210 significant shell pairs computed in 0.000155 seconds 0 Computed Electron repulsion integrals Integrals in parallel in 5.185307 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 4.3463700886 ------------------ Nuclear repulsion energy = 0.2300770481 ------------------ 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 = 1.154 seconds Lowdin orthogonalization ************************************************ * Unrestricted Hartree-Fock calculation * ************************************************ ---------------------------------------------------------- | # | E(UHF) | Ex(UHF) | Conv | ---------------------------------------------------------- | 1 | -0.8714858351 | -0.4464701442 | 1.000000 | | 2 | -0.9068659630 | -0.4250279273 | 0.045424 | | 3 | -0.9351815202 | -0.4569941594 | 0.059230 | | 4 | -0.9698067609 | -0.5149303050 | 0.053827 | | 5 | -0.9913328606 | -0.5646188549 | 0.033816 | | 6 | -0.9989147251 | -0.5932934854 | 0.017204 | | 7 | -1.0008829147 | -0.6074914245 | 0.008039 | | 8 | -1.0013312280 | -0.6142150864 | 0.003652 | | 9 | -1.0014281343 | -0.6173543501 | 0.001647 | | 10 | -1.0014486464 | -0.6188100675 | 0.000743 | | 11 | -1.0014529513 | -0.6194820981 | 0.000336 | | 12 | -1.0014538517 | -0.6197913640 | 0.000152 | | 13 | -1.0014540397 | -0.6199333689 | 0.000069 | | 14 | -1.0014540789 | -0.6199984703 | 0.000031 | | 15 | -1.0014540871 | -0.6200282828 | 0.000014 | | 16 | -1.0014540888 | -0.6200419244 | 0.000007 | | 17 | -1.0014540892 | -0.6200481633 | 0.000003 | | 18 | -1.0014540892 | -0.6200510154 | 0.000001 | | 19 | -1.0014540893 | -0.6200523190 | 0.000001 | | 20 | -1.0014540893 | -0.6200529146 | 0.000000 | | 21 | -1.0014540893 | -0.6200531868 | 0.000000 | | 22 | -1.0014540893 | -0.6200533111 | 0.000000 | ---------------------------------------------------------- ------------------------------------------------- Summary ------------------------------------------------- One-electron energy: -1.4640789823 au One-electron a energy: -0.7320394911 au One-electron b energy: -0.7320394911 au Kinetic energy: 0.9893321923 au Kinetic a energy: 0.4946660961 au Kinetic b energy: 0.4946660961 au Potential energy: -2.4534111746 au Potential a energy: -1.2267055873 au Potential b energy: -1.2267055873 au ------------------------------------------------- Two-electron energy: 0.2325478449 au Two-electron aa energy: 0.0000000000 au Two-electron ab energy: 0.2325478449 au Two-electron bb energy: 0.0000000000 au Hartree energy: 0.8526011560 au Hartree aa energy: 0.3100266556 au Hartree ab energy: 0.2325478449 au Hartree bb energy: 0.3100266556 au Exchange energy: -0.6200533111 au Exchange a energy: -0.3100266556 au Exchange b energy: -0.3100266556 au ------------------------------------------------- Electronic energy: -1.2315311374 au Nuclear repulsion: 0.2300770481 au UHF energy: -1.0014540893 au ------------------------------------------------- UHF HOMO a energy: -13.591859 eV UHF LUMO a energy: 1.464666 eV UHF HOMOa-LUMOa gap: 15.056526 eV ------------------------------------------------- UHF HOMO b energy: -13.591859 eV UHF LUMO b energy: 1.464666 eV UHF HOMOb-LUMOb gap : 15.056526 eV ------------------------------------------------- S (exact) : 1.000000 S : 2.199577 (exact) : 0.000000 : 0.959535 ------------------------------------------------- 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 1.00536355 0.15740706 -0.10234679 -0.08194375 0.00000000 2 -0.00580598 0.00209381 -0.25309650 0.02308939 0.00000000 3 -0.00592539 0.03660913 2.67809788 -0.16977255 0.00000000 4 -0.00202182 0.14416381 -2.17880890 0.52424474 0.00000000 5 0.00000000 0.00000000 0.00000000 0.00000000 0.43359450 6 0.00000000 0.00000000 0.00000000 0.00000000 -0.44901214 7 0.00063421 -0.00290783 0.04282668 0.10522573 0.00000000 8 0.00000000 0.00000000 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-0.01867606 -3.30293812 3.35415929 56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 57 0.00159820 -0.02637778 0.00000000 0.00000000 0.00000000 58 0.00000000 0.00000000 -0.01867606 -3.30293812 3.35415929 59 -0.02637778 -0.00159820 0.00000000 0.00000000 0.00000000 60 0.00000000 0.00000000 -0.05913048 -3.34772344 3.25908089 61 -0.09301277 1.53514743 0.00000000 0.00000000 0.00000000 62 0.68653880 0.04159658 0.00000000 0.00000000 0.00000000 63 0.00000000 0.00000000 1.62271235 -0.04023325 0.00859170 64 -0.04159658 0.68653880 0.00000000 0.00000000 0.00000000 65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 66 -0.04229388 0.69804758 0.00000000 0.00000000 0.00000000 67 1.53514743 0.09301277 0.00000000 0.00000000 0.00000000 68 0.00000000 0.00000000 1.62271235 -0.04023325 0.00859170 69 0.69804758 0.04229388 0.00000000 0.00000000 0.00000000 70 0.00000000 0.00000000 3.62665177 -0.08478830 0.04194172 --------------------------------------- UHF spin-up orbital energies --------------------------------------- 1 1 -0.49949163 2 0.05382550 3 0.25239122 4 0.35219241 5 0.45160312 6 0.45160312 7 0.46831534 8 0.57890535 9 0.57890535 10 0.78947633 11 1.12034444 12 1.23807611 13 1.81223015 14 1.81223015 15 1.89138521 16 1.89138521 17 1.89268541 18 1.93843925 19 2.01634765 20 2.03298696 21 2.03298696 22 2.06619429 23 2.06619429 24 2.11376006 25 2.11376006 26 2.21034590 27 2.21034590 28 2.63761967 29 3.09084108 30 3.16248867 31 4.42005277 32 4.43114653 33 4.43114653 34 4.49720545 35 4.49720545 36 4.68927684 37 6.05423248 38 6.05423248 39 6.05426994 40 6.05426994 41 6.05560165 42 6.05632344 43 6.05632344 44 6.08550673 45 6.08550673 46 6.08556479 47 6.08556479 48 6.09097054 49 6.09097054 50 6.13645310 51 8.04934922 52 8.08911191 53 8.08911191 54 8.11893995 55 8.11893995 56 8.16407553 57 8.16407553 58 8.21611718 59 8.21611718 60 8.52296345 61 9.65776622 62 9.66316166 63 9.70013534 64 9.70013534 65 9.71909673 66 9.75100995 67 9.75100995 68 9.88808752 69 22.32838755 70 22.86006697 --------------------------------------- UHF spin-down orbital energies --------------------------------------- 1 1 -0.49949163 2 0.05382550 3 0.25239122 4 0.35219241 5 0.45160312 6 0.45160312 7 0.46831534 8 0.57890535 9 0.57890535 10 0.78947633 11 1.12034444 12 1.23807611 13 1.81223015 14 1.81223015 15 1.89138521 16 1.89138521 17 1.89268541 18 1.93843925 19 2.01634765 20 2.03298696 21 2.03298696 22 2.06619429 23 2.06619429 24 2.11376006 25 2.11376006 26 2.21034590 27 2.21034590 28 2.63761967 29 3.09084108 30 3.16248867 31 4.42005277 32 4.43114653 33 4.43114653 34 4.49720545 35 4.49720545 36 4.68927684 37 6.05423248 38 6.05423248 39 6.05426994 40 6.05426994 41 6.05560165 42 6.05632344 43 6.05632344 44 6.08550673 45 6.08550673 46 6.08556479 47 6.08556479 48 6.09097054 49 6.09097054 50 6.13645310 51 8.04934922 52 8.08911191 53 8.08911191 54 8.11893995 55 8.11893995 56 8.16407553 57 8.16407553 58 8.21611718 59 8.21611718 60 8.52296345 61 9.65776622 62 9.66316166 63 9.70013534 64 9.70013534 65 9.71909673 66 9.75100995 67 9.75100995 68 9.88808752 69 22.32838755 70 22.86006697 Total CPU time for UHF = 1.878 seconds AO to MO transformation... Please be patient Total CPU time for AO to MO transformation = 15.228 seconds ************************************************ | Configuration Interaction Singles | ************************************************ ------------------------------------------------------------- UCIS calculation: spin-conserved manifold ------------------------------------------------------------- | State | Excitation energy (au) | Excitation energy (eV) | ------------------------------------------------------------- | 1 | 0.328879 | 8.949242 | | 2 | 0.339670 | 9.242893 | | 3 | 0.465328 | 12.662222 | | 4 | 0.478882 | 13.031036 | | 5 | 0.578050 | 15.729547 | | 6 | 0.578050 | 15.729547 | | 7 | 0.604417 | 16.447027 | | 8 | 0.604417 | 16.447027 | | 9 | 0.622058 | 16.927054 | | 10 | 0.646061 | 17.580204 | | 11 | 0.660997 | 17.986633 | | 12 | 0.663659 | 18.059093 | | 13 | 0.841290 | 22.892680 | | 14 | 0.841290 | 22.892680 | | 15 | 0.846437 | 23.032735 | | 16 | 0.846437 | 23.032735 | | 17 | 1.004886 | 27.344335 | | 18 | 1.013144 | 27.569053 | | 19 | 1.232550 | 33.539394 | | 20 | 1.236478 | 33.646282 | ------------------------------------------------------------- --------------------------------------------------------------- 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 -0.944417 0.891923 0.201973 3 0.000000 0.000000 0.504006 0.254022 0.078803 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 0.702506 -1.140458 -0.000000 1.794160 0.722947 8 1.140458 0.702506 -0.000000 1.794160 0.722947 9 0.000000 0.000000 0.847631 0.718478 0.297957 10 -0.000000 0.000000 0.000000 0.000000 0.000000 11 -0.000000 0.000000 -0.298015 0.088813 0.039137 12 0.000000 -0.000000 0.000000 0.000000 0.000000 13 -0.086504 0.006525 -0.000000 0.007525 0.004221 14 0.006525 0.086504 0.000000 0.007525 0.004221 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 -0.227577 0.051791 0.034981 19 0.000000 0.000000 -0.028619 0.000819 0.000673 20 0.000000 -0.000000 0.000000 0.000000 0.000000 --------------------------------------------------------------- ------------------------------------------------------------- Excitation n. 1: 8.949242 eV f = 0.0000 = 0.2151 ------------------------------------------------------------- 1A -> 2A = -0.692577 1B -> 2B = 0.692577 ------------------------------------------------------------- Excitation n. 2: 9.242893 eV f = 0.2020 = 0.1943 ------------------------------------------------------------- 1A -> 2A = 0.692850 1A -> 7A = 0.112121 1B -> 2B = 0.692850 1B -> 7B = -0.112121 ------------------------------------------------------------- Excitation n. 3: 12.662222 eV f = 0.0788 = 1.0425 ------------------------------------------------------------- 1A -> 3A = 0.696113 1B -> 3B = -0.696113 ------------------------------------------------------------- Excitation n. 4: 13.031036 eV f = 0.0000 = 1.0006 ------------------------------------------------------------- 1A -> 3A = 0.699410 1B -> 3B = 0.699410 ------------------------------------------------------------- Excitation n. 5: 15.729547 eV f = 0.0000 = 1.0949 ------------------------------------------------------------- 1A -> 5A = 0.673781 1A -> 8A = 0.164432 1B -> 5B = -0.415714 1B -> 6B = 0.538339 1B -> 9B = -0.186011 ------------------------------------------------------------- Excitation n. 6: 15.729547 eV f = 0.0000 = 1.0949 ------------------------------------------------------------- 1A -> 6A = -0.673781 1A -> 9A = -0.164432 1B -> 5B = 0.538339 1B -> 6B = 0.415714 1B -> 8B = 0.186011 ------------------------------------------------------------- Excitation n. 7: 16.447027 eV f = 0.7229 = 0.9217 ------------------------------------------------------------- 1A -> 5A = 0.655213 1A -> 6A = -0.143660 1A -> 8A = 0.199473 1B -> 5B = 0.366964 1B -> 6B = -0.561498 1B -> 9B = 0.212156 ------------------------------------------------------------- Excitation n. 8: 16.447027 eV f = 0.7229 = 0.9217 ------------------------------------------------------------- 1A -> 5A = 0.143660 1A -> 6A = 0.655213 1A -> 9A = 0.199473 1B -> 5B = 0.561498 1B -> 6B = 0.366964 1B -> 8B = 0.212156 ------------------------------------------------------------- Excitation n. 9: 16.927054 eV f = 0.2980 = 1.1053 ------------------------------------------------------------- 1A -> 2A = 0.129951 1A -> 3A = -0.106098 1A -> 4A = 0.252824 1A -> 7A = -0.625872 1A -> 10A = 0.117645 1B -> 2B = 0.129951 1B -> 3B = 0.106098 1B -> 4B = -0.252824 1B -> 7B = 0.625872 1B -> 10B = -0.117645 ------------------------------------------------------------- Excitation n. 10: 17.580204 eV f = 0.0000 = 0.9181 ------------------------------------------------------------- 1A -> 2A = -0.125006 1A -> 4A = -0.524591 1A -> 7A = 0.450708 1B -> 2B = 0.125006 1B -> 4B = -0.524591 1B -> 7B = 0.450708 ------------------------------------------------------------- Excitation n. 11: 17.986633 eV f = 0.0391 = 0.8423 ------------------------------------------------------------- 1A -> 4A = 0.653157 1A -> 7A = 0.255625 1B -> 4B = -0.653157 1B -> 7B = -0.255625 ------------------------------------------------------------- Excitation n. 12: 18.059093 eV f = 0.0000 = 0.7917 ------------------------------------------------------------- 1A -> 4A = 0.462735 1A -> 7A = 0.514668 1A -> 10A = -0.134319 1B -> 4B = 0.462735 1B -> 7B = 0.514668 1B -> 10B = -0.134319 ------------------------------------------------------------- Excitation n. 13: 22.892680 eV f = 0.0042 = 1.0772 ------------------------------------------------------------- 1A -> 5A = 0.165997 1A -> 6A = 0.147831 1A -> 8A = -0.120008 1A -> 9A = -0.659907 1B -> 5B = 0.222020 1B -> 8B = -0.408891 1B -> 9B = -0.531684 ------------------------------------------------------------- Excitation n. 14: 22.892680 eV f = 0.0042 = 1.0772 ------------------------------------------------------------- 1A -> 5A = 0.147831 1A -> 6A = -0.165997 1A -> 8A = -0.659907 1A -> 9A = 0.120008 1B -> 6B = -0.222020 1B -> 8B = 0.531684 1B -> 9B = -0.408891 ------------------------------------------------------------- Excitation n. 15: 23.032735 eV f = 0.0000 = 0.9059 ------------------------------------------------------------- 1A -> 5A = 0.143598 1A -> 6A = 0.125843 1A -> 8A = -0.127076 1A -> 9A = -0.668420 1B -> 5B = -0.190633 1B -> 8B = 0.410463 1B -> 9B = 0.542636 ------------------------------------------------------------- Excitation n. 16: 23.032735 eV f = 0.0000 = 0.9059 ------------------------------------------------------------- 1A -> 5A = -0.125843 1A -> 6A = 0.143598 1A -> 8A = 0.668420 1A -> 9A = -0.127076 1B -> 6B = -0.190633 1B -> 8B = 0.542636 1B -> 9B = -0.410463 ------------------------------------------------------------- Excitation n. 17: 27.344335 eV f = 0.0000 = 1.1567 ------------------------------------------------------------- 1A -> 7A = -0.143472 1A -> 10A = -0.683722 1B -> 7B = -0.143472 1B -> 10B = -0.683722 ------------------------------------------------------------- Excitation n. 18: 27.569053 eV f = 0.0350 = 0.8371 ------------------------------------------------------------- 1A -> 7A = -0.138742 1A -> 10A = -0.685192 1B -> 7B = 0.138742 1B -> 10B = 0.685192 ------------------------------------------------------------- Excitation n. 19: 33.539394 eV f = 0.0007 = 1.0527 ------------------------------------------------------------- 1A -> 11A = -0.683710 1A -> 12A = 0.146126 1B -> 11B = 0.683710 1B -> 12B = -0.146126 ------------------------------------------------------------- Excitation n. 20: 33.646282 eV f = 0.0000 = 0.9615 ------------------------------------------------------------- 1A -> 11A = -0.678270 1A -> 12A = 0.172343 1B -> 11B = -0.678270 1B -> 12B = 0.172343 Thomas-Reiche-Kuhn sum rule = 2.107859 Total CPU time for CIS = 0.006 seconds Total CPU time for QuAcK = 18.268 seconds