209 significant shell pairs computed in 0.000093 seconds 0 Computed Electron repulsion integrals Integrals in parallel in 2.835058 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 6.6140414391 ------------------ Nuclear repulsion energy = 0.1511934888 ------------------ 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 = 0.820 seconds Lowdin orthogonalization ************************************************ * Unrestricted Hartree-Fock calculation * ************************************************ ---------------------------------------------------------- | # | E(UHF) | Ex(UHF) | Conv | ---------------------------------------------------------- | 1 | -0.7910097241 | -0.3920801822 | 1.000000 | | 2 | -0.8678791838 | -0.4135342894 | 0.089783 | | 3 | -0.9643714468 | -0.5307120571 | 0.068671 | | 4 | -0.9951347944 | -0.5914677452 | 0.023890 | | 5 | -0.9993233248 | -0.6121396688 | 0.007889 | | 6 | -0.9998405272 | -0.6198422620 | 0.003241 | | 7 | -0.9999087921 | -0.6228665168 | 0.001311 | | 8 | -0.9999184330 | -0.6240685889 | 0.000527 | | 9 | -0.9999198566 | -0.6245468183 | 0.000211 | | 10 | -0.9999200722 | -0.6247367984 | 0.000084 | | 11 | -0.9999201053 | -0.6248121466 | 0.000033 | | 12 | -0.9999201104 | -0.6248419903 | 0.000013 | | 13 | -0.9999201112 | -0.6248537986 | 0.000005 | | 14 | -0.9999201113 | -0.6248584672 | 0.000002 | | 15 | -0.9999201113 | -0.6248603121 | 0.000001 | | 16 | -0.9999201113 | -0.6248610408 | 0.000000 | | 17 | -0.9999201113 | -0.6248613285 | 0.000000 | | 18 | -0.9999201113 | -0.6248614421 | 0.000000 | ---------------------------------------------------------- ------------------------------------------------- Summary ------------------------------------------------- One-electron energy: -1.3023544091 au One-electron a energy: -0.6511772046 au One-electron b energy: -0.6511772046 au Kinetic energy: 0.9995705440 au Kinetic a energy: 0.4997852720 au Kinetic b energy: 0.4997852720 au Potential energy: -2.3019249531 au Potential a energy: -1.1509624765 au Potential b energy: -1.1509624765 au ------------------------------------------------- Two-electron energy: 0.1512408090 au Two-electron aa energy: -0.0000000000 au Two-electron ab energy: 0.1512408090 au Two-electron bb energy: -0.0000000000 au Hartree energy: 0.7761022512 au Hartree aa energy: 0.3124307211 au Hartree ab energy: 0.1512408090 au Hartree bb energy: 0.3124307211 au Exchange energy: -0.6248614421 au Exchange a energy: -0.3124307211 au Exchange b energy: -0.3124307211 au ------------------------------------------------- Electronic energy: -1.1511136001 au Nuclear repulsion: 0.1511934888 au UHF energy: -0.9999201113 au ------------------------------------------------- UHF HOMO a energy: -13.603962 eV UHF LUMO a energy: 1.257173 eV UHF HOMOa-LUMOa gap: 14.861135 eV ------------------------------------------------- UHF HOMO b energy: -13.603962 eV UHF LUMO b energy: 1.257173 eV UHF HOMOb-LUMOb gap : 14.861135 eV ------------------------------------------------- S (exact) : 1.000000 S : 2.235019 (exact) : 0.000000 : 0.998827 ------------------------------------------------- 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 -1.01076236 -0.05017301 -0.05831042 0.05855263 -0.03438465 2 0.00495942 0.00499143 -0.23534379 0.05604983 -0.00182867 3 0.00766385 -0.09909293 2.54008736 -0.47292638 0.15407572 4 0.00267370 0.05626591 -1.98527390 0.40073814 -0.06702953 5 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 6 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 7 0.00000951 0.01640001 0.00884011 -0.16439487 0.64020536 8 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 9 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 10 -0.00003620 -0.05781127 -0.03177236 0.59154848 -2.31354458 11 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 12 0.00000000 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0.00000000 0.00000000 57 0.00078421 -0.00068935 0.00000000 0.00000000 0.00000000 58 0.00000000 0.00000000 -0.05676912 -3.33687696 -3.21968267 59 -0.00068935 -0.00078421 0.00000000 0.00000000 0.00000000 60 0.00000000 0.00000000 -0.07428878 -3.32509193 -3.23757248 61 -0.40271294 0.35400067 0.00000000 0.00000000 0.00000000 62 0.15831391 0.18009870 0.00000000 0.00000000 0.00000000 63 0.00000000 0.00000000 1.23865890 0.00088547 0.04487226 64 -0.18009870 0.15831391 0.00000000 0.00000000 0.00000000 65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 66 -0.18024015 0.15843825 0.00000000 0.00000000 0.00000000 67 0.35400067 0.40271294 0.00000000 0.00000000 0.00000000 68 0.00000000 0.00000000 1.23865890 0.00088547 0.04487226 69 0.15843825 0.18024015 0.00000000 0.00000000 0.00000000 70 0.00000000 0.00000000 2.77283619 0.00050721 0.10274871 --------------------------------------- UHF spin-up orbital energies --------------------------------------- 1 1 -0.49993639 2 0.04620025 3 0.24686871 4 0.35158247 5 0.46762349 6 0.47785104 7 0.47785104 8 0.54513045 9 0.54513045 10 0.59516667 11 1.12861712 12 1.22293375 13 1.79245545 14 1.82447580 15 1.82447580 16 1.89554554 17 1.89554554 18 1.96206765 19 2.06813092 20 2.06813092 21 2.06817592 22 2.06817592 23 2.07674041 24 2.11290922 25 2.11290922 26 2.11292925 27 2.11292925 28 2.12043965 29 3.05641133 30 3.13582094 31 4.39510297 32 4.42927457 33 4.42927457 34 4.48068767 35 4.48068767 36 4.56171503 37 6.05498838 38 6.05498838 39 6.05498954 40 6.05498954 41 6.05499002 42 6.05499002 43 6.05512082 44 6.08668819 45 6.08668819 46 6.08668827 47 6.08668827 48 6.08668878 49 6.08668878 50 6.08681587 51 8.12082074 52 8.12082074 53 8.12082552 54 8.12082552 55 8.12285730 56 8.16495846 57 8.16495846 58 8.16496188 59 8.16496188 60 8.16703699 61 9.63970854 62 9.68886127 63 9.69974736 64 9.69974736 65 9.70308992 66 9.74369143 67 9.74369143 68 9.77874059 69 22.30807341 70 22.57120843 --------------------------------------- UHF spin-down orbital energies --------------------------------------- 1 1 -0.49993639 2 0.04620025 3 0.24686871 4 0.35158247 5 0.46762349 6 0.47785104 7 0.47785104 8 0.54513045 9 0.54513045 10 0.59516667 11 1.12861712 12 1.22293375 13 1.79245545 14 1.82447580 15 1.82447580 16 1.89554554 17 1.89554554 18 1.96206765 19 2.06813092 20 2.06813092 21 2.06817592 22 2.06817592 23 2.07674041 24 2.11290922 25 2.11290922 26 2.11292925 27 2.11292925 28 2.12043965 29 3.05641133 30 3.13582094 31 4.39510297 32 4.42927457 33 4.42927457 34 4.48068767 35 4.48068767 36 4.56171503 37 6.05498838 38 6.05498838 39 6.05498954 40 6.05498954 41 6.05499002 42 6.05499002 43 6.05512082 44 6.08668819 45 6.08668819 46 6.08668827 47 6.08668827 48 6.08668878 49 6.08668878 50 6.08681587 51 8.12082074 52 8.12082074 53 8.12082552 54 8.12082552 55 8.12285730 56 8.16495846 57 8.16495846 58 8.16496188 59 8.16496188 60 8.16703699 61 9.63970854 62 9.68886127 63 9.69974736 64 9.69974736 65 9.70308992 66 9.74369143 67 9.74369143 68 9.77874059 69 22.30807341 70 22.57120843 Total CPU time for UHF = 1.422 seconds AO to MO transformation... Please be patient Total CPU time for AO to MO transformation = 14.559 seconds ************************************************ | Configuration Interaction Singles | ************************************************ ------------------------------------------------------------- UCIS calculation: spin-conserved manifold ------------------------------------------------------------- | State | Excitation energy (au) | Excitation energy (eV) | ------------------------------------------------------------- | 1 | 0.387063 | 10.532525 | | 2 | 0.387375 | 10.541006 | | 3 | 0.475763 | 12.946181 | | 4 | 0.477110 | 12.982811 | | 5 | 0.584903 | 15.916011 | | 6 | 0.595891 | 16.215026 | | 7 | 0.596132 | 16.221578 | | 8 | 0.596132 | 16.221578 | | 9 | 0.602374 | 16.391423 | | 10 | 0.602374 | 16.391423 | | 11 | 0.732704 | 19.937892 | | 12 | 0.733429 | 19.957612 | | 13 | 0.897340 | 24.417872 | | 14 | 0.897340 | 24.417872 | | 15 | 0.897403 | 24.419572 | | 16 | 0.897403 | 24.419572 | | 17 | 0.905400 | 24.637181 | | 18 | 0.906392 | 24.664174 | | 19 | 1.228651 | 33.433284 | | 20 | 1.228651 | 33.433286 | ------------------------------------------------------------- --------------------------------------------------------------- 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 -0.428326 0.183463 0.047379 3 0.000000 0.000000 -0.238786 0.057019 0.018085 4 0.000000 0.000000 0.000000 0.000000 0.000000 5 -0.000000 0.000000 -1.232348 1.518681 0.592187 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 0.000000 0.000000 0.000000 9 -0.574894 -1.206503 -0.000000 1.786152 0.717287 10 -1.206503 0.574894 0.000000 1.786152 0.717287 11 -0.000000 -0.000000 0.271686 0.073813 0.036055 12 0.000000 0.000000 0.000000 0.000000 0.000000 13 0.011049 -0.009500 0.000000 0.000212 0.000127 14 -0.009500 -0.011049 -0.000000 0.000212 0.000127 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 -0.083556 0.006982 0.004219 19 -0.000000 0.000000 0.008091 0.000065 0.000054 20 0.000000 -0.000000 0.000000 0.000000 0.000000 --------------------------------------------------------------- ------------------------------------------------------------- Excitation n. 1: 10.532525 eV f = 0.0000 = 0.2925 ------------------------------------------------------------- 1A -> 2A = -0.686932 1A -> 3A = 0.154639 1B -> 2B = -0.686932 1B -> 3B = 0.154639 ------------------------------------------------------------- Excitation n. 2: 10.541006 eV f = 0.0474 = 0.3073 ------------------------------------------------------------- 1A -> 2A = 0.688794 1A -> 3A = -0.139316 1B -> 2B = -0.688794 1B -> 3B = 0.139316 ------------------------------------------------------------- Excitation n. 3: 12.946181 eV f = 0.0181 = 0.9327 ------------------------------------------------------------- 1A -> 2A = 0.131458 1A -> 3A = 0.686752 1B -> 2B = -0.131458 1B -> 3B = -0.686752 ------------------------------------------------------------- Excitation n. 4: 12.982811 eV f = 0.0000 = 0.9319 ------------------------------------------------------------- 1A -> 2A = -0.149437 1A -> 3A = -0.684171 1B -> 2B = -0.149437 1B -> 3B = -0.684171 ------------------------------------------------------------- Excitation n. 5: 15.916011 eV f = 0.5922 = 0.9220 ------------------------------------------------------------- 1A -> 4A = -0.411308 1A -> 5A = 0.520230 1A -> 10A = 0.221028 1B -> 4B = 0.411308 1B -> 5B = -0.520230 1B -> 10B = 0.221028 ------------------------------------------------------------- Excitation n. 6: 16.215026 eV f = 0.0000 = 0.9141 ------------------------------------------------------------- 1A -> 4A = -0.422958 1A -> 5A = 0.513568 1A -> 10A = 0.222312 1B -> 4B = -0.422958 1B -> 5B = 0.513568 1B -> 10B = -0.222312 ------------------------------------------------------------- Excitation n. 7: 16.221578 eV f = 0.0000 = 1.0014 ------------------------------------------------------------- 1A -> 6A = 0.574357 1A -> 7A = -0.408275 1B -> 6B = -0.259009 1B -> 7B = 0.655354 ------------------------------------------------------------- Excitation n. 8: 16.221578 eV f = 0.0000 = 1.0014 ------------------------------------------------------------- 1A -> 6A = -0.408275 1A -> 7A = -0.574357 1B -> 6B = 0.655354 1B -> 7B = 0.259009 ------------------------------------------------------------- Excitation n. 9: 16.391423 eV f = 0.7173 = 0.9990 ------------------------------------------------------------- 1A -> 7A = -0.703350 1B -> 6B = -0.351984 1B -> 7B = -0.610090 ------------------------------------------------------------- Excitation n. 10: 16.391423 eV f = 0.7173 = 0.9990 ------------------------------------------------------------- 1A -> 6A = 0.703350 1B -> 6B = 0.610090 1B -> 7B = -0.351984 ------------------------------------------------------------- Excitation n. 11: 19.937892 eV f = 0.0361 = 0.8687 ------------------------------------------------------------- 1A -> 4A = -0.571469 1A -> 5A = -0.399751 1A -> 10A = -0.110271 1B -> 4B = 0.571469 1B -> 5B = 0.399751 1B -> 10B = -0.110271 ------------------------------------------------------------- Excitation n. 12: 19.957612 eV f = 0.0000 = 0.8705 ------------------------------------------------------------- 1A -> 4A = -0.563232 1A -> 5A = -0.409363 1A -> 10A = -0.117003 1B -> 4B = -0.563232 1B -> 5B = -0.409363 1B -> 10B = 0.117003 ------------------------------------------------------------- Excitation n. 13: 24.417872 eV f = 0.0001 = 1.0009 ------------------------------------------------------------- 1A -> 8A = -0.682450 1A -> 9A = -0.177799 1B -> 8B = -0.704385 ------------------------------------------------------------- Excitation n. 14: 24.417872 eV f = 0.0001 = 1.0009 ------------------------------------------------------------- 1A -> 8A = -0.177799 1A -> 9A = 0.682450 1B -> 9B = 0.704385 ------------------------------------------------------------- Excitation n. 15: 24.419572 eV f = 0.0000 = 0.9986 ------------------------------------------------------------- 1A -> 8A = 0.676715 1A -> 9A = 0.199728 1B -> 8B = -0.705474 ------------------------------------------------------------- Excitation n. 16: 24.419572 eV f = 0.0000 = 0.9986 ------------------------------------------------------------- 1A -> 8A = 0.199728 1A -> 9A = -0.676715 1B -> 9B = 0.705474 ------------------------------------------------------------- Excitation n. 17: 24.637181 eV f = 0.0000 = 1.0061 ------------------------------------------------------------- 1A -> 5A = -0.244888 1A -> 10A = 0.658652 1B -> 5B = -0.244888 1B -> 10B = -0.658652 ------------------------------------------------------------- Excitation n. 18: 24.664174 eV f = 0.0042 = 0.9825 ------------------------------------------------------------- 1A -> 5A = -0.240301 1A -> 10A = 0.660303 1B -> 5B = 0.240301 1B -> 10B = 0.660303 ------------------------------------------------------------- Excitation n. 19: 33.433284 eV f = 0.0001 = 1.0002 ------------------------------------------------------------- 1A -> 11A = 0.702647 1B -> 11B = 0.702646 ------------------------------------------------------------- Excitation n. 20: 33.433286 eV f = 0.0000 = 1.0001 ------------------------------------------------------------- 1A -> 11A = -0.702639 1B -> 11B = 0.702640 Thomas-Reiche-Kuhn sum rule = 2.132808 Total CPU time for CIS = 0.006 seconds Total CPU time for QuAcK = 16.809 seconds