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sfBSE/output/H2/BSE/h2_bse_15.out

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BSE output H2
2021-01-18 09:35:59 +01:00
210 significant shell pairs computed in 0.000105 seconds
0
Computed Electron repulsion integrals Integrals in parallel in 3.667894 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 2.2676713505
------------------
Nuclear repulsion energy = 0.4409810089
------------------
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 = 1.180 seconds
Lowdin orthogonalization
************************************************
* Unrestricted Hartree-Fock calculation *
************************************************
----------------------------------------------------------
| # | E(UHF) | Ex(UHF) | Conv |
----------------------------------------------------------
| 1 | -1.0203225390 | -0.6247841229 | 1.000000 |
| 2 | -1.0612422356 | -0.5555969719 | 0.014995 |
| 3 | -1.0630009193 | -0.5410376800 | 0.003737 |
| 4 | -1.0630977942 | -0.5377431502 | 0.001437 |
| 5 | -1.0631110886 | -0.5368527449 | 0.001101 |
| 6 | -1.0631190691 | -0.5365031141 | 0.001017 |
| 7 | -1.0631262619 | -0.5362858194 | 0.000973 |
| 8 | -1.0631329893 | -0.5361067796 | 0.000940 |
| 9 | -1.0631393069 | -0.5359431174 | 0.000910 |
| 10 | -1.0631452492 | -0.5357888144 | 0.000883 |
| 11 | -1.0631508459 | -0.5356420059 | 0.000857 |
| 12 | -1.0631561241 | -0.5355018972 | 0.000832 |
| 13 | -1.0631611078 | -0.5353679933 | 0.000809 |
| 14 | -1.0631658190 | -0.5352398994 | 0.000787 |
| 15 | -1.0631702777 | -0.5351172679 | 0.000766 |
| 16 | -1.0631745018 | -0.5349997818 | 0.000745 |
| 17 | -1.0631785078 | -0.5348871491 | 0.000726 |
| 18 | -1.0631823107 | -0.5347790996 | 0.000707 |
| 19 | -1.0631859242 | -0.5346753828 | 0.000690 |
| 20 | -1.0631893609 | -0.5345757657 | 0.000673 |
| 21 | -1.0631926323 | -0.5344800317 | 0.000657 |
| 22 | -1.0631957488 | -0.5343879789 | 0.000641 |
| 23 | -1.0631987203 | -0.5342994192 | 0.000626 |
| 24 | -1.0632015557 | -0.5342141768 | 0.000612 |
| 25 | -1.0632042632 | -0.5341320872 | 0.000598 |
| 26 | -1.0632068504 | -0.5340529967 | 0.000584 |
| 27 | -1.0632093245 | -0.5339767612 | 0.000572 |
| 28 | -1.0632116918 | -0.5339032454 | 0.000559 |
| 29 | -1.0632139586 | -0.5338323224 | 0.000547 |
| 30 | -1.0632161303 | -0.5337638729 | 0.000536 |
| 31 | -1.0632182123 | -0.5336977846 | 0.000525 |
| 32 | -1.0632202094 | -0.5336339520 | 0.000514 |
| 33 | -1.0632221261 | -0.5335722755 | 0.000503 |
| 34 | -1.0632239667 | -0.5335126610 | 0.000493 |
| 35 | -1.0632257350 | -0.5334550200 | 0.000484 |
| 36 | -1.0632274349 | -0.5333992686 | 0.000474 |
| 37 | -1.0632290697 | -0.5333453276 | 0.000465 |
| 38 | -1.0632306426 | -0.5332931221 | 0.000456 |
| 39 | -1.0632321568 | -0.5332425810 | 0.000448 |
| 40 | -1.0632336150 | -0.5331936371 | 0.000439 |
| 41 | -1.0632350199 | -0.5331462265 | 0.000431 |
| 42 | -1.0632363741 | -0.5331002888 | 0.000423 |
| 43 | -1.0632376798 | -0.5330557663 | 0.000416 |
| 44 | -1.0632389393 | -0.5330126044 | 0.000408 |
| 45 | -1.0632401547 | -0.5329707512 | 0.000401 |
| 46 | -1.0632413280 | -0.5329301572 | 0.000394 |
| 47 | -1.0632424610 | -0.5328907754 | 0.000388 |
| 48 | -1.0632435555 | -0.5328525608 | 0.000381 |
| 49 | -1.0632446131 | -0.5328154707 | 0.000374 |
| 50 | -1.0632456355 | -0.5327794643 | 0.000368 |
| 51 | -1.0632466241 | -0.5327445028 | 0.000362 |
| 52 | -1.0632475803 | -0.5327105490 | 0.000356 |
| 53 | -1.0632485055 | -0.5326775673 | 0.000350 |
| 54 | -1.0632494009 | -0.5326455240 | 0.000345 |
| 55 | -1.0632502677 | -0.5326143864 | 0.000339 |
| 56 | -1.0632511071 | -0.5325841236 | 0.000334 |
| 57 | -1.0632519201 | -0.5325547060 | 0.000328 |
| 58 | -1.0632527078 | -0.5325261050 | 0.000323 |
| 59 | -1.0632534712 | -0.5324982933 | 0.000318 |
| 60 | -1.0632542111 | -0.5324712450 | 0.000313 |
| 61 | -1.0632549286 | -0.5324449348 | 0.000309 |
| 62 | -1.0632556243 | -0.5324193389 | 0.000304 |
| 63 | -1.0632562992 | -0.5323944341 | 0.000299 |
| 64 | -1.0632569540 | -0.5323701983 | 0.000295 |
| 65 | -1.0632575894 | -0.5323466102 | 0.000290 |
| 66 | -1.0632582061 | -0.5323236494 | 0.000286 |
| 67 | -1.0632588049 | -0.5323012963 | 0.000282 |
| 68 | -1.0632593862 | -0.5322795320 | 0.000278 |
| 69 | -1.0632599509 | -0.5322583382 | 0.000274 |
| 70 | -1.0632604993 | -0.5322376976 | 0.000270 |
| 71 | -1.0632610322 | -0.5322175933 | 0.000266 |
| 72 | -1.0632615500 | -0.5321980090 | 0.000262 |
| 73 | -1.0632620532 | -0.5321789293 | 0.000259 |
| 74 | -1.0632625424 | -0.5321603390 | 0.000255 |
| 75 | -1.0632630179 | -0.5321422236 | 0.000251 |
| 76 | -1.0632634803 | -0.5321245692 | 0.000248 |
| 77 | -1.0632639300 | -0.5321073623 | 0.000244 |
| 78 | -1.0632643675 | -0.5320905898 | 0.000241 |
| 79 | -1.0632647930 | -0.5320742393 | 0.000238 |
| 80 | -1.0632652069 | -0.5320582986 | 0.000235 |
| 81 | -1.0632656098 | -0.5320427560 | 0.000231 |
| 82 | -1.0632660018 | -0.5320276001 | 0.000228 |
| 83 | -1.0632663834 | -0.5320128202 | 0.000225 |
| 84 | -1.0632667549 | -0.5319984056 | 0.000222 |
| 85 | -1.0632671165 | -0.5319843462 | 0.000219 |
| 86 | -1.0632674687 | -0.5319706320 | 0.000216 |
| 87 | -1.0632678116 | -0.5319572536 | 0.000213 |
| 88 | -1.0632681456 | -0.5319442016 | 0.000211 |
| 89 | -1.0632684709 | -0.5319314673 | 0.000208 |
| 90 | -1.0632687878 | -0.5319190418 | 0.000205 |
| 91 | -1.0632690965 | -0.5319069170 | 0.000203 |
| 92 | -1.0632693974 | -0.5318950846 | 0.000200 |
| 93 | -1.0632696905 | -0.5318835369 | 0.000197 |
| 94 | -1.0632699762 | -0.5318722662 | 0.000195 |
| 95 | -1.0632702546 | -0.5318612652 | 0.000192 |
| 96 | -1.0632705261 | -0.5318505267 | 0.000190 |
| 97 | -1.0632707906 | -0.5318400438 | 0.000188 |
| 98 | -1.0632710486 | -0.5318298099 | 0.000185 |
| 99 | -1.0632713001 | -0.5318198184 | 0.000183 |
| 100 | -1.0632715454 | -0.5318100629 | 0.000181 |
| 101 | -1.0632717845 | -0.5318005375 | 0.000178 |
| 102 | -1.0632720178 | -0.5317912362 | 0.000176 |
| 103 | -1.0632722453 | -0.5317821531 | 0.000174 |
| 104 | -1.0632724672 | -0.5317732828 | 0.000172 |
| 105 | -1.0632726837 | -0.5317646197 | 0.000170 |
| 106 | -1.0632728948 | -0.5317561587 | 0.000168 |
| 107 | -1.0632731009 | -0.5317478946 | 0.000165 |
| 108 | -1.0632733019 | -0.5317398224 | 0.000163 |
| 109 | -1.0632734981 | -0.5317319374 | 0.000161 |
| 110 | -1.0632736895 | -0.5317242347 | 0.000160 |
| 111 | -1.0632738763 | -0.5317167100 | 0.000158 |
| 112 | -1.0632740587 | -0.5317093587 | 0.000156 |
| 113 | -1.0632742367 | -0.5317021765 | 0.000154 |
| 114 | -1.0632744104 | -0.5316951593 | 0.000152 |
| 115 | -1.0632745799 | -0.5316883030 | 0.000150 |
| 116 | -1.0632747455 | -0.5316816036 | 0.000148 |
| 117 | -1.0632749071 | -0.5316750573 | 0.000147 |
| 118 | -1.0632750649 | -0.5316686604 | 0.000145 |
| 119 | -1.0632752190 | -0.5316624091 | 0.000143 |
| 120 | -1.0632753694 | -0.5316563001 | 0.000141 |
| 121 | -1.0632755163 | -0.5316503298 | 0.000140 |
| 122 | -1.0632756598 | -0.5316444948 | 0.000138 |
| 123 | -1.0632757999 | -0.5316387920 | 0.000136 |
| 124 | -1.0632759367 | -0.5316332181 | 0.000135 |
| 125 | -1.0632760704 | -0.5316277701 | 0.000133 |
| 126 | -1.0632762009 | -0.5316224449 | 0.000132 |
| 127 | -1.0632763284 | -0.5316172396 | 0.000130 |
| 128 | -1.0632764530 | -0.5316121514 | 0.000129 |
| 129 | -1.0632765746 | -0.5316071774 | 0.000127 |
| 130 | -1.0632766935 | -0.5316023151 | 0.000126 |
| 131 | -1.0632768096 | -0.5315975617 | 0.000124 |
| 132 | -1.0632769231 | -0.5315929146 | 0.000123 |
| 133 | -1.0632770339 | -0.5315883714 | 0.000121 |
| 134 | -1.0632771423 | -0.5315839296 | 0.000120 |
| 135 | -1.0632772481 | -0.5315795869 | 0.000119 |
| 136 | -1.0632773515 | -0.5315753409 | 0.000117 |
| 137 | -1.0632774526 | -0.5315711894 | 0.000116 |
| 138 | -1.0632775513 | -0.5315671302 | 0.000115 |
| 139 | -1.0632776478 | -0.5315631612 | 0.000113 |
| 140 | -1.0632777421 | -0.5315592801 | 0.000112 |
| 141 | -1.0632778343 | -0.5315554851 | 0.000111 |
| 142 | -1.0632779244 | -0.5315517741 | 0.000109 |
| 143 | -1.0632780125 | -0.5315481452 | 0.000108 |
| 144 | -1.0632780985 | -0.5315445964 | 0.000107 |
| 145 | -1.0632781827 | -0.5315411261 | 0.000106 |
| 146 | -1.0632782649 | -0.5315377322 | 0.000105 |
| 147 | -1.0632783453 | -0.5315344132 | 0.000103 |
| 148 | -1.0632784239 | -0.5315311673 | 0.000102 |
| 149 | -1.0632785007 | -0.5315279927 | 0.000101 |
| 150 | -1.0632785758 | -0.5315248880 | 0.000100 |
| 151 | -1.0632786492 | -0.5315218515 | 0.000099 |
| 152 | -1.0632787210 | -0.5315188816 | 0.000098 |
| 153 | -1.0632787911 | -0.5315159768 | 0.000097 |
| 154 | -1.0632788597 | -0.5315131358 | 0.000096 |
| 155 | -1.0632789268 | -0.5315103569 | 0.000094 |
| 156 | -1.0632789924 | -0.5315076388 | 0.000093 |
| 157 | -1.0632790565 | -0.5315049802 | 0.000092 |
| 158 | -1.0632791192 | -0.5315023797 | 0.000091 |
| 159 | -1.0632791806 | -0.5314998360 | 0.000090 |
| 160 | -1.0632792405 | -0.5314973478 | 0.000089 |
| 161 | -1.0632792991 | -0.5314949139 | 0.000088 |
| 162 | -1.0632793565 | -0.5314925330 | 0.000087 |
| 163 | -1.0632794125 | -0.5314902040 | 0.000086 |
| 164 | -1.0632794674 | -0.5314879257 | 0.000085 |
| 165 | -1.0632795210 | -0.5314856970 | 0.000084 |
| 166 | -1.0632795734 | -0.5314835167 | 0.000083 |
| 167 | -1.0632796247 | -0.5314813838 | 0.000083 |
| 168 | -1.0632796749 | -0.5314792973 | 0.000082 |
| 169 | -1.0632797239 | -0.5314772560 | 0.000081 |
| 170 | -1.0632797719 | -0.5314752590 | 0.000080 |
| 171 | -1.0632798188 | -0.5314733054 | 0.000079 |
| 172 | -1.0632798647 | -0.5314713941 | 0.000078 |
| 173 | -1.0632799096 | -0.5314695242 | 0.000077 |
| 174 | -1.0632799535 | -0.5314676947 | 0.000076 |
| 175 | -1.0632799964 | -0.5314659049 | 0.000076 |
| 176 | -1.0632800384 | -0.5314641538 | 0.000075 |
| 177 | -1.0632800795 | -0.5314624406 | 0.000074 |
| 178 | -1.0632801197 | -0.5314607644 | 0.000073 |
| 179 | -1.0632801590 | -0.5314591244 | 0.000072 |
| 180 | -1.0632801974 | -0.5314575198 | 0.000071 |
| 181 | -1.0632802350 | -0.5314559498 | 0.000071 |
| 182 | -1.0632802718 | -0.5314544138 | 0.000070 |
| 183 | -1.0632803078 | -0.5314529108 | 0.000069 |
| 184 | -1.0632803430 | -0.5314514403 | 0.000068 |
| 185 | -1.0632803775 | -0.5314500014 | 0.000068 |
| 186 | -1.0632804112 | -0.5314485936 | 0.000067 |
| 187 | -1.0632804441 | -0.5314472161 | 0.000066 |
| 188 | -1.0632804764 | -0.5314458682 | 0.000065 |
| 189 | -1.0632805079 | -0.5314445493 | 0.000065 |
| 190 | -1.0632805388 | -0.5314432588 | 0.000064 |
| 191 | -1.0632805690 | -0.5314419961 | 0.000063 |
| 192 | -1.0632805985 | -0.5314407605 | 0.000063 |
| 193 | -1.0632806274 | -0.5314395515 | 0.000062 |
| 194 | -1.0632806557 | -0.5314383684 | 0.000061 |
| 195 | -1.0632806834 | -0.5314372107 | 0.000061 |
| 196 | -1.0632807104 | -0.5314360779 | 0.000060 |
| 197 | -1.0632807369 | -0.5314349695 | 0.000059 |
| 198 | -1.0632807628 | -0.5314338848 | 0.000059 |
| 199 | -1.0632807882 | -0.5314328233 | 0.000058 |
| 200 | -1.0632808130 | -0.5314317847 | 0.000057 |
| 201 | -1.0632808372 | -0.5314307683 | 0.000057 |
| 202 | -1.0632808610 | -0.5314297737 | 0.000056 |
| 203 | -1.0632808842 | -0.5314288004 | 0.000056 |
| 204 | -1.0632809069 | -0.5314278479 | 0.000055 |
| 205 | -1.0632809292 | -0.5314269159 | 0.000054 |
| 206 | -1.0632809509 | -0.5314260038 | 0.000054 |
| 207 | -1.0632809722 | -0.5314251112 | 0.000053 |
| 208 | -1.0632809931 | -0.5314242378 | 0.000053 |
| 209 | -1.0632810134 | -0.5314233830 | 0.000052 |
| 210 | -1.0632810334 | -0.5314225465 | 0.000051 |
| 211 | -1.0632810529 | -0.5314217279 | 0.000051 |
| 212 | -1.0632810720 | -0.5314209268 | 0.000050 |
| 213 | -1.0632810907 | -0.5314201429 | 0.000050 |
| 214 | -1.0632811090 | -0.5314193757 | 0.000049 |
| 215 | -1.0632811269 | -0.5314186249 | 0.000049 |
| 216 | -1.0632811444 | -0.5314178901 | 0.000048 |
| 217 | -1.0632811615 | -0.5314171710 | 0.000048 |
| 218 | -1.0632811783 | -0.5314164673 | 0.000047 |
| 219 | -1.0632811947 | -0.5314157786 | 0.000047 |
| 220 | -1.0632812107 | -0.5314151046 | 0.000046 |
| 221 | -1.0632812265 | -0.5314144450 | 0.000046 |
| 222 | -1.0632812418 | -0.5314137995 | 0.000045 |
| 223 | -1.0632812569 | -0.5314131678 | 0.000045 |
| 224 | -1.0632812716 | -0.5314125495 | 0.000044 |
| 225 | -1.0632812860 | -0.5314119444 | 0.000044 |
| 226 | -1.0632813001 | -0.5314113522 | 0.000043 |
| 227 | -1.0632813139 | -0.5314107727 | 0.000043 |
| 228 | -1.0632813274 | -0.5314102055 | 0.000042 |
| 229 | -1.0632813406 | -0.5314096504 | 0.000042 |
| 230 | -1.0632813536 | -0.5314091072 | 0.000041 |
| 231 | -1.0632813662 | -0.5314085755 | 0.000041 |
| 232 | -1.0632813786 | -0.5314080551 | 0.000041 |
| 233 | -1.0632813907 | -0.5314075458 | 0.000040 |
| 234 | -1.0632814026 | -0.5314070474 | 0.000040 |
| 235 | -1.0632814142 | -0.5314065596 | 0.000039 |
| 236 | -1.0632814255 | -0.5314060822 | 0.000039 |
| 237 | -1.0632814367 | -0.5314056149 | 0.000038 |
| 238 | -1.0632814475 | -0.5314051576 | 0.000038 |
| 239 | -1.0632814582 | -0.5314047101 | 0.000038 |
| 240 | -1.0632814686 | -0.5314042720 | 0.000037 |
| 241 | -1.0632814788 | -0.5314038433 | 0.000037 |
| 242 | -1.0632814888 | -0.5314034237 | 0.000036 |
| 243 | -1.0632814985 | -0.5314030131 | 0.000036 |
| 244 | -1.0632815081 | -0.5314026112 | 0.000036 |
| 245 | -1.0632815174 | -0.5314022178 | 0.000035 |
| 246 | -1.0632815266 | -0.5314018328 | 0.000035 |
| 247 | -1.0632815356 | -0.5314014560 | 0.000035 |
| 248 | -1.0632815443 | -0.5314010872 | 0.000034 |
| 249 | -1.0632815529 | -0.5314007262 | 0.000034 |
| 250 | -1.0632815613 | -0.5314003729 | 0.000033 |
| 251 | -1.0632815695 | -0.5314000272 | 0.000033 |
| 252 | -1.0632815776 | -0.5313996888 | 0.000033 |
| 253 | -1.0632815854 | -0.5313993575 | 0.000032 |
| 254 | -1.0632815932 | -0.5313990333 | 0.000032 |
| 255 | -1.0632816007 | -0.5313987161 | 0.000032 |
| 256 | -1.0632816081 | -0.5313984055 | 0.000031 |
| 257 | -1.0632816153 | -0.5313981016 | 0.000031 |
| 258 | -1.0632816224 | -0.5313978041 | 0.000031 |
| 259 | -1.0632816293 | -0.5313975129 | 0.000030 |
| 260 | -1.0632816361 | -0.5313972279 | 0.000030 |
| 261 | -1.0632816427 | -0.5313969490 | 0.000030 |
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| 567 | -1.0632819479 | -0.5313840939 | 0.000001 |
| 568 | -1.0632819479 | -0.5313840935 | 0.000001 |
| 569 | -1.0632819479 | -0.5313840931 | 0.000001 |
| 570 | -1.0632819479 | -0.5313840927 | 0.000001 |
| 571 | -1.0632819479 | -0.5313840924 | 0.000001 |
| 572 | -1.0632819479 | -0.5313840920 | 0.000001 |
| 573 | -1.0632819479 | -0.5313840916 | 0.000001 |
| 574 | -1.0632819479 | -0.5313840913 | 0.000001 |
| 575 | -1.0632819479 | -0.5313840910 | 0.000001 |
| 576 | -1.0632819479 | -0.5313840906 | 0.000001 |
| 577 | -1.0632819479 | -0.5313840903 | 0.000001 |
| 578 | -1.0632819480 | -0.5313840900 | 0.000001 |
| 579 | -1.0632819480 | -0.5313840897 | 0.000001 |
| 580 | -1.0632819480 | -0.5313840894 | 0.000001 |
| 581 | -1.0632819480 | -0.5313840891 | 0.000001 |
| 582 | -1.0632819480 | -0.5313840888 | 0.000001 |
| 583 | -1.0632819480 | -0.5313840885 | 0.000001 |
| 584 | -1.0632819480 | -0.5313840883 | 0.000001 |
| 585 | -1.0632819480 | -0.5313840880 | 0.000001 |
| 586 | -1.0632819480 | -0.5313840877 | 0.000001 |
| 587 | -1.0632819480 | -0.5313840875 | 0.000001 |
| 588 | -1.0632819480 | -0.5313840872 | 0.000001 |
| 589 | -1.0632819480 | -0.5313840870 | 0.000001 |
| 590 | -1.0632819480 | -0.5313840867 | 0.000001 |
| 591 | -1.0632819480 | -0.5313840865 | 0.000001 |
| 592 | -1.0632819480 | -0.5313840862 | 0.000001 |
| 593 | -1.0632819480 | -0.5313840860 | 0.000001 |
| 594 | -1.0632819481 | -0.5313840858 | 0.000001 |
| 595 | -1.0632819481 | -0.5313840856 | 0.000001 |
| 596 | -1.0632819481 | -0.5313840854 | 0.000001 |
| 597 | -1.0632819481 | -0.5313840851 | 0.000001 |
| 598 | -1.0632819481 | -0.5313840849 | 0.000001 |
| 599 | -1.0632819481 | -0.5313840847 | 0.000001 |
| 600 | -1.0632819481 | -0.5313840845 | 0.000001 |
| 601 | -1.0632819481 | -0.5313840843 | 0.000001 |
| 602 | -1.0632819481 | -0.5313840842 | 0.000001 |
| 603 | -1.0632819481 | -0.5313840840 | 0.000001 |
| 604 | -1.0632819481 | -0.5313840838 | 0.000001 |
| 605 | -1.0632819481 | -0.5313840836 | 0.000001 |
| 606 | -1.0632819481 | -0.5313840834 | 0.000001 |
| 607 | -1.0632819481 | -0.5313840833 | 0.000001 |
| 608 | -1.0632819481 | -0.5313840831 | 0.000001 |
| 609 | -1.0632819481 | -0.5313840829 | 0.000001 |
| 610 | -1.0632819481 | -0.5313840828 | 0.000001 |
| 611 | -1.0632819481 | -0.5313840826 | 0.000001 |
| 612 | -1.0632819481 | -0.5313840825 | 0.000001 |
| 613 | -1.0632819481 | -0.5313840823 | 0.000001 |
| 614 | -1.0632819481 | -0.5313840822 | 0.000001 |
| 615 | -1.0632819481 | -0.5313840820 | 0.000001 |
| 616 | -1.0632819481 | -0.5313840819 | 0.000001 |
| 617 | -1.0632819481 | -0.5313840818 | 0.000001 |
| 618 | -1.0632819482 | -0.5313840816 | 0.000001 |
| 619 | -1.0632819482 | -0.5313840815 | 0.000001 |
| 620 | -1.0632819482 | -0.5313840814 | 0.000001 |
| 621 | -1.0632819482 | -0.5313840812 | 0.000001 |
| 622 | -1.0632819482 | -0.5313840811 | 0.000001 |
| 623 | -1.0632819482 | -0.5313840810 | 0.000001 |
| 624 | -1.0632819482 | -0.5313840809 | 0.000001 |
| 625 | -1.0632819482 | -0.5313840808 | 0.000001 |
| 626 | -1.0632819482 | -0.5313840807 | 0.000001 |
| 627 | -1.0632819482 | -0.5313840805 | 0.000001 |
| 628 | -1.0632819482 | -0.5313840804 | 0.000001 |
| 629 | -1.0632819482 | -0.5313840803 | 0.000001 |
| 630 | -1.0632819482 | -0.5313840802 | 0.000001 |
| 631 | -1.0632819482 | -0.5313840801 | 0.000001 |
| 632 | -1.0632819482 | -0.5313840800 | 0.000001 |
| 633 | -1.0632819482 | -0.5313840799 | 0.000001 |
| 634 | -1.0632819482 | -0.5313840798 | 0.000001 |
| 635 | -1.0632819482 | -0.5313840797 | 0.000001 |
| 636 | -1.0632819482 | -0.5313840797 | 0.000001 |
| 637 | -1.0632819482 | -0.5313840796 | 0.000001 |
| 638 | -1.0632819482 | -0.5313840795 | 0.000001 |
| 639 | -1.0632819482 | -0.5313840794 | 0.000001 |
| 640 | -1.0632819482 | -0.5313840793 | 0.000001 |
| 641 | -1.0632819482 | -0.5313840792 | 0.000001 |
| 642 | -1.0632819482 | -0.5313840791 | 0.000001 |
| 643 | -1.0632819482 | -0.5313840791 | 0.000000 |
| 644 | -1.0632819482 | -0.5313840790 | 0.000000 |
| 645 | -1.0632819482 | -0.5313840789 | 0.000000 |
| 646 | -1.0632819482 | -0.5313840788 | 0.000000 |
| 647 | -1.0632819482 | -0.5313840788 | 0.000000 |
| 648 | -1.0632819482 | -0.5313840787 | 0.000000 |
| 649 | -1.0632819482 | -0.5313840786 | 0.000000 |
| 650 | -1.0632819482 | -0.5313840786 | 0.000000 |
| 651 | -1.0632819482 | -0.5313840785 | 0.000000 |
| 652 | -1.0632819482 | -0.5313840784 | 0.000000 |
| 653 | -1.0632819482 | -0.5313840784 | 0.000000 |
| 654 | -1.0632819482 | -0.5313840783 | 0.000000 |
| 655 | -1.0632819482 | -0.5313840783 | 0.000000 |
| 656 | -1.0632819482 | -0.5313840782 | 0.000000 |
| 657 | -1.0632819482 | -0.5313840781 | 0.000000 |
| 658 | -1.0632819482 | -0.5313840781 | 0.000000 |
| 659 | -1.0632819482 | -0.5313840780 | 0.000000 |
| 660 | -1.0632819482 | -0.5313840780 | 0.000000 |
| 661 | -1.0632819482 | -0.5313840779 | 0.000000 |
| 662 | -1.0632819482 | -0.5313840779 | 0.000000 |
| 663 | -1.0632819482 | -0.5313840778 | 0.000000 |
| 664 | -1.0632819482 | -0.5313840778 | 0.000000 |
| 665 | -1.0632819482 | -0.5313840777 | 0.000000 |
| 666 | -1.0632819482 | -0.5313840777 | 0.000000 |
| 667 | -1.0632819482 | -0.5313840776 | 0.000000 |
| 668 | -1.0632819482 | -0.5313840776 | 0.000000 |
| 669 | -1.0632819482 | -0.5313840775 | 0.000000 |
| 670 | -1.0632819482 | -0.5313840775 | 0.000000 |
| 671 | -1.0632819482 | -0.5313840774 | 0.000000 |
| 672 | -1.0632819483 | -0.5313840774 | 0.000000 |
| 673 | -1.0632819483 | -0.5313840774 | 0.000000 |
| 674 | -1.0632819483 | -0.5313840773 | 0.000000 |
| 675 | -1.0632819483 | -0.5313840773 | 0.000000 |
| 676 | -1.0632819483 | -0.5313840772 | 0.000000 |
| 677 | -1.0632819483 | -0.5313840772 | 0.000000 |
| 678 | -1.0632819483 | -0.5313840772 | 0.000000 |
| 679 | -1.0632819483 | -0.5313840771 | 0.000000 |
| 680 | -1.0632819483 | -0.5313840771 | 0.000000 |
| 681 | -1.0632819483 | -0.5313840771 | 0.000000 |
| 682 | -1.0632819483 | -0.5313840770 | 0.000000 |
| 683 | -1.0632819483 | -0.5313840770 | 0.000000 |
| 684 | -1.0632819483 | -0.5313840770 | 0.000000 |
| 685 | -1.0632819483 | -0.5313840769 | 0.000000 |
| 686 | -1.0632819483 | -0.5313840769 | 0.000000 |
| 687 | -1.0632819483 | -0.5313840769 | 0.000000 |
| 688 | -1.0632819483 | -0.5313840768 | 0.000000 |
| 689 | -1.0632819483 | -0.5313840768 | 0.000000 |
| 690 | -1.0632819483 | -0.5313840768 | 0.000000 |
| 691 | -1.0632819483 | -0.5313840767 | 0.000000 |
| 692 | -1.0632819483 | -0.5313840767 | 0.000000 |
| 693 | -1.0632819483 | -0.5313840767 | 0.000000 |
| 694 | -1.0632819483 | -0.5313840767 | 0.000000 |
| 695 | -1.0632819483 | -0.5313840766 | 0.000000 |
| 696 | -1.0632819483 | -0.5313840766 | 0.000000 |
| 697 | -1.0632819483 | -0.5313840766 | 0.000000 |
| 698 | -1.0632819483 | -0.5313840766 | 0.000000 |
| 699 | -1.0632819483 | -0.5313840765 | 0.000000 |
| 700 | -1.0632819483 | -0.5313840765 | 0.000000 |
| 701 | -1.0632819483 | -0.5313840765 | 0.000000 |
| 702 | -1.0632819483 | -0.5313840765 | 0.000000 |
| 703 | -1.0632819483 | -0.5313840765 | 0.000000 |
| 704 | -1.0632819483 | -0.5313840764 | 0.000000 |
| 705 | -1.0632819483 | -0.5313840764 | 0.000000 |
| 706 | -1.0632819483 | -0.5313840764 | 0.000000 |
| 707 | -1.0632819483 | -0.5313840764 | 0.000000 |
| 708 | -1.0632819483 | -0.5313840763 | 0.000000 |
| 709 | -1.0632819483 | -0.5313840763 | 0.000000 |
| 710 | -1.0632819483 | -0.5313840763 | 0.000000 |
| 711 | -1.0632819483 | -0.5313840763 | 0.000000 |
| 712 | -1.0632819483 | -0.5313840763 | 0.000000 |
| 713 | -1.0632819483 | -0.5313840763 | 0.000000 |
| 714 | -1.0632819483 | -0.5313840762 | 0.000000 |
| 715 | -1.0632819483 | -0.5313840762 | 0.000000 |
| 716 | -1.0632819483 | -0.5313840762 | 0.000000 |
| 717 | -1.0632819483 | -0.5313840762 | 0.000000 |
| 718 | -1.0632819483 | -0.5313840762 | 0.000000 |
| 719 | -1.0632819483 | -0.5313840762 | 0.000000 |
| 720 | -1.0632819483 | -0.5313840761 | 0.000000 |
| 721 | -1.0632819483 | -0.5313840761 | 0.000000 |
| 722 | -1.0632819483 | -0.5313840761 | 0.000000 |
| 723 | -1.0632819483 | -0.5313840761 | 0.000000 |
| 724 | -1.0632819483 | -0.5313840761 | 0.000000 |
| 725 | -1.0632819483 | -0.5313840761 | 0.000000 |
| 726 | -1.0632819483 | -0.5313840761 | 0.000000 |
| 727 | -1.0632819483 | -0.5313840760 | 0.000000 |
| 728 | -1.0632819483 | -0.5313840760 | 0.000000 |
| 729 | -1.0632819483 | -0.5313840760 | 0.000000 |
| 730 | -1.0632819483 | -0.5313840760 | 0.000000 |
| 731 | -1.0632819483 | -0.5313840760 | 0.000000 |
| 732 | -1.0632819483 | -0.5313840760 | 0.000000 |
| 733 | -1.0632819483 | -0.5313840760 | 0.000000 |
| 734 | -1.0632819483 | -0.5313840760 | 0.000000 |
| 735 | -1.0632819483 | -0.5313840760 | 0.000000 |
| 736 | -1.0632819483 | -0.5313840759 | 0.000000 |
| 737 | -1.0632819483 | -0.5313840759 | 0.000000 |
| 738 | -1.0632819483 | -0.5313840759 | 0.000000 |
| 739 | -1.0632819483 | -0.5313840759 | 0.000000 |
| 740 | -1.0632819483 | -0.5313840759 | 0.000000 |
| 741 | -1.0632819483 | -0.5313840759 | 0.000000 |
| 742 | -1.0632819483 | -0.5313840759 | 0.000000 |
| 743 | -1.0632819483 | -0.5313840759 | 0.000000 |
| 744 | -1.0632819483 | -0.5313840759 | 0.000000 |
| 745 | -1.0632819483 | -0.5313840759 | 0.000000 |
| 746 | -1.0632819483 | -0.5313840758 | 0.000000 |
| 747 | -1.0632819483 | -0.5313840758 | 0.000000 |
| 748 | -1.0632819483 | -0.5313840758 | 0.000000 |
| 749 | -1.0632819483 | -0.5313840758 | 0.000000 |
| 750 | -1.0632819483 | -0.5313840758 | 0.000000 |
| 751 | -1.0632819483 | -0.5313840758 | 0.000000 |
| 752 | -1.0632819483 | -0.5313840758 | 0.000000 |
| 753 | -1.0632819483 | -0.5313840758 | 0.000000 |
| 754 | -1.0632819483 | -0.5313840758 | 0.000000 |
| 755 | -1.0632819483 | -0.5313840758 | 0.000000 |
| 756 | -1.0632819483 | -0.5313840758 | 0.000000 |
| 757 | -1.0632819483 | -0.5313840758 | 0.000000 |
| 758 | -1.0632819483 | -0.5313840758 | 0.000000 |
| 759 | -1.0632819483 | -0.5313840758 | 0.000000 |
| 760 | -1.0632819483 | -0.5313840757 | 0.000000 |
| 761 | -1.0632819483 | -0.5313840757 | 0.000000 |
| 762 | -1.0632819483 | -0.5313840757 | 0.000000 |
| 763 | -1.0632819483 | -0.5313840757 | 0.000000 |
| 764 | -1.0632819483 | -0.5313840757 | 0.000000 |
| 765 | -1.0632819483 | -0.5313840757 | 0.000000 |
| 766 | -1.0632819483 | -0.5313840757 | 0.000000 |
| 767 | -1.0632819483 | -0.5313840757 | 0.000000 |
| 768 | -1.0632819483 | -0.5313840757 | 0.000000 |
| 769 | -1.0632819483 | -0.5313840757 | 0.000000 |
| 770 | -1.0632819483 | -0.5313840757 | 0.000000 |
| 771 | -1.0632819483 | -0.5313840757 | 0.000000 |
| 772 | -1.0632819483 | -0.5313840757 | 0.000000 |
| 773 | -1.0632819483 | -0.5313840757 | 0.000000 |
| 774 | -1.0632819483 | -0.5313840757 | 0.000000 |
| 775 | -1.0632819483 | -0.5313840757 | 0.000000 |
| 776 | -1.0632819483 | -0.5313840757 | 0.000000 |
| 777 | -1.0632819483 | -0.5313840757 | 0.000000 |
| 778 | -1.0632819483 | -0.5313840756 | 0.000000 |
| 779 | -1.0632819483 | -0.5313840756 | 0.000000 |
| 780 | -1.0632819483 | -0.5313840756 | 0.000000 |
| 781 | -1.0632819483 | -0.5313840756 | 0.000000 |
| 782 | -1.0632819483 | -0.5313840756 | 0.000000 |
| 783 | -1.0632819483 | -0.5313840756 | 0.000000 |
| 784 | -1.0632819483 | -0.5313840756 | 0.000000 |
| 785 | -1.0632819483 | -0.5313840756 | 0.000000 |
| 786 | -1.0632819483 | -0.5313840756 | 0.000000 |
| 787 | -1.0632819483 | -0.5313840756 | 0.000000 |
| 788 | -1.0632819483 | -0.5313840756 | 0.000000 |
| 789 | -1.0632819483 | -0.5313840756 | 0.000000 |
| 790 | -1.0632819483 | -0.5313840756 | 0.000000 |
| 791 | -1.0632819483 | -0.5313840756 | 0.000000 |
| 792 | -1.0632819483 | -0.5313840756 | 0.000000 |
| 793 | -1.0632819483 | -0.5313840756 | 0.000000 |
----------------------------------------------------------
-------------------------------------------------
Summary
-------------------------------------------------
One-electron energy: -2.0356470325 au
One-electron a energy: -1.0178235162 au
One-electron b energy: -1.0178235162 au
Kinetic energy: 0.8213271488 au
Kinetic a energy: 0.4106635744 au
Kinetic b energy: 0.4106635744 au
Potential energy: -2.8569741813 au
Potential a energy: -1.4284870907 au
Potential b energy: -1.4284870907 au
-------------------------------------------------
Two-electron energy: 0.5313840753 au
Two-electron aa energy: -0.0000000000 au
Two-electron ab energy: 0.5313840753 au
Two-electron bb energy: -0.0000000000 au
Hartree energy: 1.0627681509 au
Hartree aa energy: 0.2656920378 au
Hartree ab energy: 0.5313840753 au
Hartree bb energy: 0.2656920378 au
Exchange energy: -0.5313840756 au
Exchange a energy: -0.2656920378 au
Exchange b energy: -0.2656920378 au
-------------------------------------------------
Electronic energy: -1.5042629572 au
Nuclear repulsion: 0.4409810089 au
UHF energy: -1.0632819483 au
-------------------------------------------------
UHF HOMO a energy: -13.236691 eV
UHF LUMO a energy: 2.111540 eV
UHF HOMOa-LUMOa gap: 15.348232 eV
-------------------------------------------------
UHF HOMO b energy: -13.236691 eV
UHF LUMO b energy: 2.111540 eV
UHF HOMOb-LUMOb gap : 15.348232 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 0.67308741 -0.55127115 -0.10429000 0.19947726 0.00000000
2 -0.02625076 -0.03883528 -0.20063694 -0.25396427 0.00000000
3 -0.06205492 0.48430070 1.76853567 1.99983672 0.00000000
4 -0.03575809 -1.31381751 -1.14614615 -2.49707877 0.00000000
5 0.00000000 0.00000000 0.00000000 0.00000000 0.47246428
6 0.00000000 0.00000000 0.00000000 0.00000000 -0.03310161
7 0.00635093 -0.02585392 0.03487860 -0.13620962 0.00000000
8 0.00000000 0.00000000 0.00000000 0.00000000 -1.70187510
9 0.00000000 0.00000000 0.00000000 0.00000000 0.11923611
10 -0.00736488 0.11430823 -0.11368222 0.49079863 0.00000000
11 0.00000000 0.00000000 0.00000000 0.00000000 0.88272484
12 0.00000000 0.00000000 0.00000000 0.00000000 -0.06184512
13 0.02727750 -0.02351644 0.04788447 -0.35415382 0.00000000
14 0.00101169 -0.00465298 -0.01688032 -0.01340697 0.00000000
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
16 0.00000000 0.00000000 0.00000000 0.00000000 0.00496331
17 0.00101169 -0.00465298 -0.01688032 -0.01340697 0.00000000
18 0.00000000 0.00000000 0.00000000 0.00000000 -0.00034774
19 0.00175799 -0.00458958 -0.01572397 -0.01356889 0.00000000
20 -0.00013636 -0.05236893 -0.20462535 -0.20259094 0.00000000
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
22 0.00000000 0.00000000 0.00000000 0.00000000 -0.01219589
23 -0.00013636 -0.05236893 -0.20462535 -0.20259094 0.00000000
24 0.00000000 0.00000000 0.00000000 0.00000000 0.00085446
25 0.00475528 -0.05962582 -0.18772839 -0.24367944 0.00000000
26 0.00000000 0.00000000 0.00000000 0.00000000 0.68565132
27 0.00000000 0.00000000 0.00000000 0.00000000 -0.02148317
28 0.00277395 -0.01828325 0.01871316 -0.08634475 0.00000000
29 0.00000000 0.00000000 0.00000000 0.00000000 0.30663259
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
31 0.00000000 0.00000000 0.00000000 0.00000000 0.31331641
32 0.00000000 0.00000000 0.00000000 0.00000000 -0.04803784
33 0.00277395 -0.01828325 0.01871316 -0.08634475 0.00000000
34 0.00000000 0.00000000 0.00000000 0.00000000 -0.02195145
35 0.00690907 -0.04718961 0.05140243 -0.21763526 0.00000000
36 0.67311355 0.55125566 -0.10428908 -0.19947682 0.00000000
37 -0.02624995 0.03883503 -0.20064073 0.25395618 0.00000000
38 -0.06205175 -0.48427888 1.76857728 -1.99978813 0.00000000
39 -0.03575487 1.31380065 -1.14621579 2.49705443 0.00000000
40 0.00000000 0.00000000 0.00000000 0.00000000 0.47246787
41 0.00000000 0.00000000 0.00000000 0.00000000 -0.03310186
42 -0.00635078 -0.02585309 -0.03487609 -0.13621207 0.00000000
43 0.00000000 0.00000000 0.00000000 0.00000000 -1.70188761
44 0.00000000 0.00000000 0.00000000 0.00000000 0.11923699
45 0.00736490 0.11430585 0.11367280 0.49080660 0.00000000
46 0.00000000 0.00000000 0.00000000 0.00000000 0.88273539
47 0.00000000 0.00000000 0.00000000 0.00000000 -0.06184586
48 -0.02727717 -0.02351327 -0.04787953 -0.35415910 0.00000000
49 0.00101168 0.00465274 -0.01688063 0.01340654 0.00000000
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
51 0.00000000 0.00000000 0.00000000 0.00000000 -0.00496327
52 0.00101168 0.00465274 -0.01688063 0.01340654 0.00000000
53 0.00000000 0.00000000 0.00000000 0.00000000 0.00034773
54 0.00175796 0.00458933 -0.01572429 0.01356851 0.00000000
55 -0.00013637 0.05236683 -0.20462944 0.20258484 0.00000000
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
57 0.00000000 0.00000000 0.00000000 0.00000000 0.01219578
58 -0.00013637 0.05236683 -0.20462944 0.20258484 0.00000000
59 0.00000000 0.00000000 0.00000000 0.00000000 -0.00085446
60 0.00475527 0.05962370 -0.18773317 0.24367399 0.00000000
61 0.00000000 0.00000000 0.00000000 0.00000000 0.68565646
62 0.00000000 0.00000000 0.00000000 0.00000000 -0.02148333
63 -0.00277391 -0.01828273 -0.01871153 -0.08634618 0.00000000
64 0.00000000 0.00000000 0.00000000 0.00000000 0.30663489
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
66 0.00000000 0.00000000 0.00000000 0.00000000 0.31331870
67 0.00000000 0.00000000 0.00000000 0.00000000 -0.04803820
68 -0.00277391 -0.01828273 -0.01871153 -0.08634618 0.00000000
69 0.00000000 0.00000000 0.00000000 0.00000000 -0.02195161
70 -0.00690901 -0.04718853 -0.05139833 -0.21763875 0.00000000
6 7 8 9 10
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2 0.00000000 0.09494370 0.00000000 0.00000000 -0.19230067
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56 57 58 59 60
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59 -0.46730955 -0.54990530 0.00000000 0.00000000 0.00000000
60 0.00000000 0.00000000 -3.60588471 0.45278728 -2.70221701
61 0.15725728 -0.13363724 0.00000000 0.00000000 0.00000000
62 0.05976439 0.07032759 0.00000000 0.00000000 0.00000000
63 0.00000000 0.00000000 -1.59511357 1.18786799 -3.51299745
64 0.07032759 -0.05976439 0.00000000 0.00000000 0.00000000
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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67 0.13363724 0.15725728 0.00000000 0.00000000 0.00000000
68 0.00000000 0.00000000 -1.59511357 1.18786799 -3.51299745
69 0.07864297 0.09254291 0.00000000 0.00000000 0.00000000
70 0.00000000 0.00000000 -1.96995762 1.51844831 -6.11812660
61 62 63 64 65
1 -8.14246626 0.00000000 0.00000000 -6.42898746 0.00000000
2 0.38203115 0.00000000 0.00000000 1.58111896 0.00000000
3 5.76987046 0.00000000 -0.00000000 4.02887727 0.00000000
4 2.01825010 0.00000000 0.00000000 1.77256805 0.00000000
5 0.00000000 -0.09319760 0.90265743 0.00000000 0.01685250
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7 2.97890234 0.00000000 0.00000000 1.15293736 0.00000000
8 -0.00000000 0.63358717 -6.13655444 0.00000000 -0.10837284
9 0.00000000 -6.13655444 -0.63358717 0.00000000 6.65792076
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13 -0.05875496 0.00000000 0.00000000 0.39855040 0.00000000
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19 0.21214555 0.00000000 0.00000000 0.33730096 0.00000000
20 -0.72840220 0.00000000 0.00000000 -0.36005492 0.00000000
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
22 0.00000000 -0.00295034 0.02857524 0.00000000 0.00098425
23 -0.72840220 0.00000000 0.00000000 -0.36005492 0.00000000
24 0.00000000 0.02857524 0.00295034 0.00000000 -0.06046795
25 -3.22760016 0.00000000 0.00000000 -0.56030279 0.00000000
26 0.00000000 -0.36136693 3.49998857 0.00000000 0.05899145
27 0.00000000 1.56524247 0.16160821 0.00000000 -1.62077311
28 2.28813284 0.00000000 0.00000000 1.62428175 0.00000000
29 0.00000000 -0.16160821 1.56524247 0.00000000 0.02638178
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
31 0.00000000 -0.15602678 1.51118406 0.00000000 0.02938316
32 0.00000000 3.49998857 0.36136693 0.00000000 -3.62415885
33 2.28813284 0.00000000 0.00000000 1.62428175 0.00000000
34 0.00000000 1.51118406 0.15602678 0.00000000 -1.80516399
35 3.61455739 0.00000000 0.00000000 3.01023767 0.00000000
36 8.14255833 -0.00000000 -0.00000000 -6.42888110 0.00000000
37 -0.38205509 0.00000000 0.00000000 1.58111567 0.00000000
38 -5.76992779 0.00000000 0.00000000 4.02880260 0.00000000
39 -2.01827545 0.00000000 0.00000000 1.77254163 0.00000000
40 0.00000000 -0.09319851 0.90266617 0.00000000 -0.01685238
41 0.00000000 0.90266617 0.09319851 0.00000000 1.03533159
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45 -11.49103494 0.00000000 0.00000000 5.89188110 0.00000000
46 0.00000000 -0.04309038 0.41734818 0.00000000 -0.00977777
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48 -0.05875020 0.00000000 0.00000000 -0.39855172 0.00000000
49 -0.53829162 0.00000000 0.00000000 0.31945162 0.00000000
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
51 0.00000000 -0.00286341 0.02773328 0.00000000 0.00041835
52 -0.53829162 0.00000000 0.00000000 0.31945162 0.00000000
53 0.00000000 0.02773328 0.00286341 0.00000000 -0.02570141
54 -0.21215229 0.00000000 0.00000000 0.33729876 0.00000000
55 0.72840658 0.00000000 0.00000000 -0.36004531 0.00000000
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
57 0.00000000 0.00295040 -0.02857581 0.00000000 0.00098425
58 0.72840658 0.00000000 0.00000000 -0.36004531 0.00000000
59 0.00000000 -0.02857581 -0.00295040 0.00000000 -0.06046774
60 3.22760998 0.00000000 0.00000000 -0.56025616 0.00000000
61 0.00000000 -0.36137001 3.50001834 0.00000000 -0.05899099
62 0.00000000 1.56525579 0.16160958 0.00000000 1.62076056
63 2.28815605 0.00000000 0.00000000 -1.62424761 0.00000000
64 0.00000000 -0.16160958 1.56525579 0.00000000 -0.02638157
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
66 0.00000000 -0.15602834 1.51119912 0.00000000 -0.02938296
67 0.00000000 3.50001834 0.36137001 0.00000000 3.62413079
68 2.28815605 0.00000000 0.00000000 -1.62424761 0.00000000
69 0.00000000 1.51119912 0.15602834 0.00000000 1.80515186
70 3.61459800 0.00000000 0.00000000 -3.01018427 0.00000000
66 67 68 69 70
1 0.00000000 6.83098333 -0.16038620 -54.67834740 -58.57612204
2 0.00000000 -1.86244422 0.26633476 26.72203893 27.89365903
3 0.00000000 -4.29793847 0.74927069 31.95876736 35.92897966
4 0.00000000 -1.84174286 0.33219369 15.50338822 16.25449599
5 1.03533857 0.00000000 0.00000000 0.00000000 0.00000000
6 0.01685250 0.00000000 0.00000000 0.00000000 0.00000000
7 0.00000000 0.08433138 -1.55037854 0.11455584 0.65099235
8 -6.65792076 0.00000000 0.00000000 0.00000000 0.00000000
9 -0.10837284 0.00000000 0.00000000 0.00000000 0.00000000
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11 0.60070365 0.00000000 0.00000000 0.00000000 0.00000000
12 0.00977782 0.00000000 0.00000000 0.00000000 0.00000000
13 0.00000000 0.39757948 1.34363281 -0.04781763 0.97965565
14 0.00000000 -0.06004534 0.15955075 -3.53158149 -3.74192450
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16 0.02570123 0.00000000 0.00000000 0.00000000 0.00000000
17 0.00000000 -0.06004534 0.15955075 -3.53158149 -3.74192450
18 0.00041835 0.00000000 0.00000000 0.00000000 0.00000000
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20 0.00000000 0.20805835 0.15995485 -3.27255117 -3.65260931
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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23 0.00000000 0.20805835 0.15995485 -3.27255117 -3.65260931
24 0.00098425 0.00000000 0.00000000 0.00000000 0.00000000
25 0.00000000 0.86863934 2.97449557 -3.35209177 -3.33533820
26 3.62415885 0.00000000 0.00000000 0.00000000 0.00000000
27 0.02638178 0.00000000 0.00000000 0.00000000 0.00000000
28 0.00000000 0.42847388 -0.74129571 0.17319070 0.45585181
29 1.62077311 0.00000000 0.00000000 0.00000000 0.00000000
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
31 1.80516399 0.00000000 0.00000000 0.00000000 0.00000000
32 0.05899145 0.00000000 0.00000000 0.00000000 0.00000000
33 0.00000000 0.42847388 -0.74129571 0.17319070 0.45585181
34 0.02938316 0.00000000 0.00000000 0.00000000 0.00000000
35 0.00000000 1.70553270 0.69952510 0.07242667 1.68352437
36 0.00000000 6.83096690 0.16038320 -54.67835736 58.57611258
37 0.00000000 -1.86244219 -0.26633402 26.72204370 -27.89365444
38 0.00000000 -4.29792756 -0.74926890 31.95877349 -35.92897414
39 0.00000000 -1.84173893 -0.33219286 15.50339098 -16.25449331
40 -1.03533159 0.00000000 0.00000000 0.00000000 0.00000000
41 -0.01685238 0.00000000 0.00000000 0.00000000 0.00000000
42 0.00000000 -0.08433302 -1.55037879 -0.11455595 0.65099233
43 6.65787168 0.00000000 0.00000000 0.00000000 0.00000000
44 0.10837204 0.00000000 0.00000000 0.00000000 0.00000000
45 0.00000000 2.52386283 4.21917070 0.28047172 -2.70160583
46 -0.60070033 0.00000000 0.00000000 0.00000000 0.00000000
47 -0.00977777 0.00000000 0.00000000 0.00000000 0.00000000
48 0.00000000 -0.39757873 1.34363270 0.04781746 0.97965567
49 0.00000000 -0.06004441 -0.15955067 -3.53158214 3.74192389
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
51 0.02570141 0.00000000 0.00000000 0.00000000 0.00000000
52 0.00000000 -0.06004441 -0.15955067 -3.53158214 3.74192389
53 0.00041835 0.00000000 0.00000000 0.00000000 0.00000000
54 0.00000000 -0.75288208 -0.86513205 -3.57648650 3.50194653
55 0.00000000 0.20805726 -0.15995495 -3.27255180 3.65260876
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
57 0.06046774 0.00000000 0.00000000 0.00000000 0.00000000
58 0.00000000 0.20805726 -0.15995495 -3.27255180 3.65260876
59 0.00098425 0.00000000 0.00000000 0.00000000 0.00000000
60 0.00000000 0.86863594 -2.97449581 -3.35209233 3.33533762
61 -3.62413079 0.00000000 0.00000000 0.00000000 0.00000000
62 -0.02638157 0.00000000 0.00000000 0.00000000 0.00000000
63 0.00000000 -0.42847428 -0.74129627 -0.17319077 0.45585178
64 -1.62076056 0.00000000 0.00000000 0.00000000 0.00000000
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
66 -1.80515186 0.00000000 0.00000000 0.00000000 0.00000000
67 -0.05899099 0.00000000 0.00000000 0.00000000 0.00000000
68 0.00000000 -0.42847428 -0.74129627 -0.17319077 0.45585178
69 -0.02938296 0.00000000 0.00000000 0.00000000 0.00000000
70 0.00000000 -1.70553248 0.69952394 -0.07242697 1.68352437
-----------------------------------------
UHF spin-down orbital coefficients
-----------------------------------------
1 2 3 4 5
1 -0.67311355 -0.55125566 0.10428908 -0.19947682 0.00000000
2 0.02624995 -0.03883503 0.20064073 0.25395618 0.00000000
3 0.06205175 0.48427888 -1.76857728 -1.99978813 0.00000000
4 0.03575487 -1.31380065 1.14621579 2.49705443 0.00000000
5 0.00000000 0.00000000 0.00000000 0.00000000 -0.47293275
6 0.00000000 0.00000000 0.00000000 0.00000000 0.02561714
7 -0.00635078 -0.02585309 -0.03487609 0.13621207 0.00000000
8 0.00000000 0.00000000 0.00000000 0.00000000 1.70356216
9 0.00000000 0.00000000 0.00000000 0.00000000 -0.09227609
10 0.00736490 0.11430585 0.11367280 -0.49080660 0.00000000
11 0.00000000 0.00000000 0.00000000 0.00000000 -0.88360394
12 0.00000000 0.00000000 0.00000000 0.00000000 0.04786178
13 -0.02727717 -0.02351327 -0.04787953 0.35415910 0.00000000
14 -0.00101168 -0.00465274 0.01688063 0.01340654 0.00000000
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
16 0.00000000 0.00000000 0.00000000 0.00000000 -0.00496815
17 -0.00101168 -0.00465274 0.01688063 0.01340654 0.00000000
18 0.00000000 0.00000000 0.00000000 0.00000000 0.00026911
19 -0.00175796 -0.00458933 0.01572429 0.01356851 0.00000000
20 0.00013637 -0.05236683 0.20462944 0.20258484 0.00000000
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
22 0.00000000 0.00000000 0.00000000 0.00000000 0.01220778
23 0.00013637 -0.05236683 0.20462944 0.20258484 0.00000000
24 0.00000000 0.00000000 0.00000000 0.00000000 -0.00066125
25 -0.00475527 -0.05962370 0.18773317 0.24367399 0.00000000
26 0.00000000 0.00000000 0.00000000 0.00000000 -0.68633110
27 0.00000000 0.00000000 0.00000000 0.00000000 0.01662570
28 -0.00277391 -0.01828273 -0.01871153 0.08634618 0.00000000
29 0.00000000 0.00000000 0.00000000 0.00000000 -0.30693660
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
31 0.00000000 0.00000000 0.00000000 0.00000000 -0.31362698
32 0.00000000 0.00000000 0.00000000 0.00000000 0.03717619
33 -0.00277391 -0.01828273 -0.01871153 0.08634618 0.00000000
34 0.00000000 0.00000000 0.00000000 0.00000000 0.01698809
35 -0.00690901 -0.04718853 -0.05139833 0.21763875 0.00000000
36 -0.67308741 0.55127115 0.10429000 0.19947726 0.00000000
37 0.02625076 0.03883528 0.20063694 -0.25396427 0.00000000
38 0.06205492 -0.48430070 -1.76853567 1.99983672 0.00000000
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41 0.00000000 0.00000000 0.00000000 0.00000000 0.02561694
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45 -0.00736488 0.11430823 -0.11368222 -0.49079863 0.00000000
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47 0.00000000 0.00000000 0.00000000 0.00000000 0.04786121
48 0.02727750 -0.02351644 0.04788447 0.35415382 0.00000000
49 -0.00101169 0.00465298 0.01688032 -0.01340697 0.00000000
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
51 0.00000000 0.00000000 0.00000000 0.00000000 0.00496819
52 -0.00101169 0.00465298 0.01688032 -0.01340697 0.00000000
53 0.00000000 0.00000000 0.00000000 0.00000000 -0.00026911
54 -0.00175799 0.00458958 0.01572397 -0.01356889 0.00000000
55 0.00013636 0.05236893 0.20462535 -0.20259094 0.00000000
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
57 0.00000000 0.00000000 0.00000000 0.00000000 -0.01220789
58 0.00013636 0.05236893 0.20462535 -0.20259094 0.00000000
59 0.00000000 0.00000000 0.00000000 0.00000000 0.00066126
60 -0.00475528 0.05962582 0.18772839 -0.24367944 0.00000000
61 0.00000000 0.00000000 0.00000000 0.00000000 -0.68632596
62 0.00000000 0.00000000 0.00000000 0.00000000 0.01662557
63 0.00277395 -0.01828325 0.01871316 0.08634475 0.00000000
64 0.00000000 0.00000000 0.00000000 0.00000000 -0.30693430
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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67 0.00000000 0.00000000 0.00000000 0.00000000 0.03717591
68 0.00277395 -0.01828325 0.01871316 0.08634475 0.00000000
69 0.00000000 0.00000000 0.00000000 0.00000000 0.01698797
70 0.00690907 -0.04718961 0.05140243 0.21763526 0.00000000
6 7 8 9 10
1 0.00000000 -0.17259664 0.00000000 0.00000000 -0.43072282
2 0.00000000 -0.09494217 0.00000000 0.00000000 0.19229202
3 0.00000000 1.15589270 0.00000000 0.00000000 -3.39317517
4 0.00000000 -0.40409025 0.00000000 0.00000000 -1.03527117
5 0.02561714 0.00000000 -0.30972956 0.55873208 0.00000000
6 0.47293275 0.00000000 0.55873208 0.30972956 0.00000000
7 0.00000000 -0.59864262 0.00000000 0.00000000 -0.61854952
8 -0.09227609 0.00000000 1.13288947 -2.04365926 0.00000000
9 -1.70356216 0.00000000 -2.04365926 -1.13288947 0.00000000
10 0.00000000 2.13576520 0.00000000 0.00000000 2.33619730
11 0.04786178 0.00000000 -0.73548107 1.32676023 0.00000000
12 0.88360394 0.00000000 1.32676023 0.73548107 0.00000000
13 0.00000000 -1.20433572 0.00000000 0.00000000 -3.81064874
14 0.00000000 -0.00557184 0.00000000 0.00000000 -0.01413920
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
16 0.00026911 0.00000000 0.00265536 -0.00479010 0.00000000
17 0.00000000 -0.00557184 0.00000000 0.00000000 -0.01413920
18 0.00496815 0.00000000 -0.00479010 -0.00265536 0.00000000
19 0.00000000 -0.01192601 0.00000000 0.00000000 0.02984814
20 0.00000000 -0.08175410 0.00000000 0.00000000 0.13435575
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
22 -0.00066125 0.00000000 -0.00720623 0.01299958 0.00000000
23 0.00000000 -0.08175410 0.00000000 0.00000000 0.13435575
24 -0.01220778 0.00000000 0.01299958 0.00720623 0.00000000
25 0.00000000 -0.09801985 0.00000000 0.00000000 -0.32574257
26 0.03717619 0.00000000 -0.44910266 0.81015213 0.00000000
27 0.30693660 0.00000000 0.36231105 0.20084482 0.00000000
28 0.00000000 -0.38457346 0.00000000 0.00000000 -0.39052491
29 0.01662570 0.00000000 -0.20084482 0.36231105 0.00000000
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
31 0.01698809 0.00000000 -0.20007225 0.36091739 0.00000000
32 0.68633110 0.00000000 0.81015213 0.44910266 0.00000000
33 0.00000000 -0.38457346 0.00000000 0.00000000 -0.39052491
34 0.31362698 0.00000000 0.36091739 0.20007225 0.00000000
35 0.00000000 -0.85517273 0.00000000 0.00000000 -0.98035220
36 0.00000000 -0.17259346 0.00000000 0.00000000 0.43070786
37 0.00000000 -0.09494370 0.00000000 0.00000000 -0.19230067
38 0.00000000 1.15590836 0.00000000 0.00000000 3.39321192
39 0.00000000 -0.40409265 0.00000000 0.00000000 1.03526792
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33 0.00000000 0.00000000 -1.59511357 1.18786799 -3.51299745
34 0.10125103 -0.06706069 0.00000000 0.00000000 0.00000000
35 0.00000000 0.00000000 -1.96995762 1.51844831 -6.11812660
36 0.00000000 0.00000000 0.52659249 4.27589803 3.90885163
37 0.00000000 0.00000000 -1.38331742 -0.45777287 -2.04430216
38 0.00000000 0.00000000 -2.93387854 -3.24105399 -3.44238401
39 0.00000000 0.00000000 -0.27344042 -1.10768582 -0.81866401
40 -0.03841354 -0.05799838 0.00000000 0.00000000 0.00000000
41 -0.05799838 0.03841354 0.00000000 0.00000000 0.00000000
42 0.00000000 0.00000000 -2.56584289 -0.91028442 -3.78129587
43 0.21687824 0.32745184 0.00000000 0.00000000 0.00000000
44 0.32745184 -0.21687824 0.00000000 0.00000000 0.00000000
45 0.00000000 0.00000000 8.71190538 3.47142807 16.28059646
46 -0.18790938 -0.28371344 0.00000000 0.00000000 0.00000000
47 -0.28371344 0.18790938 0.00000000 0.00000000 0.00000000
48 0.00000000 0.00000000 2.11409539 0.04771160 0.23533434
49 0.00000000 0.00000000 -0.28820731 -0.51983313 -0.18284705
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
51 -0.50072554 -0.75601639 0.00000000 0.00000000 0.00000000
52 0.00000000 0.00000000 -0.28820731 -0.51983313 -0.18284705
53 -0.75601639 0.50072554 0.00000000 0.00000000 0.00000000
54 0.00000000 0.00000000 0.89198771 0.70646325 -0.02115447
55 0.00000000 0.00000000 0.42638759 0.72719400 0.29245277
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
57 0.39848853 0.60165466 0.00000000 0.00000000 0.00000000
58 0.00000000 0.00000000 0.42638759 0.72719400 0.29245277
59 0.60165466 -0.39848853 0.00000000 0.00000000 0.00000000
60 0.00000000 0.00000000 -3.60588358 -0.45279301 -2.70221832
61 -0.11395383 -0.17205226 0.00000000 0.00000000 0.00000000
62 -0.07694411 0.05096170 0.00000000 0.00000000 0.00000000
63 0.00000000 0.00000000 -1.59511220 -1.18786712 -3.51299738
64 -0.05096170 -0.07694411 0.00000000 0.00000000 0.00000000
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
66 -0.06706145 -0.10125218 0.00000000 0.00000000 0.00000000
67 -0.17205226 0.11395383 0.00000000 0.00000000 0.00000000
68 0.00000000 0.00000000 -1.59511220 -1.18786712 -3.51299738
69 -0.10125218 0.06706145 0.00000000 0.00000000 0.00000000
70 0.00000000 0.00000000 -1.96995699 -1.51844460 -6.11812396
61 62 63 64 65
1 8.14255833 0.00000000 -0.00000000 -6.42888110 0.00000000
2 -0.38205509 0.00000000 0.00000000 1.58111567 0.00000000
3 -5.76992779 0.00000000 0.00000000 4.02880260 0.00000000
4 -2.01827545 0.00000000 0.00000000 1.77254163 0.00000000
5 0.00000000 -0.08988974 -0.90300167 0.00000000 0.00486978
6 0.00000000 0.90300167 -0.08988974 0.00000000 -1.03545729
7 -2.97891930 0.00000000 0.00000000 1.15289379 0.00000000
8 0.00000000 0.61109882 6.13889017 0.00000000 -0.03131593
9 0.00000000 -6.13889017 0.61109882 0.00000000 6.65867998
10 11.49103494 0.00000000 -0.00000000 -5.89188110 0.00000000
11 0.00000000 -0.04156057 -0.41750330 0.00000000 0.00282545
12 0.00000000 0.41750330 -0.04156057 0.00000000 -0.60077326
13 0.05875020 0.00000000 0.00000000 0.39855172 0.00000000
14 -0.53829162 0.00000000 0.00000000 0.31945162 0.00000000
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
16 0.00000000 0.00276175 0.02774359 0.00000000 0.00012089
17 -0.53829162 0.00000000 0.00000000 0.31945162 0.00000000
18 0.00000000 -0.02774359 0.00276175 0.00000000 -0.02570453
19 -0.21215229 0.00000000 0.00000000 0.33729876 0.00000000
20 0.72840658 0.00000000 0.00000000 -0.36004531 0.00000000
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
22 0.00000000 -0.00284565 -0.02858643 0.00000000 0.00028442
23 0.72840658 0.00000000 0.00000000 -0.36004531 0.00000000
24 0.00000000 0.02858643 -0.00284565 0.00000000 -0.06047508
25 3.22760998 0.00000000 0.00000000 -0.56025615 0.00000000
26 0.00000000 -0.34854053 -3.50131920 0.00000000 0.01704644
27 0.00000000 1.56583755 -0.15587206 0.00000000 -1.62095733
28 -2.28815605 0.00000000 0.00000000 1.62424761 0.00000000
29 0.00000000 -0.15587206 -1.56583755 0.00000000 0.00762340
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
31 0.00000000 -0.15048897 -1.51176079 0.00000000 0.00849070
32 0.00000000 3.50131920 -0.34854053 0.00000000 -3.62457078
33 -2.28815605 0.00000000 0.00000000 1.62424761 0.00000000
34 0.00000000 1.51176079 -0.15048897 0.00000000 -1.80537102
35 -3.61459800 0.00000000 0.00000000 3.01018427 0.00000000
36 -8.14246626 -0.00000000 0.00000000 -6.42898746 0.00000000
37 0.38203115 0.00000000 0.00000000 1.58111896 0.00000000
38 5.76987046 0.00000000 -0.00000000 4.02887727 0.00000000
39 2.01825010 0.00000000 0.00000000 1.77256805 0.00000000
40 0.00000000 -0.08988887 -0.90299292 0.00000000 -0.00486981
41 0.00000000 0.90299292 -0.08988887 0.00000000 1.03546427
42 -2.97890234 0.00000000 0.00000000 -1.15293736 0.00000000
43 0.00000000 0.61109335 6.13883523 0.00000000 0.03131616
44 0.00000000 -6.13883523 0.61109335 0.00000000 -6.65872907
45 11.49095345 0.00000000 -0.00000000 5.89205098 0.00000000
46 0.00000000 -0.04156007 -0.41749830 0.00000000 -0.00282547
47 0.00000000 0.41749830 -0.04156007 0.00000000 0.60077658
48 0.05875496 0.00000000 0.00000000 -0.39855040 0.00000000
49 0.53828797 0.00000000 0.00000000 0.31945878 0.00000000
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
51 0.00000000 -0.00276178 -0.02774388 0.00000000 0.00012089
52 0.53828797 0.00000000 0.00000000 0.31945878 0.00000000
53 0.00000000 0.02774388 -0.00276178 0.00000000 -0.02570436
54 0.21214555 0.00000000 0.00000000 0.33730096 0.00000000
55 -0.72840220 0.00000000 0.00000000 -0.36005492 0.00000000
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
57 0.00000000 0.00284559 0.02858586 0.00000000 0.00028442
58 -0.72840220 0.00000000 0.00000000 -0.36005492 0.00000000
59 0.00000000 -0.02858586 0.00284559 0.00000000 -0.06047529
60 -3.22760016 0.00000000 0.00000000 -0.56030279 0.00000000
61 0.00000000 -0.34853757 -3.50128942 0.00000000 -0.01704657
62 0.00000000 1.56582423 -0.15587074 0.00000000 1.62096988
63 -2.28813284 0.00000000 0.00000000 -1.62428175 0.00000000
64 0.00000000 -0.15587074 -1.56582423 0.00000000 -0.00762346
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
66 0.00000000 -0.15048747 -1.51174573 0.00000000 -0.00849076
67 0.00000000 3.50128942 -0.34853757 0.00000000 3.62459884
68 -2.28813284 0.00000000 0.00000000 -1.62428175 0.00000000
69 0.00000000 1.51174573 -0.15048747 0.00000000 1.80538315
70 -3.61455739 0.00000000 0.00000000 -3.01023768 0.00000000
66 67 68 69 70
1 0.00000000 6.83096690 -0.16038320 -54.67835736 -58.57611258
2 0.00000000 -1.86244219 0.26633402 26.72204370 27.89365444
3 0.00000000 -4.29792756 0.74926890 31.95877349 35.92897414
4 0.00000000 -1.84173893 0.33219286 15.50339098 16.25449331
5 1.03545729 0.00000000 0.00000000 0.00000000 0.00000000
6 0.00486978 0.00000000 0.00000000 0.00000000 0.00000000
7 0.00000000 0.08433302 -1.55037879 0.11455595 0.65099233
8 -6.65867998 0.00000000 0.00000000 0.00000000 0.00000000
9 -0.03131593 0.00000000 0.00000000 0.00000000 0.00000000
10 0.00000000 -2.52386283 4.21917070 -0.28047172 -2.70160583
11 0.60077326 0.00000000 0.00000000 0.00000000 0.00000000
12 0.00282545 0.00000000 0.00000000 0.00000000 0.00000000
13 0.00000000 0.39757873 1.34363270 -0.04781746 0.97965567
14 0.00000000 -0.06004441 0.15955067 -3.53158214 -3.74192389
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
16 0.02570453 0.00000000 0.00000000 0.00000000 0.00000000
17 0.00000000 -0.06004441 0.15955067 -3.53158214 -3.74192389
18 0.00012089 0.00000000 0.00000000 0.00000000 0.00000000
19 0.00000000 -0.75288208 0.86513205 -3.57648650 -3.50194653
20 0.00000000 0.20805726 0.15995495 -3.27255180 -3.65260876
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
22 0.06047508 0.00000000 0.00000000 0.00000000 0.00000000
23 0.00000000 0.20805726 0.15995495 -3.27255180 -3.65260876
24 0.00028442 0.00000000 0.00000000 0.00000000 0.00000000
25 0.00000000 0.86863594 2.97449581 -3.35209233 -3.33533762
26 3.62457078 0.00000000 0.00000000 0.00000000 0.00000000
27 0.00762340 0.00000000 0.00000000 0.00000000 0.00000000
28 0.00000000 0.42847428 -0.74129627 0.17319077 0.45585178
29 1.62095733 0.00000000 0.00000000 0.00000000 0.00000000
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
31 1.80537102 0.00000000 0.00000000 0.00000000 0.00000000
32 0.01704644 0.00000000 0.00000000 0.00000000 0.00000000
33 0.00000000 0.42847428 -0.74129627 0.17319077 0.45585178
34 0.00849070 0.00000000 0.00000000 0.00000000 0.00000000
35 0.00000000 1.70553248 0.69952394 0.07242697 1.68352437
36 0.00000000 6.83098333 0.16038620 -54.67834740 58.57612204
37 0.00000000 -1.86244422 -0.26633476 26.72203893 -27.89365903
38 0.00000000 -4.29793847 -0.74927069 31.95876736 -35.92897965
39 0.00000000 -1.84174286 -0.33219369 15.50338822 -16.25449599
40 -1.03546427 0.00000000 0.00000000 0.00000000 0.00000000
41 -0.00486981 0.00000000 0.00000000 0.00000000 0.00000000
42 0.00000000 -0.08433138 -1.55037854 -0.11455584 0.65099235
43 6.65872907 0.00000000 0.00000000 0.00000000 0.00000000
44 0.03131616 0.00000000 0.00000000 0.00000000 0.00000000
45 0.00000000 2.52385913 4.21916863 0.28047126 -2.70160586
46 -0.60077658 0.00000000 0.00000000 0.00000000 0.00000000
47 -0.00282547 0.00000000 0.00000000 0.00000000 0.00000000
48 0.00000000 -0.39757948 1.34363281 0.04781763 0.97965565
49 0.00000000 -0.06004534 -0.15955075 -3.53158149 3.74192450
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
51 0.02570436 0.00000000 0.00000000 0.00000000 0.00000000
52 0.00000000 -0.06004534 -0.15955075 -3.53158149 3.74192450
53 0.00012089 0.00000000 0.00000000 0.00000000 0.00000000
54 0.00000000 -0.75288298 -0.86513228 -3.57648590 3.50194713
55 0.00000000 0.20805835 -0.15995485 -3.27255117 3.65260931
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
57 0.06047529 0.00000000 0.00000000 0.00000000 0.00000000
58 0.00000000 0.20805835 -0.15995485 -3.27255117 3.65260931
59 0.00028442 0.00000000 0.00000000 0.00000000 0.00000000
60 0.00000000 0.86863934 -2.97449557 -3.35209177 3.33533820
61 -3.62459884 0.00000000 0.00000000 0.00000000 0.00000000
62 -0.00762346 0.00000000 0.00000000 0.00000000 0.00000000
63 0.00000000 -0.42847388 -0.74129571 -0.17319069 0.45585181
64 -1.62096988 0.00000000 0.00000000 0.00000000 0.00000000
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
66 -1.80538315 0.00000000 0.00000000 0.00000000 0.00000000
67 -0.01704657 0.00000000 0.00000000 0.00000000 0.00000000
68 0.00000000 -0.42847388 -0.74129571 -0.17319069 0.45585181
69 -0.00849076 0.00000000 0.00000000 0.00000000 0.00000000
70 0.00000000 -1.70553270 0.69952510 -0.07242667 1.68352437
---------------------------------------
UHF spin-up orbital energies
---------------------------------------
1
1 -0.48643944
2 0.07759768
3 0.23447388
4 0.36720435
5 0.43687274
6 0.43687274
7 0.65655834
8 0.69347713
9 0.69347713
10 0.99782264
11 1.13811589
12 1.24449794
13 1.72307488
14 1.72307488
15 1.80376024
16 1.92671386
17 1.92671386
18 2.03363956
19 2.03363956
20 2.13698804
21 2.13698804
22 2.33809331
23 2.33809331
24 2.41033418
25 2.87231922
26 2.99176209
27 2.99176209
28 3.13531442
29 3.15548505
30 4.20699509
31 4.38868739
32 4.42345967
33 4.42345967
34 4.58054066
35 4.58054066
36 5.24949412
37 5.63090800
38 5.63090800
39 5.89875056
40 5.89875056
41 5.94378396
42 5.94378396
43 6.21695665
44 6.21695665
45 6.84579401
46 6.90617385
47 6.90617385
48 8.10312719
49 8.10312719
50 8.26355427
51 8.26355427
52 8.38463303
53 8.38463303
54 8.42764802
55 8.42764802
56 8.49153917
57 8.49153917
58 8.64871291
59 9.06512792
60 9.52406083
61 9.66782665
62 9.67820919
63 9.67820919
64 9.76209128
65 9.85506199
66 9.85506199
67 10.31228986
68 11.62039823
69 22.67523597
70 24.98456059
---------------------------------------
UHF spin-down orbital energies
---------------------------------------
1
1 -0.48643944
2 0.07759768
3 0.23447388
4 0.36720435
5 0.43687274
6 0.43687274
7 0.65655834
8 0.69347713
9 0.69347713
10 0.99782264
11 1.13811589
12 1.24449794
13 1.72307488
14 1.72307488
15 1.80376024
16 1.92671386
17 1.92671386
18 2.03363956
19 2.03363956
20 2.13698804
21 2.13698804
22 2.33809331
23 2.33809331
24 2.41033418
25 2.87231922
26 2.99176209
27 2.99176209
28 3.13531442
29 3.15548505
30 4.20699509
31 4.38868739
32 4.42345967
33 4.42345967
34 4.58054066
35 4.58054066
36 5.24949412
37 5.63090800
38 5.63090800
39 5.89875056
40 5.89875056
41 5.94378396
42 5.94378396
43 6.21695665
44 6.21695665
45 6.84579401
46 6.90617385
47 6.90617385
48 8.10312719
49 8.10312719
50 8.26355427
51 8.26355427
52 8.38463303
53 8.38463303
54 8.42764802
55 8.42764802
56 8.49153917
57 8.49153917
58 8.64871291
59 9.06512792
60 9.52406083
61 9.66782665
62 9.67820919
63 9.67820919
64 9.76209128
65 9.85506199
66 9.85506199
67 10.31228986
68 11.62039823
69 22.67523597
70 24.98456059
Total CPU time for UHF = 68.636 seconds
AO to MO transformation... Please be patient
Total CPU time for AO to MO transformation = 15.879 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 | 0.564037 | 15.348232 |
| 2 | 0.651054 | 17.716071 |
| 3 | 0.720913 | 19.617051 |
| 4 | 0.782659 | 21.297249 |
| 5 | 0.853644 | 23.228831 |
| 6 | 0.923312 | 25.124604 |
| 7 | 0.923312 | 25.124604 |
| 8 | 0.996334 | 27.111635 |
| 9 | 1.026638 | 27.936255 |
| 10 | 1.026638 | 27.936255 |
| 11 | 1.142998 | 31.102554 |
| 12 | 1.179917 | 32.107165 |
| 13 | 1.179917 | 32.107165 |
| 14 | 1.205698 | 32.808705 |
| 15 | 1.222094 | 33.254876 |
| 16 | 1.222094 | 33.254876 |
| 17 | 1.484262 | 40.388828 |
| 18 | 1.524885 | 41.494237 |
| 19 | 1.624555 | 44.206402 |
| 20 | 1.716346 | 46.704158 |
-------------------------------------------------------------
*** 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| -13.236691 -13.236691| -0.708934 -0.708934| 0.950907 0.950907| -13.910822 -13.910822|
| 2| 2.111540 2.111540| -0.441522 -0.441522| 0.977060 0.977060| 1.680146 1.680146|
| 3| 6.380359 6.380359| -0.358400 -0.358400| 0.988578 0.988578| 6.026053 6.026053|
| 4| 9.992139 9.992139| -0.818706 -0.818706| 0.964043 0.964043| 9.202871 9.202871|
| 5| 11.887913 11.887913| -0.687367 -0.687367| 0.978647 0.978647| 11.215223 11.215223|
| 6| 11.887913 11.887913| -0.687367 -0.687367| 0.978647 0.978647| 11.215223 11.215223|
| 7| 17.865862 17.865862| -1.781177 -1.781177| 0.677211 0.677211| 16.659630 16.659630|
| 8| 18.870474 18.870474| -0.962361 -0.962361| 0.949929 0.949929| 17.956299 17.956299|
| 9| 18.870474 18.870474| -0.962361 -0.962361| 0.949929 0.949929| 17.956299 17.956299|
| 10| 27.152137 27.152137| -1.160017 -1.160017| 0.883436 0.883436| 26.127337 26.127337|
| 11| 30.969711 30.969711| -1.329756 -1.329756| 0.758779 0.758779| 29.960720 29.960720|
| 12| 33.864514 33.864514| 2.441926 2.441926| 0.102813 0.102813| 34.115576 34.115576|
| 13| 46.887256 46.887256| -0.874938 -0.874938| 0.683729 0.683729| 46.289036 46.289036|
| 14| 46.887256 46.887256| -0.874938 -0.874938| 0.683729 0.683729| 46.289036 46.289036|
| 15| 49.082816 49.082816| -1.639359 -1.639359| 0.736279 0.736279| 47.875791 47.875791|
| 16| 52.428555 52.428555| 1.642835 1.642835| 0.114336 0.114336| 52.616390 52.616390|
| 17| 52.428555 52.428555| 1.642835 1.642835| 0.114336 0.114336| 52.616390 52.616390|
| 18| 55.338151 55.338151| -1.113934 -1.113934| 0.288884 0.288884| 55.016354 55.016354|
| 19| 55.338151 55.338151| -1.113934 -1.113934| 0.288884 0.288884| 55.016354 55.016354|
| 20| 58.150407 58.150407| -1.299196 -1.299196| 0.628842 0.628842| 57.333418 57.333418|
| 21| 58.150407 58.150407| -1.299196 -1.299196| 0.628842 0.628842| 57.333418 57.333418|
| 22| 63.622760 63.622760| -1.893963 -1.893963| 0.852148 0.852148| 62.008822 62.008822|
| 23| 63.622760 63.622760| -1.893963 -1.893963| 0.852148 0.852148| 62.008822 62.008822|
| 24| 65.588534 65.588534| -5.529700 -5.529700| 0.243609 0.243609| 64.241451 64.241451|
| 25| 78.159787 78.159787| -0.314956 -0.314956| 0.287605 0.287605| 78.069204 78.069204|
| 26| 81.409993 81.409993| -3.067374 -3.067374| 0.469610 0.469610| 79.969523 79.969523|
| 27| 81.409993 81.409993| -3.067374 -3.067374| 0.469610 0.469610| 79.969523 79.969523|
| 28| 85.316251 85.316251| 0.604564 0.604564| 0.403558 0.403558| 85.560228 85.560228|
| 29| 85.865122 85.865122| 0.542178 0.542178| 0.480195 0.480195| 86.125473 86.125473|
| 30| 114.478167 114.478167| 1.898912 1.898912| 0.462831 0.462831| 115.357042 115.357042|
| 31| 119.422267 119.422267| -2.067460 -2.067460| 0.181449 0.181449| 119.047129 119.047129|
| 32| 120.368469 120.368469| -0.838134 -0.838134| 0.671585 0.671585| 119.805591 119.805591|
| 33| 120.368469 120.368469| -0.838134 -0.838134| 0.671585 0.671585| 119.805591 119.805591|
| 34| 124.642860 124.642860| -1.850208 -1.850208| 0.654863 0.654863| 123.431227 123.431227|
| 35| 124.642860 124.642860| -1.850208 -1.850208| 0.654863 0.654863| 123.431227 123.431227|
| 36| 142.846011 142.846011| -3.248708 -3.248708| 0.408501 0.408501| 141.518911 141.518911|
| 37| 153.224811 153.224811| 0.963232 0.963232| 0.182441 0.182441| 153.400544 153.400544|
| 38| 153.224811 153.224811| 0.963232 0.963232| 0.182441 0.182441| 153.400544 153.400544|
| 39| 160.513179 160.513179| -0.855326 -0.855326| 0.669898 0.669898| 159.940197 159.940197|
| 40| 160.513179 160.513179| -0.855326 -0.855326| 0.669898 0.669898| 159.940197 159.940197|
| 41| 161.738600 161.738600| -1.186996 -1.186996| 0.890125 0.890125| 160.682025 160.682025|
| 42| 161.738600 161.738600| -1.186996 -1.186996| 0.890125 0.890125| 160.682025 160.682025|
| 43| 169.172007 169.172007| -2.100173 -2.100173| 0.881875 0.881875| 167.319917 167.319917|
| 44| 169.172007 169.172007| -2.100173 -2.100173| 0.881875 0.881875| 167.319917 167.319917|
| 45| 186.283543 186.283543| 1.316039 1.316039| 0.172601 0.172601| 186.510693 186.510693|
| 46| 187.926562 187.926562| 1.431273 1.431273| 0.398375 0.398375| 188.496745 188.496745|
| 47| 187.926562 187.926562| 1.431273 1.431273| 0.398375 0.398375| 188.496745 188.496745|
| 48| 220.497322 220.497322| -2.547885 -2.547885| 0.132202 0.132202| 220.160486 220.160486|
| 49| 220.497322 220.497322| -2.547885 -2.547885| 0.132202 0.132202| 220.160486 220.160486|
| 50| 224.862765 224.862765| -3.695548 -3.695548| 0.779011 0.779011| 221.983891 221.983891|
| 51| 224.862765 224.862765| -3.695548 -3.695548| 0.779011 0.779011| 221.983891 221.983891|
| 52| 228.157486 228.157486| -2.217446 -2.217446| 0.716067 0.716067| 226.569646 226.569646|
| 53| 228.157486 228.157486| -2.217446 -2.217446| 0.716067 0.716067| 226.569646 226.569646|
| 54| 229.327983 229.327983| -0.565137 -0.565137| 0.911660 0.911660| 228.812771 228.812771|
| 55| 229.327983 229.327983| -0.565137 -0.565137| 0.911660 0.911660| 228.812771 228.812771|
| 56| 231.066550 231.066550| -3.134130 -3.134130| 0.840727 0.840727| 228.431604 228.431604|
| 57| 231.066550 231.066550| -3.134130 -3.134130| 0.840727 0.840727| 228.431604 228.431604|
| 58| 235.343466 235.343466| -4.294316 -4.294316| 0.111664 0.111664| 234.863944 234.863944|
| 59| 246.674695 246.674695| -3.097556 -3.097556| 0.816966 0.816966| 244.144096 244.144096|
| 60| 259.162896 259.162896| -2.694816 -2.694816| 0.267129 0.267129| 258.443032 258.443032|
| 61| 263.074963 263.074963| -3.560411 -3.560411| 0.297302 0.297302| 262.016446 262.016446|
| 62| 263.357486 263.357486| -2.445656 -2.445656| 0.861447 0.861447| 261.250684 261.250684|
| 63| 263.357486 263.357486| -2.445656 -2.445656| 0.861447 0.861447| 261.250684 261.250684|
| 64| 265.640034 265.640034| -3.540365 -3.540365| 0.265221 0.265221| 264.701056 264.701056|
| 65| 268.169896 268.169896| -3.122710 -3.122710| 0.847625 0.847625| 265.523008 265.523008|
| 66| 268.169896 268.169896| -3.122710 -3.122710| 0.847625 0.847625| 265.523008 265.523008|
| 67| 280.611700 280.611700| -13.989957 -13.989957| 0.024693 0.024693| 280.266249 280.266249|
| 68| 316.207142 316.207142| 5.046025 5.046025| 0.166202 0.166202| 317.045804 317.045804|
| 69| 617.024599 617.024599| -1.047852 -1.047852| 0.967792 0.967792| 616.010496 616.010496|
| 70| 679.864523 679.864523| 0.315406 0.315406| 0.898516 0.898516| 680.147920 680.147920|
--------------------------------------------------------------------------------------------------------------------------------
UG0W0 HOMO energy: -13.910822 eV
UG0W0 LUMO energy: 1.680146 eV
UG0W0 HOMO-LUMO gap : 15.590968 eV
--------------------------------------------------------------------------------------------------------------------------------
RPA@UG0W0 total energy : -1.122268 au
RPA@UG0W0 correlation energy: -0.058986 au
GM@UG0W0 total energy : -1.171400 au
GM@UG0W0 correlation energy: -0.108118 au
--------------------------------------------------------------------------------------------------------------------------------
-------------------------------------------------------------
BSE@UGW calculation: spin-conserved manifold
-------------------------------------------------------------
| State | Excitation energy (au) | Excitation energy (eV) |
-------------------------------------------------------------
| 1 | 0.192413 | 5.235828 |
| 2 | 0.385035 | 10.477329 |
| 3 | 0.445854 | 12.132310 |
| 4 | 0.528179 | 14.372488 |
| 5 | 0.538652 | 14.657456 |
| 6 | 0.538652 | 14.657456 |
| 7 | 0.546480 | 14.870477 |
| 8 | 0.655595 | 17.839636 |
| 9 | 0.657993 | 17.904911 |
| 10 | 0.657993 | 17.904911 |
| 11 | 0.767443 | 20.883177 |
| 12 | 0.823474 | 22.407874 |
| 13 | 0.823474 | 22.407874 |
| 14 | 0.837000 | 22.775923 |
| 15 | 0.870455 | 23.686293 |
| 16 | 0.870455 | 23.686293 |
| 17 | 1.139015 | 30.994181 |
| 18 | 1.180311 | 32.117887 |
| 19 | 1.226692 | 33.379989 |
| 20 | 1.318697 | 35.883583 |
-------------------------------------------------------------
---------------------------------------------------------------
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 -1.758060 3.090774 0.793370
3 0.000000 -0.000000 0.000009 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 0.000000 0.000000 -0.685801 0.470323 0.205561
9 -1.280438 0.463688 -0.000000 1.854528 0.813511
10 -0.463688 -1.280438 -0.000000 1.854528 0.813511
11 0.000000 -0.000000 0.000021 0.000000 0.000000
12 -0.000011 0.000003 0.000000 0.000000 0.000000
13 0.000003 0.000011 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 0.036401 0.001325 0.001043
19 -0.000000 0.000000 0.000004 0.000000 0.000000
20 0.000000 -0.000000 -0.000000 0.000000 0.000000
---------------------------------------------------------------
-------------------------------------------------------------
Excitation n. 1: 5.235828 eV f = 0.0000 <S**2> = 2.0000
-------------------------------------------------------------
1A -> 2A = -0.662716
1A -> 4A = 0.242707
1B -> 2B = -0.662716
1B -> 4B = -0.242707
-------------------------------------------------------------
Excitation n. 2: 10.477329 eV f = 0.7934 <S**2> = 0.0000
-------------------------------------------------------------
1A -> 2A = -0.703841
1B -> 2B = 0.703841
-------------------------------------------------------------
Excitation n. 3: 12.132310 eV f = 0.0000 <S**2> = 2.0000
-------------------------------------------------------------
1A -> 3A = 0.702004
1B -> 3B = -0.702004
-------------------------------------------------------------
Excitation n. 4: 14.372488 eV f = 0.0000 <S**2> = 0.0000
-------------------------------------------------------------
1A -> 3A = -0.706912
1B -> 3B = -0.706912
-------------------------------------------------------------
Excitation n. 5: 14.657456 eV f = 0.0000 <S**2> = 2.0000
-------------------------------------------------------------
1A -> 5A = -0.665089
1A -> 6A = -0.236521
1B -> 5B = 0.661261
1B -> 6B = 0.247021
-------------------------------------------------------------
Excitation n. 6: 14.657456 eV f = 0.0000 <S**2> = 2.0000
-------------------------------------------------------------
1A -> 5A = -0.236521
1A -> 6A = 0.665089
1B -> 5B = 0.247021
1B -> 6B = -0.661261
-------------------------------------------------------------
Excitation n. 7: 14.870477 eV f = 0.0000 <S**2> = 2.0000
-------------------------------------------------------------
1A -> 2A = -0.246230
1A -> 4A = -0.658015
1B -> 2B = -0.246230
1B -> 4B = 0.658015
-------------------------------------------------------------
Excitation n. 8: 17.839636 eV f = 0.2056 <S**2> = 0.0000
-------------------------------------------------------------
1A -> 4A = 0.704485
1B -> 4B = 0.704485
-------------------------------------------------------------
Excitation n. 9: 17.904911 eV f = 0.8135 <S**2> = 0.0000
-------------------------------------------------------------
1A -> 5A = -0.680041
1A -> 6A = -0.193705
1B -> 5B = -0.676889
1B -> 6B = -0.204448
-------------------------------------------------------------
Excitation n. 10: 17.904911 eV f = 0.8135 <S**2> = 0.0000
-------------------------------------------------------------
1A -> 5A = -0.193705
1A -> 6A = 0.680041
1B -> 5B = -0.204448
1B -> 6B = 0.676889
-------------------------------------------------------------
Excitation n. 11: 20.883177 eV f = 0.0000 <S**2> = 2.0000
-------------------------------------------------------------
1A -> 7A = -0.702712
1B -> 7B = 0.702712
-------------------------------------------------------------
Excitation n. 12: 22.407874 eV f = 0.0000 <S**2> = 2.0000
-------------------------------------------------------------
1A -> 8A = -0.702723
1B -> 8B = -0.510986
1B -> 9B = 0.487550
-------------------------------------------------------------
Excitation n. 13: 22.407874 eV f = 0.0000 <S**2> = 2.0000
-------------------------------------------------------------
1A -> 9A = -0.702723
1B -> 8B = -0.487550
1B -> 9B = -0.510986
-------------------------------------------------------------
Excitation n. 14: 22.775923 eV f = 0.0000 <S**2> = 0.0000
-------------------------------------------------------------
1A -> 7A = 0.705765
1B -> 7B = 0.705765
-------------------------------------------------------------
Excitation n. 15: 23.686293 eV f = 0.0000 <S**2> = 0.0000
-------------------------------------------------------------
1A -> 8A = -0.687422
1A -> 9A = 0.165126
1B -> 8B = 0.322014
1B -> 9B = -0.629383
-------------------------------------------------------------
Excitation n. 16: 23.686293 eV f = 0.0000 <S**2> = 0.0000
-------------------------------------------------------------
1A -> 8A = -0.165126
1A -> 9A = -0.687422
1B -> 8B = 0.629383
1B -> 9B = 0.322014
-------------------------------------------------------------
Excitation n. 17: 30.994181 eV f = 0.0000 <S**2> = 2.0000
-------------------------------------------------------------
1A -> 10A = -0.702272
1B -> 10B = 0.702272
-------------------------------------------------------------
Excitation n. 18: 32.117887 eV f = 0.0010 <S**2> = 0.0000
-------------------------------------------------------------
1A -> 10A = 0.705156
1B -> 10B = 0.705156
-------------------------------------------------------------
Excitation n. 19: 33.379989 eV f = 0.0000 <S**2> = 2.0000
-------------------------------------------------------------
1A -> 11A = -0.702639
1B -> 11B = 0.702639
-------------------------------------------------------------
Excitation n. 20: 35.883583 eV f = 0.0000 <S**2> = 0.0000
-------------------------------------------------------------
1A -> 11A = 0.705916
1B -> 11B = 0.705916
Thomas-Reiche-Kuhn sum rule = 2.626997
-------------------------------------------------------------------------------
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 = -1.0632819483
-------------------------------------------------------------------------------
Total CPU time for G0W0 = 0.539 seconds
Total CPU time for QuAcK = 86.234 seconds
Reference in New Issue Copy Permalink