210 significant shell pairs computed in 0.000100 seconds 0 Computed Electron repulsion integrals Integrals in parallel in 3.479132 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 4.8188016199 ------------------ Nuclear repulsion energy = 0.2075204748 ------------------ 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 = 1.100 seconds Lowdin orthogonalization ************************************************ * Unrestricted Hartree-Fock calculation * ************************************************ ---------------------------------------------------------- | # | E(UHF) | Ex(UHF) | Conv | ---------------------------------------------------------- | 1 | -0.8493310353 | -0.4273284975 | 1.000000 | | 2 | -0.8900189831 | -0.4147384867 | 0.055899 | | 3 | -0.9342738461 | -0.4676478041 | 0.069671 | | 4 | -0.9775911075 | -0.5398694926 | 0.050918 | | 5 | -0.9952788746 | -0.5852306762 | 0.025220 | | 6 | -0.9995362113 | -0.6062831247 | 0.010768 | | 7 | -1.0003749625 | -0.6155007825 | 0.004422 | | 8 | -1.0005303470 | -0.6195179745 | 0.001846 | | 9 | -1.0005586575 | -0.6212661101 | 0.000772 | | 10 | -1.0005637991 | -0.6220245749 | 0.000336 | | 11 | -1.0005647333 | -0.6223525711 | 0.000146 | | 12 | -1.0005649032 | -0.6224940040 | 0.000063 | | 13 | -1.0005649341 | -0.6225548498 | 0.000027 | | 14 | -1.0005649398 | -0.6225809796 | 0.000012 | | 15 | -1.0005649408 | -0.6225921858 | 0.000005 | | 16 | -1.0005649410 | -0.6225969868 | 0.000002 | | 17 | -1.0005649410 | -0.6225990421 | 0.000001 | | 18 | -1.0005649410 | -0.6225999215 | 0.000000 | | 19 | -1.0005649410 | -0.6226002975 | 0.000000 | | 20 | -1.0005649410 | -0.6226004583 | 0.000000 | ---------------------------------------------------------- ------------------------------------------------- Summary ------------------------------------------------- One-electron energy: -1.4166578151 au One-electron a energy: -0.7083289075 au One-electron b energy: -0.7083289075 au Kinetic energy: 0.9947521272 au Kinetic a energy: 0.4973760636 au Kinetic b energy: 0.4973760636 au Potential energy: -2.4114099422 au Potential a energy: -1.2057049711 au Potential b energy: -1.2057049711 au ------------------------------------------------- Two-electron energy: 0.2085723993 au Two-electron aa energy: -0.0000000000 au Two-electron ab energy: 0.2085723993 au Two-electron bb energy: -0.0000000000 au Hartree energy: 0.8311728576 au Hartree aa energy: 0.3113002291 au Hartree ab energy: 0.2085723993 au Hartree bb energy: 0.3113002291 au Exchange energy: -0.6226004583 au Exchange a energy: -0.3113002291 au Exchange b energy: -0.3113002291 au ------------------------------------------------- Electronic energy: -1.2080854158 au Nuclear repulsion: 0.2075204748 au UHF energy: -1.0005649410 au ------------------------------------------------- UHF HOMO a energy: -13.599067 eV UHF LUMO a energy: 1.392572 eV UHF HOMOa-LUMOa gap: 14.991639 eV ------------------------------------------------- UHF HOMO b energy: -13.599067 eV UHF LUMO b energy: 1.392572 eV UHF HOMOb-LUMOb gap : 14.991639 eV ------------------------------------------------- S (exact) : 1.000000 S : 2.218551 (exact) : 0.000000 : 0.980492 ------------------------------------------------- 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 -1.00807106 0.12785527 -0.09802777 0.04870329 -0.09124372 2 0.00532805 -0.00425848 -0.25933638 0.00755241 -0.01299099 3 0.00641796 0.06412854 2.70085687 0.04499905 -0.06493977 4 0.00224547 0.07113025 -2.15237141 -0.36476192 0.09353388 5 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 6 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 7 -0.00059255 -0.00597669 0.05101764 -0.08216655 0.44328833 8 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 9 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 10 0.00215056 0.01492347 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-0.05817438 0.18838478 -3.78604421 -3.24155200 55 0.00000000 0.05561550 -0.16891259 -3.52976222 -3.07536564 56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 57 0.01267271 0.00000000 0.00000000 0.00000000 0.00000000 58 0.00000000 0.05561550 -0.16891259 -3.52976222 -3.07536564 59 0.01824868 0.00000000 0.00000000 0.00000000 0.00000000 60 0.00000000 0.07061710 -0.26324641 -3.60157380 -2.97546446 61 -0.60836665 0.00000000 0.00000000 0.00000000 0.00000000 62 -0.39178002 0.00000000 0.00000000 0.00000000 0.00000000 63 0.00000000 2.04116214 0.41490566 -0.08910192 0.06551459 64 -0.27206984 0.00000000 0.00000000 0.00000000 0.00000000 65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 66 -0.27720386 0.00000000 0.00000000 0.00000000 0.00000000 67 -0.87604675 0.00000000 0.00000000 0.00000000 0.00000000 68 0.00000000 2.04116214 0.41490566 -0.08910192 0.06551459 69 -0.39917300 0.00000000 0.00000000 0.00000000 0.00000000 70 0.00000000 4.54546300 0.97096880 -0.16522841 0.10045783 --------------------------------------- UHF spin-up orbital energies --------------------------------------- 1 1 -0.49975649 2 0.05117609 3 0.25336303 4 0.35562585 5 0.44142472 6 0.46077644 7 0.46077644 8 0.56467135 9 0.56467135 10 0.74262166 11 1.10763581 12 1.23683856 13 1.81056580 14 1.81056580 15 1.85854704 16 1.89751901 17 1.89751901 18 1.92323143 19 2.05742233 20 2.06603036 21 2.06603036 22 2.06780050 23 2.06780050 24 2.11262001 25 2.11262001 26 2.14525228 27 2.14525228 28 2.45225842 29 3.08288786 30 3.15662258 31 4.42899090 32 4.42899090 33 4.49186379 34 4.49186379 35 4.53312477 36 4.58026618 37 6.05456361 38 6.05456361 39 6.05456579 40 6.05456579 41 6.05587201 42 6.05587201 43 6.06913032 44 6.08606670 45 6.08606670 46 6.08609323 47 6.08609323 48 6.08734449 49 6.08734449 50 6.10717495 51 8.09175908 52 8.11460318 53 8.11460318 54 8.12012912 55 8.12012912 56 8.16415241 57 8.16415241 58 8.17637777 59 8.17637777 60 8.32924910 61 9.64818701 62 9.69913669 63 9.70117069 64 9.70117069 65 9.74751455 66 9.74751455 67 9.76872905 68 9.80071221 69 22.54294631 70 22.61248705 --------------------------------------- UHF spin-down orbital energies --------------------------------------- 1 1 -0.49975649 2 0.05117609 3 0.25336303 4 0.35562585 5 0.44142472 6 0.46077644 7 0.46077644 8 0.56467135 9 0.56467135 10 0.74262166 11 1.10763581 12 1.23683856 13 1.81056580 14 1.81056580 15 1.85854704 16 1.89751901 17 1.89751901 18 1.92323143 19 2.05742233 20 2.06603036 21 2.06603036 22 2.06780050 23 2.06780050 24 2.11262001 25 2.11262001 26 2.14525228 27 2.14525228 28 2.45225842 29 3.08288786 30 3.15662258 31 4.42899090 32 4.42899090 33 4.49186379 34 4.49186379 35 4.53312477 36 4.58026618 37 6.05456361 38 6.05456361 39 6.05456579 40 6.05456579 41 6.05587201 42 6.05587201 43 6.06913032 44 6.08606670 45 6.08606670 46 6.08609323 47 6.08609323 48 6.08734449 49 6.08734449 50 6.10717495 51 8.09175908 52 8.11460318 53 8.11460318 54 8.12012912 55 8.12012912 56 8.16415241 57 8.16415241 58 8.17637777 59 8.17637777 60 8.32924910 61 9.64818701 62 9.69913669 63 9.70117069 64 9.70117069 65 9.74751455 66 9.74751455 67 9.76872905 68 9.80071221 69 22.54294631 70 22.61248705 Total CPU time for UHF = 1.715 seconds AO to MO transformation... Please be patient Total CPU time for AO to MO transformation = 15.134 seconds ************************************************ | Configuration Interaction Singles | ************************************************ ------------------------------------------------------------- UCIS calculation: spin-conserved manifold ------------------------------------------------------------- | State | Excitation energy (au) | Excitation energy (eV) | ------------------------------------------------------------- | 1 | 0.343966 | 9.359784 | | 2 | 0.349190 | 9.501951 | | 3 | 0.469707 | 12.781371 | | 4 | 0.478997 | 13.034179 | | 5 | 0.585627 | 15.935726 | | 6 | 0.585627 | 15.935726 | | 7 | 0.604071 | 16.437606 | | 8 | 0.604071 | 16.437606 | | 9 | 0.604661 | 16.453661 | | 10 | 0.628994 | 17.115791 | | 11 | 0.672334 | 18.295134 | | 12 | 0.673342 | 18.322567 | | 13 | 0.852636 | 23.201408 | | 14 | 0.852636 | 23.201408 | | 15 | 0.855181 | 23.270673 | | 16 | 0.855181 | 23.270673 | | 17 | 0.971910 | 26.447028 | | 18 | 0.977962 | 26.611691 | | 19 | 1.221875 | 33.248922 | | 20 | 1.224447 | 33.318900 | ------------------------------------------------------------- --------------------------------------------------------------- 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 -0.810034 0.656156 0.152749 3 0.000000 0.000000 0.510393 0.260501 0.081573 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 1.277520 -0.401886 0.000000 1.793570 0.722296 8 0.401886 1.277520 0.000000 1.793570 0.722296 9 -0.000000 -0.000000 0.975976 0.952529 0.383971 10 -0.000000 -0.000000 -0.000000 0.000000 0.000000 11 -0.000000 -0.000000 0.000000 0.000000 0.000000 12 -0.000000 0.000000 -0.077796 0.006052 0.002717 13 0.049529 -0.017532 -0.000000 0.002761 0.001569 14 -0.017532 -0.049529 -0.000000 0.002761 0.001569 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 0.244300 0.059682 0.038911 19 0.000000 0.000000 0.010228 0.000105 0.000085 20 0.000000 0.000000 0.000000 0.000000 0.000000 --------------------------------------------------------------- ------------------------------------------------------------- Excitation n. 1: 9.359784 eV f = 0.0000 = 0.2132 ------------------------------------------------------------- 1A -> 2A = -0.693009 1B -> 2B = 0.693009 ------------------------------------------------------------- Excitation n. 2: 9.501951 eV f = 0.1527 = 0.2231 ------------------------------------------------------------- 1A -> 2A = -0.693772 1A -> 5A = 0.121269 1B -> 2B = -0.693772 1B -> 5B = -0.121269 ------------------------------------------------------------- Excitation n. 3: 12.781371 eV f = 0.0816 = 1.0111 ------------------------------------------------------------- 1A -> 3A = -0.696065 1A -> 5A = -0.101887 1B -> 3B = 0.696065 1B -> 5B = 0.101887 ------------------------------------------------------------- Excitation n. 4: 13.034179 eV f = 0.0000 = 0.9991 ------------------------------------------------------------- 1A -> 3A = 0.697683 1B -> 3B = 0.697683 ------------------------------------------------------------- Excitation n. 5: 15.935726 eV f = 0.0000 = 1.0466 ------------------------------------------------------------- 1A -> 6A = -0.519008 1A -> 7A = 0.439255 1A -> 8A = 0.186825 1B -> 6B = 0.561024 1B -> 7B = -0.384144 1B -> 8B = 0.117747 1B -> 9B = -0.150224 ------------------------------------------------------------- Excitation n. 6: 15.935726 eV f = 0.0000 = 1.0466 ------------------------------------------------------------- 1A -> 6A = -0.439255 1A -> 7A = -0.519008 1A -> 9A = 0.186825 1B -> 6B = 0.384144 1B -> 7B = 0.561024 1B -> 8B = 0.150224 1B -> 9B = 0.117747 ------------------------------------------------------------- Excitation n. 7: 16.437606 eV f = 0.7223 = 0.9623 ------------------------------------------------------------- 1A -> 6A = 0.668800 1A -> 8A = -0.149663 1A -> 9A = -0.152529 1B -> 6B = 0.673102 1B -> 8B = 0.203019 ------------------------------------------------------------- Excitation n. 8: 16.437606 eV f = 0.7223 = 0.9623 ------------------------------------------------------------- 1A -> 7A = -0.668800 1A -> 8A = -0.152529 1A -> 9A = 0.149663 1B -> 7B = -0.673102 1B -> 9B = -0.203019 ------------------------------------------------------------- Excitation n. 9: 16.453661 eV f = 0.3840 = 1.0333 ------------------------------------------------------------- 1A -> 2A = -0.124394 1A -> 3A = 0.105197 1A -> 5A = -0.668917 1A -> 10A = -0.153130 1B -> 2B = -0.124394 1B -> 3B = -0.105197 1B -> 5B = 0.668917 1B -> 10B = 0.153130 ------------------------------------------------------------- Excitation n. 10: 17.115791 eV f = 0.0000 = 0.8481 ------------------------------------------------------------- 1A -> 2A = 0.100024 1A -> 5A = 0.678698 1A -> 10A = 0.158367 1B -> 2B = -0.100024 1B -> 5B = 0.678698 1B -> 10B = 0.158367 ------------------------------------------------------------- Excitation n. 11: 18.295134 eV f = 0.0000 = 0.8841 ------------------------------------------------------------- 1A -> 4A = 0.702546 1B -> 4B = -0.702546 ------------------------------------------------------------- Excitation n. 12: 18.322567 eV f = 0.0027 = 0.8616 ------------------------------------------------------------- 1A -> 4A = 0.702453 1B -> 4B = 0.702453 ------------------------------------------------------------- Excitation n. 13: 23.201408 eV f = 0.0016 = 1.0371 ------------------------------------------------------------- 1A -> 6A = -0.213958 1A -> 8A = -0.454336 1A -> 9A = -0.497091 1B -> 6B = -0.214555 1B -> 8B = 0.646850 1B -> 9B = -0.187367 ------------------------------------------------------------- Excitation n. 14: 23.201408 eV f = 0.0016 = 1.0371 ------------------------------------------------------------- 1A -> 7A = -0.213958 1A -> 8A = 0.497091 1A -> 9A = -0.454336 1B -> 7B = -0.214555 1B -> 8B = 0.187367 1B -> 9B = 0.646850 ------------------------------------------------------------- Excitation n. 15: 23.270673 eV f = 0.0000 = 0.9538 ------------------------------------------------------------- 1A -> 6A = 0.190710 1A -> 8A = 0.469032 1A -> 9A = 0.492863 1B -> 6B = -0.191636 1B -> 8B = 0.649563 1B -> 9B = -0.202417 ------------------------------------------------------------- Excitation n. 16: 23.270673 eV f = 0.0000 = 0.9538 ------------------------------------------------------------- 1A -> 7A = -0.190710 1A -> 8A = 0.492863 1A -> 9A = -0.469032 1B -> 7B = 0.191636 1B -> 8B = -0.202417 1B -> 9B = -0.649563 ------------------------------------------------------------- Excitation n. 17: 26.447028 eV f = 0.0000 = 1.1012 ------------------------------------------------------------- 1A -> 5A = -0.158915 1A -> 10A = 0.682145 1B -> 5B = -0.158915 1B -> 10B = 0.682145 ------------------------------------------------------------- Excitation n. 18: 26.611691 eV f = 0.0389 = 0.8884 ------------------------------------------------------------- 1A -> 5A = 0.156368 1A -> 10A = -0.683284 1B -> 5B = -0.156368 1B -> 10B = 0.683284 ------------------------------------------------------------- Excitation n. 19: 33.248922 eV f = 0.0001 = 1.0383 ------------------------------------------------------------- 1A -> 11A = -0.680607 1A -> 12A = 0.167659 1B -> 11B = 0.680607 1B -> 12B = -0.167659 ------------------------------------------------------------- Excitation n. 20: 33.318900 eV f = 0.0000 = 0.9668 ------------------------------------------------------------- 1A -> 11A = 0.677061 1A -> 12A = -0.182512 1B -> 11B = 0.677061 1B -> 12B = -0.182512 Thomas-Reiche-Kuhn sum rule = 2.107736 Total CPU time for CIS = 0.006 seconds Total CPU time for QuAcK = 17.957 seconds