000 0.00000000 0.00000000
32 1.99369895 0.00000000 0.00000000 0.00000000 0.00000000
33 0.00000000 -0.49093899 -0.98701217 0.15674558 0.49992916
34 1.06059090 0.00000000 0.00000000 0.00000000 0.00000000
35 0.00000000 -1.97323618 0.25485666 0.07746980 1.92682981
36 0.00000000 -5.67129684 0.15669755 -54.67916251 59.21181899
37 0.00000000 1.63592262 -0.60136667 26.75843701 -28.19415284
38 0.00000000 3.58574515 -0.84117695 31.93960101 -36.61076275
39 0.00000000 1.52052638 -0.35316861 15.50743412 -16.44770145
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41 -0.56162529 0.00000000 0.00000000 0.00000000 0.00000000
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43 -5.28898539 0.00000000 0.00000000 0.00000000 0.00000000
44 3.67920119 0.00000000 0.00000000 0.00000000 0.00000000
45 0.00000000 -2.84233870 5.88430681 0.25722878 -2.84155602
46 0.48852951 0.00000000 0.00000000 0.00000000 0.00000000
47 -0.33983802 0.00000000 0.00000000 0.00000000 0.00000000
48 0.00000000 0.44682185 1.44806379 0.04728199 1.21419045
49 0.00000000 0.03865127 -0.19391137 -3.53048378 3.77457648
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
51 -0.07317494 0.00000000 0.00000000 0.00000000 0.00000000
52 0.00000000 0.03865127 -0.19391137 -3.53048378 3.77457648
53 0.05090302 0.00000000 0.00000000 0.00000000 0.00000000
54 0.00000000 0.70445123 -1.14757160 -3.59850769 3.41975136
55 0.00000000 -0.14196093 -0.24979924 -3.26702195 3.69767461
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
57 -0.07952726 0.00000000 0.00000000 0.00000000 0.00000000
58 0.00000000 -0.14196093 -0.24979924 -3.26702195 3.69767461
59 0.05532191 0.00000000 0.00000000 0.00000000 0.00000000
60 0.00000000 -0.87373637 -3.39858526 -3.36213872 3.17820982
61 2.86600987 0.00000000 0.00000000 0.00000000 0.00000000
62 -0.89160778 0.00000000 0.00000000 0.00000000 0.00000000
63 0.00000000 0.49093890 -0.98701226 -0.15674560 0.49992916
64 1.28171858 0.00000000 0.00000000 0.00000000 0.00000000
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
66 1.52463587 0.00000000 0.00000000 0.00000000 0.00000000
67 -1.99369560 0.00000000 0.00000000 0.00000000 0.00000000
68 0.00000000 0.49093890 -0.98701226 -0.15674560 0.49992916
69 -1.06058945 0.00000000 0.00000000 0.00000000 0.00000000
70 0.00000000 1.97323583 0.25485647 -0.07746986 1.92682981
-----------------------------------------
UHF spin-down orbital coefficients
-----------------------------------------
1 2 3 4 5
1 0.68393030 -0.53378191 -0.10414124 -0.20866028 0.00000000
2 -0.02693487 -0.04734280 -0.19919455 0.27313616 0.00000000
3 -0.06685569 0.50590084 1.75070115 -1.98229950 0.00000000
4 -0.04635331 -1.42617337 -1.13958676 2.54887453 0.00000000
5 0.00000000 0.00000000 0.00000000 0.00000000 0.24443590
6 0.00000000 0.00000000 0.00000000 0.00000000 -0.40498307
7 0.00616597 -0.02624546 0.02853074 0.13214262 0.00000000
8 0.00000000 0.00000000 0.00000000 0.00000000 -0.87937132
9 0.00000000 0.00000000 0.00000000 0.00000000 1.45694837
10 -0.00540399 0.11373425 -0.08828411 -0.46474915 0.00000000
11 0.00000000 0.00000000 0.00000000 0.00000000 0.45384773
12 0.00000000 0.00000000 0.00000000 0.00000000 -0.75193800
13 0.02648631 -0.03600940 0.03793153 0.40021391 0.00000000
14 0.00102104 -0.00472711 -0.01668893 0.01298180 0.00000000
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
16 0.00000000 0.00000000 0.00000000 0.00000000 0.00268685
17 0.00102104 -0.00472711 -0.01668893 0.01298180 0.00000000
18 0.00000000 0.00000000 0.00000000 0.00000000 -0.00445159
19 0.00180799 -0.00523531 -0.01632323 0.01525609 0.00000000
20 -0.00027793 -0.05530435 -0.20502882 0.20334771 0.00000000
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22 0.00000000 0.00000000 0.00000000 0.00000000 -0.00553599
23 -0.00027793 -0.05530435 -0.20502882 0.20334771 0.00000000
24 0.00000000 0.00000000 0.00000000 0.00000000 0.00917206
25 0.00462829 -0.07055320 -0.18494132 0.27311544 0.00000000
26 0.00000000 0.00000000 0.00000000 0.00000000 0.35458923
27 0.00000000 0.00000000 0.00000000 0.00000000 -0.26273165
28 0.00255112 -0.01851176 0.01510716 0.08318138 0.00000000
29 0.00000000 0.00000000 0.00000000 0.00000000 0.15857712
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
31 0.00000000 0.00000000 0.00000000 0.00000000 0.16181125
32 0.00000000 0.00000000 0.00000000 0.00000000 -0.58748584
33 0.00255112 -0.01851176 0.01510716 0.08318138 0.00000000
34 0.00000000 0.00000000 0.00000000 0.00000000 -0.26808998
35 0.00635356 -0.05059754 0.04122925 0.22058463 0.00000000
36 0.68392426 0.53378548 -0.10414145 0.20866047 0.00000000
37 -0.02693510 0.04734288 -0.19919366 -0.27313801 0.00000000
38 -0.06685654 -0.50590609 1.75069201 1.98231025 0.00000000
39 -0.04635409 1.42617734 -1.13957060 -2.54887983 0.00000000
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41 0.00000000 0.00000000 0.00000000 0.00000000 -0.40498236
42 -0.00616600 -0.02624567 -0.02853127 0.13214206 0.00000000
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47 0.00000000 0.00000000 0.00000000 0.00000000 -0.75193587
48 -0.02648638 -0.03601017 -0.03793276 0.40021266 0.00000000
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43 0.00000000 0.67893975 2.28635655 0.15261687 0.16447761
44 0.00000000 2.28635655 -0.67893975 0.16447761 -0.15261687
45 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
46 0.00000000 0.08220408 0.27682552 -0.00849379 -0.00915389
47 0.00000000 0.27682552 -0.08220408 -0.00915389 0.00849379
48 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
49 0.01049035 0.00000000 0.00000000 0.00000000 0.00000000
50 0.87931953 0.00000000 0.00000000 0.00000000 0.00000000
51 0.00000000 0.20558320 0.69230958 0.59234477 0.63837931
52 -0.01049035 0.00000000 0.00000000 0.00000000 0.00000000
53 0.00000000 0.69230958 -0.20558320 0.63837931 -0.59234477
54 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
55 -0.00612605 0.00000000 0.00000000 0.00000000 0.00000000
56 -0.51349640 0.00000000 0.00000000 0.00000000 0.00000000
57 0.00000000 -0.37124768 -1.25019131 -0.28389251 -0.30595543
58 0.00612605 0.00000000 0.00000000 0.00000000 0.00000000
59 0.00000000 -1.25019131 0.37124768 -0.30595543 0.28389251
60 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
61 0.00000000 -0.40533384 -1.36497781 -0.21871108 -0.23570839
62 0.00000000 -0.61043663 0.18127081 -0.10541200 0.09781057
63 0.00129022 0.00000000 0.00000000 0.00000000 0.00000000
64 0.00000000 -0.18127081 -0.61043663 -0.09781057 -0.10541200
65 0.10814829 0.00000000 0.00000000 0.00000000 0.00000000
66 0.00000000 0.12929916 0.43542007 0.10506682 0.11323217
67 0.00000000 -1.36497781 0.40533384 -0.23570839 0.21871108
68 -0.00129022 0.00000000 0.00000000 0.00000000 0.00000000
69 0.00000000 0.43542007 -0.12929916 0.11323217 -0.10506682
70 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
56 57 58 59 60
1 0.45104979 0.00000000 0.00000000 3.92645312 7.99123781
2 -2.19726403 0.00000000 0.00000000 -0.25797740 -1.87007964
3 -3.13300052 0.00000000 0.00000000 -3.01371783 -6.40050149
4 -0.28909586 0.00000000 0.00000000 -1.01290037 -1.84096550
5 0.00000000 0.03075492 -0.81594431 0.00000000 0.00000000
6 0.00000000 0.81594431 0.03075492 0.00000000 0.00000000
7 3.35970376 0.00000000 0.00000000 1.14708359 1.06561249
8 0.00000000 -0.12953274 3.43657256 0.00000000 0.00000000
9 0.00000000 -3.43657256 -0.12953274 0.00000000 0.00000000
10 -11.90090293 0.00000000 0.00000000 -4.23974141 -5.51202016
11 0.00000000 0.00977948 -0.25945493 0.00000000 0.00000000
12 0.00000000 0.25945493 0.00977948 0.00000000 0.00000000
13 -2.36850077 0.00000000 0.00000000 -0.03665378 -0.22100625
14 -0.24341932 0.00000000 0.00000000 -0.48456800 -0.49355910
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
16 0.00000000 -0.02079656 0.55174387 0.00000000 0.00000000
17 -0.24341932 0.00000000 0.00000000 -0.48456800 -0.49355910
18 0.00000000 -0.55174387 -0.02079656 0.00000000 0.00000000
19 0.76006905 0.00000000 0.00000000 0.72800540 -0.01877740
20 0.29687077 0.00000000 0.00000000 0.71705244 0.70845087
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
22 0.00000000 -0.01053478 0.27949343 0.00000000 0.00000000
23 0.29687077 0.00000000 0.00000000 0.71705244 0.70845087
24 0.00000000 -0.27949343 -0.01053478 0.00000000 0.00000000
25 -4.49986824 0.00000000 0.00000000 -0.61317763 -0.05060894
26 0.00000000 0.07601681 -2.01676631 0.00000000 0.00000000
27 0.00000000 0.90192531 0.03399575 0.00000000 0.00000000
28 2.08191611 0.00000000 0.00000000 1.41193420 1.29813908
29 0.00000000 0.03399575 -0.90192531 0.00000000 0.00000000
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
31 0.00000000 -0.00616668 0.16360525 0.00000000 0.00000000
32 0.00000000 2.01676631 0.07601681 0.00000000 0.00000000
33 2.08191611 0.00000000 0.00000000 1.41193420 1.29813908
34 0.00000000 -0.16360525 -0.00616668 0.00000000 0.00000000
35 2.77067024 0.00000000 0.00000000 1.81438176 2.61754995
36 -0.45104853 0.00000000 0.00000000 3.92644872 -7.99123048
37 2.19726401 0.00000000 0.00000000 -0.25797712 1.87007728
38 3.13299956 0.00000000 0.00000000 -3.01371514 6.40049704
39 0.28909553 0.00000000 0.00000000 -1.01289945 1.84096348
40 0.00000000 -0.03075491 0.81594418 0.00000000 0.00000000
41 0.00000000 -0.81594418 -0.03075491 0.00000000 0.00000000
42 3.35970343 0.00000000 0.00000000 -1.14708416 1.06561420
43 0.00000000 0.12953271 -3.43657178 0.00000000 0.00000000
44 0.00000000 3.43657178 0.12953271 0.00000000 0.00000000
45 -11.90090216 0.00000000 0.00000000 4.23974255 -5.51202691
46 0.00000000 -0.00977948 0.25945487 0.00000000 0.00000000
47 0.00000000 -0.25945487 -0.00977948 0.00000000 0.00000000
48 -2.36850067 0.00000000 0.00000000 0.03665447 -0.22100608
49 0.24341914 0.00000000 0.00000000 -0.48456781 0.49355899
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
51 0.00000000 -0.02079658 0.55174426 0.00000000 0.00000000
52 0.24341914 0.00000000 0.00000000 -0.48456781 0.49355899
53 0.00000000 -0.55174426 -0.02079658 0.00000000 0.00000000
54 -0.76006877 0.00000000 0.00000000 0.72800565 0.01877641
55 -0.29687051 0.00000000 0.00000000 0.71705210 -0.70845074
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
57 0.00000000 -0.01053478 0.27949325 0.00000000 0.00000000
58 -0.29687051 0.00000000 0.00000000 0.71705210 -0.70845074
59 0.00000000 -0.27949325 -0.01053478 0.00000000 0.00000000
60 4.49986795 0.00000000 0.00000000 -0.61317925 0.05061030
61 0.00000000 -0.07601679 2.01676581 0.00000000 0.00000000
62 0.00000000 -0.90192509 -0.03399574 0.00000000 0.00000000
63 2.08191576 0.00000000 0.00000000 -1.41193423 1.29814120
64 0.00000000 -0.03399574 0.90192509 0.00000000 0.00000000
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
66 0.00000000 0.00616668 -0.16360539 0.00000000 0.00000000
67 0.00000000 -2.01676581 -0.07601679 0.00000000 0.00000000
68 2.08191576 0.00000000 0.00000000 -1.41193423 1.29814120
69 0.00000000 0.16360539 0.00616668 0.00000000 0.00000000
70 2.77067006 0.00000000 0.00000000 -1.81438123 2.61755297
61 62 63 64 65
1 0.00000000 0.00000000 3.63753316 -7.58431189 0.00000000
2 0.00000000 0.00000000 1.72912952 1.92520455 0.00000000
3 0.00000000 0.00000000 -2.21419981 4.79203508 0.00000000
4 0.00000000 0.00000000 -0.99211058 2.08117404 0.00000000
5 -0.03684925 0.90110999 0.00000000 0.00000000 -0.69581265
6 -0.90110999 -0.03684925 0.00000000 0.00000000 -0.69504869
7 0.00000000 0.00000000 -4.99222951 1.10369691 0.00000000
8 0.25103486 -6.13879583 0.00000000 0.00000000 4.55826107
9 6.13879583 0.25103486 0.00000000 0.00000000 4.55325640
10 -0.00000000 0.00000000 20.79200273 -5.35339858 0.00000000
11 -0.01702863 0.41641735 0.00000000 0.00000000 -0.42103445
12 -0.41641735 -0.01702863 0.00000000 0.00000000 -0.42057218
13 0.00000000 0.00000000 0.19686758 0.34060350 0.00000000
14 0.00000000 0.00000000 -0.32986209 0.35738891 0.00000000
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
16 0.00203858 -0.04985141 0.00000000 0.00000000 -0.06306512
17 0.00000000 0.00000000 -0.32986209 0.35738891 0.00000000
18 0.04985141 0.00203858 0.00000000 0.00000000 -0.06299588
19 0.00000000 0.00000000 -0.13126803 0.37625829 0.00000000
20 0.00000000 0.00000000 0.45749560 -0.42925443 0.00000000
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
22 -0.00154424 0.03776269 0.00000000 0.00000000 -0.06853980
23 0.00000000 0.00000000 0.45749560 -0.42925443 0.00000000
24 -0.03776269 -0.00154424 0.00000000 0.00000000 -0.06846455
25 0.00000000 0.00000000 4.46461183 -0.70119688 0.00000000
26 -0.14324292 3.50285626 0.00000000 0.00000000 -2.47004297
27 -1.56652494 -0.06406018 0.00000000 0.00000000 -1.10342398
28 0.00000000 0.00000000 -4.17425667 1.49730109 0.00000000
29 -0.06406018 1.56652494 0.00000000 0.00000000 -1.10463680
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
31 -0.06182255 1.51180600 0.00000000 0.00000000 -1.31399273
32 -3.50285626 -0.14324292 0.00000000 0.00000000 -2.46733103
33 0.00000000 0.00000000 -4.17425667 1.49730109 0.00000000
34 -1.51180600 -0.06182255 0.00000000 0.00000000 -1.31255005
35 0.00000000 0.00000000 -7.23943285 2.67164924 0.00000000
36 0.00000000 0.00000000 -3.63748814 -7.58434146 0.00000000
37 0.00000000 0.00000000 -1.72914099 1.92519627 0.00000000
38 0.00000000 0.00000000 2.21417134 4.79205460 0.00000000
39 0.00000000 0.00000000 0.99209824 2.08118175 0.00000000
40 -0.03684918 0.90110826 0.00000000 0.00000000 0.69581367
41 -0.90110826 -0.03684918 0.00000000 0.00000000 0.69504971
42 0.00000000 0.00000000 -4.99222288 -1.10372515 0.00000000
43 0.25103441 -6.13878477 0.00000000 0.00000000 -4.55826832
44 6.13878477 0.25103441 0.00000000 0.00000000 -4.55326364
45 -0.00000000 0.00000000 20.79197078 5.35351532 0.00000000
46 -0.01702859 0.41641632 0.00000000 0.00000000 0.42103493
47 -0.41641632 -0.01702859 0.00000000 0.00000000 0.42057267
48 0.00000000 0.00000000 0.19686960 -0.34060250 0.00000000
49 0.00000000 0.00000000 0.32985999 0.35739137 0.00000000
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
51 -0.00203859 0.04985162 0.00000000 0.00000000 -0.06306508
52 0.00000000 0.00000000 0.32985999 0.35739137 0.00000000
53 -0.04985162 -0.00203859 0.00000000 0.00000000 -0.06299583
54 0.00000000 0.00000000 0.13126576 0.37625893 0.00000000
55 0.00000000 0.00000000 -0.45749304 -0.42925784 0.00000000
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
57 0.00154423 -0.03776250 0.00000000 0.00000000 -0.06853984
58 0.00000000 0.00000000 -0.45749304 -0.42925784 0.00000000
59 0.03776250 0.00154423 0.00000000 0.00000000 -0.06846459
60 0.00000000 0.00000000 -4.46460762 -0.70122320 0.00000000
61 -0.14324267 3.50285030 0.00000000 0.00000000 2.47004712
62 -1.56652228 -0.06406007 0.00000000 0.00000000 1.10342583
63 0.00000000 0.00000000 -4.17424774 -1.49732435 0.00000000
64 -0.06406007 1.56652228 0.00000000 0.00000000 1.10463865
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
66 -0.06182241 1.51180272 0.00000000 0.00000000 1.31399452
67 -3.50285030 -0.14324267 0.00000000 0.00000000 2.46733517
68 0.00000000 0.00000000 -4.17424774 -1.49732435 0.00000000
69 -1.51180272 -0.06182241 0.00000000 0.00000000 1.31255184
70 0.00000000 0.00000000 -7.23941692 -2.67168899 0.00000000
66 67 68 69 70
1 0.00000000 5.67129684 -0.15669755 -54.67916252 -59.21181899
2 0.00000000 -1.63592262 0.60136667 26.75843701 28.19415284
3 0.00000000 -3.58574515 0.84117695 31.93960101 36.61076275
4 0.00000000 -1.52052638 0.35316861 15.50743413 16.44770145
5 0.69504869 0.00000000 0.00000000 0.00000000 0.00000000
6 -0.69581265 0.00000000 0.00000000 0.00000000 0.00000000
7 0.00000000 0.04875640 -1.78010844 0.08638620 0.73515137
8 -4.55325640 0.00000000 0.00000000 0.00000000 0.00000000
9 4.55826107 0.00000000 0.00000000 0.00000000 0.00000000
10 0.00000000 -2.84233870 5.88430681 -0.25722878 -2.84155602
11 0.42057218 0.00000000 0.00000000 0.00000000 0.00000000
12 -0.42103445 0.00000000 0.00000000 0.00000000 0.00000000
13 0.00000000 0.44682185 1.44806379 -0.04728199 1.21419045
14 0.00000000 -0.03865127 0.19391137 -3.53048378 -3.77457648
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
16 0.06299588 0.00000000 0.00000000 0.00000000 0.00000000
17 0.00000000 -0.03865127 0.19391137 -3.53048378 -3.77457648
18 -0.06306512 0.00000000 0.00000000 0.00000000 0.00000000
19 0.00000000 -0.70445123 1.14757160 -3.59850769 -3.41975136
20 0.00000000 0.14196093 0.24979924 -3.26702195 -3.69767461
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
22 0.06846455 0.00000000 0.00000000 0.00000000 0.00000000
23 0.00000000 0.14196093 0.24979924 -3.26702195 -3.69767461
24 -0.06853980 0.00000000 0.00000000 0.00000000 0.00000000
25 0.00000000 0.87373637 3.39858526 -3.36213872 -3.17820982
26 2.46733103 0.00000000 0.00000000 0.00000000 0.00000000
27 -1.10463680 0.00000000 0.00000000 0.00000000 0.00000000
28 0.00000000 0.49093890 -0.98701226 0.15674560 0.49992916
29 1.10342398 0.00000000 0.00000000 0.00000000 0.00000000
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
31 1.31255005 0.00000000 0.00000000 0.00000000 0.00000000
32 -2.47004297 0.00000000 0.00000000 0.00000000 0.00000000
33 0.00000000 0.49093890 -0.98701226 0.15674560 0.49992916
34 -1.31399273 0.00000000 0.00000000 0.00000000 0.00000000
35 0.00000000 1.97323583 0.25485647 0.07746986 1.92682981
36 0.00000000 5.67129933 0.15669825 -54.67916048 59.21182092
37 0.00000000 -1.63592290 -0.60136684 26.75843603 -28.19415378
38 0.00000000 -3.58574676 -0.84117736 31.93959975 -36.61076387
39 0.00000000 -1.52052695 -0.35316880 15.50743356 -16.44770200
40 -0.69504971 0.00000000 0.00000000 0.00000000 0.00000000
41 0.69581367 0.00000000 0.00000000 0.00000000 0.00000000
42 0.00000000 -0.04875625 -1.78010841 -0.08638618 0.73515137
43 4.55326364 0.00000000 0.00000000 0.00000000 0.00000000
44 -4.55826832 0.00000000 0.00000000 0.00000000 0.00000000
45 0.00000000 2.84233870 5.88430648 0.25722868 -2.84155602
46 -0.42057267 0.00000000 0.00000000 0.00000000 0.00000000
47 0.42103493 0.00000000 0.00000000 0.00000000 0.00000000
48 0.00000000 -0.44682203 1.44806381 0.04728203 1.21419044
49 0.00000000 -0.03865141 -0.19391139 -3.53048364 3.77457661
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
51 0.06299583 0.00000000 0.00000000 0.00000000 0.00000000
52 0.00000000 -0.03865141 -0.19391139 -3.53048364 3.77457661
53 -0.06306508 0.00000000 0.00000000 0.00000000 0.00000000
54 0.00000000 -0.70445135 -1.14757165 -3.59850757 3.41975148
55 0.00000000 0.14196109 -0.24979922 -3.26702182 3.69767472
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
57 0.06846459 0.00000000 0.00000000 0.00000000 0.00000000
58 0.00000000 0.14196109 -0.24979922 -3.26702182 3.69767472
59 -0.06853984 0.00000000 0.00000000 0.00000000 0.00000000
60 0.00000000 0.87373688 -3.39858520 -3.36213861 3.17820994
61 -2.46733517 0.00000000 0.00000000 0.00000000 0.00000000
62 1.10463865 0.00000000 0.00000000 0.00000000 0.00000000
63 0.00000000 -0.49093899 -0.98701217 -0.15674558 0.49992916
64 -1.10342583 0.00000000 0.00000000 0.00000000 0.00000000
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
66 -1.31255184 0.00000000 0.00000000 0.00000000 0.00000000
67 2.47004712 0.00000000 0.00000000 0.00000000 0.00000000
68 0.00000000 -0.49093899 -0.98701217 -0.15674558 0.49992916
69 1.31399452 0.00000000 0.00000000 0.00000000 0.00000000
70 0.00000000 -1.97323618 0.25485666 -0.07746980 1.92682981
---------------------------------------
UHF spin-up orbital energies
---------------------------------------
1
1 -0.49559903
2 0.08592054
3 0.23200465
4 0.37662804
5 0.43858252
6 0.43858252
7 0.66694164
8 0.70133127
9 0.70133127
10 1.00685573
11 1.12985309
12 1.25065988
13 1.71920542
14 1.71920542
15 1.82769988
16 1.92300683
17 1.92300683
18 2.05123133
19 2.05123133
20 2.17223653
21 2.17223653
22 2.36149613
23 2.36149613
24 2.42454532
25 2.90830710
26 3.03451634
27 3.03451634
28 3.16749487
29 3.16919314
30 4.31180145
31 4.36252379
32 4.41531983
33 4.41531983
34 4.59734060
35 4.59734060
36 5.39557759
37 5.62549735
38 5.62549735
39 5.91735145
40 5.91735145
41 6.02043840
42 6.02043840
43 6.25408480
44 6.25408480
45 7.04498112
46 7.04498112
47 7.05397205
48 8.10466200
49 8.10466200
50 8.27232070
51 8.27232070
52 8.38366156
53 8.38366156
54 8.40700420
55 8.40700420
56 8.63698060
57 8.76306831
58 8.76306831
59 9.03278464
60 9.57339978
61 9.69265875
62 9.69265875
63 9.71832128
64 9.76693597
65 9.89146536
66 9.89146536
67 10.45734884
68 12.00003706
69 22.62600223
70 25.41113445
---------------------------------------
UHF spin-down orbital energies
---------------------------------------
1
1 -0.49559903
2 0.08592054
3 0.23200465
4 0.37662804
5 0.43858252
6 0.43858252
7 0.66694164
8 0.70133127
9 0.70133127
10 1.00685573
11 1.12985309
12 1.25065988
13 1.71920542
14 1.71920542
15 1.82769988
16 1.92300683
17 1.92300683
18 2.05123133
19 2.05123133
20 2.17223653
21 2.17223653
22 2.36149613
23 2.36149613
24 2.42454532
25 2.90830710
26 3.03451634
27 3.03451634
28 3.16749487
29 3.16919314
30 4.31180145
31 4.36252379
32 4.41531983
33 4.41531983
34 4.59734060
35 4.59734060
36 5.39557759
37 5.62549735
38 5.62549735
39 5.91735145
40 5.91735145
41 6.02043840
42 6.02043840
43 6.25408480
44 6.25408480
45 7.04498112
46 7.04498112
47 7.05397205
48 8.10466200
49 8.10466200
50 8.27232070
51 8.27232070
52 8.38366156
53 8.38366156
54 8.40700420
55 8.40700420
56 8.63698060
57 8.76306831
58 8.76306831
59 9.03278464
60 9.57339978
61 9.69265875
62 9.69265875
63 9.71832128
64 9.76693597
65 9.89146536
66 9.89146536
67 10.45734884
68 12.00003706
69 22.62600223
70 25.41113445
Total CPU time for UHF = 19.502 seconds
AO to MO transformation... Please be patient
Total CPU time for AO to MO transformation = 15.776 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 | 0.581520 | 15.823953 |
| 2 | 0.662476 | 18.026903 |
| 3 | 0.727604 | 19.799104 |
| 4 | 0.788894 | 21.466910 |
| 5 | 0.872227 | 23.734507 |
| 6 | 0.934182 | 25.420375 |
| 7 | 0.934182 | 25.420375 |
| 8 | 1.016406 | 27.657815 |
| 9 | 1.037638 | 28.235565 |
| 10 | 1.037638 | 28.235565 |
| 11 | 1.162541 | 31.634343 |
| 12 | 1.196930 | 32.570132 |
| 13 | 1.196930 | 32.570132 |
| 14 | 1.223064 | 33.281271 |
| 15 | 1.237932 | 33.685834 |
| 16 | 1.237932 | 33.685834 |
| 17 | 1.502455 | 40.883876 |
| 18 | 1.541635 | 41.950031 |
| 19 | 1.625452 | 44.230805 |
| 20 | 1.719312 | 46.784872 |
-------------------------------------------------------------
*** 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| -13.485936 -13.485936| -0.678384 -0.678384| 0.951323 0.951323| -14.131298 -14.131298|
| 2| 2.338017 2.338017| -0.421302 -0.421302| 0.979192 0.979192| 1.925482 1.925482|
| 3| 6.313168 6.313168| -0.342686 -0.342686| 0.989257 0.989257| 5.974164 5.974164|
| 4| 10.248571 10.248571| -0.817271 -0.817271| 0.965143 0.965143| 9.459788 9.459788|
| 5| 11.934438 11.934438| -0.675327 -0.675327| 0.979451 0.979451| 11.272989 11.272989|
| 6| 11.934438 11.934438| -0.675327 -0.675327| 0.979451 0.979451| 11.272989 11.272989|
| 7| 18.148407 18.148407| -1.605053 -1.605053| 0.736412 0.736412| 16.966427 16.966427|
| 8| 19.084196 19.084196| -0.923985 -0.923985| 0.953334 0.953334| 18.203330 18.203330|
| 9| 19.084196 19.084196| -0.923985 -0.923985| 0.953334 0.953334| 18.203330 18.203330|
| 10| 27.397940 27.397940| -1.082704 -1.082704| 0.894402 0.894402| 26.429567 26.429567|
| 11| 30.744869 30.744869| -1.023618 -1.023618| 0.581953 0.581953| 30.149172 30.149172|
| 12| 34.032189 34.032189| 5.173495 5.173495| 0.035571 0.035571| 34.216214 34.216214|
| 13| 46.781962 46.781962| -0.270681 -0.270681| 0.259573 0.259573| 46.711701 46.711701|
| 14| 46.781962 46.781962| -0.270681 -0.270681| 0.259573 0.259573| 46.711701 46.711701|
| 15| 49.734247 49.734247| -1.667750 -1.667750| 0.731689 0.731689| 48.513973 48.513973|
| 16| 52.327681 52.327681| -2.636723 -2.636723| 0.207742 0.207742| 51.779923 51.779923|
| 17| 52.327681 52.327681| -2.636723 -2.636723| 0.207742 0.207742| 51.779923 51.779923|
| 18| 55.816847 55.816847| -0.986992 -0.986992| 0.224325 0.224325| 55.595440 55.595440|
| 19| 55.816847 55.816847| -0.986992 -0.986992| 0.224325 0.224325| 55.595440 55.595440|
| 20| 59.109567 59.109567| -0.090812 -0.090812| 0.182618 0.182618| 59.092983 59.092983|
| 21| 59.109567 59.109567| -0.090812 -0.090812| 0.182618 0.182618| 59.092983 59.092983|
| 22| 64.259583 64.259583| -1.880504 -1.880504| 0.850316 0.850316| 62.660561 62.660561|
| 23| 64.259583 64.259583| -1.880504 -1.880504| 0.850316 0.850316| 62.660561 62.660561|
| 24| 65.975239 65.975239| -4.236561 -4.236561| 0.389197 0.389197| 64.326383 64.326383|
| 25| 79.139067 79.139067| -0.618183 -0.618183| 0.581597 0.581597| 78.779534 78.779534|
| 26| 82.573396 82.573396| -2.942656 -2.942656| 0.489394 0.489394| 81.133276 81.133276|
| 27| 82.573396 82.573396| -2.942656 -2.942656| 0.489394 0.489394| 81.133276 81.133276|
| 28| 86.191926 86.191926| 0.749955 0.749955| 0.273296 0.273296| 86.396885 86.396885|
| 29| 86.238138 86.238138| 0.933150 0.933150| 0.430029 0.430029| 86.639419 86.639419|
| 30| 117.330094 117.330094| 0.665104 0.665104| 0.552251 0.552251| 117.697398 117.697398|
| 31| 118.710319 118.710319| -1.828885 -1.828885| 0.433190 0.433190| 117.918065 117.918065|
| 32| 120.146972 120.146972| -0.489022 -0.489022| 0.232052 0.232052| 120.033494 120.033494|
| 33| 120.146972 120.146972| -0.489022 -0.489022| 0.232052 0.232052| 120.033494 120.033494|
| 34| 125.100010 125.100010| -1.774682 -1.774682| 0.767930 0.767930| 123.737178 123.737178|
| 35| 125.100010 125.100010| -1.774682 -1.774682| 0.767930 0.767930| 123.737178 123.737178|
| 36| 146.821145 146.821145| 15.631351 15.631351| 0.029332 0.029332| 147.279637 147.279637|
| 37| 153.077580 153.077580| -2.725945 -2.725945| 0.125142 0.125142| 152.736451 152.736451|
| 38| 153.077580 153.077580| -2.725945 -2.725945| 0.125142 0.125142| 152.736451 152.736451|
| 39| 161.019334 161.019334| -2.355820 -2.355820| 0.225704 0.225704| 160.487617 160.487617|
| 40| 161.019334 161.019334| -2.355820 -2.355820| 0.225704 0.225704| 160.487617 160.487617|
| 41| 163.824473 163.824473| -0.643130 -0.643130| 0.446151 0.446151| 163.537540 163.537540|
| 42| 163.824473 163.824473| -0.643130 -0.643130| 0.446151 0.446151| 163.537540 163.537540|
| 43| 170.182316 170.182316| -2.152321 -2.152321| 0.871051 0.871051| 168.307535 168.307535|
| 44| 170.182316 170.182316| -2.152321 -2.152321| 0.871051 0.871051| 168.307535 168.307535|
| 45| 191.703701 191.703701| -0.176840 -0.176840| 0.706638 0.706638| 191.578739 191.578739|
| 46| 191.703701 191.703701| -0.176840 -0.176840| 0.706638 0.706638| 191.578739 191.578739|
| 47| 191.948357 191.948357| -4.294387 -4.294387| 0.056131 0.056131| 191.707307 191.707307|
| 48| 220.539086 220.539086| -2.949946 -2.949946| 0.518872 0.518872| 219.008443 219.008443|
| 49| 220.539086 220.539086| -2.949946 -2.949946| 0.518872 0.518872| 219.008443 219.008443|
| 50| 225.101312 225.101312| -1.478974 -1.478974| 0.082811 0.082811| 224.978837 224.978837|
| 51| 225.101312 225.101312| -1.478974 -1.478974| 0.082811 0.082811| 224.978837 224.978837|
| 52| 228.131051 228.131051| -1.818868 -1.818868| 0.836750 0.836750| 226.609112 226.609112|
| 53| 228.131051 228.131051| -1.818868 -1.818868| 0.836750 0.836750| 226.609112 226.609112|
| 54| 228.766237 228.766237| -2.865738 -2.865738| 0.370736 0.370736| 227.703804 227.703804|
| 55| 228.766237 228.766237| -2.865738 -2.865738| 0.370736 0.370736| 227.703804 227.703804|
| 56| 235.024213 235.024213| 4.086317 4.086317| 0.038358 0.038358| 235.180956 235.180956|
| 57| 238.455234 238.455234| -1.928781 -1.928781| 0.682075 0.682075| 237.139662 237.139662|
| 58| 238.455234 238.455234| -1.928781 -1.928781| 0.682075 0.682075| 237.139662 237.139662|
| 59| 245.794590 245.794590| -2.702015 -2.702015| 0.841581 0.841581| 243.520626 243.520626|
| 60| 260.505477 260.505477| -3.570788 -3.570788| 0.180235 0.180235| 259.861895 259.861895|
| 61| 263.750679 263.750679| -2.907011 -2.907011| 0.533276 0.533276| 262.200438 262.200438|
| 62| 263.750679 263.750679| -2.907011 -2.907011| 0.533276 0.533276| 262.200438 262.200438|
| 63| 264.448992 264.448992| -1.535715 -1.535715| 0.479200 0.479200| 263.713077 263.713077|
| 64| 265.771865 265.771865| -2.963900 -2.963900| 0.670733 0.670733| 263.783880 263.783880|
| 65| 269.160482 269.160482| -2.853708 -2.853708| 0.803834 0.803834| 266.866575 266.866575|
| 66| 269.160482 269.160482| -2.853708 -2.853708| 0.803834 0.803834| 266.866575 266.866575|
| 67| 284.558956 284.558956| -25.733725 -25.733725| 0.018969 0.018969| 284.070801 284.070801|
| 68| 326.537641 326.537641| 3.496809 3.496809| 0.049925 0.049925| 326.712218 326.712218|
| 69| 615.684881 615.684881| -0.998068 -0.998068| 0.967418 0.967418| 614.719332 614.719332|
| 70| 691.472189 691.472189| -0.522886 -0.522886| 0.890775 0.890775| 691.006414 691.006414|
--------------------------------------------------------------------------------------------------------------------------------
UG0W0 HOMO energy: -14.131298 eV
UG0W0 LUMO energy: 1.925482 eV
UG0W0 HOMO-LUMO gap : 16.056780 eV
--------------------------------------------------------------------------------------------------------------------------------
RPA@UG0W0 total energy : -1.131958 au
RPA@UG0W0 correlation energy: -0.058599 au
GM@UG0W0 total energy : -1.181136 au
GM@UG0W0 correlation energy: -0.107778 au
--------------------------------------------------------------------------------------------------------------------------------
-------------------------------------------------------------
BSE@UGW calculation: spin-conserved manifold
-------------------------------------------------------------
| State | Excitation energy (au) | Excitation energy (eV) |
-------------------------------------------------------------
| 1 | 0.211096 | 5.744214 |
| 2 | 0.395605 | 10.764958 |
| 3 | 0.450794 | 12.266741 |
| 4 | 0.533164 | 14.508141 |
| 5 | 0.544935 | 14.828426 |
| 6 | 0.544935 | 14.828426 |
| 7 | 0.558241 | 15.190503 |
| 8 | 0.664883 | 18.092377 |
| 9 | 0.664883 | 18.092377 |
| 10 | 0.669891 | 18.228654 |
| 11 | 0.785940 | 21.386529 |
| 12 | 0.838631 | 22.820317 |
| 13 | 0.838631 | 22.820317 |
| 14 | 0.852962 | 23.210270 |
| 15 | 0.884385 | 24.065351 |
| 16 | 0.884385 | 24.065351 |
| 17 | 1.156732 | 31.476278 |
| 18 | 1.197025 | 32.572715 |
| 19 | 1.238224 | 33.693796 |
| 20 | 1.332724 | 36.265269 |
-------------------------------------------------------------
---------------------------------------------------------------
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 -1.695136 2.873486 0.757843
3 0.000000 0.000000 -0.000002 0.000000 0.000000
4 -0.000000 -0.000000 0.000000 0.000000 0.000000
5 0.000000 -0.000000 0.000000 0.000000 0.000000
6 -0.000000 -0.000000 -0.000000 0.000000 0.000000
7 -0.000000 -0.000000 0.000000 0.000000 0.000000
8 0.598839 -1.206849 0.000000 1.815092 0.804549
9 1.206849 0.598839 0.000000 1.815092 0.804549
10 -0.000000 0.000000 0.701069 0.491498 0.219500
11 0.000000 -0.000000 0.000005 0.000000 0.000000
12 -0.000002 0.000002 0.000000 0.000000 0.000000
13 -0.000002 -0.000002 -0.000000 0.000000 0.000000
14 0.000000 0.000000 -0.000000 0.000000 0.000000
15 0.000000 -0.000000 0.000000 0.000000 0.000000
16 -0.000000 -0.000000 -0.000000 0.000000 0.000000
17 0.000000 0.000000 0.000000 0.000000 0.000000
18 0.000000 0.000000 -0.022092 0.000488 0.000389
19 -0.000000 -0.000000 -0.000001 0.000000 0.000000
20 -0.000000 0.000000 0.000000 0.000000 0.000000
---------------------------------------------------------------
-------------------------------------------------------------
Excitation n. 1: 5.744214 eV f = 0.0000 <S**2> = 2.0000
-------------------------------------------------------------
1A -> 2A = -0.659339
1A -> 4A = -0.251516
1B -> 2B = -0.659339
1B -> 4B = -0.251516
-------------------------------------------------------------
Excitation n. 2: 10.764958 eV f = 0.7578 <S**2> = 0.0000
-------------------------------------------------------------
1A -> 2A = 0.704643
1B -> 2B = -0.704643
-------------------------------------------------------------
Excitation n. 3: 12.266741 eV f = 0.0000 <S**2> = 2.0000
-------------------------------------------------------------
1A -> 3A = -0.701937
1B -> 3B = 0.701937
-------------------------------------------------------------
Excitation n. 4: 14.508141 eV f = 0.0000 <S**2> = 0.0000
-------------------------------------------------------------
1A -> 3A = -0.706932
1B -> 3B = -0.706932
-------------------------------------------------------------
Excitation n. 5: 14.828426 eV f = 0.0000 <S**2> = 2.0000
-------------------------------------------------------------
1A -> 5A = -0.704242
1B -> 5B = 0.694101
1B -> 6B = -0.128262
-------------------------------------------------------------
Excitation n. 6: 14.828426 eV f = 0.0000 <S**2> = 2.0000
-------------------------------------------------------------
1A -> 6A = -0.704242
1B -> 5B = -0.128262
1B -> 6B = -0.694101
-------------------------------------------------------------
Excitation n. 7: 15.190503 eV f = 0.0000 <S**2> = 2.0000
-------------------------------------------------------------
1A -> 2A = 0.255169
1A -> 4A = -0.654385
1B -> 2B = 0.255169
1B -> 4B = -0.654385
-------------------------------------------------------------
Excitation n. 8: 18.092377 eV f = 0.8045 <S**2> = 0.0000
-------------------------------------------------------------
1A -> 5A = 0.697154
1A -> 6A = -0.118119
1B -> 5B = 0.704689
-------------------------------------------------------------
Excitation n. 9: 18.092377 eV f = 0.8045 <S**2> = 0.0000
-------------------------------------------------------------
1A -> 5A = -0.118119
1A -> 6A = -0.697154
1B -> 6B = 0.704689
-------------------------------------------------------------
Excitation n. 10: 18.228654 eV f = 0.2195 <S**2> = 0.0000
-------------------------------------------------------------
1A -> 4A = -0.705277
1B -> 4B = 0.705277
-------------------------------------------------------------
Excitation n. 11: 21.386529 eV f = 0.0000 <S**2> = 2.0000
-------------------------------------------------------------
1A -> 7A = 0.702813
1B -> 7B = -0.702813
-------------------------------------------------------------
Excitation n. 12: 22.820317 eV f = 0.0000 <S**2> = 2.0000
-------------------------------------------------------------
1A -> 8A = 0.294924
1A -> 9A = 0.641725
1B -> 8B = 0.416520
1B -> 9B = -0.570353
-------------------------------------------------------------
Excitation n. 13: 22.820317 eV f = 0.0000 <S**2> = 2.0000
-------------------------------------------------------------
1A -> 8A = -0.641725
1A -> 9A = 0.294924
1B -> 8B = 0.570353
1B -> 9B = 0.416520
-------------------------------------------------------------
Excitation n. 14: 23.210270 eV f = 0.0000 <S**2> = 0.0000
-------------------------------------------------------------
1A -> 7A = 0.705713
1B -> 7B = 0.705713
-------------------------------------------------------------
Excitation n. 15: 24.065351 eV f = 0.0000 <S**2> = 0.0000
-------------------------------------------------------------
1A -> 8A = -0.549525
1A -> 9A = -0.444772
1B -> 8B = 0.120436
1B -> 9B = -0.696631
-------------------------------------------------------------
Excitation n. 16: 24.065351 eV f = 0.0000 <S**2> = 0.0000
-------------------------------------------------------------
1A -> 8A = -0.444772
1A -> 9A = 0.549525
1B -> 8B = -0.696631
1B -> 9B = -0.120436
-------------------------------------------------------------
Excitation n. 17: 31.476278 eV f = 0.0000 <S**2> = 2.0000
-------------------------------------------------------------
1A -> 10A = 0.701907
1B -> 10B = 0.701907
-------------------------------------------------------------
Excitation n. 18: 32.572715 eV f = 0.0004 <S**2> = 0.0000
-------------------------------------------------------------
1A -> 10A = 0.705121
1B -> 10B = -0.705121
-------------------------------------------------------------
Excitation n. 19: 33.693796 eV f = 0.0000 <S**2> = 2.0000
-------------------------------------------------------------
1A -> 11A = 0.702624
1B -> 11B = -0.702624
-------------------------------------------------------------
Excitation n. 20: 36.265269 eV f = 0.0000 <S**2> = 0.0000
-------------------------------------------------------------
1A -> 11A = -0.705848
1B -> 11B = -0.705848
Thomas-Reiche-Kuhn sum rule = 2.586830
-------------------------------------------------------------------------------
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 = -1.0733583912
-------------------------------------------------------------------------------
Total CPU time for G0W0 = 0.536 seconds
Total CPU time for QuAcK = 37.001 seconds
Reference in New Issue Copy Permalink