210 significant shell pairs computed in 0.000092 seconds 0 Computed Electron repulsion integrals Integrals in parallel in 3.046282 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 6.1416099077 ------------------ Nuclear repulsion energy = 0.1628237571 ------------------ 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 = 0.956 seconds Lowdin orthogonalization ************************************************ * Unrestricted Hartree-Fock calculation * ************************************************ ---------------------------------------------------------- | # | E(UHF) | Ex(UHF) | Conv | ---------------------------------------------------------- | 1 | -0.8029338034 | -0.3975021892 | 1.000000 | | 2 | -0.8688315405 | -0.4095998520 | 0.082207 | | 3 | -0.9559597526 | -0.5155731649 | 0.073352 | | 4 | -0.9928367718 | -0.5838986469 | 0.029813 | | 5 | -0.9989858463 | -0.6090089603 | 0.009963 | | 6 | -0.9998213077 | -0.6184591811 | 0.003912 | | 7 | -0.9999364774 | -0.6221957740 | 0.001608 | | 8 | -0.9999530604 | -0.6236947963 | 0.000654 | | 9 | -0.9999555336 | -0.6242969856 | 0.000264 | | 10 | -0.9999559110 | -0.6245384495 | 0.000106 | | 11 | -0.9999559694 | -0.6246350566 | 0.000043 | | 12 | -0.9999559785 | -0.6246736347 | 0.000017 | | 13 | -0.9999559799 | -0.6246890171 | 0.000007 | | 14 | -0.9999559801 | -0.6246951437 | 0.000003 | | 15 | -0.9999559802 | -0.6246975817 | 0.000001 | | 16 | -0.9999559802 | -0.6246985512 | 0.000000 | | 17 | -0.9999559802 | -0.6246989366 | 0.000000 | | 18 | -0.9999559802 | -0.6246990897 | 0.000000 | ---------------------------------------------------------- ------------------------------------------------- Summary ------------------------------------------------- One-electron energy: -1.3257008491 au One-electron a energy: -0.6628504246 au One-electron b energy: -0.6628504246 au Kinetic energy: 0.9992279401 au Kinetic a energy: 0.4996139700 au Kinetic b energy: 0.4996139700 au Potential energy: -2.3249287892 au Potential a energy: -1.1624643946 au Potential b energy: -1.1624643946 au ------------------------------------------------- Two-electron energy: 0.1629211118 au Two-electron aa energy: 0.0000000000 au Two-electron ab energy: 0.1629211118 au Two-electron bb energy: 0.0000000000 au Hartree energy: 0.7876202015 au Hartree aa energy: 0.3123495449 au Hartree ab energy: 0.1629211118 au Hartree bb energy: 0.3123495449 au Exchange energy: -0.6246990897 au Exchange a energy: -0.3123495449 au Exchange b energy: -0.3123495449 au ------------------------------------------------- Electronic energy: -1.1627797373 au Nuclear repulsion: 0.1628237571 au UHF energy: -0.9999559802 au ------------------------------------------------- UHF HOMO a energy: -13.603769 eV UHF LUMO a energy: 1.278443 eV UHF HOMOa-LUMOa gap: 14.882213 eV ------------------------------------------------- UHF HOMO b energy: -13.603769 eV UHF LUMO b energy: 1.278443 eV UHF HOMOb-LUMOb gap : 14.882213 eV ------------------------------------------------- S (exact) : 1.000000 S : 2.233851 (exact) : 0.000000 : 0.997523 ------------------------------------------------- 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 0.00785326 -0.72443190 -0.09511785 0.06096898 -0.13343009 2 -0.00053892 -0.01951783 -0.00607202 -0.35354689 -0.10784603 3 -0.00404082 0.77012128 0.04331466 2.89854539 1.01059427 4 0.00017182 -0.86801710 -0.20435977 -1.80991475 -0.57935243 5 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 6 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 7 0.00018554 0.00188155 0.01877368 -0.02119479 0.50688573 8 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 9 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 10 -0.00032258 -0.00685137 -0.06568354 0.07787268 -1.84788033 11 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 12 0.00000000 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-0.00057861 -0.00002038 0.00000000 0.00000000 0.00000000 60 0.00000000 0.00000000 0.05737100 3.19036445 -3.37138016 61 0.17601064 -4.99779985 0.00000000 0.00000000 0.00000000 62 2.23508404 0.07871435 0.00000000 0.00000000 0.00000000 63 0.00000000 0.00000000 -2.02003593 -0.03879796 0.01041125 64 0.07871435 -2.23508404 0.00000000 0.00000000 0.00000000 65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 66 0.07871875 -2.23520887 0.00000000 0.00000000 0.00000000 67 4.99779985 0.17601064 0.00000000 0.00000000 0.00000000 68 0.00000000 0.00000000 -2.02003593 -0.03879796 0.01041125 69 2.23520887 0.07871875 0.00000000 0.00000000 0.00000000 70 0.00000000 0.00000000 -4.52276492 -0.08929282 0.02179962 --------------------------------------- UHF spin-up orbital energies --------------------------------------- 1 1 -0.49992931 2 0.04698193 3 0.25051707 4 0.35469985 5 0.44608752 6 0.47657648 7 0.47657648 8 0.54636012 9 0.54636012 10 0.62893279 11 1.12540723 12 1.22278071 13 1.78163671 14 1.82218405 15 1.82218405 16 1.89787829 17 1.89787829 18 1.97465340 19 2.06810737 20 2.06810737 21 2.06843165 22 2.06843165 23 2.08891395 24 2.11287023 25 2.11287023 26 2.11307644 27 2.11307644 28 2.14578056 29 3.04894188 30 3.14221705 31 4.40051250 32 4.42667077 33 4.42667077 34 4.48391531 35 4.48391531 36 4.59449626 37 6.05494474 38 6.05494474 39 6.05494584 40 6.05494584 41 6.05495108 42 6.05495108 43 6.05531983 44 6.08663381 45 6.08663381 46 6.08663445 47 6.08663445 48 6.08663608 49 6.08663608 50 6.08699317 51 8.12076081 52 8.12076081 53 8.12079135 54 8.12079135 55 8.12449261 56 8.16488413 57 8.16488413 58 8.16491791 59 8.16491791 60 8.16960095 61 9.63374446 62 9.69263070 63 9.69902433 64 9.69902433 65 9.71084964 66 9.74463464 67 9.74463464 68 9.79113251 69 22.20993599 70 22.67387684 --------------------------------------- UHF spin-down orbital energies --------------------------------------- 1 1 -0.49992931 2 0.04698193 3 0.25051707 4 0.35469985 5 0.44608752 6 0.47657648 7 0.47657648 8 0.54636012 9 0.54636012 10 0.62893279 11 1.12540723 12 1.22278071 13 1.78163671 14 1.82218405 15 1.82218405 16 1.89787829 17 1.89787829 18 1.97465340 19 2.06810737 20 2.06810737 21 2.06843165 22 2.06843165 23 2.08891395 24 2.11287023 25 2.11287023 26 2.11307644 27 2.11307644 28 2.14578056 29 3.04894188 30 3.14221705 31 4.40051250 32 4.42667077 33 4.42667077 34 4.48391531 35 4.48391531 36 4.59449626 37 6.05494474 38 6.05494474 39 6.05494584 40 6.05494584 41 6.05495108 42 6.05495108 43 6.05531983 44 6.08663381 45 6.08663381 46 6.08663445 47 6.08663445 48 6.08663608 49 6.08663608 50 6.08699317 51 8.12076081 52 8.12076081 53 8.12079135 54 8.12079135 55 8.12449261 56 8.16488413 57 8.16488413 58 8.16491791 59 8.16491791 60 8.16960095 61 9.63374446 62 9.69263070 63 9.69902433 64 9.69902433 65 9.71084964 66 9.74463464 67 9.74463464 68 9.79113251 69 22.20993599 70 22.67387684 Total CPU time for UHF = 1.458 seconds AO to MO transformation... Please be patient Total CPU time for AO to MO transformation = 15.348 seconds ************************************************ | Configuration Interaction Singles | ************************************************ ------------------------------------------------------------- UCIS calculation: spin-conserved manifold ------------------------------------------------------------- | State | Excitation energy (au) | Excitation energy (eV) | ------------------------------------------------------------- | 1 | 0.376933 | 10.256870 | | 2 | 0.377537 | 10.273318 | | 3 | 0.476797 | 12.974307 | | 4 | 0.479034 | 13.035181 | | 5 | 0.583447 | 15.876391 | | 6 | 0.595056 | 16.192294 | | 7 | 0.595056 | 16.192294 | | 8 | 0.596869 | 16.241629 | | 9 | 0.602977 | 16.407832 | | 10 | 0.602977 | 16.407832 | | 11 | 0.721668 | 19.637588 | | 12 | 0.722676 | 19.665016 | | 13 | 0.886804 | 24.131157 | | 14 | 0.886804 | 24.131157 | | 15 | 0.887002 | 24.136541 | | 16 | 0.887002 | 24.136541 | | 17 | 0.912641 | 24.834236 | | 18 | 0.914621 | 24.888117 | | 19 | 1.225316 | 33.342542 | | 20 | 1.225485 | 33.347152 | ------------------------------------------------------------- --------------------------------------------------------------- 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 -0.515785 0.266034 0.066958 3 0.000000 0.000000 -0.320422 0.102670 0.032635 4 0.000000 -0.000000 -0.000000 0.000000 0.000000 5 0.000000 -0.000000 1.188440 1.412390 0.549369 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 -0.868122 1.016815 0.000000 1.787548 0.718567 10 1.016815 0.868122 0.000000 1.787548 0.718567 11 0.000000 -0.000000 -0.225607 0.050899 0.024488 12 0.000000 0.000000 -0.000000 0.000000 0.000000 13 0.000017 0.009446 -0.000000 0.000089 0.000053 14 0.009446 -0.000017 0.000000 0.000089 0.000053 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 -0.158323 0.025066 0.015284 19 0.000000 0.000000 -0.003054 0.000009 0.000008 20 0.000000 -0.000000 -0.000000 0.000000 0.000000 --------------------------------------------------------------- ------------------------------------------------------------- Excitation n. 1: 10.256870 eV f = 0.0000 = 0.2713 ------------------------------------------------------------- 1A -> 2A = -0.689415 1A -> 3A = 0.135972 1B -> 2B = 0.689415 1B -> 3B = 0.135972 ------------------------------------------------------------- Excitation n. 2: 10.273318 eV f = 0.0670 = 0.2903 ------------------------------------------------------------- 1A -> 2A = -0.691296 1A -> 3A = 0.113041 1B -> 2B = -0.691296 1B -> 3B = -0.113041 ------------------------------------------------------------- Excitation n. 3: 12.974307 eV f = 0.0326 = 0.9548 ------------------------------------------------------------- 1A -> 2A = -0.101071 1A -> 3A = -0.690654 1B -> 2B = -0.101071 1B -> 3B = 0.690654 ------------------------------------------------------------- Excitation n. 4: 13.035181 eV f = 0.0000 = 0.9552 ------------------------------------------------------------- 1A -> 2A = -0.128644 1A -> 3A = -0.688191 1B -> 2B = 0.128644 1B -> 3B = -0.688191 ------------------------------------------------------------- Excitation n. 5: 15.876391 eV f = 0.5494 = 0.9193 ------------------------------------------------------------- 1A -> 4A = 0.387449 1A -> 5A = -0.535070 1A -> 10A = -0.218044 1B -> 4B = -0.387449 1B -> 5B = 0.535070 1B -> 10B = 0.218044 ------------------------------------------------------------- Excitation n. 6: 16.192294 eV f = 0.0000 = 1.0040 ------------------------------------------------------------- 1A -> 6A = -0.692389 1A -> 7A = 0.110331 1B -> 7B = -0.700963 ------------------------------------------------------------- Excitation n. 7: 16.192294 eV f = 0.0000 = 1.0040 ------------------------------------------------------------- 1A -> 6A = -0.110331 1A -> 7A = -0.692389 1B -> 6B = 0.700963 ------------------------------------------------------------- Excitation n. 8: 16.241629 eV f = 0.0000 = 0.8922 ------------------------------------------------------------- 1A -> 4A = -0.403754 1A -> 5A = 0.527918 1A -> 10A = 0.219371 1B -> 4B = -0.403754 1B -> 5B = 0.527918 1B -> 10B = 0.219371 ------------------------------------------------------------- Excitation n. 9: 16.407832 eV f = 0.7186 = 0.9971 ------------------------------------------------------------- 1A -> 6A = 0.570504 1A -> 7A = -0.405892 1B -> 6B = -0.297563 1B -> 7B = -0.633782 ------------------------------------------------------------- Excitation n. 10: 16.407832 eV f = 0.7186 = 0.9971 ------------------------------------------------------------- 1A -> 6A = 0.405892 1A -> 7A = 0.570504 1B -> 6B = 0.633782 1B -> 7B = -0.297563 ------------------------------------------------------------- Excitation n. 11: 19.637588 eV f = 0.0245 = 0.8818 ------------------------------------------------------------- 1A -> 4A = 0.586921 1A -> 5A = 0.384520 1B -> 4B = -0.586921 1B -> 5B = -0.384520 ------------------------------------------------------------- Excitation n. 12: 19.665016 eV f = 0.0000 = 0.8804 ------------------------------------------------------------- 1A -> 4A = -0.576104 1A -> 5A = -0.399366 1B -> 4B = -0.576104 1B -> 5B = -0.399366 ------------------------------------------------------------- Excitation n. 13: 24.131157 eV f = 0.0001 = 1.0029 ------------------------------------------------------------- 1A -> 8A = 0.672094 1A -> 9A = -0.199203 1B -> 8B = -0.700395 ------------------------------------------------------------- Excitation n. 14: 24.131157 eV f = 0.0001 = 1.0029 ------------------------------------------------------------- 1A -> 8A = 0.199203 1A -> 9A = 0.672094 1B -> 9B = -0.700395 ------------------------------------------------------------- Excitation n. 15: 24.136541 eV f = 0.0000 = 0.9960 ------------------------------------------------------------- 1A -> 8A = -0.682750 1A -> 9A = 0.163170 1B -> 8B = -0.701925 ------------------------------------------------------------- Excitation n. 16: 24.136541 eV f = 0.0000 = 0.9960 ------------------------------------------------------------- 1A -> 8A = 0.163170 1A -> 9A = 0.682750 1B -> 9B = 0.701925 ------------------------------------------------------------- Excitation n. 17: 24.834236 eV f = 0.0000 = 1.0180 ------------------------------------------------------------- 1A -> 5A = -0.223677 1A -> 10A = 0.665290 1B -> 5B = -0.223677 1B -> 10B = 0.665290 ------------------------------------------------------------- Excitation n. 18: 24.888117 eV f = 0.0153 = 0.9670 ------------------------------------------------------------- 1A -> 5A = -0.220182 1A -> 10A = 0.666557 1B -> 5B = 0.220182 1B -> 10B = -0.666557 ------------------------------------------------------------- Excitation n. 19: 33.342542 eV f = 0.0000 = 1.0032 ------------------------------------------------------------- 1A -> 11A = -0.700725 1B -> 11B = 0.700725 ------------------------------------------------------------- Excitation n. 20: 33.347152 eV f = 0.0000 = 0.9973 ------------------------------------------------------------- 1A -> 11A = 0.700395 1B -> 11B = 0.700395 Thomas-Reiche-Kuhn sum rule = 2.125982 Total CPU time for CIS = 0.006 seconds Total CPU time for QuAcK = 17.770 seconds