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sfBSE/output/H2/BSE/h2_bse_16.out

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BSE output H2
2021-01-18 09:35:59 +01:00
210 significant shell pairs computed in 0.000103 seconds
0
Computed Electron repulsion integrals Integrals in parallel in 3.846640 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 2.3621576568
------------------
Nuclear repulsion energy = 0.4233417685
------------------
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 = 1.220 seconds
Lowdin orthogonalization
************************************************
* Unrestricted Hartree-Fock calculation *
************************************************
----------------------------------------------------------
| # | E(UHF) | Ex(UHF) | Conv |
----------------------------------------------------------
| 1 | -1.0120304835 | -0.6119092088 | 1.000000 |
| 2 | -1.0516120717 | -0.5454336114 | 0.013721 |
| 3 | -1.0533551260 | -0.5315482773 | 0.003319 |
| 4 | -1.0534488694 | -0.5286514659 | 0.001157 |
| 5 | -1.0534584823 | -0.5281212884 | 0.000812 |
| 6 | -1.0534631140 | -0.5281221953 | 0.000755 |
| 7 | -1.0534673549 | -0.5282477585 | 0.000740 |
| 8 | -1.0534714919 | -0.5284037851 | 0.000736 |
| 9 | -1.0534755403 | -0.5285674556 | 0.000729 |
| 10 | -1.0534794973 | -0.5287329645 | 0.000721 |
| 11 | -1.0534833593 | -0.5288987051 | 0.000712 |
| 12 | -1.0534871232 | -0.5290641368 | 0.000703 |
| 13 | -1.0534907860 | -0.5292289972 | 0.000693 |
| 14 | -1.0534943451 | -0.5293930997 | 0.000683 |
| 15 | -1.0534977984 | -0.5295562807 | 0.000672 |
| 16 | -1.0535011443 | -0.5297183858 | 0.000662 |
| 17 | -1.0535043813 | -0.5298792661 | 0.000650 |
| 18 | -1.0535075085 | -0.5300387781 | 0.000639 |
| 19 | -1.0535105253 | -0.5301967836 | 0.000627 |
| 20 | -1.0535134316 | -0.5303531501 | 0.000616 |
| 21 | -1.0535162274 | -0.5305077509 | 0.000604 |
| 22 | -1.0535189134 | -0.5306604658 | 0.000591 |
| 23 | -1.0535214902 | -0.5308111814 | 0.000579 |
| 24 | -1.0535239590 | -0.5309597910 | 0.000567 |
| 25 | -1.0535263213 | -0.5311061951 | 0.000554 |
| 26 | -1.0535285785 | -0.5312503014 | 0.000541 |
| 27 | -1.0535307328 | -0.5313920250 | 0.000529 |
| 28 | -1.0535327860 | -0.5315312885 | 0.000516 |
| 29 | -1.0535347407 | -0.5316680221 | 0.000503 |
| 30 | -1.0535365992 | -0.5318021631 | 0.000491 |
| 31 | -1.0535383641 | -0.5319336565 | 0.000478 |
| 32 | -1.0535400382 | -0.5320624544 | 0.000465 |
| 33 | -1.0535416244 | -0.5321885162 | 0.000453 |
| 34 | -1.0535431256 | -0.5323118084 | 0.000440 |
| 35 | -1.0535445448 | -0.5324323040 | 0.000428 |
| 36 | -1.0535458850 | -0.5325499828 | 0.000416 |
| 37 | -1.0535471493 | -0.5326648310 | 0.000404 |
| 38 | -1.0535483407 | -0.5327768409 | 0.000392 |
| 39 | -1.0535494625 | -0.5328860106 | 0.000380 |
| 40 | -1.0535505175 | -0.5329923436 | 0.000369 |
| 41 | -1.0535515089 | -0.5330958489 | 0.000357 |
| 42 | -1.0535524396 | -0.5331965403 | 0.000346 |
| 43 | -1.0535533125 | -0.5332944363 | 0.000335 |
| 44 | -1.0535541306 | -0.5333895598 | 0.000324 |
| 45 | -1.0535548966 | -0.5334819376 | 0.000314 |
| 46 | -1.0535556132 | -0.5335716002 | 0.000303 |
| 47 | -1.0535562831 | -0.5336585816 | 0.000293 |
| 48 | -1.0535569089 | -0.5337429189 | 0.000283 |
| 49 | -1.0535574930 | -0.5338246520 | 0.000274 |
| 50 | -1.0535580379 | -0.5339038233 | 0.000264 |
| 51 | -1.0535585457 | -0.5339804774 | 0.000255 |
| 52 | -1.0535590187 | -0.5340546610 | 0.000246 |
| 53 | -1.0535594589 | -0.5341264225 | 0.000238 |
| 54 | -1.0535598685 | -0.5341958117 | 0.000229 |
| 55 | -1.0535602492 | -0.5342628798 | 0.000221 |
| 56 | -1.0535606030 | -0.5343276790 | 0.000213 |
| 57 | -1.0535609314 | -0.5343902621 | 0.000205 |
| 58 | -1.0535612363 | -0.5344506829 | 0.000197 |
| 59 | -1.0535615190 | -0.5345089954 | 0.000190 |
| 60 | -1.0535617812 | -0.5345652540 | 0.000183 |
| 61 | -1.0535620241 | -0.5346195130 | 0.000176 |
| 62 | -1.0535622490 | -0.5346718270 | 0.000170 |
| 63 | -1.0535624573 | -0.5347222502 | 0.000163 |
| 64 | -1.0535626499 | -0.5347708367 | 0.000157 |
| 65 | -1.0535628282 | -0.5348176399 | 0.000151 |
| 66 | -1.0535629929 | -0.5348627131 | 0.000145 |
| 67 | -1.0535631452 | -0.5349061086 | 0.000139 |
| 68 | -1.0535632859 | -0.5349478784 | 0.000134 |
| 69 | -1.0535634158 | -0.5349880736 | 0.000129 |
| 70 | -1.0535635357 | -0.5350267443 | 0.000124 |
| 71 | -1.0535636464 | -0.5350639400 | 0.000119 |
| 72 | -1.0535637485 | -0.5350997093 | 0.000114 |
| 73 | -1.0535638426 | -0.5351340995 | 0.000110 |
| 74 | -1.0535639294 | -0.5351671572 | 0.000105 |
| 75 | -1.0535640094 | -0.5351989279 | 0.000101 |
| 76 | -1.0535640831 | -0.5352294560 | 0.000097 |
| 77 | -1.0535641510 | -0.5352587849 | 0.000093 |
| 78 | -1.0535642136 | -0.5352869570 | 0.000089 |
| 79 | -1.0535642711 | -0.5353140132 | 0.000086 |
| 80 | -1.0535643241 | -0.5353399938 | 0.000082 |
| 81 | -1.0535643729 | -0.5353649377 | 0.000079 |
| 82 | -1.0535644177 | -0.5353888828 | 0.000076 |
| 83 | -1.0535644590 | -0.5354118659 | 0.000072 |
| 84 | -1.0535644970 | -0.5354339226 | 0.000070 |
| 85 | -1.0535645319 | -0.5354550876 | 0.000067 |
| 86 | -1.0535645639 | -0.5354753945 | 0.000064 |
| 87 | -1.0535645934 | -0.5354948756 | 0.000061 |
| 88 | -1.0535646205 | -0.5355135624 | 0.000059 |
| 89 | -1.0535646454 | -0.5355314854 | 0.000056 |
| 90 | -1.0535646683 | -0.5355486741 | 0.000054 |
| 91 | -1.0535646893 | -0.5355651567 | 0.000052 |
| 92 | -1.0535647086 | -0.5355809609 | 0.000050 |
| 93 | -1.0535647263 | -0.5355961130 | 0.000047 |
| 94 | -1.0535647426 | -0.5356106389 | 0.000045 |
| 95 | -1.0535647575 | -0.5356245631 | 0.000044 |
| 96 | -1.0535647712 | -0.5356379095 | 0.000042 |
| 97 | -1.0535647838 | -0.5356507010 | 0.000040 |
| 98 | -1.0535647954 | -0.5356629599 | 0.000038 |
| 99 | -1.0535648060 | -0.5356747075 | 0.000037 |
| 100 | -1.0535648157 | -0.5356859643 | 0.000035 |
| 101 | -1.0535648246 | -0.5356967501 | 0.000034 |
| 102 | -1.0535648328 | -0.5357070839 | 0.000032 |
| 103 | -1.0535648403 | -0.5357169842 | 0.000031 |
| 104 | -1.0535648472 | -0.5357264685 | 0.000030 |
| 105 | -1.0535648535 | -0.5357355539 | 0.000028 |
| 106 | -1.0535648593 | -0.5357442566 | 0.000027 |
| 107 | -1.0535648646 | -0.5357525923 | 0.000026 |
| 108 | -1.0535648694 | -0.5357605762 | 0.000025 |
| 109 | -1.0535648739 | -0.5357682227 | 0.000024 |
| 110 | -1.0535648780 | -0.5357755457 | 0.000023 |
| 111 | -1.0535648817 | -0.5357825587 | 0.000022 |
| 112 | -1.0535648852 | -0.5357892745 | 0.000021 |
| 113 | -1.0535648883 | -0.5357957054 | 0.000020 |
| 114 | -1.0535648912 | -0.5358018633 | 0.000019 |
| 115 | -1.0535648939 | -0.5358077595 | 0.000018 |
| 116 | -1.0535648963 | -0.5358134051 | 0.000018 |
| 117 | -1.0535648985 | -0.5358188104 | 0.000017 |
| 118 | -1.0535649005 | -0.5358239855 | 0.000016 |
| 119 | -1.0535649024 | -0.5358289402 | 0.000015 |
| 120 | -1.0535649041 | -0.5358336835 | 0.000015 |
| 121 | -1.0535649057 | -0.5358382245 | 0.000014 |
| 122 | -1.0535649071 | -0.5358425716 | 0.000014 |
| 123 | -1.0535649084 | -0.5358467331 | 0.000013 |
| 124 | -1.0535649096 | -0.5358507167 | 0.000012 |
| 125 | -1.0535649107 | -0.5358545299 | 0.000012 |
| 126 | -1.0535649118 | -0.5358581800 | 0.000011 |
| 127 | -1.0535649127 | -0.5358616739 | 0.000011 |
| 128 | -1.0535649135 | -0.5358650181 | 0.000010 |
| 129 | -1.0535649143 | -0.5358682191 | 0.000010 |
| 130 | -1.0535649150 | -0.5358712829 | 0.000010 |
| 131 | -1.0535649157 | -0.5358742153 | 0.000009 |
| 132 | -1.0535649163 | -0.5358770220 | 0.000009 |
| 133 | -1.0535649168 | -0.5358797082 | 0.000008 |
| 134 | -1.0535649173 | -0.5358822791 | 0.000008 |
| 135 | -1.0535649178 | -0.5358847397 | 0.000008 |
| 136 | -1.0535649182 | -0.5358870945 | 0.000007 |
| 137 | -1.0535649186 | -0.5358893482 | 0.000007 |
| 138 | -1.0535649189 | -0.5358915051 | 0.000007 |
| 139 | -1.0535649193 | -0.5358935692 | 0.000006 |
| 140 | -1.0535649195 | -0.5358955445 | 0.000006 |
| 141 | -1.0535649198 | -0.5358974349 | 0.000006 |
| 142 | -1.0535649201 | -0.5358992440 | 0.000006 |
| 143 | -1.0535649203 | -0.5359009752 | 0.000005 |
| 144 | -1.0535649205 | -0.5359026319 | 0.000005 |
| 145 | -1.0535649207 | -0.5359042173 | 0.000005 |
| 146 | -1.0535649209 | -0.5359057344 | 0.000005 |
| 147 | -1.0535649210 | -0.5359071862 | 0.000005 |
| 148 | -1.0535649212 | -0.5359085754 | 0.000004 |
| 149 | -1.0535649213 | -0.5359099048 | 0.000004 |
| 150 | -1.0535649214 | -0.5359111769 | 0.000004 |
| 151 | -1.0535649215 | -0.5359123942 | 0.000004 |
| 152 | -1.0535649216 | -0.5359135590 | 0.000004 |
| 153 | -1.0535649217 | -0.5359146736 | 0.000003 |
| 154 | -1.0535649218 | -0.5359157401 | 0.000003 |
| 155 | -1.0535649219 | -0.5359167607 | 0.000003 |
| 156 | -1.0535649220 | -0.5359177372 | 0.000003 |
| 157 | -1.0535649220 | -0.5359186716 | 0.000003 |
| 158 | -1.0535649221 | -0.5359195657 | 0.000003 |
| 159 | -1.0535649222 | -0.5359204212 | 0.000003 |
| 160 | -1.0535649222 | -0.5359212398 | 0.000003 |
| 161 | -1.0535649222 | -0.5359220231 | 0.000002 |
| 162 | -1.0535649223 | -0.5359227725 | 0.000002 |
| 163 | -1.0535649223 | -0.5359234897 | 0.000002 |
| 164 | -1.0535649224 | -0.5359241758 | 0.000002 |
| 165 | -1.0535649224 | -0.5359248324 | 0.000002 |
| 166 | -1.0535649224 | -0.5359254606 | 0.000002 |
| 167 | -1.0535649225 | -0.5359260616 | 0.000002 |
| 168 | -1.0535649225 | -0.5359266367 | 0.000002 |
| 169 | -1.0535649225 | -0.5359271870 | 0.000002 |
| 170 | -1.0535649225 | -0.5359277135 | 0.000002 |
| 171 | -1.0535649225 | -0.5359282173 | 0.000002 |
| 172 | -1.0535649226 | -0.5359286993 | 0.000001 |
| 173 | -1.0535649226 | -0.5359291605 | 0.000001 |
| 174 | -1.0535649226 | -0.5359296018 | 0.000001 |
| 175 | -1.0535649226 | -0.5359300240 | 0.000001 |
| 176 | -1.0535649226 | -0.5359304280 | 0.000001 |
| 177 | -1.0535649226 | -0.5359308145 | 0.000001 |
| 178 | -1.0535649226 | -0.5359311843 | 0.000001 |
| 179 | -1.0535649226 | -0.5359315381 | 0.000001 |
| 180 | -1.0535649227 | -0.5359318767 | 0.000001 |
| 181 | -1.0535649227 | -0.5359322006 | 0.000001 |
| 182 | -1.0535649227 | -0.5359325105 | 0.000001 |
| 183 | -1.0535649227 | -0.5359328070 | 0.000001 |
| 184 | -1.0535649227 | -0.5359330907 | 0.000001 |
| 185 | -1.0535649227 | -0.5359333622 | 0.000001 |
| 186 | -1.0535649227 | -0.5359336219 | 0.000001 |
| 187 | -1.0535649227 | -0.5359338704 | 0.000001 |
| 188 | -1.0535649227 | -0.5359341081 | 0.000001 |
| 189 | -1.0535649227 | -0.5359343356 | 0.000001 |
| 190 | -1.0535649227 | -0.5359345532 | 0.000001 |
| 191 | -1.0535649227 | -0.5359347614 | 0.000001 |
| 192 | -1.0535649227 | -0.5359349607 | 0.000001 |
| 193 | -1.0535649227 | -0.5359351513 | 0.000001 |
| 194 | -1.0535649227 | -0.5359353336 | 0.000001 |
| 195 | -1.0535649227 | -0.5359355081 | 0.000001 |
| 196 | -1.0535649227 | -0.5359356751 | 0.000001 |
| 197 | -1.0535649227 | -0.5359358348 | 0.000000 |
| 198 | -1.0535649227 | -0.5359359876 | 0.000000 |
| 199 | -1.0535649227 | -0.5359361338 | 0.000000 |
| 200 | -1.0535649227 | -0.5359362737 | 0.000000 |
| 201 | -1.0535649227 | -0.5359364076 | 0.000000 |
| 202 | -1.0535649227 | -0.5359365356 | 0.000000 |
| 203 | -1.0535649227 | -0.5359366581 | 0.000000 |
| 204 | -1.0535649227 | -0.5359367754 | 0.000000 |
| 205 | -1.0535649227 | -0.5359368875 | 0.000000 |
| 206 | -1.0535649227 | -0.5359369948 | 0.000000 |
| 207 | -1.0535649227 | -0.5359370975 | 0.000000 |
| 208 | -1.0535649227 | -0.5359371957 | 0.000000 |
| 209 | -1.0535649227 | -0.5359372897 | 0.000000 |
| 210 | -1.0535649227 | -0.5359373796 | 0.000000 |
| 211 | -1.0535649227 | -0.5359374656 | 0.000000 |
| 212 | -1.0535649227 | -0.5359375479 | 0.000000 |
| 213 | -1.0535649227 | -0.5359376267 | 0.000000 |
| 214 | -1.0535649227 | -0.5359377020 | 0.000000 |
| 215 | -1.0535649227 | -0.5359377741 | 0.000000 |
| 216 | -1.0535649227 | -0.5359378430 | 0.000000 |
| 217 | -1.0535649227 | -0.5359379090 | 0.000000 |
| 218 | -1.0535649227 | -0.5359379722 | 0.000000 |
| 219 | -1.0535649227 | -0.5359380326 | 0.000000 |
| 220 | -1.0535649227 | -0.5359380903 | 0.000000 |
| 221 | -1.0535649227 | -0.5359381456 | 0.000000 |
| 222 | -1.0535649227 | -0.5359381985 | 0.000000 |
| 223 | -1.0535649227 | -0.5359382491 | 0.000000 |
| 224 | -1.0535649227 | -0.5359382975 | 0.000000 |
| 225 | -1.0535649227 | -0.5359383439 | 0.000000 |
| 226 | -1.0535649227 | -0.5359383882 | 0.000000 |
| 227 | -1.0535649227 | -0.5359384306 | 0.000000 |
| 228 | -1.0535649227 | -0.5359384712 | 0.000000 |
| 229 | -1.0535649227 | -0.5359385100 | 0.000000 |
| 230 | -1.0535649227 | -0.5359385471 | 0.000000 |
| 231 | -1.0535649227 | -0.5359385826 | 0.000000 |
| 232 | -1.0535649227 | -0.5359386166 | 0.000000 |
| 233 | -1.0535649227 | -0.5359386492 | 0.000000 |
| 234 | -1.0535649227 | -0.5359386803 | 0.000000 |
----------------------------------------------------------
-------------------------------------------------
Summary
-------------------------------------------------
One-electron energy: -1.9832083081 au
One-electron a energy: -0.9916041541 au
One-electron b energy: -0.9916041541 au
Kinetic energy: 0.8284485259 au
Kinetic a energy: 0.4142242630 au
Kinetic b energy: 0.4142242630 au
Potential energy: -2.8116568341 au
Potential a energy: -1.4058284170 au
Potential b energy: -1.4058284170 au
-------------------------------------------------
Two-electron energy: 0.5063016168 au
Two-electron aa energy: -0.0000000000 au
Two-electron ab energy: 0.5063016168 au
Two-electron bb energy: -0.0000000000 au
Hartree energy: 1.0422402971 au
Hartree aa energy: 0.2679693401 au
Hartree ab energy: 0.5063016168 au
Hartree bb energy: 0.2679693401 au
Exchange energy: -0.5359386803 au
Exchange a energy: -0.2679693401 au
Exchange b energy: -0.2679693401 au
-------------------------------------------------
Electronic energy: -1.4769066913 au
Nuclear repulsion: 0.4233417685 au
UHF energy: -1.0535649227 au
-------------------------------------------------
UHF HOMO a energy: -13.205754 eV
UHF LUMO a energy: 2.018664 eV
UHF HOMOa-LUMOa gap: 15.224418 eV
-------------------------------------------------
UHF HOMO b energy: -13.205754 eV
UHF LUMO b energy: 2.018664 eV
UHF HOMOb-LUMOb gap : 15.224418 eV
-------------------------------------------------
S (exact) : 1.000000
S : 1.181110
<S**2> (exact) : 0.000000
<S**2> : 0.098755
-------------------------------------------------
Dipole moment (Debye)
X Y Z Tot.
-0.000000 -0.000000 -0.000000 0.000000
-------------------------------------------------
-----------------------------------------
UHF spin-up orbital coefficients
-----------------------------------------
1 2 3 4 5
1 0.79049331 -0.47655868 0.09849478 -0.18661373 0.00000000
2 -0.02076941 -0.03255997 0.21848897 0.20135887 0.00000000
3 -0.04251478 0.36525439 -1.98483692 -1.74274087 0.00000000
4 -0.01590046 -1.14078451 1.49209551 2.28840713 0.00000000
5 0.00000000 0.00000000 0.00000000 0.00000000 -0.49166637
6 0.00000000 0.00000000 0.00000000 0.00000000 -0.02251596
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66 67 68 69 70
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34 0.09337424 0.00000000 0.00000000 0.00000000 0.00000000
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52 0.00000000 -0.11256723 -0.12581152 -3.52494784 3.71374789
53 -0.00059535 0.00000000 0.00000000 0.00000000 0.00000000
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55 0.00000000 0.29881196 -0.08874633 -3.26790542 3.61344300
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58 0.00000000 0.29881196 -0.08874633 -3.26790542 3.61344300
59 0.00216648 0.00000000 0.00000000 0.00000000 0.00000000
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61 -3.84615083 0.00000000 0.00000000 0.00000000 0.00000000
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63 0.00000000 -0.24513751 -0.45814862 -0.16829609 0.44948162
64 -1.72005094 0.00000000 0.00000000 0.00000000 0.00000000
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69 -0.10084292 0.00000000 0.00000000 0.00000000 0.00000000
70 0.00000000 -1.21370198 1.17139957 -0.05056746 1.49824028
-----------------------------------------
UHF spin-down orbital coefficients
-----------------------------------------
1 2 3 4 5
1 -0.52793825 -0.63125234 0.10600409 -0.18817034 0.00000000
2 0.02781907 -0.03501395 0.17987269 0.28366132 0.00000000
3 0.07056650 0.58244929 -1.54744602 -2.25030485 0.00000000
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7 -0.00643959 -0.02968854 -0.05326623 0.12496592 0.00000000
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19 -0.00181152 -0.00560744 0.01336145 0.01479878 0.00000000
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37 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
38 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
39 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
40 0.74113986 0.00000000 0.00000000 -0.00445050 0.03203686
41 0.07380922 0.00000000 0.00000000 -0.03203686 -0.00445050
42 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
43 -2.73075084 0.00000000 0.00000000 0.01569479 -0.11297884
44 -0.27195217 0.00000000 0.00000000 0.11297884 0.01569479
45 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
46 0.15362795 0.00000000 0.00000000 -0.00064337 0.00463131
47 0.01529962 0.00000000 0.00000000 -0.00463131 -0.00064337
48 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
49 0.00000000 -0.00342377 0.72430609 0.00000000 0.00000000
50 0.00000000 -0.83635663 -0.00395343 0.00000000 0.00000000
51 0.33527654 0.00000000 0.00000000 0.12400407 -0.89264236
52 0.00000000 0.00342377 -0.72430609 0.00000000 0.00000000
53 0.03338979 0.00000000 0.00000000 0.89264236 0.12400407
54 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
55 0.00000000 0.00194944 -0.41240830 0.00000000 0.00000000
56 0.00000000 0.47620809 0.00225102 0.00000000 0.00000000
57 0.34651089 0.00000000 0.00000000 -0.06124050 0.44083927
58 0.00000000 -0.00194944 0.41240830 0.00000000 0.00000000
59 0.03450860 0.00000000 0.00000000 -0.44083927 -0.06124050
60 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
61 1.71819756 0.00000000 0.00000000 -0.02576615 0.18547743
62 0.07652416 0.00000000 0.00000000 -0.08294803 -0.01152297
63 0.00000000 -0.00043089 0.09115594 0.00000000 0.00000000
64 0.76840131 0.00000000 0.00000000 -0.01152297 0.08294803
65 0.00000000 -0.10525781 -0.00049755 0.00000000 0.00000000
66 -0.38005810 0.00000000 0.00000000 0.01740066 -0.12525855
67 0.17111322 0.00000000 0.00000000 -0.18547743 -0.02576615
68 0.00000000 0.00043089 -0.09115594 0.00000000 0.00000000
69 -0.03784953 0.00000000 0.00000000 0.12525855 0.01740066
70 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
56 57 58 59 60
1 0.00000000 0.00000000 -0.53675993 4.38473080 -2.65842822
2 0.00000000 0.00000000 0.76906783 -0.56810799 1.55602992
3 0.00000000 0.00000000 2.67603130 -3.30660580 2.58836202
4 0.00000000 0.00000000 0.24881566 -1.14504680 0.52884801
5 0.19836246 0.30453072 0.00000000 0.00000000 0.00000000
6 0.30453072 -0.19836246 0.00000000 0.00000000 0.00000000
7 0.00000000 0.00000000 -1.65897507 0.68216258 -4.10708423
8 -0.71696102 -1.10069543 0.00000000 0.00000000 0.00000000
9 -1.10069543 0.71696102 0.00000000 0.00000000 0.00000000
10 0.00000000 0.00000000 5.25191718 -2.61840810 16.98031154
11 -0.14365812 -0.22054733 0.00000000 0.00000000 0.00000000
12 -0.22054733 0.14365812 0.00000000 0.00000000 0.00000000
13 0.00000000 0.00000000 1.85692962 -0.08366563 0.30132020
14 0.00000000 0.00000000 0.32544719 -0.54795960 0.13130576
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
16 0.48648987 0.74687071 0.00000000 0.00000000 0.00000000
17 0.00000000 0.00000000 0.32544719 -0.54795960 0.13130576
18 0.74687071 -0.48648987 0.00000000 0.00000000 0.00000000
19 0.00000000 0.00000000 -0.97543277 0.70075178 -0.03428684
20 0.00000000 0.00000000 -0.50622391 0.72240824 -0.24905983
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
22 -0.56258605 -0.86369535 0.00000000 0.00000000 0.00000000
23 0.00000000 0.00000000 -0.50622391 0.72240824 -0.24905983
24 -0.86369535 0.56258605 0.00000000 0.00000000 0.00000000
25 0.00000000 0.00000000 2.64618838 -0.35252804 3.14891960
26 0.48170607 0.73952650 0.00000000 0.00000000 0.00000000
27 0.33072630 -0.21542550 0.00000000 0.00000000 0.00000000
28 0.00000000 0.00000000 -0.97898916 0.94321100 -3.74683180
29 0.21542550 0.33072630 0.00000000 0.00000000 0.00000000
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
31 -0.16899037 -0.25943800 0.00000000 0.00000000 0.00000000
32 0.73952650 -0.48170607 0.00000000 0.00000000 0.00000000
33 0.00000000 0.00000000 -0.97898916 0.94321100 -3.74683180
34 -0.25943800 0.16899037 0.00000000 0.00000000 0.00000000
35 0.00000000 0.00000000 -1.05455952 1.14955254 -6.15939673
36 0.00000000 0.00000000 0.60553806 4.57013830 2.55031321
37 0.00000000 0.00000000 -0.77435834 -0.60409803 -1.54224078
38 0.00000000 0.00000000 -2.72985245 -3.41265787 -2.51109142
39 0.00000000 0.00000000 -0.26665971 -1.18472502 -0.49976674
40 -0.19841590 -0.30461277 0.00000000 0.00000000 0.00000000
41 -0.30461277 0.19841590 0.00000000 0.00000000 0.00000000
42 0.00000000 0.00000000 -1.66849941 -0.70693641 -4.11296003
43 0.71773987 1.10189115 0.00000000 0.00000000 0.00000000
44 1.10189115 -0.71773987 0.00000000 0.00000000 0.00000000
45 0.00000000 0.00000000 5.27165448 2.76761659 17.04303893
46 0.14397541 0.22103444 0.00000000 0.00000000 0.00000000
47 0.22103444 -0.14397541 0.00000000 0.00000000 0.00000000
48 0.00000000 0.00000000 1.86200648 0.05329647 0.28956350
49 0.00000000 0.00000000 -0.33640832 -0.55217523 -0.11632894
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
51 0.45192610 0.69380759 0.00000000 0.00000000 0.00000000
52 0.00000000 0.00000000 -0.33640832 -0.55217523 -0.11632894
53 0.69380759 -0.45192610 0.00000000 0.00000000 0.00000000
54 0.00000000 0.00000000 0.99134750 0.67739006 0.01759661
55 0.00000000 0.00000000 0.52042554 0.73035446 0.23226800
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
57 -0.54689976 -0.83961339 0.00000000 0.00000000 0.00000000
58 0.00000000 0.00000000 0.52042554 0.73035446 0.23226800
59 -0.83961339 0.54689976 0.00000000 0.00000000 0.00000000
60 0.00000000 0.00000000 -2.65655909 -0.32752648 -3.14024223
61 -0.47743998 -0.73297710 0.00000000 0.00000000 0.00000000
62 -0.32779732 0.21351765 0.00000000 0.00000000 0.00000000
63 0.00000000 0.00000000 -0.99086695 -0.98143619 -3.75629887
64 -0.21351765 -0.32779732 0.00000000 0.00000000 0.00000000
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
66 0.16396763 0.25172697 0.00000000 0.00000000 0.00000000
67 -0.73297710 0.47743998 0.00000000 0.00000000 0.00000000
68 0.00000000 0.00000000 -0.99086695 -0.98143619 -3.75629887
69 0.25172697 -0.16396763 0.00000000 0.00000000 0.00000000
70 0.00000000 0.00000000 -1.05782596 -1.22985686 -6.19978981
61 62 63 64 65
1 -0.00000000 0.00000000 -8.06233152 5.96373907 0.00000000
2 0.00000000 0.00000000 0.87708780 -1.26357222 0.00000000
3 0.00000000 0.00000000 5.70735436 -3.78156730 0.00000000
4 0.00000000 0.00000000 1.97807875 -1.62224064 0.00000000
5 -0.22205015 0.83287344 0.00000000 0.00000000 0.13104472
6 -0.83287344 -0.22205015 0.00000000 0.00000000 -1.09557554
7 0.00000000 0.00000000 1.94706832 -1.50899115 0.00000000
8 1.51431719 -5.67995381 0.00000000 0.00000000 -0.83543980
9 5.67995381 1.51431719 -0.00000000 0.00000000 6.98454257
10 0.00000000 0.00000000 -6.88295364 7.59095454 0.00000000
11 -0.10169643 0.38144653 0.00000000 0.00000000 0.07341373
12 -0.38144653 -0.10169643 0.00000000 0.00000000 -0.61376216
13 0.00000000 0.00000000 -0.10856462 -0.44452549 0.00000000
14 0.00000000 0.00000000 0.48867090 -0.33714324 0.00000000
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
16 0.00171604 -0.00643658 0.00000000 0.00000000 -0.00128247
17 0.00000000 0.00000000 0.48867090 -0.33714324 0.00000000
18 0.00643658 0.00171604 0.00000000 0.00000000 0.01072185
19 0.00000000 0.00000000 0.28474048 -0.29341189 0.00000000
20 0.00000000 0.00000000 -0.65341129 0.36291380 0.00000000
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
22 -0.00455976 0.01710290 0.00000000 0.00000000 0.00466695
23 0.00000000 0.00000000 -0.65341129 0.36291380 0.00000000
24 -0.01710290 -0.00455976 0.00000000 0.00000000 -0.03901717
25 0.00000000 0.00000000 -2.44694617 0.76422778 0.00000000
26 -0.86445992 3.24244644 0.00000000 0.00000000 0.45748812
27 -1.45006613 -0.38659823 0.00000000 0.00000000 -1.71047851
28 0.00000000 0.00000000 1.32999541 -1.97384710 0.00000000
29 -0.38659823 1.45006613 0.00000000 0.00000000 0.20459490
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
31 -0.37275781 1.39815303 0.00000000 0.00000000 0.21723160
32 -3.24244644 -0.86445992 0.00000000 0.00000000 -3.82474623
33 0.00000000 0.00000000 1.32999541 -1.97384710 0.00000000
34 -1.39815303 -0.37275781 0.00000000 0.00000000 -1.81612534
35 0.00000000 0.00000000 1.90969240 -3.69691183 0.00000000
36 0.00000000 0.00000000 9.58367432 3.47884853 0.00000000
37 0.00000000 0.00000000 -1.25310553 -0.98054182 0.00000000
38 -0.00000000 0.00000000 -6.64519829 -2.05193811 0.00000000
39 0.00000000 0.00000000 -2.40005437 -1.00509002 0.00000000
40 -0.24786012 0.92968238 0.00000000 0.00000000 -0.12174875
41 -0.92968238 -0.24786012 0.00000000 0.00000000 1.01785830
42 0.00000000 0.00000000 2.29481556 0.84436784 0.00000000
43 1.67459940 -6.28114593 0.00000000 0.00000000 0.77049797
44 6.28114593 1.67459940 0.00000000 0.00000000 -6.44160822
45 -0.00000000 0.00000000 -8.69452220 -5.12600758 0.00000000
46 -0.11603599 0.43523183 0.00000000 0.00000000 -0.06899990
47 -0.43523183 -0.11603599 0.00000000 0.00000000 0.57686112
48 0.00000000 0.00000000 0.01157684 0.46627913 0.00000000
49 0.00000000 0.00000000 -0.55808543 -0.18861230 0.00000000
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
51 -0.00195434 0.00733039 0.00000000 0.00000000 -0.00120878
52 0.00000000 0.00000000 -0.55808543 -0.18861230 0.00000000
53 -0.00733039 -0.00195434 0.00000000 0.00000000 0.01010579
54 0.00000000 0.00000000 -0.38978448 -0.20356632 0.00000000
55 0.00000000 0.00000000 0.72875768 0.16781033 0.00000000
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
57 0.00563524 -0.02113686 0.00000000 0.00000000 0.00446276
58 0.00000000 0.00000000 0.72875768 0.16781033 0.00000000
59 0.02113686 0.00563524 0.00000000 0.00000000 -0.03731010
60 0.00000000 0.00000000 2.58865996 -0.00780008 0.00000000
61 -0.95179600 3.57002969 0.00000000 0.00000000 -0.42042760
62 -1.59656581 -0.42565611 0.00000000 0.00000000 1.57191487
63 0.00000000 0.00000000 1.83074279 1.46877084 0.00000000
64 -0.42565611 1.59656581 0.00000000 0.00000000 -0.18802094
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
66 -0.41472398 1.55556119 0.00000000 0.00000000 -0.20114287
67 -3.57002969 -0.95179600 0.00000000 0.00000000 3.51490850
68 0.00000000 0.00000000 1.83074279 1.46877084 0.00000000
69 -1.55556119 -0.41472398 0.00000000 0.00000000 1.68161841
70 0.00000000 0.00000000 2.84291908 2.94248669 0.00000000
66 67 68 69 70
1 0.00000000 8.16398658 0.06447028 -54.55074490 -58.02891688
2 0.00000000 -2.10612144 0.00318524 26.61620230 27.66222258
3 0.00000000 -5.14618476 0.54566857 31.89819756 35.36337719
4 0.00000000 -2.20440106 0.25493207 15.46411722 16.08747535
5 -1.09557554 0.00000000 0.00000000 0.00000000 0.00000000
6 -0.13104472 0.00000000 0.00000000 0.00000000 0.00000000
7 0.00000000 0.00620282 -1.26526861 0.11859247 0.62806400
8 6.98454257 0.00000000 0.00000000 0.00000000 0.00000000
9 0.83543980 0.00000000 0.00000000 0.00000000 0.00000000
10 0.00000000 -1.71508810 2.51426659 -0.24708876 -2.67982926
11 -0.61376216 0.00000000 0.00000000 0.00000000 0.00000000
12 -0.07341373 0.00000000 0.00000000 0.00000000 0.00000000
13 0.00000000 0.31713317 1.26148828 -0.05152017 0.77479087
14 0.00000000 -0.11256723 0.12581152 -3.52494784 -3.71374789
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
16 0.01072185 0.00000000 0.00000000 0.00000000 0.00000000
17 0.00000000 -0.11256723 0.12581152 -3.52494784 -3.71374789
18 0.00128247 0.00000000 0.00000000 0.00000000 0.00000000
19 0.00000000 -0.80084306 0.58473674 -3.54436647 -3.56440985
20 0.00000000 0.29881196 0.08874633 -3.26790542 -3.61344300
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
22 -0.03901717 0.00000000 0.00000000 0.00000000 0.00000000
23 0.00000000 0.29881196 0.08874633 -3.26790542 -3.61344300
24 -0.00466695 0.00000000 0.00000000 0.00000000 0.00000000
25 0.00000000 0.90714490 2.55848679 -3.32742530 -3.50776114
26 -3.82474623 0.00000000 0.00000000 0.00000000 0.00000000
27 -0.20459490 0.00000000 0.00000000 0.00000000 0.00000000
28 0.00000000 0.24513751 -0.45814862 0.16829609 0.44948162
29 -1.71047851 0.00000000 0.00000000 0.00000000 0.00000000
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
31 -1.81612534 0.00000000 0.00000000 0.00000000 0.00000000
32 -0.45748812 0.00000000 0.00000000 0.00000000 0.00000000
33 0.00000000 0.24513751 -0.45814862 0.16829609 0.44948162
34 -0.21723160 0.00000000 0.00000000 0.00000000 0.00000000
35 0.00000000 1.21370198 1.17139957 0.05056746 1.49824028
36 0.00000000 7.88821774 -0.09093922 -54.66632630 57.91854800
37 0.00000000 -2.06798819 0.00348573 26.67153678 -27.60867943
38 0.00000000 -4.96127284 -0.52999133 31.96886704 -35.29900078
39 0.00000000 -2.13656183 -0.24751570 15.49613325 -16.05616706
40 1.01785830 0.00000000 0.00000000 0.00000000 0.00000000
41 0.12174875 0.00000000 0.00000000 0.00000000 0.00000000
42 0.00000000 -0.04358041 -1.26899519 -0.11980723 0.62790825
43 -6.44160822 0.00000000 0.00000000 0.00000000 0.00000000
44 -0.77049797 0.00000000 0.00000000 0.00000000 0.00000000
45 0.00000000 1.83243714 2.54392970 0.25237645 -2.67956636
46 0.57686112 0.00000000 0.00000000 0.00000000 0.00000000
47 0.06899990 0.00000000 0.00000000 0.00000000 0.00000000
48 0.00000000 -0.31016169 1.25962618 0.04989912 0.77493092
49 0.00000000 -0.09733614 -0.12508308 -3.53240801 3.70670541
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
51 0.01010579 0.00000000 0.00000000 0.00000000 0.00000000
52 0.00000000 -0.09733614 -0.12508308 -3.53240801 3.70670541
53 0.00120878 0.00000000 0.00000000 0.00000000 0.00000000
54 0.00000000 -0.78536250 -0.58279825 -3.55150239 3.55737917
55 0.00000000 0.28063061 -0.08970464 -3.27520750 3.60694679
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
57 -0.03731010 0.00000000 0.00000000 0.00000000 0.00000000
58 0.00000000 0.28063061 -0.08970464 -3.27520750 3.60694679
59 -0.00446276 0.00000000 0.00000000 0.00000000 0.00000000
60 0.00000000 0.84898840 -2.56051726 -3.33436211 3.50110226
61 3.51490850 0.00000000 0.00000000 0.00000000 0.00000000
62 0.18802094 0.00000000 0.00000000 0.00000000 0.00000000
63 0.00000000 -0.26652431 -0.46611993 -0.16917832 0.44919540
64 1.57191487 0.00000000 0.00000000 0.00000000 0.00000000
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
66 1.68161841 0.00000000 0.00000000 0.00000000 0.00000000
67 0.42042760 0.00000000 0.00000000 0.00000000 0.00000000
68 0.00000000 -0.26652431 -0.46611993 -0.16917832 0.44919540
69 0.20114287 0.00000000 0.00000000 0.00000000 0.00000000
70 0.00000000 -1.24005416 1.15472178 -0.05367552 1.49823471
---------------------------------------
UHF spin-up orbital energies
---------------------------------------
1
1 -0.48530252
2 0.07418453
3 0.23613473
4 0.36214258
5 0.43533360
6 0.43533360
7 0.64659301
8 0.68630974
9 0.68630974
10 0.98917397
11 1.14381475
12 1.24104751
13 1.72660250
14 1.72660250
15 1.78012411
16 1.93118329
17 1.93118329
18 2.01782094
19 2.01782094
20 2.10454862
21 2.10454862
22 2.31591148
23 2.31591148
24 2.39548411
25 2.82778251
26 2.94750998
27 2.94750998
28 3.11089418
29 3.14735865
30 4.10847119
31 4.41051154
32 4.42923731
33 4.42923731
34 4.56826563
35 4.56826563
36 5.13615542
37 5.65069428
38 5.65069428
39 5.80137235
40 5.80137235
41 5.96709744
42 5.96709744
43 6.18567066
44 6.18567066
45 6.65058182
46 6.77816203
47 6.77816203
48 8.10069130
49 8.10069130
50 8.15661660
51 8.15661660
52 8.25688742
53 8.25688742
54 8.35838423
55 8.35838423
56 8.53387004
57 8.53387004
58 8.67554239
59 9.08877548
60 9.40152070
61 9.67206248
62 9.67206248
63 9.70720902
64 9.74088271
65 9.82975308
66 9.82975308
67 10.17108323
68 11.28009403
69 22.68394105
70 24.58806439
---------------------------------------
UHF spin-down orbital energies
---------------------------------------
1
1 -0.48530252
2 0.07418453
3 0.23613473
4 0.36214258
5 0.43533360
6 0.43533360
7 0.64659301
8 0.68630974
9 0.68630974
10 0.98917397
11 1.14381475
12 1.24104751
13 1.72660250
14 1.72660250
15 1.78012411
16 1.93118329
17 1.93118329
18 2.01782094
19 2.01782094
20 2.10454862
21 2.10454862
22 2.31591148
23 2.31591148
24 2.39548411
25 2.82778251
26 2.94750998
27 2.94750998
28 3.11089418
29 3.14735865
30 4.10847119
31 4.41051154
32 4.42923731
33 4.42923731
34 4.56826563
35 4.56826563
36 5.13615542
37 5.65069428
38 5.65069428
39 5.80137235
40 5.80137235
41 5.96709744
42 5.96709744
43 6.18567066
44 6.18567066
45 6.65058182
46 6.77816203
47 6.77816203
48 8.10069130
49 8.10069130
50 8.15661660
51 8.15661660
52 8.25688742
53 8.25688742
54 8.35838423
55 8.35838423
56 8.53387004
57 8.53387004
58 8.67554239
59 9.08877548
60 9.40152070
61 9.67206248
62 9.67206248
63 9.70720902
64 9.74088271
65 9.82975308
66 9.82975308
67 10.17108323
68 11.28009403
69 22.68394105
70 24.58806439
Total CPU time for UHF = 20.482 seconds
AO to MO transformation... Please be patient
Total CPU time for AO to MO transformation = 15.966 seconds
************************************************
| One-shot G0W0 calculation |
| *** Unrestricted version *** |
************************************************
Tamm-Dancoff approximation activated!
-------------------------------------------------------------
RPA@UHF calculation: spin-conserved manifold
-------------------------------------------------------------
| State | Excitation energy (au) | Excitation energy (eV) |
-------------------------------------------------------------
| 1 | 0.560763 | 15.259143 |
| 2 | 0.644582 | 17.539981 |
| 3 | 0.723071 | 19.675776 |
| 4 | 0.782485 | 21.292499 |
| 5 | 0.848565 | 23.090619 |
| 6 | 0.922173 | 25.093598 |
| 7 | 0.922173 | 25.093598 |
| 8 | 0.978379 | 26.623046 |
| 9 | 1.021100 | 27.785539 |
| 10 | 1.021100 | 27.785539 |
| 11 | 1.134538 | 30.872362 |
| 12 | 1.173180 | 31.923861 |
| 13 | 1.173180 | 31.923861 |
| 14 | 1.195275 | 32.525080 |
| 15 | 1.213450 | 33.019652 |
| 16 | 1.213450 | 33.019652 |
| 17 | 1.476064 | 40.165734 |
| 18 | 1.514970 | 41.224420 |
| 19 | 1.631925 | 44.406952 |
| 20 | 1.718044 | 46.750360 |
-------------------------------------------------------------
*** Quasiparticle energies obtained by linearization ***
--------------------------------------------------------------------------------------------------------------------------------
Unrestricted one-shot G0W0 calculation (eV)
--------------------------------------------------------------------------------------------------------------------------------
| | e_HF | Sig_c | Z | e_QP |
| #| up dw | up dw | up dw | up dw |
--------------------------------------------------------------------------------------------------------------------------------
| 1| -13.205754 -13.205754| -0.569712 -0.569712| 0.949726 0.949726| -13.746825 -13.746825|
| 2| 2.018664 2.018664| -0.528463 -0.528463| 0.975454 0.975454| 1.503173 1.503173|
| 3| 6.425553 6.425553| -0.355001 -0.355001| 0.988389 0.988389| 6.074675 6.074675|
| 4| 9.854402 9.854402| -0.871719 -0.871719| 0.963128 0.963128| 9.014825 9.014825|
| 5| 11.846031 11.846031| -0.685858 -0.685858| 0.978349 0.978349| 11.175023 11.175023|
| 6| 11.846031 11.846031| -0.685858 -0.685858| 0.978349 0.978349| 11.175023 11.175023|
| 7| 17.594692 17.594692| -1.757722 -1.757722| 0.679337 0.679337| 16.400606 16.400606|
| 8| 18.675439 18.675439| -0.960190 -0.960190| 0.949750 0.949750| 17.763498 17.763498|
| 9| 18.675439 18.675439| -0.960190 -0.960190| 0.949750 0.949750| 17.763498 17.763498|
| 10| 26.916795 26.916795| -1.189707 -1.189707| 0.854161 0.854161| 25.900593 25.900593|
| 11| 31.124785 31.124785| -1.429526 -1.429526| 0.776093 0.776093| 30.015339 30.015339|
| 12| 33.770623 33.770623| 0.590096 0.590096| 0.289425 0.289425| 33.941411 33.941411|
| 13| 46.983247 46.983247| -1.006083 -1.006083| 0.806451 0.806451| 46.171890 46.171890|
| 14| 46.983247 46.983247| -1.006083 -1.006083| 0.806451 0.806451| 46.171890 46.171890|
| 15| 48.439644 48.439644| -1.510824 -1.510824| 0.752909 0.752909| 47.302132 47.302132|
| 16| 52.550174 52.550174| 0.099888 0.099888| 0.441168 0.441168| 52.594241 52.594241|
| 17| 52.550174 52.550174| 0.099888 0.099888| 0.441168 0.441168| 52.594241 52.594241|
| 18| 54.907705 54.907705| -0.971287 -0.971287| 0.242546 0.242546| 54.672123 54.672123|
| 19| 54.907705 54.907705| -0.971287 -0.971287| 0.242546 0.242546| 54.672123 54.672123|
| 20| 57.267685 57.267685| -1.073837 -1.073837| 0.823435 0.823435| 56.383449 56.383449|
| 21| 57.267685 57.267685| -1.073837 -1.073837| 0.823435 0.823435| 56.383449 56.383449|
| 22| 63.019161 63.019161| -1.813982 -1.813982| 0.861607 0.861607| 61.456222 61.456222|
| 23| 63.019161 63.019161| -1.813982 -1.813982| 0.861607 0.861607| 61.456222 61.456222|
| 24| 65.184443 65.184443| -6.942655 -6.942655| 0.144162 0.144162| 64.183573 64.183573|
| 25| 76.947882 76.947882| -1.455153 -1.455153| 0.480761 0.480761| 76.248301 76.248301|
| 26| 80.205832 80.205832| -2.825448 -2.825448| 0.486785 0.486785| 78.830447 78.830447|
| 27| 80.205832 80.205832| -2.825448 -2.825448| 0.486785 0.486785| 78.830447 78.830447|
| 28| 84.651742 84.651742| 0.477804 0.477804| 0.417874 0.417874| 84.851404 84.851404|
| 29| 85.643991 85.643991| 0.170121 0.170121| 0.476015 0.476015| 85.724971 85.724971|
| 30| 111.797195 111.797195| 1.571384 1.571384| 0.043224 0.043224| 111.865117 111.865117|
| 31| 120.016132 120.016132| 1.258718 1.258718| 0.194930 0.194930| 120.261494 120.261494|
| 32| 120.525686 120.525686| -0.743826 -0.743826| 0.468919 0.468919| 120.176892 120.176892|
| 33| 120.525686 120.525686| -0.743826 -0.743826| 0.468919 0.468919| 120.176892 120.176892|
| 34| 124.308840 124.308840| -1.779976 -1.779976| 0.761311 0.761311| 122.953723 122.953723|
| 35| 124.308840 124.308840| -1.779976 -1.779976| 0.761311 0.761311| 122.953723 122.953723|
| 36| 139.761908 139.761908| -0.720644 -0.720644| 0.466367 0.466367| 139.425823 139.425823|
| 37| 153.763223 153.763223| -0.362413 -0.362413| 0.795701 0.795701| 153.474851 153.474851|
| 38| 153.763223 153.763223| -0.362413 -0.362413| 0.795701 0.795701| 153.474851 153.474851|
| 39| 157.863383 157.863383| -0.184944 -0.184944| 0.349160 0.349160| 157.798807 157.798807|
| 40| 157.863383 157.863383| -0.184944 -0.184944| 0.349160 0.349160| 157.798807 157.798807|
| 41| 162.372992 162.372992| -1.307833 -1.307833| 0.927506 0.927506| 161.159969 161.159969|
| 42| 162.372992 162.372992| -1.307833 -1.307833| 0.927506 0.927506| 161.159969 161.159969|
| 43| 168.320672 168.320672| -1.975495 -1.975495| 0.893349 0.893349| 166.555865 166.555865|
| 44| 168.320672 168.320672| -1.975495 -1.975495| 0.893349 0.893349| 166.555865 166.555865|
| 45| 180.971549 180.971549| -2.881086 -2.881086| 0.425469 0.425469| 179.745735 179.745735|
| 46| 184.443184 184.443184| 1.586289 1.586289| 0.182915 0.182915| 184.733339 184.733339|
| 47| 184.443184 184.443184| 1.586289 1.586289| 0.182915 0.182915| 184.733339 184.733339|
| 48| 220.431038 220.431038| -3.632381 -3.632381| 0.166182 0.166182| 219.827401 219.827401|
| 49| 220.431038 220.431038| -3.632381 -3.632381| 0.166182 0.166182| 219.827401 219.827401|
| 50| 221.952843 221.952843| -0.762945 -0.762945| 0.634849 0.634849| 221.468488 221.468488|
| 51| 221.952843 221.952843| -0.762945 -0.762945| 0.634849 0.634849| 221.468488 221.468488|
| 52| 224.681351 224.681351| -3.724798 -3.724798| 0.709020 0.709020| 222.040394 222.040394|
| 53| 224.681351 224.681351| -3.724798 -3.724798| 0.709020 0.709020| 222.040394 222.040394|
| 54| 227.443220 227.443220| -2.331384 -2.331384| 0.832370 0.832370| 225.502645 225.502645|
| 55| 227.443220 227.443220| -2.331384 -2.331384| 0.832370 0.832370| 225.502645 225.502645|
| 56| 232.218432 232.218432| -3.040797 -3.040797| 0.841433 0.841433| 229.659806 229.659806|
| 57| 232.218432 232.218432| -3.040797 -3.040797| 0.841433 0.841433| 229.659806 229.659806|
| 58| 236.073533 236.073533| -1.813397 -1.813397| 0.862790 0.862790| 234.508953 234.508953|
| 59| 247.318178 247.318178| -3.466574 -3.466574| 0.743989 0.743989| 244.739085 244.739085|
| 60| 255.828409 255.828409| -2.516829 -2.516829| 0.682538 0.682538| 254.110577 254.110577|
| 61| 263.190226 263.190226| -2.296125 -2.296125| 0.620466 0.620466| 261.765559 261.765559|
| 62| 263.190226 263.190226| -2.296125 -2.296125| 0.620466 0.620466| 261.765559 261.765559|
| 63| 264.146612 264.146612| -5.330076 -5.330076| 0.256912 0.256912| 262.777250 262.777250|
| 64| 265.062920 265.062920| -2.506439 -2.506439| 0.421935 0.421935| 264.005366 264.005366|
| 65| 267.481206 267.481206| -3.152025 -3.152025| 0.829088 0.829088| 264.867900 264.867900|
| 66| 267.481206 267.481206| -3.152025 -3.152025| 0.829088 0.829088| 264.867900 264.867900|
| 67| 276.769272 276.769272| -5.941210 -5.941210| 0.271902 0.271902| 275.153846 275.153846|
| 68| 306.946993 306.946993| 0.499109 0.499109| 0.254556 0.254556| 307.074044 307.074044|
| 69| 617.261476 617.261476| -1.073972 -1.073972| 0.967573 0.967573| 616.222330 616.222330|
| 70| 669.075312 669.075312| 3.158958 3.158958| 0.445746 0.445746| 670.483405 670.483405|
--------------------------------------------------------------------------------------------------------------------------------
UG0W0 HOMO energy: -13.746825 eV
UG0W0 LUMO energy: 1.503173 eV
UG0W0 HOMO-LUMO gap : 15.249998 eV
--------------------------------------------------------------------------------------------------------------------------------
RPA@UG0W0 total energy : -1.109266 au
RPA@UG0W0 correlation energy: -0.055701 au
GM@UG0W0 total energy : -1.155627 au
GM@UG0W0 correlation energy: -0.102062 au
--------------------------------------------------------------------------------------------------------------------------------
-------------------------------------------------------------
BSE@UGW calculation: spin-conserved manifold
-------------------------------------------------------------
| State | Excitation energy (au) | Excitation energy (eV) |
-------------------------------------------------------------
| 1 | 0.187613 | 5.105209 |
| 2 | 0.366571 | 9.974916 |
| 3 | 0.445094 | 12.111626 |
| 4 | 0.520671 | 14.168176 |
| 5 | 0.535873 | 14.581836 |
| 6 | 0.535873 | 14.581836 |
| 7 | 0.540945 | 14.719856 |
| 8 | 0.636817 | 17.328682 |
| 9 | 0.649925 | 17.685352 |
| 10 | 0.649925 | 17.685352 |
| 11 | 0.754152 | 20.521516 |
| 12 | 0.814106 | 22.152965 |
| 13 | 0.814106 | 22.152965 |
| 14 | 0.822055 | 22.369252 |
| 15 | 0.859126 | 23.377998 |
| 16 | 0.859126 | 23.377998 |
| 17 | 1.127199 | 30.672640 |
| 18 | 1.166630 | 31.745631 |
| 19 | 1.227719 | 33.407937 |
| 20 | 1.310653 | 35.664695 |
-------------------------------------------------------------
---------------------------------------------------------------
Transition dipole moment (au)
---------------------------------------------------------------
# X Y Z dip. str. osc. str.
---------------------------------------------------------------
1 0.000000 -0.000000 -0.000000 0.000000 0.000000
2 0.000000 -0.000000 -1.757231 3.087860 0.754614
3 -0.000000 0.000000 -0.029118 0.000848 0.000252
4 0.000000 0.000000 -0.000000 0.000000 0.000000
5 0.000000 -0.000000 0.000000 0.000000 0.000000
6 -0.000000 -0.000000 0.000000 0.000000 0.000000
7 0.000000 -0.000000 0.000000 0.000000 0.000000
8 -0.000000 -0.000000 -0.601066 0.361281 0.153380
9 1.334056 -0.268533 -0.000000 1.851816 0.802361
10 -0.268533 -1.334056 0.000000 1.851816 0.802361
11 -0.000000 0.000000 -0.214901 0.046183 0.023219
12 0.110908 -0.006582 0.000000 0.012344 0.006700
13 0.006582 0.110908 0.000000 0.012344 0.006700
14 -0.000000 -0.000000 -0.000000 0.000000 0.000000
15 0.000000 0.000000 -0.000000 0.000000 0.000000
16 0.000000 -0.000000 0.000000 0.000000 0.000000
17 0.000000 -0.000000 -0.000000 0.000000 0.000000
18 0.000000 0.000000 0.056826 0.003229 0.002511
19 0.000000 0.000000 0.040247 0.001620 0.001326
20 0.000000 -0.000000 -0.000000 0.000000 0.000000
---------------------------------------------------------------
-------------------------------------------------------------
Excitation n. 1: 5.105209 eV f = 0.0000 <S**2> = 1.8019
-------------------------------------------------------------
1A -> 2A = 0.666295
1A -> 4A = 0.233035
1B -> 2B = 0.666295
1B -> 4B = 0.233035
-------------------------------------------------------------
Excitation n. 2: 9.974916 eV f = 0.7546 <S**2> = 0.0258
-------------------------------------------------------------
1A -> 2A = -0.697315
1A -> 3A = 0.106249
1B -> 2B = 0.697315
1B -> 3B = 0.106249
-------------------------------------------------------------
Excitation n. 3: 12.111626 eV f = 0.0003 <S**2> = 1.9363
-------------------------------------------------------------
1A -> 2A = -0.104084
1A -> 3A = -0.692433
1B -> 2B = 0.104084
1B -> 3B = -0.692433
-------------------------------------------------------------
Excitation n. 4: 14.168176 eV f = 0.0000 <S**2> = 0.3512
-------------------------------------------------------------
1A -> 3A = 0.680144
1A -> 4A = 0.177543
1B -> 3B = -0.680144
1B -> 4B = 0.177543
-------------------------------------------------------------
Excitation n. 5: 14.581836 eV f = 0.0000 <S**2> = 1.9445
-------------------------------------------------------------
1A -> 5A = 0.588085
1A -> 6A = -0.390516
1B -> 5B = -0.345812
1B -> 6B = -0.615436
-------------------------------------------------------------
Excitation n. 6: 14.581836 eV f = 0.0000 <S**2> = 1.9445
-------------------------------------------------------------
1A -> 5A = -0.390516
1A -> 6A = -0.588085
1B -> 5B = 0.615436
1B -> 6B = -0.345812
-------------------------------------------------------------
Excitation n. 7: 14.719856 eV f = 0.0000 <S**2> = 1.6482
-------------------------------------------------------------
1A -> 2A = -0.225437
1A -> 3A = -0.192560
1A -> 4A = 0.637692
1B -> 2B = -0.225437
1B -> 3B = 0.192560
1B -> 4B = 0.637692
-------------------------------------------------------------
Excitation n. 8: 17.328682 eV f = 0.1534 <S**2> = 0.0404
-------------------------------------------------------------
1A -> 4A = -0.703762
1B -> 4B = 0.703762
-------------------------------------------------------------
Excitation n. 9: 17.685352 eV f = 0.8024 <S**2> = 0.0579
-------------------------------------------------------------
1A -> 5A = -0.685931
1A -> 6A = 0.171060
1B -> 5B = -0.532841
1B -> 6B = -0.464589
-------------------------------------------------------------
Excitation n. 10: 17.685352 eV f = 0.8024 <S**2> = 0.0579
-------------------------------------------------------------
1A -> 5A = 0.171060
1A -> 6A = 0.685931
1B -> 5B = 0.464589
1B -> 6B = -0.532841
-------------------------------------------------------------
Excitation n. 11: 20.521516 eV f = 0.0232 <S**2> = 1.9454
-------------------------------------------------------------
1A -> 7A = 0.702553
1B -> 7B = 0.702553
-------------------------------------------------------------
Excitation n. 12: 22.152965 eV f = 0.0067 <S**2> = 1.9420
-------------------------------------------------------------
1A -> 8A = 0.701291
1B -> 8B = 0.704687
-------------------------------------------------------------
Excitation n. 13: 22.152965 eV f = 0.0067 <S**2> = 1.9420
-------------------------------------------------------------
1A -> 9A = 0.701291
1B -> 9B = -0.704687
-------------------------------------------------------------
Excitation n. 14: 22.369252 eV f = 0.0000 <S**2> = 0.0543
-------------------------------------------------------------
1A -> 7A = 0.705714
1B -> 7B = -0.705714
-------------------------------------------------------------
Excitation n. 15: 23.377998 eV f = 0.0000 <S**2> = 0.0555
-------------------------------------------------------------
1A -> 8A = 0.688642
1A -> 9A = 0.159760
1B -> 8B = -0.679195
1B -> 9B = 0.196077
-------------------------------------------------------------
Excitation n. 16: 23.377998 eV f = 0.0000 <S**2> = 0.0555
-------------------------------------------------------------
1A -> 8A = 0.159760
1A -> 9A = -0.688642
1B -> 8B = -0.196077
1B -> 9B = -0.679195
-------------------------------------------------------------
Excitation n. 17: 30.672640 eV f = 0.0000 <S**2> = 1.9445
-------------------------------------------------------------
1A -> 10A = -0.702533
1B -> 10B = 0.702533
-------------------------------------------------------------
Excitation n. 18: 31.745631 eV f = 0.0025 <S**2> = 0.0591
-------------------------------------------------------------
1A -> 10A = -0.705134
1B -> 10B = -0.705134
-------------------------------------------------------------
Excitation n. 19: 33.407937 eV f = 0.0013 <S**2> = 1.9250
-------------------------------------------------------------
1A -> 11A = 0.702283
1B -> 11B = 0.702283
-------------------------------------------------------------
Excitation n. 20: 35.664695 eV f = 0.0000 <S**2> = 0.1852
-------------------------------------------------------------
1A -> 11A = -0.700254
1B -> 11B = 0.700254
Thomas-Reiche-Kuhn sum rule = 2.553422
-------------------------------------------------------------------------------
Tr@BSE@UG0W0 correlation energy (spin-conserved) = -0.0000000000
Tr@BSE@UG0W0 correlation energy (spin-flip) = 0.0000000000
Tr@BSE@UG0W0 correlation energy = -0.0000000000
Tr@BSE@UG0W0 total energy = -1.0535649227
-------------------------------------------------------------------------------
Total CPU time for G0W0 = 0.541 seconds
Total CPU time for QuAcK = 38.211 seconds
Reference in New Issue Copy Permalink