210 significant shell pairs computed in 0.000104 seconds 0 Computed Electron repulsion integrals Integrals in parallel in 3.402770 seconds ****************************************************************************************** * QuAcK QuAcK QuAcK * * __ __ __ __ __ __ __ __ __ * * <(o )___ <(o )___ <(o )___ <(o )___ <(o )___ <(o )___ <(o )___ <(o )___ <(o )___ * * ( ._> / ( ._> / ( ._> / ( ._> / ( ._> / ( ._> / ( ._> / ( ._> / ( ._> / * *|--------------------------------------------------------------------------------------|* ****************************************************************************************** ---------------------- Number of atoms 2 ---------------------- ---------------------- Number of spin-up electron 1 Number of spin-down electron 1 Total number of electron 2 ---------------------- ---------------------- Number of core electron 0 Number of Rydberg electron 0 ---------------------- ------------------ Molecular geometry ------------------ Atom n. 1 Z = 1.0000000000 Atom coordinates: 0.0000000000 0.0000000000 0.0000000000 Atom n. 2 Z = 1.0000000000 Atom coordinates: 0.0000000000 0.0000000000 2.1731850443 ------------------ Nuclear repulsion energy = 0.4601540962 ------------------ Gaussian basis set ------------------ Atom n. 1 number of shells 10 ------------------ s-type shell with K = 6 Exponents Contraction 82.6400000000 0.0020060000 12.4100000000 0.0153430000 2.8240000000 0.0755790000 0.7977000000 0.2568750000 0.2581000000 0.4973680000 0.0898900000 0.2961330000 s-type shell with K = 1 Exponents Contraction 0.7977000000 1.0000000000 s-type shell with K = 1 Exponents Contraction 0.2581000000 1.0000000000 s-type shell with K = 1 Exponents Contraction 0.0898900000 1.0000000000 p-type shell with K = 1 Exponents Contraction 2.2920000000 1.0000000000 p-type shell with K = 1 Exponents Contraction 0.8380000000 1.0000000000 p-type shell with K = 1 Exponents Contraction 0.2920000000 1.0000000000 d-type shell with K = 1 Exponents Contraction 2.0620000000 1.0000000000 d-type shell with K = 1 Exponents Contraction 0.6620000000 1.0000000000 f-type shell with K = 1 Exponents Contraction 1.3970000000 1.0000000000 ------------------ Atom n. 2 number of shells 10 ------------------ s-type shell with K = 6 Exponents Contraction 82.6400000000 0.0020060000 12.4100000000 0.0153430000 2.8240000000 0.0755790000 0.7977000000 0.2568750000 0.2581000000 0.4973680000 0.0898900000 0.2961330000 s-type shell with K = 1 Exponents Contraction 0.7977000000 1.0000000000 s-type shell with K = 1 Exponents Contraction 0.2581000000 1.0000000000 s-type shell with K = 1 Exponents Contraction 0.0898900000 1.0000000000 p-type shell with K = 1 Exponents Contraction 2.2920000000 1.0000000000 p-type shell with K = 1 Exponents Contraction 0.8380000000 1.0000000000 p-type shell with K = 1 Exponents Contraction 0.2920000000 1.0000000000 d-type shell with K = 1 Exponents Contraction 2.0620000000 1.0000000000 d-type shell with K = 1 Exponents Contraction 0.6620000000 1.0000000000 f-type shell with K = 1 Exponents Contraction 1.3970000000 1.0000000000 ------------------ Number of shells 20 ------------------ ------------------ Number of basis functions 70 ------------------ Scaling integrals by 1.0000000000000000 Total CPU time for reading integrals = 1.151 seconds Lowdin orthogonalization ************************************************ * Unrestricted Hartree-Fock calculation * ************************************************ ---------------------------------------------------------- | # | E(UHF) | Ex(UHF) | Conv | ---------------------------------------------------------- | 1 | -1.0285205842 | -0.6383196667 | 1.000000 | | 2 | -1.0709032041 | -0.5663372028 | 0.016574 | | 3 | -1.0727251133 | -0.5511793003 | 0.005080 | | 4 | -1.0728676894 | -0.5476017733 | 0.002968 | | 5 | -1.0729218659 | -0.5464931479 | 0.002582 | | 6 | -1.0729657171 | -0.5459586910 | 0.002385 | | 7 | -1.0730043781 | -0.5455844780 | 0.002237 | | 8 | -1.0730387692 | -0.5452732627 | 0.002109 | | 9 | -1.0730694545 | -0.5449992294 | 0.001993 | | 10 | -1.0730968978 | -0.5447536673 | 0.001885 | | 11 | -1.0731214932 | -0.5445323223 | 0.001785 | | 12 | -1.0731435778 | -0.5443323088 | 0.001692 | | 13 | -1.0731634419 | -0.5441513078 | 0.001606 | | 14 | -1.0731813364 | -0.5439873332 | 0.001524 | | 15 | -1.0731974791 | -0.5438386462 | 0.001448 | | 16 | -1.0732120601 | -0.5437037110 | 0.001377 | | 17 | -1.0732252457 | -0.5435811653 | 0.001309 | | 18 | -1.0732371819 | -0.5434697972 | 0.001246 | | 19 | -1.0732479973 | -0.5433685255 | 0.001186 | | 20 | -1.0732578057 | -0.5432763840 | 0.001130 | | 21 | -1.0732667079 | -0.5431925076 | 0.001076 | | 22 | -1.0732747933 | -0.5431161197 | 0.001026 | | 23 | -1.0732821418 | -0.5430465229 | 0.000978 | | 24 | -1.0732888244 | -0.5429830893 | 0.000933 | | 25 | -1.0732949048 | -0.5429252530 | 0.000890 | | 26 | -1.0733004400 | -0.5428725035 | 0.000849 | | 27 | -1.0733054811 | -0.5428243796 | 0.000810 | | 28 | -1.0733100742 | -0.5427804640 | 0.000774 | | 29 | -1.0733142606 | -0.5427403792 | 0.000739 | | 30 | -1.0733180776 | -0.5427037830 | 0.000705 | | 31 | -1.0733215590 | -0.5426703651 | 0.000674 | | 32 | -1.0733247351 | -0.5426398438 | 0.000643 | | 33 | -1.0733276335 | -0.5426119635 | 0.000615 | | 34 | -1.0733302791 | -0.5425864917 | 0.000587 | | 35 | -1.0733326945 | -0.5425632172 | 0.000561 | | 36 | -1.0733349001 | -0.5425419477 | 0.000536 | | 37 | -1.0733369145 | -0.5425225081 | 0.000512 | | 38 | -1.0733387546 | -0.5425047393 | 0.000490 | | 39 | -1.0733404357 | -0.5424884959 | 0.000468 | | 40 | -1.0733419718 | -0.5424736458 | 0.000447 | | 41 | -1.0733433756 | -0.5424600682 | 0.000428 | | 42 | -1.0733446586 | -0.5424476534 | 0.000409 | | 43 | -1.0733458314 | -0.5424363008 | 0.000391 | | 44 | -1.0733469034 | -0.5424259190 | 0.000374 | | 45 | -1.0733478836 | -0.5424164244 | 0.000357 | | 46 | -1.0733487797 | -0.5424077407 | 0.000342 | | 47 | -1.0733495990 | -0.5423997984 | 0.000327 | | 48 | -1.0733503483 | -0.5423925338 | 0.000312 | | 49 | -1.0733510335 | -0.5423858887 | 0.000299 | | 50 | -1.0733516602 | -0.5423798103 | 0.000286 | | 51 | -1.0733522333 | -0.5423742498 | 0.000273 | | 52 | -1.0733527575 | -0.5423691632 | 0.000261 | | 53 | -1.0733532369 | -0.5423645097 | 0.000250 | | 54 | -1.0733536755 | -0.5423602526 | 0.000239 | | 55 | -1.0733540767 | -0.5423563578 | 0.000229 | | 56 | -1.0733544437 | -0.5423527945 | 0.000219 | | 57 | -1.0733547794 | -0.5423495345 | 0.000209 | | 58 | -1.0733550865 | -0.5423465517 | 0.000200 | | 59 | -1.0733553675 | -0.5423438227 | 0.000191 | | 60 | -1.0733556245 | -0.5423413258 | 0.000183 | | 61 | -1.0733558597 | -0.5423390413 | 0.000175 | | 62 | -1.0733560748 | -0.5423369509 | 0.000167 | | 63 | -1.0733562717 | -0.5423350383 | 0.000160 | | 64 | -1.0733564518 | -0.5423332883 | 0.000153 | | 65 | -1.0733566166 | -0.5423316870 | 0.000147 | | 66 | -1.0733567674 | -0.5423302217 | 0.000140 | | 67 | -1.0733569053 | -0.5423288810 | 0.000134 | | 68 | -1.0733570316 | -0.5423276543 | 0.000128 | | 69 | -1.0733571471 | -0.5423265317 | 0.000123 | | 70 | -1.0733572528 | -0.5423255046 | 0.000117 | | 71 | -1.0733573495 | -0.5423245647 | 0.000112 | | 72 | -1.0733574380 | -0.5423237046 | 0.000107 | | 73 | -1.0733575189 | -0.5423229176 | 0.000103 | | 74 | -1.0733575930 | -0.5423221975 | 0.000098 | | 75 | -1.0733576608 | -0.5423215385 | 0.000094 | | 76 | -1.0733577228 | -0.5423209355 | 0.000090 | | 77 | -1.0733577796 | -0.5423203837 | 0.000086 | | 78 | -1.0733578315 | -0.5423198787 | 0.000082 | | 79 | -1.0733578791 | -0.5423194167 | 0.000079 | | 80 | -1.0733579226 | -0.5423189939 | 0.000075 | | 81 | -1.0733579624 | -0.5423186070 | 0.000072 | | 82 | -1.0733579988 | -0.5423182530 | 0.000069 | | 83 | -1.0733580321 | -0.5423179290 | 0.000066 | | 84 | -1.0733580626 | -0.5423176325 | 0.000063 | | 85 | -1.0733580905 | -0.5423173612 | 0.000060 | | 86 | -1.0733581160 | -0.5423171130 | 0.000058 | | 87 | -1.0733581394 | -0.5423168858 | 0.000055 | | 88 | -1.0733581608 | -0.5423166779 | 0.000053 | | 89 | -1.0733581803 | -0.5423164877 | 0.000050 | | 90 | -1.0733581982 | -0.5423163136 | 0.000048 | | 91 | -1.0733582146 | -0.5423161543 | 0.000046 | | 92 | -1.0733582296 | -0.5423160085 | 0.000044 | | 93 | -1.0733582433 | -0.5423158751 | 0.000042 | | 94 | -1.0733582559 | -0.5423157531 | 0.000040 | | 95 | -1.0733582674 | -0.5423156413 | 0.000039 | | 96 | -1.0733582779 | -0.5423155391 | 0.000037 | | 97 | -1.0733582875 | -0.5423154456 | 0.000035 | | 98 | -1.0733582963 | -0.5423153600 | 0.000034 | | 99 | -1.0733583044 | -0.5423152817 | 0.000032 | | 100 | -1.0733583118 | -0.5423152100 | 0.000031 | | 101 | -1.0733583185 | -0.5423151444 | 0.000030 | | 102 | -1.0733583247 | -0.5423150844 | 0.000028 | | 103 | -1.0733583303 | -0.5423150294 | 0.000027 | | 104 | -1.0733583355 | -0.5423149792 | 0.000026 | | 105 | -1.0733583402 | -0.5423149332 | 0.000025 | | 106 | -1.0733583446 | -0.5423148911 | 0.000024 | | 107 | -1.0733583485 | -0.5423148526 | 0.000023 | | 108 | -1.0733583521 | -0.5423148173 | 0.000022 | | 109 | -1.0733583555 | -0.5423147851 | 0.000021 | | 110 | -1.0733583585 | -0.5423147555 | 0.000020 | | 111 | -1.0733583613 | -0.5423147285 | 0.000019 | | 112 | -1.0733583638 | -0.5423147038 | 0.000018 | | 113 | -1.0733583661 | -0.5423146812 | 0.000017 | | 114 | -1.0733583683 | -0.5423146605 | 0.000017 | | 115 | -1.0733583702 | -0.5423146415 | 0.000016 | | 116 | -1.0733583720 | -0.5423146242 | 0.000015 | | 117 | -1.0733583736 | -0.5423146084 | 0.000015 | | 118 | -1.0733583751 | -0.5423145938 | 0.000014 | | 119 | -1.0733583765 | -0.5423145806 | 0.000013 | | 120 | -1.0733583777 | -0.5423145684 | 0.000013 | | 121 | -1.0733583789 | -0.5423145573 | 0.000012 | | 122 | -1.0733583799 | -0.5423145471 | 0.000012 | | 123 | -1.0733583809 | -0.5423145378 | 0.000011 | | 124 | -1.0733583818 | -0.5423145293 | 0.000011 | | 125 | -1.0733583826 | -0.5423145215 | 0.000010 | | 126 | -1.0733583833 | -0.5423145143 | 0.000010 | | 127 | -1.0733583840 | -0.5423145078 | 0.000009 | | 128 | -1.0733583846 | -0.5423145018 | 0.000009 | | 129 | -1.0733583852 | -0.5423144963 | 0.000009 | | 130 | -1.0733583857 | -0.5423144913 | 0.000008 | | 131 | -1.0733583861 | -0.5423144868 | 0.000008 | | 132 | -1.0733583866 | -0.5423144826 | 0.000007 | | 133 | -1.0733583870 | -0.5423144787 | 0.000007 | | 134 | -1.0733583873 | -0.5423144752 | 0.000007 | | 135 | -1.0733583877 | -0.5423144720 | 0.000007 | | 136 | -1.0733583880 | -0.5423144691 | 0.000006 | | 137 | -1.0733583882 | -0.5423144664 | 0.000006 | | 138 | -1.0733583885 | -0.5423144639 | 0.000006 | | 139 | -1.0733583887 | -0.5423144617 | 0.000005 | | 140 | -1.0733583889 | -0.5423144596 | 0.000005 | | 141 | -1.0733583891 | -0.5423144577 | 0.000005 | | 142 | -1.0733583893 | -0.5423144560 | 0.000005 | | 143 | -1.0733583895 | -0.5423144544 | 0.000005 | | 144 | -1.0733583896 | -0.5423144530 | 0.000004 | | 145 | -1.0733583897 | -0.5423144516 | 0.000004 | | 146 | -1.0733583899 | -0.5423144504 | 0.000004 | | 147 | -1.0733583900 | -0.5423144493 | 0.000004 | | 148 | -1.0733583901 | -0.5423144483 | 0.000004 | | 149 | -1.0733583902 | -0.5423144474 | 0.000004 | | 150 | -1.0733583903 | -0.5423144465 | 0.000003 | | 151 | -1.0733583904 | -0.5423144458 | 0.000003 | | 152 | -1.0733583904 | -0.5423144451 | 0.000003 | | 153 | -1.0733583905 | -0.5423144444 | 0.000003 | | 154 | -1.0733583906 | -0.5423144438 | 0.000003 | | 155 | -1.0733583906 | -0.5423144433 | 0.000003 | | 156 | -1.0733583907 | -0.5423144428 | 0.000003 | | 157 | -1.0733583907 | -0.5423144423 | 0.000002 | | 158 | -1.0733583908 | -0.5423144419 | 0.000002 | | 159 | -1.0733583908 | -0.5423144415 | 0.000002 | | 160 | -1.0733583908 | -0.5423144412 | 0.000002 | | 161 | -1.0733583909 | -0.5423144408 | 0.000002 | | 162 | -1.0733583909 | -0.5423144405 | 0.000002 | | 163 | -1.0733583909 | -0.5423144403 | 0.000002 | | 164 | -1.0733583909 | -0.5423144400 | 0.000002 | | 165 | -1.0733583910 | -0.5423144398 | 0.000002 | | 166 | -1.0733583910 | -0.5423144396 | 0.000002 | | 167 | -1.0733583910 | -0.5423144394 | 0.000002 | | 168 | -1.0733583910 | -0.5423144392 | 0.000002 | | 169 | -1.0733583910 | -0.5423144391 | 0.000001 | | 170 | -1.0733583911 | -0.5423144389 | 0.000001 | | 171 | -1.0733583911 | -0.5423144388 | 0.000001 | | 172 | -1.0733583911 | -0.5423144387 | 0.000001 | | 173 | -1.0733583911 | -0.5423144386 | 0.000001 | | 174 | -1.0733583911 | -0.5423144385 | 0.000001 | | 175 | -1.0733583911 | -0.5423144384 | 0.000001 | | 176 | -1.0733583911 | -0.5423144383 | 0.000001 | | 177 | -1.0733583911 | -0.5423144382 | 0.000001 | | 178 | -1.0733583911 | -0.5423144382 | 0.000001 | | 179 | -1.0733583911 | -0.5423144381 | 0.000001 | | 180 | -1.0733583912 | -0.5423144380 | 0.000001 | | 181 | -1.0733583912 | -0.5423144380 | 0.000001 | | 182 | -1.0733583912 | -0.5423144379 | 0.000001 | | 183 | -1.0733583912 | -0.5423144379 | 0.000001 | | 184 | -1.0733583912 | -0.5423144378 | 0.000001 | | 185 | -1.0733583912 | -0.5423144378 | 0.000001 | | 186 | -1.0733583912 | -0.5423144378 | 0.000001 | | 187 | -1.0733583912 | -0.5423144377 | 0.000001 | | 188 | -1.0733583912 | -0.5423144377 | 0.000001 | | 189 | -1.0733583912 | -0.5423144377 | 0.000001 | | 190 | -1.0733583912 | -0.5423144377 | 0.000001 | | 191 | -1.0733583912 | -0.5423144376 | 0.000001 | | 192 | -1.0733583912 | -0.5423144376 | 0.000001 | | 193 | -1.0733583912 | -0.5423144376 | 0.000001 | | 194 | -1.0733583912 | -0.5423144376 | 0.000000 | | 195 | -1.0733583912 | -0.5423144376 | 0.000000 | | 196 | -1.0733583912 | -0.5423144375 | 0.000000 | | 197 | -1.0733583912 | -0.5423144375 | 0.000000 | | 198 | -1.0733583912 | -0.5423144375 | 0.000000 | | 199 | -1.0733583912 | -0.5423144375 | 0.000000 | | 200 | -1.0733583912 | -0.5423144375 | 0.000000 | | 201 | -1.0733583912 | -0.5423144375 | 0.000000 | | 202 | -1.0733583912 | -0.5423144375 | 0.000000 | | 203 | -1.0733583912 | -0.5423144375 | 0.000000 | | 204 | -1.0733583912 | -0.5423144375 | 0.000000 | | 205 | -1.0733583912 | -0.5423144375 | 0.000000 | | 206 | -1.0733583912 | -0.5423144375 | 0.000000 | | 207 | -1.0733583912 | -0.5423144375 | 0.000000 | | 208 | -1.0733583912 | -0.5423144374 | 0.000000 | | 209 | -1.0733583912 | -0.5423144374 | 0.000000 | | 210 | -1.0733583912 | -0.5423144374 | 0.000000 | | 211 | -1.0733583912 | -0.5423144374 | 0.000000 | | 212 | -1.0733583912 | -0.5423144374 | 0.000000 | | 213 | -1.0733583912 | -0.5423144374 | 0.000000 | | 214 | -1.0733583912 | -0.5423144374 | 0.000000 | | 215 | -1.0733583912 | -0.5423144374 | 0.000000 | | 216 | -1.0733583912 | -0.5423144374 | 0.000000 | | 217 | -1.0733583912 | -0.5423144374 | 0.000000 | | 218 | -1.0733583912 | -0.5423144374 | 0.000000 | | 219 | -1.0733583912 | -0.5423144374 | 0.000000 | | 220 | -1.0733583912 | -0.5423144374 | 0.000000 | | 221 | -1.0733583912 | -0.5423144374 | 0.000000 | | 222 | -1.0733583912 | -0.5423144374 | 0.000000 | | 223 | -1.0733583912 | -0.5423144374 | 0.000000 | | 224 | -1.0733583912 | -0.5423144374 | 0.000000 | | 225 | -1.0733583912 | -0.5423144374 | 0.000000 | | 226 | -1.0733583912 | -0.5423144374 | 0.000000 | | 227 | -1.0733583912 | -0.5423144374 | 0.000000 | | 228 | -1.0733583912 | -0.5423144374 | 0.000000 | | 229 | -1.0733583912 | -0.5423144374 | 0.000000 | | 230 | -1.0733583912 | -0.5423144374 | 0.000000 | ---------------------------------------------------------- ------------------------------------------------- Summary ------------------------------------------------- One-electron energy: -2.0758269248 au One-electron a energy: -1.0379134624 au One-electron b energy: -1.0379134624 au Kinetic energy: 0.8424259534 au Kinetic a energy: 0.4212129767 au Kinetic b energy: 0.4212129767 au Potential energy: -2.9182528783 au Potential a energy: -1.4591264391 au Potential b energy: -1.4591264391 au ------------------------------------------------- Two-electron energy: 0.5423144374 au Two-electron aa energy: -0.0000000000 au Two-electron ab energy: 0.5423144374 au Two-electron bb energy: -0.0000000000 au Hartree energy: 1.0846288748 au Hartree aa energy: 0.2711572187 au Hartree ab energy: 0.5423144374 au Hartree bb energy: 0.2711572187 au Exchange energy: -0.5423144374 au Exchange a energy: -0.2711572187 au Exchange b energy: -0.2711572187 au ------------------------------------------------- Electronic energy: -1.5335124874 au Nuclear repulsion: 0.4601540962 au UHF energy: -1.0733583912 au ------------------------------------------------- UHF HOMO a energy: -13.485936 eV UHF LUMO a energy: 2.338017 eV UHF HOMOa-LUMOa gap: 15.823953 eV ------------------------------------------------- UHF HOMO b energy: -13.485936 eV UHF LUMO b energy: 2.338017 eV UHF HOMOb-LUMOb gap : 15.823953 eV ------------------------------------------------- S (exact) : 1.000000 S : 1.000000 (exact) : 0.000000 : 0.000000 ------------------------------------------------- Dipole moment (Debye) X Y Z Tot. -0.000000 0.000000 0.000000 0.000000 ------------------------------------------------- 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43 4.55326364 0.00000000 0.00000000 0.00000000 0.00000000 44 -4.55826832 0.00000000 0.00000000 0.00000000 0.00000000 45 0.00000000 2.84233870 5.88430648 0.25722868 -2.84155602 46 -0.42057267 0.00000000 0.00000000 0.00000000 0.00000000 47 0.42103493 0.00000000 0.00000000 0.00000000 0.00000000 48 0.00000000 -0.44682203 1.44806381 0.04728203 1.21419044 49 0.00000000 -0.03865141 -0.19391139 -3.53048364 3.77457661 50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 51 0.06299583 0.00000000 0.00000000 0.00000000 0.00000000 52 0.00000000 -0.03865141 -0.19391139 -3.53048364 3.77457661 53 -0.06306508 0.00000000 0.00000000 0.00000000 0.00000000 54 0.00000000 -0.70445135 -1.14757165 -3.59850757 3.41975148 55 0.00000000 0.14196109 -0.24979922 -3.26702182 3.69767472 56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 57 0.06846459 0.00000000 0.00000000 0.00000000 0.00000000 58 0.00000000 0.14196109 -0.24979922 -3.26702182 3.69767472 59 -0.06853984 0.00000000 0.00000000 0.00000000 0.00000000 60 0.00000000 0.87373688 -3.39858520 -3.36213861 3.17820994 61 -2.46733517 0.00000000 0.00000000 0.00000000 0.00000000 62 1.10463865 0.00000000 0.00000000 0.00000000 0.00000000 63 0.00000000 -0.49093899 -0.98701217 -0.15674558 0.49992916 64 -1.10342583 0.00000000 0.00000000 0.00000000 0.00000000 65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 66 -1.31255184 0.00000000 0.00000000 0.00000000 0.00000000 67 2.47004712 0.00000000 0.00000000 0.00000000 0.00000000 68 0.00000000 -0.49093899 -0.98701217 -0.15674558 0.49992916 69 1.31399452 0.00000000 0.00000000 0.00000000 0.00000000 70 0.00000000 -1.97323618 0.25485666 -0.07746980 1.92682981 --------------------------------------- UHF spin-up orbital energies --------------------------------------- 1 1 -0.49559903 2 0.08592054 3 0.23200465 4 0.37662804 5 0.43858252 6 0.43858252 7 0.66694164 8 0.70133127 9 0.70133127 10 1.00685573 11 1.12985309 12 1.25065988 13 1.71920542 14 1.71920542 15 1.82769988 16 1.92300683 17 1.92300683 18 2.05123133 19 2.05123133 20 2.17223653 21 2.17223653 22 2.36149613 23 2.36149613 24 2.42454532 25 2.90830710 26 3.03451634 27 3.03451634 28 3.16749487 29 3.16919314 30 4.31180145 31 4.36252379 32 4.41531983 33 4.41531983 34 4.59734060 35 4.59734060 36 5.39557759 37 5.62549735 38 5.62549735 39 5.91735145 40 5.91735145 41 6.02043840 42 6.02043840 43 6.25408480 44 6.25408480 45 7.04498112 46 7.04498112 47 7.05397205 48 8.10466200 49 8.10466200 50 8.27232070 51 8.27232070 52 8.38366156 53 8.38366156 54 8.40700420 55 8.40700420 56 8.63698060 57 8.76306831 58 8.76306831 59 9.03278464 60 9.57339978 61 9.69265875 62 9.69265875 63 9.71832128 64 9.76693597 65 9.89146536 66 9.89146536 67 10.45734884 68 12.00003706 69 22.62600223 70 25.41113445 --------------------------------------- UHF spin-down orbital energies --------------------------------------- 1 1 -0.49559903 2 0.08592054 3 0.23200465 4 0.37662804 5 0.43858252 6 0.43858252 7 0.66694164 8 0.70133127 9 0.70133127 10 1.00685573 11 1.12985309 12 1.25065988 13 1.71920542 14 1.71920542 15 1.82769988 16 1.92300683 17 1.92300683 18 2.05123133 19 2.05123133 20 2.17223653 21 2.17223653 22 2.36149613 23 2.36149613 24 2.42454532 25 2.90830710 26 3.03451634 27 3.03451634 28 3.16749487 29 3.16919314 30 4.31180145 31 4.36252379 32 4.41531983 33 4.41531983 34 4.59734060 35 4.59734060 36 5.39557759 37 5.62549735 38 5.62549735 39 5.91735145 40 5.91735145 41 6.02043840 42 6.02043840 43 6.25408480 44 6.25408480 45 7.04498112 46 7.04498112 47 7.05397205 48 8.10466200 49 8.10466200 50 8.27232070 51 8.27232070 52 8.38366156 53 8.38366156 54 8.40700420 55 8.40700420 56 8.63698060 57 8.76306831 58 8.76306831 59 9.03278464 60 9.57339978 61 9.69265875 62 9.69265875 63 9.71832128 64 9.76693597 65 9.89146536 66 9.89146536 67 10.45734884 68 12.00003706 69 22.62600223 70 25.41113445 Total CPU time for UHF = 18.665 seconds AO to MO transformation... Please be patient Total CPU time for AO to MO transformation = 15.509 seconds ************************************************ | Configuration Interaction Singles | ************************************************ ------------------------------------------------------------- UCIS calculation: spin-conserved manifold ------------------------------------------------------------- | State | Excitation energy (au) | Excitation energy (eV) | ------------------------------------------------------------- | 1 | 0.167406 | 4.555336 | | 2 | 0.372040 | 10.123738 | | 3 | 0.422681 | 11.501747 | | 4 | 0.509431 | 13.862324 | | 5 | 0.519682 | 14.141257 | | 6 | 0.519682 | 14.141257 | | 7 | 0.546355 | 14.867079 | | 8 | 0.642565 | 17.485084 | | 9 | 0.642565 | 17.485084 | | 10 | 0.647296 | 17.613834 | | 11 | 0.787050 | 21.416723 | | 12 | 0.832531 | 22.654322 | | 13 | 0.832531 | 22.654322 | | 14 | 0.855505 | 23.279468 | | 15 | 0.879268 | 23.926114 | | 16 | 0.879268 | 23.926114 | | 17 | 1.153706 | 31.393943 | | 18 | 1.194608 | 32.506935 | | 19 | 1.204013 | 32.762854 | | 20 | 1.297640 | 35.310595 | ------------------------------------------------------------- --------------------------------------------------------------- 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 -1.741685 3.033468 0.752382 3 -0.000000 -0.000000 0.000007 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 -0.462789 1.267260 -0.000000 1.820121 0.779697 9 -1.267260 -0.462789 -0.000000 1.820121 0.779697 10 -0.000000 0.000000 0.579148 0.335413 0.144741 11 0.000000 0.000000 -0.000003 0.000000 0.000000 12 -0.000001 0.000000 0.000000 0.000000 0.000000 13 0.000000 0.000001 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 -0.052877 0.002796 0.002227 19 0.000000 0.000000 0.000002 0.000000 0.000000 20 0.000000 -0.000000 -0.000000 0.000000 0.000000 --------------------------------------------------------------- ------------------------------------------------------------- Excitation n. 1: 4.555336 eV f = 0.0000 = 2.0000 ------------------------------------------------------------- 1A -> 2A = -0.646132 1A -> 4A = -0.279929 1B -> 2B = -0.646132 1B -> 4B = -0.279929 ------------------------------------------------------------- Excitation n. 2: 10.123738 eV f = 0.7524 = 0.0000 ------------------------------------------------------------- 1A -> 2A = 0.706799 1B -> 2B = -0.706799 ------------------------------------------------------------- Excitation n. 3: 11.501747 eV f = 0.0000 = 2.0000 ------------------------------------------------------------- 1A -> 3A = 0.699688 1B -> 3B = -0.699688 ------------------------------------------------------------- Excitation n. 4: 13.862324 eV f = 0.0000 = 0.0000 ------------------------------------------------------------- 1A -> 3A = 0.706898 1B -> 3B = 0.706898 ------------------------------------------------------------- Excitation n. 5: 14.141257 eV f = 0.0000 = 2.0000 ------------------------------------------------------------- 1A -> 5A = -0.704582 1B -> 5B = 0.687894 1B -> 6B = -0.153914 ------------------------------------------------------------- Excitation n. 6: 14.141257 eV f = 0.0000 = 2.0000 ------------------------------------------------------------- 1A -> 6A = 0.704582 1B -> 5B = 0.153914 1B -> 6B = 0.687894 ------------------------------------------------------------- Excitation n. 7: 14.867079 eV f = 0.0000 = 2.0000 ------------------------------------------------------------- 1A -> 2A = -0.286592 1A -> 4A = 0.638864 1B -> 2B = -0.286592 1B -> 4B = 0.638864 ------------------------------------------------------------- Excitation n. 8: 17.485084 eV f = 0.7797 = 0.0000 ------------------------------------------------------------- 1A -> 5A = -0.705871 1B -> 5B = -0.693920 1B -> 6B = 0.135542 ------------------------------------------------------------- Excitation n. 9: 17.485084 eV f = 0.7797 = 0.0000 ------------------------------------------------------------- 1A -> 6A = 0.705871 1B -> 5B = -0.135542 1B -> 6B = -0.693920 ------------------------------------------------------------- Excitation n. 10: 17.613834 eV f = 0.1447 = 0.0000 ------------------------------------------------------------- 1A -> 4A = -0.706616 1B -> 4B = 0.706616 ------------------------------------------------------------- Excitation n. 11: 21.416723 eV f = 0.0000 = 2.0000 ------------------------------------------------------------- 1A -> 7A = -0.701080 1B -> 7B = 0.701080 ------------------------------------------------------------- Excitation n. 12: 22.654322 eV f = 0.0000 = 2.0000 ------------------------------------------------------------- 1A -> 8A = 0.144823 1A -> 9A = 0.690734 1B -> 8B = 0.532487 1B -> 9B = -0.463190 ------------------------------------------------------------- Excitation n. 13: 22.654322 eV f = 0.0000 = 2.0000 ------------------------------------------------------------- 1A -> 8A = 0.690734 1A -> 9A = -0.144823 1B -> 8B = -0.463190 1B -> 9B = -0.532487 ------------------------------------------------------------- Excitation n. 14: 23.279468 eV f = 0.0000 = 0.0000 ------------------------------------------------------------- 1A -> 7A = 0.705413 1B -> 7B = 0.705413 ------------------------------------------------------------- Excitation n. 15: 23.926114 eV f = 0.0000 = 0.0000 ------------------------------------------------------------- 1A -> 8A = 0.408505 1A -> 9A = 0.576751 1B -> 8B = -0.304418 1B -> 9B = 0.637846 ------------------------------------------------------------- Excitation n. 16: 23.926114 eV f = 0.0000 = 0.0000 ------------------------------------------------------------- 1A -> 8A = 0.576751 1A -> 9A = -0.408505 1B -> 8B = 0.637846 1B -> 9B = 0.304418 ------------------------------------------------------------- Excitation n. 17: 31.393943 eV f = 0.0000 = 2.0000 ------------------------------------------------------------- 1A -> 10A = 0.696484 1B -> 10B = 0.696484 ------------------------------------------------------------- Excitation n. 18: 32.506935 eV f = 0.0022 = 0.0000 ------------------------------------------------------------- 1A -> 10A = 0.705818 1B -> 10B = -0.705818 ------------------------------------------------------------- Excitation n. 19: 32.762854 eV f = 0.0000 = 2.0000 ------------------------------------------------------------- 1A -> 11A = -0.700294 1B -> 11B = 0.700294 ------------------------------------------------------------- Excitation n. 20: 35.310595 eV f = 0.0000 = 0.0000 ------------------------------------------------------------- 1A -> 11A = 0.705370 1B -> 11B = 0.705370 Thomas-Reiche-Kuhn sum rule = 2.458744 Total CPU time for CIS = 0.006 seconds Total CPU time for QuAcK = 35.332 seconds