210 significant shell pairs computed in 0.000091 seconds 0 Computed Electron repulsion integrals Integrals in parallel in 3.570763 seconds ****************************************************************************************** * QuAcK QuAcK QuAcK * * __ __ __ __ __ __ __ __ __ * * <(o )___ <(o )___ <(o )___ <(o )___ <(o )___ <(o )___ <(o )___ <(o )___ <(o )___ * * ( ._> / ( ._> / ( ._> / ( ._> / ( ._> / ( ._> / ( ._> / ( ._> / ( ._> / * *|--------------------------------------------------------------------------------------|* ****************************************************************************************** ---------------------- Number of atoms 2 ---------------------- ---------------------- Number of spin-up electron 1 Number of spin-down electron 1 Total number of electron 2 ---------------------- ---------------------- Number of core electron 0 Number of Rydberg electron 0 ---------------------- ------------------ Molecular geometry ------------------ Atom n. 1 Z = 1.0000000000 Atom coordinates: 0.0000000000 0.0000000000 0.0000000000 Atom n. 2 Z = 1.0000000000 Atom coordinates: 0.0000000000 0.0000000000 2.3621576568 ------------------ Nuclear repulsion energy = 0.4233417685 ------------------ Gaussian basis set ------------------ Atom n. 1 number of shells 10 ------------------ s-type shell with K = 6 Exponents Contraction 82.6400000000 0.0020060000 12.4100000000 0.0153430000 2.8240000000 0.0755790000 0.7977000000 0.2568750000 0.2581000000 0.4973680000 0.0898900000 0.2961330000 s-type shell with K = 1 Exponents Contraction 0.7977000000 1.0000000000 s-type shell with K = 1 Exponents Contraction 0.2581000000 1.0000000000 s-type shell with K = 1 Exponents Contraction 0.0898900000 1.0000000000 p-type shell with K = 1 Exponents Contraction 2.2920000000 1.0000000000 p-type shell with K = 1 Exponents Contraction 0.8380000000 1.0000000000 p-type shell with K = 1 Exponents Contraction 0.2920000000 1.0000000000 d-type shell with K = 1 Exponents Contraction 2.0620000000 1.0000000000 d-type shell with K = 1 Exponents Contraction 0.6620000000 1.0000000000 f-type shell with K = 1 Exponents Contraction 1.3970000000 1.0000000000 ------------------ Atom n. 2 number of shells 10 ------------------ s-type shell with K = 6 Exponents Contraction 82.6400000000 0.0020060000 12.4100000000 0.0153430000 2.8240000000 0.0755790000 0.7977000000 0.2568750000 0.2581000000 0.4973680000 0.0898900000 0.2961330000 s-type shell with K = 1 Exponents Contraction 0.7977000000 1.0000000000 s-type shell with K = 1 Exponents Contraction 0.2581000000 1.0000000000 s-type shell with K = 1 Exponents Contraction 0.0898900000 1.0000000000 p-type shell with K = 1 Exponents Contraction 2.2920000000 1.0000000000 p-type shell with K = 1 Exponents Contraction 0.8380000000 1.0000000000 p-type shell with K = 1 Exponents Contraction 0.2920000000 1.0000000000 d-type shell with K = 1 Exponents Contraction 2.0620000000 1.0000000000 d-type shell with K = 1 Exponents Contraction 0.6620000000 1.0000000000 f-type shell with K = 1 Exponents Contraction 1.3970000000 1.0000000000 ------------------ Number of shells 20 ------------------ ------------------ Number of basis functions 70 ------------------ Scaling integrals by 1.0000000000000000 Total CPU time for reading integrals = 1.166 seconds Lowdin orthogonalization ************************************************ * Unrestricted Hartree-Fock calculation * ************************************************ ---------------------------------------------------------- | # | E(UHF) | Ex(UHF) | Conv | ---------------------------------------------------------- | 1 | -1.0120304835 | -0.6119092088 | 1.000000 | | 2 | -1.0516120717 | -0.5454336114 | 0.013721 | | 3 | -1.0533551260 | -0.5315482773 | 0.003319 | | 4 | -1.0534488694 | -0.5286514659 | 0.001157 | | 5 | -1.0534584823 | -0.5281212884 | 0.000812 | | 6 | -1.0534631140 | -0.5281221953 | 0.000755 | | 7 | -1.0534673549 | -0.5282477585 | 0.000740 | | 8 | -1.0534714919 | -0.5284037851 | 0.000736 | | 9 | -1.0534755403 | -0.5285674556 | 0.000729 | | 10 | -1.0534794973 | -0.5287329645 | 0.000721 | | 11 | -1.0534833593 | -0.5288987051 | 0.000712 | | 12 | -1.0534871232 | -0.5290641368 | 0.000703 | | 13 | -1.0534907860 | -0.5292289972 | 0.000693 | | 14 | -1.0534943451 | -0.5293930997 | 0.000683 | | 15 | -1.0534977984 | -0.5295562807 | 0.000672 | | 16 | -1.0535011443 | -0.5297183858 | 0.000662 | | 17 | -1.0535043813 | -0.5298792661 | 0.000650 | | 18 | -1.0535075085 | -0.5300387781 | 0.000639 | | 19 | -1.0535105253 | -0.5301967836 | 0.000627 | | 20 | -1.0535134316 | -0.5303531501 | 0.000616 | | 21 | -1.0535162274 | -0.5305077509 | 0.000604 | | 22 | -1.0535189134 | -0.5306604658 | 0.000591 | | 23 | -1.0535214902 | -0.5308111814 | 0.000579 | | 24 | -1.0535239590 | -0.5309597910 | 0.000567 | | 25 | -1.0535263213 | -0.5311061951 | 0.000554 | | 26 | -1.0535285785 | -0.5312503014 | 0.000541 | | 27 | -1.0535307328 | -0.5313920250 | 0.000529 | | 28 | -1.0535327860 | -0.5315312885 | 0.000516 | | 29 | -1.0535347407 | -0.5316680221 | 0.000503 | | 30 | -1.0535365992 | -0.5318021631 | 0.000491 | | 31 | -1.0535383641 | -0.5319336565 | 0.000478 | | 32 | -1.0535400382 | -0.5320624544 | 0.000465 | | 33 | -1.0535416244 | -0.5321885162 | 0.000453 | | 34 | -1.0535431256 | -0.5323118084 | 0.000440 | | 35 | -1.0535445448 | -0.5324323040 | 0.000428 | | 36 | -1.0535458850 | -0.5325499828 | 0.000416 | | 37 | -1.0535471493 | -0.5326648310 | 0.000404 | | 38 | -1.0535483407 | -0.5327768409 | 0.000392 | | 39 | -1.0535494625 | -0.5328860106 | 0.000380 | | 40 | -1.0535505175 | -0.5329923436 | 0.000369 | | 41 | -1.0535515089 | -0.5330958489 | 0.000357 | | 42 | -1.0535524396 | -0.5331965403 | 0.000346 | | 43 | -1.0535533125 | -0.5332944363 | 0.000335 | | 44 | -1.0535541306 | -0.5333895598 | 0.000324 | | 45 | -1.0535548966 | -0.5334819376 | 0.000314 | | 46 | -1.0535556132 | -0.5335716002 | 0.000303 | | 47 | -1.0535562831 | -0.5336585816 | 0.000293 | | 48 | -1.0535569089 | -0.5337429189 | 0.000283 | | 49 | -1.0535574930 | -0.5338246520 | 0.000274 | | 50 | -1.0535580379 | -0.5339038233 | 0.000264 | | 51 | -1.0535585457 | -0.5339804774 | 0.000255 | | 52 | -1.0535590187 | -0.5340546610 | 0.000246 | | 53 | -1.0535594589 | -0.5341264225 | 0.000238 | | 54 | -1.0535598685 | -0.5341958117 | 0.000229 | | 55 | -1.0535602492 | -0.5342628798 | 0.000221 | | 56 | -1.0535606030 | -0.5343276790 | 0.000213 | | 57 | -1.0535609314 | -0.5343902621 | 0.000205 | | 58 | -1.0535612363 | -0.5344506829 | 0.000197 | | 59 | -1.0535615190 | -0.5345089954 | 0.000190 | | 60 | -1.0535617812 | -0.5345652540 | 0.000183 | | 61 | -1.0535620241 | -0.5346195130 | 0.000176 | | 62 | -1.0535622490 | -0.5346718270 | 0.000170 | | 63 | -1.0535624573 | -0.5347222502 | 0.000163 | | 64 | -1.0535626499 | -0.5347708367 | 0.000157 | | 65 | -1.0535628282 | -0.5348176399 | 0.000151 | | 66 | -1.0535629929 | -0.5348627131 | 0.000145 | | 67 | -1.0535631452 | -0.5349061086 | 0.000139 | | 68 | -1.0535632859 | -0.5349478784 | 0.000134 | | 69 | -1.0535634158 | -0.5349880736 | 0.000129 | | 70 | -1.0535635357 | -0.5350267443 | 0.000124 | | 71 | -1.0535636464 | -0.5350639400 | 0.000119 | | 72 | -1.0535637485 | -0.5350997093 | 0.000114 | | 73 | -1.0535638426 | -0.5351340995 | 0.000110 | | 74 | -1.0535639294 | -0.5351671572 | 0.000105 | | 75 | -1.0535640094 | -0.5351989279 | 0.000101 | | 76 | -1.0535640831 | -0.5352294560 | 0.000097 | | 77 | -1.0535641510 | -0.5352587849 | 0.000093 | | 78 | -1.0535642136 | -0.5352869570 | 0.000089 | | 79 | -1.0535642711 | -0.5353140132 | 0.000086 | | 80 | -1.0535643241 | -0.5353399938 | 0.000082 | | 81 | -1.0535643729 | -0.5353649377 | 0.000079 | | 82 | -1.0535644177 | -0.5353888828 | 0.000076 | | 83 | -1.0535644590 | -0.5354118659 | 0.000072 | | 84 | -1.0535644970 | -0.5354339226 | 0.000070 | | 85 | -1.0535645319 | -0.5354550876 | 0.000067 | | 86 | -1.0535645639 | -0.5354753945 | 0.000064 | | 87 | -1.0535645934 | -0.5354948756 | 0.000061 | | 88 | -1.0535646205 | -0.5355135624 | 0.000059 | | 89 | -1.0535646454 | -0.5355314854 | 0.000056 | | 90 | -1.0535646683 | -0.5355486741 | 0.000054 | | 91 | -1.0535646893 | -0.5355651567 | 0.000052 | | 92 | -1.0535647086 | -0.5355809609 | 0.000050 | | 93 | -1.0535647263 | -0.5355961130 | 0.000047 | | 94 | -1.0535647426 | -0.5356106389 | 0.000045 | | 95 | -1.0535647575 | -0.5356245631 | 0.000044 | | 96 | -1.0535647712 | -0.5356379095 | 0.000042 | | 97 | -1.0535647838 | -0.5356507010 | 0.000040 | | 98 | -1.0535647954 | -0.5356629599 | 0.000038 | | 99 | -1.0535648060 | -0.5356747075 | 0.000037 | | 100 | -1.0535648157 | -0.5356859643 | 0.000035 | | 101 | -1.0535648246 | -0.5356967501 | 0.000034 | | 102 | -1.0535648328 | -0.5357070839 | 0.000032 | | 103 | -1.0535648403 | -0.5357169842 | 0.000031 | | 104 | -1.0535648472 | -0.5357264685 | 0.000030 | | 105 | -1.0535648535 | -0.5357355539 | 0.000028 | | 106 | -1.0535648593 | -0.5357442566 | 0.000027 | | 107 | -1.0535648646 | -0.5357525923 | 0.000026 | | 108 | -1.0535648694 | -0.5357605762 | 0.000025 | | 109 | -1.0535648739 | -0.5357682227 | 0.000024 | | 110 | -1.0535648780 | -0.5357755457 | 0.000023 | | 111 | -1.0535648817 | -0.5357825587 | 0.000022 | | 112 | -1.0535648852 | -0.5357892745 | 0.000021 | | 113 | -1.0535648883 | -0.5357957054 | 0.000020 | | 114 | -1.0535648912 | -0.5358018633 | 0.000019 | | 115 | -1.0535648939 | -0.5358077595 | 0.000018 | | 116 | -1.0535648963 | -0.5358134051 | 0.000018 | | 117 | -1.0535648985 | -0.5358188104 | 0.000017 | | 118 | -1.0535649005 | -0.5358239855 | 0.000016 | | 119 | -1.0535649024 | -0.5358289402 | 0.000015 | | 120 | -1.0535649041 | -0.5358336835 | 0.000015 | | 121 | -1.0535649057 | -0.5358382245 | 0.000014 | | 122 | -1.0535649071 | -0.5358425716 | 0.000014 | | 123 | -1.0535649084 | -0.5358467331 | 0.000013 | | 124 | -1.0535649096 | -0.5358507167 | 0.000012 | | 125 | -1.0535649107 | -0.5358545299 | 0.000012 | | 126 | -1.0535649118 | -0.5358581800 | 0.000011 | | 127 | -1.0535649127 | -0.5358616739 | 0.000011 | | 128 | -1.0535649135 | -0.5358650181 | 0.000010 | | 129 | -1.0535649143 | -0.5358682191 | 0.000010 | | 130 | -1.0535649150 | -0.5358712829 | 0.000010 | | 131 | -1.0535649157 | -0.5358742153 | 0.000009 | | 132 | -1.0535649163 | -0.5358770220 | 0.000009 | | 133 | -1.0535649168 | -0.5358797082 | 0.000008 | | 134 | -1.0535649173 | -0.5358822791 | 0.000008 | | 135 | -1.0535649178 | -0.5358847397 | 0.000008 | | 136 | -1.0535649182 | -0.5358870945 | 0.000007 | | 137 | -1.0535649186 | -0.5358893482 | 0.000007 | | 138 | -1.0535649189 | -0.5358915051 | 0.000007 | | 139 | -1.0535649193 | -0.5358935692 | 0.000006 | | 140 | -1.0535649195 | -0.5358955445 | 0.000006 | | 141 | -1.0535649198 | -0.5358974349 | 0.000006 | | 142 | -1.0535649201 | -0.5358992440 | 0.000006 | | 143 | -1.0535649203 | -0.5359009752 | 0.000005 | | 144 | -1.0535649205 | -0.5359026319 | 0.000005 | | 145 | -1.0535649207 | -0.5359042173 | 0.000005 | | 146 | -1.0535649209 | -0.5359057344 | 0.000005 | | 147 | -1.0535649210 | -0.5359071862 | 0.000005 | | 148 | -1.0535649212 | -0.5359085754 | 0.000004 | | 149 | -1.0535649213 | -0.5359099048 | 0.000004 | | 150 | -1.0535649214 | -0.5359111769 | 0.000004 | | 151 | -1.0535649215 | -0.5359123942 | 0.000004 | | 152 | -1.0535649216 | -0.5359135590 | 0.000004 | | 153 | -1.0535649217 | -0.5359146736 | 0.000003 | | 154 | -1.0535649218 | -0.5359157401 | 0.000003 | | 155 | -1.0535649219 | -0.5359167607 | 0.000003 | | 156 | -1.0535649220 | -0.5359177372 | 0.000003 | | 157 | -1.0535649220 | -0.5359186716 | 0.000003 | | 158 | -1.0535649221 | -0.5359195657 | 0.000003 | | 159 | -1.0535649222 | -0.5359204212 | 0.000003 | | 160 | -1.0535649222 | -0.5359212398 | 0.000003 | | 161 | -1.0535649222 | -0.5359220231 | 0.000002 | | 162 | -1.0535649223 | -0.5359227725 | 0.000002 | | 163 | -1.0535649223 | -0.5359234897 | 0.000002 | | 164 | -1.0535649224 | -0.5359241758 | 0.000002 | | 165 | -1.0535649224 | -0.5359248324 | 0.000002 | | 166 | -1.0535649224 | -0.5359254606 | 0.000002 | | 167 | -1.0535649225 | -0.5359260616 | 0.000002 | | 168 | -1.0535649225 | -0.5359266367 | 0.000002 | | 169 | -1.0535649225 | -0.5359271870 | 0.000002 | | 170 | -1.0535649225 | -0.5359277135 | 0.000002 | | 171 | -1.0535649225 | -0.5359282173 | 0.000002 | | 172 | -1.0535649226 | -0.5359286993 | 0.000001 | | 173 | -1.0535649226 | -0.5359291605 | 0.000001 | | 174 | -1.0535649226 | -0.5359296018 | 0.000001 | | 175 | -1.0535649226 | -0.5359300240 | 0.000001 | | 176 | -1.0535649226 | -0.5359304280 | 0.000001 | | 177 | -1.0535649226 | -0.5359308145 | 0.000001 | | 178 | -1.0535649226 | -0.5359311843 | 0.000001 | | 179 | -1.0535649226 | -0.5359315381 | 0.000001 | | 180 | -1.0535649227 | -0.5359318767 | 0.000001 | | 181 | -1.0535649227 | -0.5359322006 | 0.000001 | | 182 | -1.0535649227 | -0.5359325105 | 0.000001 | | 183 | -1.0535649227 | -0.5359328070 | 0.000001 | | 184 | -1.0535649227 | -0.5359330907 | 0.000001 | | 185 | -1.0535649227 | -0.5359333622 | 0.000001 | | 186 | -1.0535649227 | -0.5359336219 | 0.000001 | | 187 | -1.0535649227 | -0.5359338704 | 0.000001 | | 188 | -1.0535649227 | -0.5359341081 | 0.000001 | | 189 | -1.0535649227 | -0.5359343356 | 0.000001 | | 190 | -1.0535649227 | -0.5359345532 | 0.000001 | | 191 | -1.0535649227 | -0.5359347614 | 0.000001 | | 192 | -1.0535649227 | -0.5359349607 | 0.000001 | | 193 | -1.0535649227 | -0.5359351513 | 0.000001 | | 194 | -1.0535649227 | -0.5359353336 | 0.000001 | | 195 | -1.0535649227 | -0.5359355081 | 0.000001 | | 196 | -1.0535649227 | -0.5359356751 | 0.000001 | | 197 | -1.0535649227 | -0.5359358348 | 0.000000 | | 198 | -1.0535649227 | -0.5359359876 | 0.000000 | | 199 | -1.0535649227 | -0.5359361338 | 0.000000 | | 200 | -1.0535649227 | -0.5359362737 | 0.000000 | | 201 | -1.0535649227 | -0.5359364076 | 0.000000 | | 202 | -1.0535649227 | -0.5359365356 | 0.000000 | | 203 | -1.0535649227 | -0.5359366581 | 0.000000 | | 204 | -1.0535649227 | -0.5359367754 | 0.000000 | | 205 | -1.0535649227 | -0.5359368875 | 0.000000 | | 206 | -1.0535649227 | -0.5359369948 | 0.000000 | | 207 | -1.0535649227 | -0.5359370975 | 0.000000 | | 208 | -1.0535649227 | -0.5359371957 | 0.000000 | | 209 | -1.0535649227 | -0.5359372897 | 0.000000 | | 210 | -1.0535649227 | -0.5359373796 | 0.000000 | | 211 | -1.0535649227 | -0.5359374656 | 0.000000 | | 212 | -1.0535649227 | -0.5359375479 | 0.000000 | | 213 | -1.0535649227 | -0.5359376267 | 0.000000 | | 214 | -1.0535649227 | -0.5359377020 | 0.000000 | | 215 | -1.0535649227 | -0.5359377741 | 0.000000 | | 216 | -1.0535649227 | -0.5359378430 | 0.000000 | | 217 | -1.0535649227 | -0.5359379090 | 0.000000 | | 218 | -1.0535649227 | -0.5359379722 | 0.000000 | | 219 | -1.0535649227 | -0.5359380326 | 0.000000 | | 220 | -1.0535649227 | -0.5359380903 | 0.000000 | | 221 | -1.0535649227 | -0.5359381456 | 0.000000 | | 222 | -1.0535649227 | -0.5359381985 | 0.000000 | | 223 | -1.0535649227 | -0.5359382491 | 0.000000 | | 224 | -1.0535649227 | -0.5359382975 | 0.000000 | | 225 | -1.0535649227 | -0.5359383439 | 0.000000 | | 226 | -1.0535649227 | -0.5359383882 | 0.000000 | | 227 | -1.0535649227 | -0.5359384306 | 0.000000 | | 228 | -1.0535649227 | -0.5359384712 | 0.000000 | | 229 | -1.0535649227 | -0.5359385100 | 0.000000 | | 230 | -1.0535649227 | -0.5359385471 | 0.000000 | | 231 | -1.0535649227 | -0.5359385826 | 0.000000 | | 232 | -1.0535649227 | -0.5359386166 | 0.000000 | | 233 | -1.0535649227 | -0.5359386492 | 0.000000 | | 234 | -1.0535649227 | -0.5359386803 | 0.000000 | ---------------------------------------------------------- ------------------------------------------------- Summary ------------------------------------------------- One-electron energy: -1.9832083081 au One-electron a energy: -0.9916041541 au One-electron b energy: -0.9916041541 au Kinetic energy: 0.8284485259 au Kinetic a energy: 0.4142242630 au Kinetic b energy: 0.4142242630 au Potential energy: -2.8116568341 au Potential a energy: -1.4058284170 au Potential b energy: -1.4058284170 au ------------------------------------------------- Two-electron energy: 0.5063016168 au Two-electron aa energy: -0.0000000000 au Two-electron ab energy: 0.5063016168 au Two-electron bb energy: -0.0000000000 au Hartree energy: 1.0422402971 au Hartree aa energy: 0.2679693401 au Hartree ab energy: 0.5063016168 au Hartree bb energy: 0.2679693401 au Exchange energy: -0.5359386803 au Exchange a energy: -0.2679693401 au Exchange b energy: -0.2679693401 au ------------------------------------------------- Electronic energy: -1.4769066913 au Nuclear repulsion: 0.4233417685 au UHF energy: -1.0535649227 au ------------------------------------------------- UHF HOMO a energy: -13.205754 eV UHF LUMO a energy: 2.018664 eV UHF HOMOa-LUMOa gap: 15.224418 eV ------------------------------------------------- UHF HOMO b energy: -13.205754 eV UHF LUMO b energy: 2.018664 eV UHF HOMOb-LUMOb gap : 15.224418 eV ------------------------------------------------- S (exact) : 1.000000 S : 1.181110 (exact) : 0.000000 : 0.098755 ------------------------------------------------- Dipole moment (Debye) X Y Z Tot. -0.000000 -0.000000 -0.000000 0.000000 ------------------------------------------------- ----------------------------------------- UHF spin-up orbital coefficients ----------------------------------------- 1 2 3 4 5 1 0.79049331 -0.47655868 0.09849478 -0.18661373 0.00000000 2 -0.02076941 -0.03255997 0.21848897 0.20135887 0.00000000 3 -0.04251478 0.36525439 -1.98483692 -1.74274087 0.00000000 4 -0.01590046 -1.14078451 1.49209551 2.28840713 0.00000000 5 0.00000000 0.00000000 0.00000000 0.00000000 -0.49166637 6 0.00000000 0.00000000 0.00000000 0.00000000 -0.02251596 7 0.00519331 -0.02210496 -0.02633900 0.15056909 0.00000000 8 0.00000000 0.00000000 0.00000000 0.00000000 1.77074704 9 0.00000000 0.00000000 0.00000000 0.00000000 0.08109171 10 -0.00745571 0.10348024 0.08346125 -0.54362596 0.00000000 11 0.00000000 0.00000000 0.00000000 0.00000000 -0.94204364 12 0.00000000 0.00000000 0.00000000 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0.00000000 41 0.12174875 0.00000000 0.00000000 0.00000000 0.00000000 42 0.00000000 -0.04358041 -1.26899519 -0.11980723 0.62790825 43 -6.44160822 0.00000000 0.00000000 0.00000000 0.00000000 44 -0.77049797 0.00000000 0.00000000 0.00000000 0.00000000 45 0.00000000 1.83243714 2.54392970 0.25237645 -2.67956636 46 0.57686112 0.00000000 0.00000000 0.00000000 0.00000000 47 0.06899990 0.00000000 0.00000000 0.00000000 0.00000000 48 0.00000000 -0.31016169 1.25962618 0.04989912 0.77493092 49 0.00000000 -0.09733614 -0.12508308 -3.53240801 3.70670541 50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 51 0.01010579 0.00000000 0.00000000 0.00000000 0.00000000 52 0.00000000 -0.09733614 -0.12508308 -3.53240801 3.70670541 53 0.00120878 0.00000000 0.00000000 0.00000000 0.00000000 54 0.00000000 -0.78536250 -0.58279825 -3.55150239 3.55737917 55 0.00000000 0.28063061 -0.08970464 -3.27520750 3.60694679 56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 57 -0.03731010 0.00000000 0.00000000 0.00000000 0.00000000 58 0.00000000 0.28063061 -0.08970464 -3.27520750 3.60694679 59 -0.00446276 0.00000000 0.00000000 0.00000000 0.00000000 60 0.00000000 0.84898840 -2.56051726 -3.33436211 3.50110226 61 3.51490850 0.00000000 0.00000000 0.00000000 0.00000000 62 0.18802094 0.00000000 0.00000000 0.00000000 0.00000000 63 0.00000000 -0.26652431 -0.46611993 -0.16917832 0.44919540 64 1.57191487 0.00000000 0.00000000 0.00000000 0.00000000 65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 66 1.68161841 0.00000000 0.00000000 0.00000000 0.00000000 67 0.42042760 0.00000000 0.00000000 0.00000000 0.00000000 68 0.00000000 -0.26652431 -0.46611993 -0.16917832 0.44919540 69 0.20114287 0.00000000 0.00000000 0.00000000 0.00000000 70 0.00000000 -1.24005416 1.15472178 -0.05367552 1.49823471 --------------------------------------- UHF spin-up orbital energies --------------------------------------- 1 1 -0.48530252 2 0.07418453 3 0.23613473 4 0.36214258 5 0.43533360 6 0.43533360 7 0.64659301 8 0.68630974 9 0.68630974 10 0.98917397 11 1.14381475 12 1.24104751 13 1.72660250 14 1.72660250 15 1.78012411 16 1.93118329 17 1.93118329 18 2.01782094 19 2.01782094 20 2.10454862 21 2.10454862 22 2.31591148 23 2.31591148 24 2.39548411 25 2.82778251 26 2.94750998 27 2.94750998 28 3.11089418 29 3.14735865 30 4.10847119 31 4.41051154 32 4.42923731 33 4.42923731 34 4.56826563 35 4.56826563 36 5.13615542 37 5.65069428 38 5.65069428 39 5.80137235 40 5.80137235 41 5.96709744 42 5.96709744 43 6.18567066 44 6.18567066 45 6.65058182 46 6.77816203 47 6.77816203 48 8.10069130 49 8.10069130 50 8.15661660 51 8.15661660 52 8.25688742 53 8.25688742 54 8.35838423 55 8.35838423 56 8.53387004 57 8.53387004 58 8.67554239 59 9.08877548 60 9.40152070 61 9.67206248 62 9.67206248 63 9.70720902 64 9.74088271 65 9.82975308 66 9.82975308 67 10.17108323 68 11.28009403 69 22.68394105 70 24.58806439 --------------------------------------- UHF spin-down orbital energies --------------------------------------- 1 1 -0.48530252 2 0.07418453 3 0.23613473 4 0.36214258 5 0.43533360 6 0.43533360 7 0.64659301 8 0.68630974 9 0.68630974 10 0.98917397 11 1.14381475 12 1.24104751 13 1.72660250 14 1.72660250 15 1.78012411 16 1.93118329 17 1.93118329 18 2.01782094 19 2.01782094 20 2.10454862 21 2.10454862 22 2.31591148 23 2.31591148 24 2.39548411 25 2.82778251 26 2.94750998 27 2.94750998 28 3.11089418 29 3.14735865 30 4.10847119 31 4.41051154 32 4.42923731 33 4.42923731 34 4.56826563 35 4.56826563 36 5.13615542 37 5.65069428 38 5.65069428 39 5.80137235 40 5.80137235 41 5.96709744 42 5.96709744 43 6.18567066 44 6.18567066 45 6.65058182 46 6.77816203 47 6.77816203 48 8.10069130 49 8.10069130 50 8.15661660 51 8.15661660 52 8.25688742 53 8.25688742 54 8.35838423 55 8.35838423 56 8.53387004 57 8.53387004 58 8.67554239 59 9.08877548 60 9.40152070 61 9.67206248 62 9.67206248 63 9.70720902 64 9.74088271 65 9.82975308 66 9.82975308 67 10.17108323 68 11.28009403 69 22.68394105 70 24.58806439 Total CPU time for UHF = 20.204 seconds AO to MO transformation... Please be patient Total CPU time for AO to MO transformation = 14.924 seconds ************************************************ | Configuration Interaction Singles | ************************************************ ------------------------------------------------------------- UCIS calculation: spin-conserved manifold ------------------------------------------------------------- | State | Excitation energy (au) | Excitation energy (eV) | ------------------------------------------------------------- | 1 | 0.156298 | 4.253093 | | 2 | 0.350918 | 9.548952 | | 3 | 0.421828 | 11.478522 | | 4 | 0.496944 | 13.522546 | | 5 | 0.514245 | 13.993315 | | 6 | 0.514245 | 13.993315 | | 7 | 0.540709 | 14.713434 | | 8 | 0.624032 | 16.980765 | | 9 | 0.630242 | 17.149749 | | 10 | 0.630242 | 17.149749 | | 11 | 0.758883 | 20.650253 | | 12 | 0.814545 | 22.164899 | | 13 | 0.814545 | 22.164899 | | 14 | 0.827583 | 22.519692 | | 15 | 0.859998 | 23.401731 | | 16 | 0.859998 | 23.401731 | | 17 | 1.130543 | 30.763646 | | 18 | 1.169454 | 31.822455 | | 19 | 1.215244 | 33.068461 | | 20 | 1.290613 | 35.119364 | ------------------------------------------------------------- --------------------------------------------------------------- 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 1.790549 3.206066 0.750043 3 -0.000000 0.000000 -0.156840 0.024599 0.006918 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 -0.494239 0.244272 0.101622 9 -1.329780 -0.314562 0.000000 1.867265 0.784552 10 -0.314562 1.329780 -0.000000 1.867265 0.784552 11 -0.000000 0.000000 -0.151143 0.022844 0.011557 12 0.033364 -0.000349 0.000000 0.001113 0.000605 13 -0.000349 -0.033364 0.000000 0.001113 0.000605 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 -0.075720 0.005734 0.004470 19 0.000000 0.000000 0.046368 0.002150 0.001742 20 0.000000 -0.000000 -0.000000 0.000000 0.000000 --------------------------------------------------------------- ------------------------------------------------------------- Excitation n. 1: 4.253093 eV f = 0.0000 = 1.7972 ------------------------------------------------------------- 1A -> 2A = 0.654852 1A -> 4A = 0.259594 1B -> 2B = 0.654852 1B -> 4B = 0.259594 ------------------------------------------------------------- Excitation n. 2: 9.548952 eV f = 0.7500 = 0.0506 ------------------------------------------------------------- 1A -> 2A = 0.691526 1A -> 3A = -0.142127 1B -> 2B = -0.691526 1B -> 3B = -0.142127 ------------------------------------------------------------- Excitation n. 3: 11.478522 eV f = 0.0069 = 1.9016 ------------------------------------------------------------- 1A -> 2A = -0.145458 1A -> 3A = -0.685275 1B -> 2B = 0.145458 1B -> 3B = -0.685275 ------------------------------------------------------------- Excitation n. 4: 13.522546 eV f = 0.0000 = 0.3926 ------------------------------------------------------------- 1A -> 3A = -0.674377 1A -> 4A = -0.187504 1B -> 3B = 0.674377 1B -> 4B = -0.187504 ------------------------------------------------------------- Excitation n. 5: 13.993315 eV f = 0.0000 = 1.9368 ------------------------------------------------------------- 1A -> 5A = -0.392165 1A -> 6A = 0.585376 1B -> 6B = 0.699733 ------------------------------------------------------------- Excitation n. 6: 13.993315 eV f = 0.0000 = 1.9368 ------------------------------------------------------------- 1A -> 5A = -0.585376 1A -> 6A = -0.392165 1B -> 5B = 0.699733 ------------------------------------------------------------- Excitation n. 7: 14.713434 eV f = 0.0000 = 1.6088 ------------------------------------------------------------- 1A -> 2A = -0.249583 1A -> 3A = -0.211141 1A -> 4A = 0.621118 1B -> 2B = -0.249583 1B -> 3B = 0.211141 1B -> 4B = 0.621118 ------------------------------------------------------------- Excitation n. 8: 16.980765 eV f = 0.1016 = 0.0593 ------------------------------------------------------------- 1A -> 4A = -0.705254 1B -> 4B = 0.705254 ------------------------------------------------------------- Excitation n. 9: 17.149749 eV f = 0.7846 = 0.0774 ------------------------------------------------------------- 1A -> 5A = 0.692628 1A -> 6A = 0.130707 1B -> 5B = 0.676190 1B -> 6B = 0.198959 ------------------------------------------------------------- Excitation n. 10: 17.149749 eV f = 0.7846 = 0.0774 ------------------------------------------------------------- 1A -> 5A = 0.130707 1A -> 6A = -0.692628 1B -> 5B = -0.198959 1B -> 6B = 0.676190 ------------------------------------------------------------- Excitation n. 11: 20.650253 eV f = 0.0116 = 1.9312 ------------------------------------------------------------- 1A -> 7A = 0.699201 1B -> 7B = 0.699201 ------------------------------------------------------------- Excitation n. 12: 22.164899 eV f = 0.0006 = 1.9221 ------------------------------------------------------------- 1A -> 8A = 0.701979 1B -> 8B = 0.703544 ------------------------------------------------------------- Excitation n. 13: 22.164899 eV f = 0.0006 = 1.9221 ------------------------------------------------------------- 1A -> 9A = -0.701979 1B -> 9B = 0.703544 ------------------------------------------------------------- Excitation n. 14: 22.519692 eV f = 0.0000 = 0.0641 ------------------------------------------------------------- 1A -> 7A = -0.704269 1B -> 7B = 0.704269 ------------------------------------------------------------- Excitation n. 15: 23.401731 eV f = 0.0000 = 0.0634 ------------------------------------------------------------- 1A -> 8A = 0.705865 1B -> 8B = -0.703785 ------------------------------------------------------------- Excitation n. 16: 23.401731 eV f = 0.0000 = 0.0634 ------------------------------------------------------------- 1A -> 9A = -0.705865 1B -> 9B = -0.703785 ------------------------------------------------------------- Excitation n. 17: 30.763646 eV f = 0.0000 = 1.9302 ------------------------------------------------------------- 1A -> 10A = -0.696738 1B -> 10B = 0.696738 ------------------------------------------------------------- Excitation n. 18: 31.822455 eV f = 0.0045 = 0.1132 ------------------------------------------------------------- 1A -> 10A = 0.699161 1B -> 10B = 0.699161 ------------------------------------------------------------- Excitation n. 19: 33.068461 eV f = 0.0017 = 1.8519 ------------------------------------------------------------- 1A -> 11A = 0.694679 1B -> 11B = 0.694679 ------------------------------------------------------------- Excitation n. 20: 35.119364 eV f = 0.0000 = 0.5148 ------------------------------------------------------------- 1A -> 11A = -0.656461 1A -> 12A = 0.251137 1B -> 11B = 0.656461 1B -> 12B = -0.251137 Thomas-Reiche-Kuhn sum rule = 2.446666 Total CPU time for CIS = 0.006 seconds Total CPU time for QuAcK = 36.303 seconds