210 significant shell pairs computed in 0.000093 seconds 0 Computed Electron repulsion integrals Integrals in parallel in 3.407098 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 3.4959933321 ------------------ Nuclear repulsion energy = 0.2860417355 ------------------ 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 = 1.210 seconds Lowdin orthogonalization ************************************************ * Unrestricted Hartree-Fock calculation * ************************************************ ---------------------------------------------------------- | # | E(UHF) | Ex(UHF) | Conv | ---------------------------------------------------------- | 1 | -0.9215282147 | -0.4974340875 | 1.000000 | | 2 | -0.9534157872 | -0.4587842586 | 0.029148 | | 3 | -0.9621682453 | -0.4620669010 | 0.032557 | | 4 | -0.9730732547 | -0.4819814783 | 0.037017 | | 5 | -0.9855040511 | -0.5105699900 | 0.036128 | | 6 | -0.9958637900 | -0.5402140585 | 0.029694 | | 7 | -1.0021716322 | -0.5645440504 | 0.021069 | | 8 | -1.0051611230 | -0.5815172058 | 0.013500 | | 9 | -1.0063559006 | -0.5922491788 | 0.008132 | | 10 | -1.0067858664 | -0.5986729724 | 0.004732 | | 11 | -1.0069314143 | -0.6024046409 | 0.002702 | | 12 | -1.0069789962 | -0.6045368706 | 0.001528 | | 13 | -1.0069942487 | -0.6057439273 | 0.000859 | | 14 | -1.0069990842 | -0.6064236335 | 0.000482 | | 15 | -1.0070006078 | -0.6068052218 | 0.000270 | | 16 | -1.0070010861 | -0.6070190719 | 0.000151 | | 17 | -1.0070012360 | -0.6071387977 | 0.000084 | | 18 | -1.0070012830 | -0.6072057885 | 0.000047 | | 19 | -1.0070012976 | -0.6072432599 | 0.000026 | | 20 | -1.0070013022 | -0.6072642156 | 0.000015 | | 21 | -1.0070013037 | -0.6072759337 | 0.000008 | | 22 | -1.0070013041 | -0.6072824859 | 0.000005 | | 23 | -1.0070013043 | -0.6072861494 | 0.000003 | | 24 | -1.0070013043 | -0.6072881978 | 0.000001 | | 25 | -1.0070013043 | -0.6072893430 | 0.000001 | | 26 | -1.0070013043 | -0.6072899834 | 0.000000 | | 27 | -1.0070013043 | -0.6072903414 | 0.000000 | | 28 | -1.0070013043 | -0.6072905416 | 0.000000 | | 29 | -1.0070013043 | -0.6072906535 | 0.000000 | ---------------------------------------------------------- ------------------------------------------------- Summary ------------------------------------------------- One-electron energy: -1.5903305805 au One-electron a energy: -0.7951652902 au One-electron b energy: -0.7951652902 au Kinetic energy: 0.9627001948 au Kinetic a energy: 0.4813500974 au Kinetic b energy: 0.4813500974 au Potential energy: -2.5530307752 au Potential a energy: -1.2765153876 au Potential b energy: -1.2765153876 au ------------------------------------------------- Two-electron energy: 0.2972875407 au Two-electron aa energy: 0.0000000000 au Two-electron ab energy: 0.2972875407 au Two-electron bb energy: 0.0000000000 au Hartree energy: 0.9045781941 au Hartree aa energy: 0.3036453267 au Hartree ab energy: 0.2972875407 au Hartree bb energy: 0.3036453267 au Exchange energy: -0.6072906535 au Exchange a energy: -0.3036453267 au Exchange b energy: -0.3036453267 au ------------------------------------------------- Electronic energy: -1.2930430398 au Nuclear repulsion: 0.2860417355 au UHF energy: -1.0070013043 au ------------------------------------------------- UHF HOMO a energy: -13.547943 eV UHF LUMO a energy: 1.653443 eV UHF HOMOa-LUMOa gap: 15.201385 eV ------------------------------------------------- UHF HOMO b energy: -13.547943 eV UHF LUMO b energy: 1.653443 eV UHF HOMOb-LUMOb gap : 15.201385 eV ------------------------------------------------- S (exact) : 1.000000 S : 2.097120 (exact) : 0.000000 : 0.849478 ------------------------------------------------- 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 -0.98925633 -0.23426122 -0.09914974 0.11730129 0.00000000 2 0.00723485 -0.01057461 -0.25189830 -0.06836699 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-0.16680040 3.56059510 -3.53352125 50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 51 -0.00146778 0.00000000 0.00000000 0.00000000 0.00000000 52 0.00000000 -0.09470007 -0.16680040 3.56059510 -3.53352125 53 0.00273836 0.00000000 0.00000000 0.00000000 0.00000000 54 0.00000000 -0.23075391 -0.54737466 3.57438773 -3.47932326 55 0.00000000 0.05473290 0.22243965 3.32019371 -3.35268711 56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 57 -0.00137134 0.00000000 0.00000000 0.00000000 0.00000000 58 0.00000000 0.05473290 0.22243965 3.32019371 -3.35268711 59 0.00255844 0.00000000 0.00000000 0.00000000 0.00000000 60 0.00000000 0.14639620 0.72239847 3.24938370 -3.49284520 61 1.10688537 0.00000000 0.00000000 0.00000000 0.00000000 62 -0.92352115 0.00000000 0.00000000 0.00000000 0.00000000 63 0.00000000 1.94934566 1.19577675 -0.01883371 -0.28739483 64 0.49501419 0.00000000 0.00000000 0.00000000 0.00000000 65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 66 0.47997258 0.00000000 0.00000000 0.00000000 0.00000000 67 -2.06505606 0.00000000 0.00000000 0.00000000 0.00000000 68 0.00000000 1.94934566 1.19577675 -0.01883371 -0.28739483 69 -0.89545884 0.00000000 0.00000000 0.00000000 0.00000000 70 0.00000000 4.34761350 2.15635130 0.09406849 -0.42589053 --------------------------------------- UHF spin-up orbital energies --------------------------------------- 1 1 -0.49787772 2 0.06076290 3 0.24734898 4 0.34754831 5 0.43748692 6 0.43748692 7 0.53340274 8 0.61601147 9 0.61601147 10 0.87373515 11 1.15163585 12 1.24419940 13 1.62154928 14 1.82608122 15 1.82608122 16 1.89312308 17 1.89312308 18 1.91606771 19 1.91606771 20 2.03589538 21 2.03589538 22 2.09243971 23 2.14407092 24 2.14407092 25 2.26592973 26 2.44365098 27 2.44365098 28 3.03898725 29 3.07930179 30 3.20091050 31 4.39702449 32 4.39702449 33 4.48357991 34 4.53200065 35 4.53200065 36 4.73611397 37 5.94015202 38 5.94015202 39 6.00511299 40 6.03303664 41 6.03303664 42 6.05370735 43 6.05370735 44 6.08387876 45 6.08387876 46 6.10490088 47 6.10490088 48 6.25830406 49 6.25830406 50 6.70305759 51 8.04893705 52 8.04893705 53 8.10249378 54 8.10249378 55 8.18011165 56 8.18011165 57 8.28314837 58 8.40645554 59 8.40645554 60 9.06445151 61 9.63252128 62 9.69632360 63 9.69632360 64 9.70410543 65 9.75992634 66 9.75992634 67 9.92744876 68 9.97750967 69 22.58887939 70 23.12351722 --------------------------------------- UHF spin-down orbital energies --------------------------------------- 1 1 -0.49787772 2 0.06076290 3 0.24734898 4 0.34754831 5 0.43748692 6 0.43748692 7 0.53340274 8 0.61601147 9 0.61601147 10 0.87373515 11 1.15163585 12 1.24419940 13 1.62154928 14 1.82608122 15 1.82608122 16 1.89312308 17 1.89312308 18 1.91606771 19 1.91606771 20 2.03589538 21 2.03589538 22 2.09243971 23 2.14407092 24 2.14407092 25 2.26592973 26 2.44365098 27 2.44365098 28 3.03898725 29 3.07930179 30 3.20091050 31 4.39702449 32 4.39702449 33 4.48357991 34 4.53200065 35 4.53200065 36 4.73611397 37 5.94015202 38 5.94015202 39 6.00511299 40 6.03303664 41 6.03303664 42 6.05370735 43 6.05370735 44 6.08387876 45 6.08387876 46 6.10490088 47 6.10490088 48 6.25830406 49 6.25830406 50 6.70305759 51 8.04893705 52 8.04893705 53 8.10249378 54 8.10249378 55 8.18011165 56 8.18011165 57 8.28314837 58 8.40645554 59 8.40645554 60 9.06445151 61 9.63252128 62 9.69632360 63 9.69632360 64 9.70410543 65 9.75992634 66 9.75992634 67 9.92744876 68 9.97750967 69 22.58887939 70 23.12351722 Total CPU time for UHF = 2.359 seconds AO to MO transformation... Please be patient Total CPU time for AO to MO transformation = 15.762 seconds ************************************************ | Configuration Interaction Singles | ************************************************ ------------------------------------------------------------- UCIS calculation: spin-conserved manifold ------------------------------------------------------------- | State | Excitation energy (au) | Excitation energy (eV) | ------------------------------------------------------------- | 1 | 0.289982 | 7.890814 | | 2 | 0.327406 | 8.909173 | | 3 | 0.454931 | 12.379306 | | 4 | 0.479504 | 13.047979 | | 5 | 0.557472 | 15.169580 | | 6 | 0.557472 | 15.169580 | | 7 | 0.607830 | 16.539895 | | 8 | 0.607830 | 16.539895 | | 9 | 0.616222 | 16.768244 | | 10 | 0.622527 | 16.939834 | | 11 | 0.685908 | 18.664495 | | 12 | 0.720647 | 19.609817 | | 13 | 0.828219 | 22.536998 | | 14 | 0.828219 | 22.536998 | | 15 | 0.842969 | 22.938368 | | 16 | 0.842969 | 22.938368 | | 17 | 1.066527 | 29.021673 | | 18 | 1.081321 | 29.424244 | | 19 | 1.254230 | 34.129344 | | 20 | 1.263289 | 34.375847 | ------------------------------------------------------------- --------------------------------------------------------------- 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 -1.258379 1.583517 0.345635 3 0.000000 -0.000000 -0.380439 0.144734 0.043896 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 0.951184 0.947733 -0.000000 1.802947 0.730590 8 0.947733 -0.951184 -0.000000 1.802947 0.730590 9 -0.000000 -0.000000 0.000000 0.000000 0.000000 10 0.000000 0.000000 0.307542 0.094582 0.039253 11 0.000000 0.000000 -0.657045 0.431708 0.197408 12 -0.000000 -0.000000 0.000000 0.000000 0.000000 13 -0.100209 -0.081216 0.000000 0.016638 0.009186 14 -0.081216 0.100209 0.000000 0.016638 0.009186 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 0.170811 0.029176 0.021033 19 0.000000 0.000000 -0.059444 0.003534 0.002955 20 -0.000000 0.000000 -0.000000 0.000000 0.000000 --------------------------------------------------------------- ------------------------------------------------------------- Excitation n. 1: 7.890814 eV f = 0.0000 = 0.3559 ------------------------------------------------------------- 1A -> 2A = -0.686937 1A -> 4A = 0.145447 1B -> 2B = 0.686937 1B -> 4B = -0.145447 ------------------------------------------------------------- Excitation n. 2: 8.909173 eV f = 0.3456 = 0.1394 ------------------------------------------------------------- 1A -> 2A = 0.687185 1A -> 4A = -0.101660 1B -> 2B = 0.687185 1B -> 4B = -0.101660 ------------------------------------------------------------- Excitation n. 3: 12.379306 eV f = 0.0439 = 1.1940 ------------------------------------------------------------- 1A -> 2A = -0.111934 1A -> 3A = 0.691663 1B -> 2B = -0.111934 1B -> 3B = -0.691663 ------------------------------------------------------------- Excitation n. 4: 13.047979 eV f = 0.0000 = 0.9672 ------------------------------------------------------------- 1A -> 3A = -0.696529 1B -> 3B = -0.696529 ------------------------------------------------------------- Excitation n. 5: 15.169580 eV f = 0.0000 = 1.2809 ------------------------------------------------------------- 1A -> 5A = 0.635429 1A -> 6A = 0.271898 1A -> 8A = -0.102046 1A -> 9A = 0.102615 1B -> 5B = 0.671277 1B -> 6B = -0.164578 1B -> 8B = 0.144718 ------------------------------------------------------------- Excitation n. 6: 15.169580 eV f = 0.0000 = 1.2809 ------------------------------------------------------------- 1A -> 5A = 0.271898 1A -> 6A = -0.635429 1A -> 8A = -0.102615 1A -> 9A = -0.102046 1B -> 5B = 0.164578 1B -> 6B = 0.671277 1B -> 9B = 0.144718 ------------------------------------------------------------- Excitation n. 7: 16.539895 eV f = 0.7306 = 0.7570 ------------------------------------------------------------- 1A -> 5A = -0.654670 1A -> 6A = -0.185428 1A -> 8A = 0.150372 1A -> 9A = -0.116673 1B -> 5B = 0.676151 1B -> 8B = 0.188749 ------------------------------------------------------------- Excitation n. 8: 16.539895 eV f = 0.7306 = 0.7570 ------------------------------------------------------------- 1A -> 5A = -0.185428 1A -> 6A = 0.654670 1A -> 8A = 0.116673 1A -> 9A = 0.150372 1B -> 6B = 0.676151 1B -> 9B = 0.188749 ------------------------------------------------------------- Excitation n. 9: 16.768244 eV f = 0.0000 = 0.9937 ------------------------------------------------------------- 1A -> 2A = -0.144866 1A -> 4A = -0.681999 1B -> 2B = 0.144866 1B -> 4B = 0.681999 ------------------------------------------------------------- Excitation n. 10: 16.939834 eV f = 0.0393 = 0.8150 ------------------------------------------------------------- 1A -> 2A = 0.114252 1A -> 4A = 0.668173 1A -> 7A = -0.186839 1B -> 2B = 0.114252 1B -> 4B = 0.668173 1B -> 7B = -0.186839 ------------------------------------------------------------- Excitation n. 11: 18.664495 eV f = 0.1974 = 1.2105 ------------------------------------------------------------- 1A -> 4A = 0.201472 1A -> 7A = 0.660578 1A -> 10A = 0.117492 1B -> 4B = 0.201472 1B -> 7B = 0.660578 1B -> 10B = 0.117492 ------------------------------------------------------------- Excitation n. 12: 19.609817 eV f = 0.0000 = 0.6436 ------------------------------------------------------------- 1A -> 7A = 0.689030 1A -> 10A = 0.128323 1B -> 7B = -0.689030 1B -> 10B = -0.128323 ------------------------------------------------------------- Excitation n. 13: 22.536998 eV f = 0.0092 = 1.2409 ------------------------------------------------------------- 1A -> 5A = -0.188332 1A -> 8A = -0.576860 1A -> 9A = 0.359562 1B -> 5B = 0.191195 1B -> 8B = -0.661639 1B -> 9B = -0.155841 ------------------------------------------------------------- Excitation n. 14: 22.536998 eV f = 0.0092 = 1.2409 ------------------------------------------------------------- 1A -> 6A = 0.188332 1A -> 8A = -0.359562 1A -> 9A = -0.576860 1B -> 6B = 0.191195 1B -> 8B = 0.155841 1B -> 9B = -0.661639 ------------------------------------------------------------- Excitation n. 15: 22.938368 eV f = 0.0000 = 0.7206 ------------------------------------------------------------- 1A -> 5A = 0.128577 1A -> 8A = 0.448138 1A -> 9A = -0.526375 1B -> 5B = 0.137819 1B -> 8B = -0.689264 ------------------------------------------------------------- Excitation n. 16: 22.938368 eV f = 0.0000 = 0.7206 ------------------------------------------------------------- 1A -> 6A = -0.128577 1A -> 8A = 0.526375 1A -> 9A = 0.448138 1B -> 6B = 0.137819 1B -> 9B = -0.689264 ------------------------------------------------------------- Excitation n. 17: 29.021673 eV f = 0.0000 = 1.3252 ------------------------------------------------------------- 1A -> 7A = -0.121315 1A -> 10A = 0.686728 1B -> 7B = 0.121315 1B -> 10B = -0.686728 ------------------------------------------------------------- Excitation n. 18: 29.424244 eV f = 0.0210 = 0.6759 ------------------------------------------------------------- 1A -> 7A = 0.109998 1A -> 10A = -0.688884 1B -> 7B = 0.109998 1B -> 10B = -0.688884 ------------------------------------------------------------- Excitation n. 19: 34.129344 eV f = 0.0030 = 1.0901 ------------------------------------------------------------- 1A -> 11A = -0.693156 1B -> 11B = -0.693156 ------------------------------------------------------------- Excitation n. 20: 34.375847 eV f = 0.0000 = 0.9892 ------------------------------------------------------------- 1A -> 11A = 0.683356 1A -> 12A = -0.149104 1B -> 11B = -0.683356 1B -> 12B = 0.149104 Thomas-Reiche-Kuhn sum rule = 2.129733 Total CPU time for CIS = 0.008 seconds Total CPU time for QuAcK = 19.341 seconds