210 significant shell pairs computed in 0.000114 seconds 0 Computed Electron repulsion integrals Integrals in parallel in 4.317561 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 2.8345891882 ------------------ Nuclear repulsion energy = 0.3527848071 ------------------ 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 = 1.165 seconds Lowdin orthogonalization ************************************************ * Unrestricted Hartree-Fock calculation * ************************************************ ---------------------------------------------------------- | # | E(UHF) | Ex(UHF) | Conv | ---------------------------------------------------------- | 1 | -0.9713644114 | -0.5561635362 | 1.000000 | | 2 | -1.0059591092 | -0.5021964695 | 0.019055 | | 3 | -1.0086595145 | -0.4931070360 | 0.012989 | | 4 | -1.0100575061 | -0.4948069436 | 0.013264 | | 5 | -1.0116274995 | -0.4998816795 | 0.014248 | | 6 | -1.0133963412 | -0.5066406970 | 0.014847 | | 7 | -1.0152620409 | -0.5145203328 | 0.014904 | | 8 | -1.0170821853 | -0.5230754390 | 0.014371 | | 9 | -1.0187153608 | -0.5318059723 | 0.013286 | | 10 | -1.0200620172 | -0.5402066572 | 0.011776 | | 11 | -1.0210863825 | -0.5478625182 | 0.010038 | | 12 | -1.0218107267 | -0.5545132452 | 0.008271 | | 13 | -1.0222916084 | -0.5600620050 | 0.006622 | | 14 | -1.0225945605 | -0.5645418234 | 0.005181 | | 15 | -1.0227775393 | -0.5680660777 | 0.003981 | | 16 | -1.0228844610 | -0.5707836601 | 0.003016 | | 17 | -1.0229453700 | -0.5728476000 | 0.002261 | | 18 | -1.0229794045 | -0.5743973341 | 0.001681 | | 19 | -1.0229981490 | -0.5755511359 | 0.001243 | | 20 | -1.0230083622 | -0.5764047854 | 0.000915 | | 21 | -1.0230138829 | -0.5770334541 | 0.000671 | | 22 | -1.0230168497 | -0.5774948694 | 0.000491 | | 23 | -1.0230184371 | -0.5778326891 | 0.000359 | | 24 | -1.0230192839 | -0.5780795719 | 0.000262 | | 25 | -1.0230197345 | -0.5782597584 | 0.000191 | | 26 | -1.0230199740 | -0.5783911401 | 0.000139 | | 27 | -1.0230201010 | -0.5784868688 | 0.000101 | | 28 | -1.0230201684 | -0.5785565841 | 0.000074 | | 29 | -1.0230202041 | -0.5786073359 | 0.000054 | | 30 | -1.0230202230 | -0.5786442725 | 0.000039 | | 31 | -1.0230202330 | -0.5786711494 | 0.000028 | | 32 | -1.0230202383 | -0.5786907034 | 0.000021 | | 33 | -1.0230202411 | -0.5787049283 | 0.000015 | | 34 | -1.0230202425 | -0.5787152756 | 0.000011 | | 35 | -1.0230202433 | -0.5787228019 | 0.000008 | | 36 | -1.0230202437 | -0.5787282762 | 0.000006 | | 37 | -1.0230202440 | -0.5787322577 | 0.000004 | | 38 | -1.0230202441 | -0.5787351534 | 0.000003 | | 39 | -1.0230202441 | -0.5787372595 | 0.000002 | | 40 | -1.0230202442 | -0.5787387912 | 0.000002 | | 41 | -1.0230202442 | -0.5787399052 | 0.000001 | | 42 | -1.0230202442 | -0.5787407154 | 0.000001 | | 43 | -1.0230202442 | -0.5787413046 | 0.000001 | | 44 | -1.0230202442 | -0.5787417331 | 0.000000 | | 45 | -1.0230202442 | -0.5787420448 | 0.000000 | | 46 | -1.0230202442 | -0.5787422714 | 0.000000 | | 47 | -1.0230202442 | -0.5787424363 | 0.000000 | | 48 | -1.0230202442 | -0.5787425561 | 0.000000 | | 49 | -1.0230202442 | -0.5787426433 | 0.000000 | ---------------------------------------------------------- ------------------------------------------------- Summary ------------------------------------------------- One-electron energy: -1.7647488711 au One-electron a energy: -0.8823744356 au One-electron b energy: -0.8823744356 au Kinetic energy: 0.9061116754 au Kinetic a energy: 0.4530558377 au Kinetic b energy: 0.4530558377 au Potential energy: -2.6708605465 au Potential a energy: -1.3354302732 au Potential b energy: -1.3354302732 au ------------------------------------------------- Two-electron energy: 0.3889438198 au Two-electron aa energy: -0.0000000000 au Two-electron ab energy: 0.3889438198 au Two-electron bb energy: 0.0000000000 au Hartree energy: 0.9676864631 au Hartree aa energy: 0.2893713217 au Hartree ab energy: 0.3889438198 au Hartree bb energy: 0.2893713217 au Exchange energy: -0.5787426433 au Exchange a energy: -0.2893713217 au Exchange b energy: -0.2893713217 au ------------------------------------------------- Electronic energy: -1.3758050513 au Nuclear repulsion: 0.3527848071 au UHF energy: -1.0230202442 au ------------------------------------------------- UHF HOMO a energy: -13.426930 eV UHF LUMO a energy: 1.859696 eV UHF HOMOa-LUMOa gap: 15.286626 eV ------------------------------------------------- UHF HOMO b energy: -13.426930 eV UHF LUMO b energy: 1.859696 eV UHF HOMOb-LUMOb gap : 15.286626 eV ------------------------------------------------- S (exact) : 1.000000 S : 1.818186 (exact) : 0.000000 : 0.576450 ------------------------------------------------- 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 0.93903947 0.33364209 -0.09661328 0.14471148 0.00000000 2 -0.01043042 0.01905124 -0.23926327 -0.11679399 0.00000000 3 -0.01424859 -0.15860206 2.36590049 1.13026359 0.00000000 4 -0.00006398 0.68806474 -1.99592936 -1.62061634 0.00000000 5 0.00000000 0.00000000 0.00000000 0.00000000 0.18043222 6 0.00000000 0.00000000 0.00000000 0.00000000 -0.49589001 7 0.00210071 0.01537325 0.01933228 -0.15893355 0.00000000 8 0.00000000 0.00000000 0.00000000 0.00000000 -0.64987749 9 0.00000000 0.00000000 0.00000000 0.00000000 1.78608766 10 -0.00445344 -0.07417468 -0.06772567 0.57165281 0.00000000 11 0.00000000 0.00000000 0.00000000 0.00000000 0.35961800 12 0.00000000 0.00000000 0.00000000 0.00000000 -0.98835441 13 0.01152300 -0.01820813 0.04079733 -0.29757484 0.00000000 14 0.00079290 0.00143103 -0.02153977 -0.00698130 0.00000000 15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 16 0.00000000 0.00000000 0.00000000 0.00000000 0.00064782 17 0.00079290 0.00143103 -0.02153977 -0.00698130 0.00000000 18 0.00000000 0.00000000 0.00000000 0.00000000 -0.00178043 19 0.00090228 0.00180029 -0.02061304 -0.00989278 0.00000000 20 0.00040888 0.02010401 -0.25102740 -0.11054460 0.00000000 21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 22 0.00000000 0.00000000 0.00000000 0.00000000 -0.00416154 23 0.00040888 0.02010401 -0.25102740 -0.11054460 0.00000000 24 0.00000000 0.00000000 0.00000000 0.00000000 0.01143735 25 0.00281057 0.01149128 -0.25106986 -0.09210853 0.00000000 26 0.00000000 0.00000000 0.00000000 0.00000000 0.26254243 27 0.00000000 0.00000000 0.00000000 0.00000000 -0.32269020 28 0.00103832 0.01143051 0.00842635 -0.10167079 0.00000000 29 0.00000000 0.00000000 0.00000000 0.00000000 0.11741254 30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 31 0.00000000 0.00000000 0.00000000 0.00000000 0.11756898 32 0.00000000 0.00000000 0.00000000 0.00000000 -0.72155722 33 0.00103832 0.01143051 0.00842635 -0.10167079 0.00000000 34 0.00000000 0.00000000 0.00000000 0.00000000 -0.32312014 35 0.00301049 0.02517052 0.03195815 -0.22940400 0.00000000 36 0.26138498 -0.72424754 -0.08808978 -0.11690206 0.00000000 37 -0.01944531 -0.02916000 -0.11548966 0.33615498 0.00000000 38 -0.05470590 0.72938600 1.01641317 -2.67221723 0.00000000 39 -0.03774645 -1.16690384 -0.18220990 2.41188807 0.00000000 40 0.00000000 0.00000000 0.00000000 0.00000000 0.14609606 41 0.00000000 0.00000000 0.00000000 0.00000000 -0.40152241 42 -0.00354430 0.02683472 -0.09270983 -0.07338533 0.00000000 43 0.00000000 0.00000000 0.00000000 0.00000000 -0.52963372 44 0.00000000 0.00000000 0.00000000 0.00000000 1.45561627 45 0.00243548 -0.10409381 0.34133244 0.26582999 0.00000000 46 0.00000000 0.00000000 0.00000000 0.00000000 0.26881497 47 0.00000000 0.00000000 0.00000000 0.00000000 -0.73879634 48 -0.01752192 0.03508847 -0.14247071 -0.13156242 0.00000000 49 0.00068550 -0.00776602 -0.01075746 0.02075979 0.00000000 50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 51 0.00000000 0.00000000 0.00000000 0.00000000 -0.00068415 52 0.00068550 -0.00776602 -0.01075746 0.02075979 0.00000000 53 0.00000000 0.00000000 0.00000000 0.00000000 0.00188029 54 0.00120547 -0.00803176 -0.00828057 0.02174990 0.00000000 55 0.00052270 -0.07468168 -0.11303781 0.28465418 0.00000000 56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 57 0.00000000 0.00000000 0.00000000 0.00000000 0.00460546 58 0.00052270 -0.07468168 -0.11303781 0.28465418 0.00000000 59 0.00000000 0.00000000 0.00000000 0.00000000 -0.01265740 60 0.00425754 -0.07067324 -0.12631428 0.27157225 0.00000000 61 0.00000000 0.00000000 0.00000000 0.00000000 0.21332754 62 0.00000000 0.00000000 0.00000000 0.00000000 -0.26220031 63 -0.00118212 0.01871202 -0.05723605 -0.05037166 0.00000000 64 0.00000000 0.00000000 0.00000000 0.00000000 0.09540298 65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 66 0.00000000 0.00000000 0.00000000 0.00000000 0.09543067 67 0.00000000 0.00000000 0.00000000 0.00000000 -0.58629772 68 -0.00118212 0.01871202 -0.05723605 -0.05037166 0.00000000 69 0.00000000 0.00000000 0.00000000 0.00000000 -0.26227642 70 -0.00379822 0.03996599 -0.13827538 -0.10172002 0.00000000 6 7 8 9 10 1 0.00000000 -0.11575225 0.00000000 0.00000000 0.61940367 2 0.00000000 -0.08187127 0.00000000 0.00000000 -0.05980423 3 0.00000000 0.87939114 0.00000000 0.00000000 0.38752524 4 0.00000000 -0.35482597 0.00000000 0.00000000 1.01565397 5 0.49589001 0.00000000 0.16868246 -0.49830031 0.00000000 6 0.18043222 0.00000000 -0.49830031 -0.16868246 0.00000000 7 0.00000000 -0.54378169 0.00000000 0.00000000 0.71743561 8 -1.78608766 0.00000000 -0.61266934 1.80987004 0.00000000 9 -0.64987749 0.00000000 1.80987004 0.61266934 0.00000000 10 0.00000000 1.97583906 0.00000000 0.00000000 -2.64497461 11 0.98835441 0.00000000 0.38640643 -1.14147284 0.00000000 12 0.35961800 0.00000000 -1.14147284 -0.38640643 0.00000000 13 0.00000000 -1.12572278 0.00000000 0.00000000 2.47762249 14 0.00000000 -0.00386420 0.00000000 0.00000000 0.01616142 15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 16 0.00178043 0.00000000 -0.00000979 0.00002893 0.00000000 17 0.00000000 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0.11756898 0.00000000 -0.32427045 -0.10977062 0.00000000 35 0.00000000 -0.80458492 0.00000000 0.00000000 1.01502074 36 0.00000000 -0.04323730 0.00000000 0.00000000 -0.39392240 37 0.00000000 -0.12743630 0.00000000 0.00000000 0.18629774 38 0.00000000 1.16383924 0.00000000 0.00000000 -0.94937692 39 0.00000000 -0.41052650 0.00000000 0.00000000 -0.95779360 40 0.40152241 0.00000000 -0.21559751 0.63689082 0.00000000 41 0.14609606 0.00000000 0.63689082 0.21559751 0.00000000 42 0.00000000 0.51594960 0.00000000 0.00000000 0.80940176 43 -1.45561627 0.00000000 0.78702483 -2.32492891 0.00000000 44 -0.52963372 0.00000000 -2.32492891 -0.78702483 0.00000000 45 0.00000000 -1.88525529 0.00000000 0.00000000 -2.99482786 46 0.73879634 0.00000000 -0.46222751 1.36545386 0.00000000 47 0.26881497 0.00000000 1.36545386 0.46222751 0.00000000 48 0.00000000 0.95905031 0.00000000 0.00000000 2.60704484 49 0.00000000 -0.00445435 0.00000000 0.00000000 -0.01111401 50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 51 -0.00188029 0.00000000 -0.00004254 0.00012567 0.00000000 52 0.00000000 -0.00445435 0.00000000 0.00000000 -0.01111401 53 -0.00068415 0.00000000 0.00012567 0.00004254 0.00000000 54 0.00000000 -0.01194834 0.00000000 0.00000000 0.00871257 55 0.00000000 -0.11243937 0.00000000 0.00000000 0.06712987 56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 57 0.01265740 0.00000000 0.00081886 -0.00241897 0.00000000 58 0.00000000 -0.11243937 0.00000000 0.00000000 0.06712987 59 0.00460546 0.00000000 -0.00241897 -0.00081886 0.00000000 60 0.00000000 -0.09040777 0.00000000 0.00000000 -0.03541453 61 0.58629772 0.00000000 -0.31276652 0.92393517 0.00000000 62 0.09540298 0.00000000 0.41319637 0.13987344 0.00000000 63 0.00000000 0.32953459 0.00000000 0.00000000 0.51754229 64 0.26220031 0.00000000 -0.13987344 0.41319637 0.00000000 65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 66 0.26227642 0.00000000 -0.14063868 0.41545695 0.00000000 67 0.21332754 0.00000000 0.92393517 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0.00000000 0.00000000 16 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 17 0.18765888 -0.35733349 0.05585352 -3.51367435 -3.62302873 18 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 19 0.18049599 -0.82414063 0.54409838 -3.44303506 -3.59930891 20 -0.11554374 0.51286442 -0.11631424 -3.26523321 -3.45798639 21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 22 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 23 -0.11554374 0.51286442 -0.11631424 -3.26523321 -3.45798639 24 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 25 -0.96996081 1.21841620 -1.45437370 -3.23352444 -3.86769362 26 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 27 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 28 1.13371020 -2.06278117 -0.34686987 0.11177474 0.50511808 29 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 31 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 32 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 33 1.13371020 -2.06278117 -0.34686987 0.11177474 0.50511808 34 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 35 1.93883207 -3.97728409 -1.92748867 0.12998506 0.94435298 36 9.86773589 3.07691052 4.77415128 -54.82482114 55.92275144 37 -2.01361343 -0.82867505 -1.22538701 26.55670620 -26.90730737 38 -6.38771744 -1.84150641 -2.61039938 32.13335450 -33.52406649 39 -2.70722252 -0.82774319 -1.06577749 15.52300758 -15.49730095 40 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 41 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 42 2.10399688 -0.28470645 0.24315775 -0.10560190 0.65302295 43 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 44 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 45 -9.67085302 0.39525328 1.64710977 0.28951019 -2.40926360 46 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 47 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 48 0.48965738 0.04746012 -0.92191710 0.02786799 0.28231099 49 -0.39089361 -0.01068660 -0.04228795 -3.54749986 3.59006134 50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 51 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 52 -0.39089361 -0.01068660 -0.04228795 -3.54749986 3.59006134 53 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 54 -0.81383503 -0.24361746 -0.52472362 -3.47671023 3.56701898 55 0.49313110 0.14988591 0.09730847 -3.29766399 3.42744281 56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 57 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 58 0.49313110 0.14988591 0.09730847 -3.29766399 3.42744281 59 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 60 1.54934590 -0.23097574 1.43317404 -3.26955821 3.83739502 61 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 62 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 63 2.40161783 0.00532400 -0.30161155 -0.11648366 0.50411310 64 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 66 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 67 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 68 2.40161783 0.00532400 -0.30161155 -0.11648366 0.50411310 69 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 70 4.50244717 0.20465276 -1.82884450 -0.13905729 0.94323848 --------------------------------------- UHF spin-up orbital energies --------------------------------------- 1 1 -0.49343058 2 0.06834257 3 0.24185743 4 0.35150491 5 0.43252267 6 0.43252267 7 0.59658597 8 0.65424632 9 0.65424632 10 0.94395322 11 1.15710180 12 1.23953058 13 1.67338361 14 1.75382273 15 1.75382273 16 1.94994309 17 1.94994309 18 1.97149064 19 1.97149064 20 1.98003485 21 1.98003485 22 2.22370649 23 2.22370649 24 2.28754409 25 2.55568935 26 2.72138203 27 2.72138203 28 3.05923411 29 3.12491583 30 3.68741640 31 4.41948866 32 4.41948866 33 4.54009371 34 4.54009371 35 4.56162030 36 4.86797074 37 5.68778715 38 5.68778715 39 5.85319878 40 5.85319878 41 5.94098936 42 6.03822009 43 6.03822009 44 6.10018365 45 6.10018365 46 6.32359477 47 6.32359477 48 7.02339033 49 7.02339033 50 8.08211246 51 8.08838272 52 8.08838272 53 8.19819810 54 8.19819810 55 8.22348720 56 8.22348720 57 8.60084053 58 8.60084053 59 8.83052298 60 9.20984289 61 9.58241960 62 9.70717261 63 9.70717261 64 9.76328474 65 9.76328474 66 9.88809692 67 9.93216058 68 10.28373766 69 22.56802664 70 23.54681830 --------------------------------------- UHF spin-down orbital energies --------------------------------------- 1 1 -0.49343058 2 0.06834257 3 0.24185743 4 0.35150491 5 0.43252267 6 0.43252267 7 0.59658597 8 0.65424632 9 0.65424632 10 0.94395322 11 1.15710180 12 1.23953058 13 1.67338361 14 1.75382273 15 1.75382273 16 1.94994309 17 1.94994309 18 1.97149064 19 1.97149064 20 1.98003485 21 1.98003485 22 2.22370649 23 2.22370649 24 2.28754409 25 2.55568935 26 2.72138203 27 2.72138203 28 3.05923411 29 3.12491583 30 3.68741640 31 4.41948866 32 4.41948866 33 4.54009371 34 4.54009371 35 4.56162030 36 4.86797074 37 5.68778715 38 5.68778715 39 5.85319878 40 5.85319878 41 5.94098936 42 6.03822009 43 6.03822009 44 6.10018365 45 6.10018365 46 6.32359477 47 6.32359477 48 7.02339033 49 7.02339033 50 8.08211246 51 8.08838272 52 8.08838272 53 8.19819810 54 8.19819810 55 8.22348720 56 8.22348720 57 8.60084053 58 8.60084053 59 8.83052298 60 9.20984289 61 9.58241960 62 9.70717261 63 9.70717261 64 9.76328474 65 9.76328474 66 9.88809692 67 9.93216058 68 10.28373766 69 22.56802664 70 23.54681830 Total CPU time for UHF = 4.005 seconds AO to MO transformation... Please be patient Total CPU time for AO to MO transformation = 16.564 seconds ************************************************ | Configuration Interaction Singles | ************************************************ ------------------------------------------------------------- UCIS calculation: spin-conserved manifold ------------------------------------------------------------- | State | Excitation energy (au) | Excitation energy (eV) | ------------------------------------------------------------- | 1 | 0.233360 | 6.350039 | | 2 | 0.330226 | 8.985915 | | 3 | 0.442993 | 12.054453 | | 4 | 0.484364 | 13.180221 | | 5 | 0.534916 | 14.555797 | | 6 | 0.534916 | 14.555797 | | 7 | 0.581763 | 15.830584 | | 8 | 0.614381 | 16.718160 | | 9 | 0.616724 | 16.781924 | | 10 | 0.616724 | 16.781924 | | 11 | 0.729585 | 19.853006 | | 12 | 0.780745 | 21.245165 | | 13 | 0.822659 | 22.385701 | | 14 | 0.822659 | 22.385701 | | 15 | 0.851636 | 23.174184 | | 16 | 0.851636 | 23.174184 | | 17 | 1.111774 | 30.252916 | | 18 | 1.136927 | 30.937346 | | 19 | 1.248320 | 33.968518 | | 20 | 1.276127 | 34.725187 | ------------------------------------------------------------- --------------------------------------------------------------- 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 -1.573251 2.475119 0.544900 3 -0.000000 -0.000000 0.109603 0.012013 0.003548 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 -0.282028 0.079540 0.032579 9 1.325692 -0.276936 0.000000 1.834152 0.754111 10 -0.276936 -1.325692 -0.000000 1.834152 0.754111 11 -0.000000 -0.000000 0.466617 0.217731 0.105902 12 0.000000 -0.000000 0.000000 0.000000 0.000000 13 -0.097876 0.043909 -0.000000 0.011508 0.006311 14 0.043909 0.097876 -0.000000 0.011508 0.006311 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 -0.117379 0.013778 0.010443 19 -0.000000 0.000000 0.073512 0.005404 0.004497 20 0.000000 -0.000000 0.000000 0.000000 0.000000 --------------------------------------------------------------- ------------------------------------------------------------- Excitation n. 1: 6.350039 eV f = 0.0000 = 0.8457 ------------------------------------------------------------- 1A -> 2A = 0.673678 1A -> 4A = 0.204250 1B -> 2B = 0.673678 1B -> 4B = -0.204250 ------------------------------------------------------------- Excitation n. 2: 8.985915 eV f = 0.5449 = 0.1005 ------------------------------------------------------------- 1A -> 2A = 0.679819 1A -> 3A = -0.164723 1B -> 2B = -0.679819 1B -> 3B = -0.164723 ------------------------------------------------------------- Excitation n. 3: 12.054453 eV f = 0.0035 = 1.5089 ------------------------------------------------------------- 1A -> 2A = 0.174351 1A -> 3A = 0.679822 1B -> 2B = -0.174351 1B -> 3B = 0.679822 ------------------------------------------------------------- Excitation n. 4: 13.180221 eV f = 0.0000 = 0.8530 ------------------------------------------------------------- 1A -> 3A = -0.680621 1A -> 4A = -0.160743 1B -> 3B = 0.680621 1B -> 4B = 0.160743 ------------------------------------------------------------- Excitation n. 5: 14.555797 eV f = 0.0000 = 1.5772 ------------------------------------------------------------- 1A -> 6A = 0.694830 1B -> 5B = -0.503421 1B -> 6B = 0.486512 ------------------------------------------------------------- Excitation n. 6: 14.555797 eV f = 0.0000 = 1.5772 ------------------------------------------------------------- 1A -> 5A = -0.694830 1B -> 5B = 0.486512 1B -> 6B = 0.503421 ------------------------------------------------------------- Excitation n. 7: 15.830584 eV f = 0.0000 = 1.1388 ------------------------------------------------------------- 1A -> 2A = -0.192336 1A -> 3A = -0.182844 1A -> 4A = 0.652123 1B -> 2B = -0.192336 1B -> 3B = 0.182844 1B -> 4B = -0.652123 ------------------------------------------------------------- Excitation n. 8: 16.718160 eV f = 0.0326 = 0.4558 ------------------------------------------------------------- 1A -> 4A = 0.695471 1B -> 4B = 0.695471 ------------------------------------------------------------- Excitation n. 9: 16.781924 eV f = 0.7541 = 0.4715 ------------------------------------------------------------- 1A -> 5A = 0.365128 1A -> 6A = 0.589039 1A -> 9A = -0.119518 1B -> 5B = 0.690174 1B -> 8B = 0.134296 ------------------------------------------------------------- Excitation n. 10: 16.781924 eV f = 0.7541 = 0.4715 ------------------------------------------------------------- 1A -> 5A = 0.589039 1A -> 6A = -0.365128 1A -> 8A = 0.119518 1B -> 6B = 0.690174 1B -> 9B = -0.134296 ------------------------------------------------------------- Excitation n. 11: 19.853006 eV f = 0.1059 = 1.5557 ------------------------------------------------------------- 1A -> 7A = -0.689148 1B -> 7B = 0.689148 ------------------------------------------------------------- Excitation n. 12: 21.245165 eV f = 0.0000 = 0.3997 ------------------------------------------------------------- 1A -> 7A = 0.697600 1A -> 10A = -0.100537 1B -> 7B = 0.697600 1B -> 10B = -0.100537 ------------------------------------------------------------- Excitation n. 13: 22.385701 eV f = 0.0063 = 1.5264 ------------------------------------------------------------- 1A -> 8A = -0.470735 1A -> 9A = 0.507214 1B -> 5B = 0.138240 1B -> 8B = -0.617330 1B -> 9B = 0.312666 ------------------------------------------------------------- Excitation n. 14: 22.385701 eV f = 0.0063 = 1.5264 ------------------------------------------------------------- 1A -> 8A = -0.507214 1A -> 9A = -0.470735 1B -> 6B = 0.138240 1B -> 8B = 0.312666 1B -> 9B = 0.617330 ------------------------------------------------------------- Excitation n. 15: 23.174184 eV f = 0.0000 = 0.4241 ------------------------------------------------------------- 1A -> 8A = -0.297188 1A -> 9A = 0.634667 1B -> 8B = 0.692002 1B -> 9B = -0.110709 ------------------------------------------------------------- Excitation n. 16: 23.174184 eV f = 0.0000 = 0.4241 ------------------------------------------------------------- 1A -> 8A = -0.634667 1A -> 9A = -0.297188 1B -> 8B = -0.110709 1B -> 9B = -0.692002 ------------------------------------------------------------- Excitation n. 17: 30.252916 eV f = 0.0000 = 1.5790 ------------------------------------------------------------- 1A -> 10A = -0.690871 1B -> 10B = -0.690871 ------------------------------------------------------------- Excitation n. 18: 30.937346 eV f = 0.0104 = 0.4426 ------------------------------------------------------------- 1A -> 10A = -0.692334 1A -> 11A = -0.105530 1B -> 10B = 0.692334 1B -> 11B = -0.105530 ------------------------------------------------------------- Excitation n. 19: 33.968518 eV f = 0.0045 = 1.3163 ------------------------------------------------------------- 1A -> 10A = 0.100170 1A -> 11A = -0.693607 1B -> 10B = -0.100170 1B -> 11B = -0.693607 ------------------------------------------------------------- Excitation n. 20: 34.725187 eV f = 0.0000 = 0.9797 ------------------------------------------------------------- 1A -> 11A = -0.668270 1A -> 12A = 0.207164 1B -> 11B = 0.668270 1B -> 12B = 0.207164 Thomas-Reiche-Kuhn sum rule = 2.222713 Total CPU time for CIS = 0.006 seconds Total CPU time for QuAcK = 21.742 seconds