206 significant shell pairs computed in 0.000113 seconds 0 Computed Electron repulsion integrals Integrals in parallel in 2.635666 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 6.9919866642 ------------------ Nuclear repulsion energy = 0.1430208677 ------------------ 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 = 0.750 seconds Lowdin orthogonalization ************************************************ * Unrestricted Hartree-Fock calculation * ************************************************ ---------------------------------------------------------- | # | E(UHF) | Ex(UHF) | Conv | ---------------------------------------------------------- | 1 | -0.7829765239 | -0.3887280840 | 1.000000 | | 2 | -0.8687038009 | -0.4178426828 | 0.094974 | | 3 | -0.9700604520 | -0.5408405166 | 0.064227 | | 4 | -0.9963321432 | -0.5957732194 | 0.020111 | | 5 | -0.9994808358 | -0.6138360277 | 0.007061 | | 6 | -0.9998506211 | -0.6205661720 | 0.002864 | | 7 | -0.9998987647 | -0.6232019065 | 0.001149 | | 8 | -0.9999055652 | -0.6242447633 | 0.000458 | | 9 | -0.9999065720 | -0.6246576573 | 0.000182 | | 10 | -0.9999067247 | -0.6248209494 | 0.000072 | | 11 | -0.9999067481 | -0.6248854506 | 0.000029 | | 12 | -0.9999067517 | -0.6249109041 | 0.000011 | | 13 | -0.9999067523 | -0.6249209412 | 0.000004 | | 14 | -0.9999067524 | -0.6249248972 | 0.000002 | | 15 | -0.9999067524 | -0.6249264557 | 0.000001 | | 16 | -0.9999067524 | -0.6249270696 | 0.000000 | | 17 | -0.9999067524 | -0.6249273113 | 0.000000 | | 18 | -0.9999067524 | -0.6249274065 | 0.000000 | ---------------------------------------------------------- ------------------------------------------------- Summary ------------------------------------------------- One-electron energy: -1.2859783404 au One-electron a energy: -0.6429891702 au One-electron b energy: -0.6429891702 au Kinetic energy: 0.9997092179 au Kinetic a energy: 0.4998546089 au Kinetic b energy: 0.4998546089 au Potential energy: -2.2856875583 au Potential a energy: -1.1428437791 au Potential b energy: -1.1428437791 au ------------------------------------------------- Two-electron energy: 0.1430507202 au Two-electron aa energy: 0.0000000000 au Two-electron ab energy: 0.1430507202 au Two-electron bb energy: 0.0000000000 au Hartree energy: 0.7679781268 au Hartree aa energy: 0.3124637033 au Hartree ab energy: 0.1430507202 au Hartree bb energy: 0.3124637033 au Exchange energy: -0.6249274065 au Exchange a energy: -0.3124637033 au Exchange b energy: -0.3124637033 au ------------------------------------------------- Electronic energy: -1.1429276201 au Nuclear repulsion: 0.1430208677 au UHF energy: -0.9999067524 au ------------------------------------------------- UHF HOMO a energy: -13.604018 eV UHF LUMO a energy: 1.245603 eV UHF HOMOa-LUMOa gap: 14.849621 eV ------------------------------------------------- UHF HOMO b energy: -13.604018 eV UHF LUMO b energy: 1.245603 eV UHF HOMOb-LUMOb gap : 14.849621 eV ------------------------------------------------- S (exact) : 1.000000 S : 2.235494 (exact) : 0.000000 : 0.999358 ------------------------------------------------- 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 -0.00381191 0.72227296 0.12123568 0.03242189 0.00000000 2 0.00014423 0.02077129 -0.01849362 -0.35202978 0.00000000 3 0.00286997 -0.77924916 0.11389468 2.89652622 0.00000000 4 -0.00074010 0.87066058 0.02371360 -1.77085422 0.00000000 5 0.00000000 0.00000000 0.00000000 0.00000000 0.03677113 6 0.00000000 0.00000000 0.00000000 0.00000000 -0.02511728 7 0.00014071 0.00084572 -0.07246532 -0.00052361 0.00000000 8 0.00000000 0.00000000 0.00000000 0.00000000 -0.13389823 9 0.00000000 0.00000000 0.00000000 0.00000000 0.09146194 10 -0.00067137 -0.00306216 0.26333983 0.00197503 0.00000000 11 0.00000000 0.00000000 0.00000000 0.00000000 0.06391954 12 0.00000000 0.00000000 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0.00000000 0.00000000 0.00000000 0.00000000 57 0.00002648 -0.00000868 0.00000000 0.00000000 0.00000000 58 0.00000000 0.00000000 0.16428487 3.09848332 -3.44734021 59 -0.00000868 -0.00002648 0.00000000 0.00000000 0.00000000 60 0.00000000 0.00000000 0.17243764 3.08333044 -3.46463224 61 -4.80677870 1.57563662 0.00000000 0.00000000 0.00000000 62 0.70464612 2.14965679 0.00000000 0.00000000 0.00000000 63 0.00000000 0.00000000 -2.01822925 0.03444317 0.06414853 64 -2.14965679 0.70464612 0.00000000 0.00000000 0.00000000 65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 66 -2.14966087 0.70464746 0.00000000 0.00000000 0.00000000 67 1.57563662 4.80677870 0.00000000 0.00000000 0.00000000 68 0.00000000 0.00000000 -2.01822925 0.03444317 0.06414853 69 0.70464746 2.14966087 0.00000000 0.00000000 0.00000000 70 0.00000000 0.00000000 -4.51425049 0.07949542 0.14624745 --------------------------------------- UHF spin-up orbital energies --------------------------------------- 1 1 -0.49993845 2 0.04577507 3 0.24407453 4 0.35086998 5 0.47819922 6 0.47819922 7 0.47968294 8 0.54481703 9 0.54481703 10 0.57455610 11 1.12810559 12 1.22225615 13 1.80850620 14 1.82519597 15 1.82519597 16 1.89479032 17 1.89479032 18 1.93848299 19 2.06814200 20 2.06814200 21 2.06815009 22 2.06815009 23 2.07178011 24 2.11292618 25 2.11292618 26 2.11292760 27 2.11292760 28 2.11598943 29 3.05839934 30 3.13428713 31 4.40740157 32 4.43026983 33 4.43026983 34 4.47955276 35 4.47955276 36 4.53149876 37 6.05500795 38 6.05500795 39 6.05500903 40 6.05500903 41 6.05500942 42 6.05500942 43 6.05509155 44 6.08671161 45 6.08671161 46 6.08671249 47 6.08671249 48 6.08671251 49 6.08671251 50 6.08679286 51 8.12084703 52 8.12084703 53 8.12084852 54 8.12084852 55 8.12209696 56 8.16499032 57 8.16499032 58 8.16499115 59 8.16499115 60 8.16622385 61 9.63982284 62 9.68885574 63 9.70003256 64 9.70003256 65 9.70552614 66 9.74337760 67 9.74337760 68 9.76699751 69 22.37864591 70 22.49455892 --------------------------------------- UHF spin-down orbital energies --------------------------------------- 1 1 -0.49993845 2 0.04577507 3 0.24407453 4 0.35086998 5 0.47819922 6 0.47819922 7 0.47968294 8 0.54481703 9 0.54481703 10 0.57455610 11 1.12810559 12 1.22225615 13 1.80850620 14 1.82519597 15 1.82519597 16 1.89479032 17 1.89479032 18 1.93848299 19 2.06814200 20 2.06814200 21 2.06815009 22 2.06815009 23 2.07178011 24 2.11292618 25 2.11292618 26 2.11292760 27 2.11292760 28 2.11598943 29 3.05839934 30 3.13428713 31 4.40740157 32 4.43026983 33 4.43026983 34 4.47955276 35 4.47955276 36 4.53149876 37 6.05500795 38 6.05500795 39 6.05500903 40 6.05500903 41 6.05500942 42 6.05500942 43 6.05509155 44 6.08671161 45 6.08671161 46 6.08671249 47 6.08671249 48 6.08671251 49 6.08671251 50 6.08679286 51 8.12084703 52 8.12084703 53 8.12084852 54 8.12084852 55 8.12209696 56 8.16499032 57 8.16499032 58 8.16499115 59 8.16499115 60 8.16622385 61 9.63982284 62 9.68885574 63 9.70003256 64 9.70003256 65 9.70552614 66 9.74337760 67 9.74337760 68 9.76699751 69 22.37864591 70 22.49455892 Total CPU time for UHF = 1.431 seconds AO to MO transformation... Please be patient Total CPU time for AO to MO transformation = 14.499 seconds ************************************************ | Configuration Interaction Singles | ************************************************ ------------------------------------------------------------- UCIS calculation: spin-conserved manifold ------------------------------------------------------------- | State | Excitation energy (au) | Excitation energy (eV) | ------------------------------------------------------------- | 1 | 0.394763 | 10.742038 | | 2 | 0.394974 | 10.747790 | | 3 | 0.474346 | 12.907601 | | 4 | 0.475272 | 12.932814 | | 5 | 0.586793 | 15.967441 | | 6 | 0.596305 | 16.226290 | | 7 | 0.596688 | 16.236697 | | 8 | 0.596688 | 16.236697 | | 9 | 0.601938 | 16.379567 | | 10 | 0.601938 | 16.379567 | | 11 | 0.736868 | 20.051195 | | 12 | 0.737277 | 20.062329 | | 13 | 0.904903 | 24.623677 | | 14 | 0.904903 | 24.623677 | | 15 | 0.904926 | 24.624291 | | 16 | 0.904926 | 24.624291 | | 17 | 0.905000 | 24.626293 | | 18 | 0.905481 | 24.639388 | | 19 | 1.229034 | 33.443725 | | 20 | 1.229049 | 33.444129 | ------------------------------------------------------------- --------------------------------------------------------------- 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 0.363996 0.132493 0.034888 3 0.000000 0.000000 -0.187545 0.035173 0.011123 4 -0.000000 -0.000000 0.000000 0.000000 0.000000 5 0.000000 -0.000000 -1.259678 1.586789 0.620744 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 -0.982994 -0.905158 0.000000 1.785589 0.716542 10 0.905158 -0.982994 0.000000 1.785589 0.716542 11 -0.000000 0.000000 0.268961 0.072340 0.035537 12 0.000000 -0.000000 -0.000000 0.000000 0.000000 13 -0.014674 -0.000763 0.000000 0.000216 0.000130 14 -0.000763 0.014674 0.000000 0.000216 0.000130 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 -0.031733 0.001007 0.000608 19 0.000000 -0.000000 -0.000000 0.000000 0.000000 20 -0.000000 0.000000 -0.010363 0.000107 0.000088 --------------------------------------------------------------- ------------------------------------------------------------- Excitation n. 1: 10.742038 eV f = 0.0000 = 0.3065 ------------------------------------------------------------- 1A -> 2A = -0.684667 1A -> 3A = 0.167608 1B -> 2B = 0.684667 1B -> 3B = 0.167608 ------------------------------------------------------------- Excitation n. 2: 10.747790 eV f = 0.0349 = 0.3179 ------------------------------------------------------------- 1A -> 2A = 0.686396 1A -> 3A = -0.156405 1B -> 2B = 0.686396 1B -> 3B = 0.156405 ------------------------------------------------------------- Excitation n. 3: 12.907601 eV f = 0.0111 = 0.9163 ------------------------------------------------------------- 1A -> 2A = -0.151146 1A -> 3A = -0.683121 1B -> 2B = -0.151146 1B -> 3B = 0.683121 ------------------------------------------------------------- Excitation n. 4: 12.932814 eV f = 0.0000 = 0.9151 ------------------------------------------------------------- 1A -> 2A = 0.164062 1A -> 3A = 0.680784 1B -> 2B = -0.164062 1B -> 3B = 0.680784 ------------------------------------------------------------- Excitation n. 5: 15.967441 eV f = 0.6207 = 0.9338 ------------------------------------------------------------- 1A -> 4A = 0.398598 1A -> 7A = 0.540107 1A -> 10A = -0.201951 1B -> 4B = 0.398598 1B -> 7B = 0.540107 1B -> 10B = -0.201951 ------------------------------------------------------------- Excitation n. 6: 16.226290 eV f = 0.0000 = 0.9326 ------------------------------------------------------------- 1A -> 4A = 0.407278 1A -> 7A = 0.534982 1A -> 10A = -0.203622 1B -> 4B = -0.407278 1B -> 7B = -0.534982 1B -> 10B = 0.203622 ------------------------------------------------------------- Excitation n. 7: 16.236697 eV f = 0.0000 = 1.0006 ------------------------------------------------------------- 1A -> 5A = 0.570121 1A -> 6A = 0.415907 1B -> 5B = 0.693150 1B -> 6B = 0.132514 ------------------------------------------------------------- Excitation n. 8: 16.236697 eV f = 0.0000 = 1.0006 ------------------------------------------------------------- 1A -> 5A = -0.415907 1A -> 6A = 0.570121 1B -> 5B = 0.132514 1B -> 6B = -0.693150 ------------------------------------------------------------- Excitation n. 9: 16.379567 eV f = 0.7165 = 0.9996 ------------------------------------------------------------- 1A -> 5A = 0.159017 1A -> 6A = -0.687422 1B -> 5B = 0.393625 1B -> 6B = -0.585572 ------------------------------------------------------------- Excitation n. 10: 16.379567 eV f = 0.7165 = 0.9996 ------------------------------------------------------------- 1A -> 5A = -0.687422 1A -> 6A = -0.159017 1B -> 5B = 0.585572 1B -> 6B = 0.393625 ------------------------------------------------------------- Excitation n. 11: 20.051195 eV f = 0.0355 = 0.8548 ------------------------------------------------------------- 1A -> 4A = 0.580806 1A -> 7A = -0.385034 1A -> 10A = 0.112480 1B -> 4B = 0.580806 1B -> 7B = -0.385034 1B -> 10B = 0.112480 ------------------------------------------------------------- Excitation n. 12: 20.062329 eV f = 0.0000 = 0.8584 ------------------------------------------------------------- 1A -> 4A = -0.574952 1A -> 7A = 0.392030 1A -> 10A = -0.117720 1B -> 4B = 0.574952 1B -> 7B = -0.392030 1B -> 10B = 0.117720 ------------------------------------------------------------- Excitation n. 13: 24.623677 eV f = 0.0001 = 1.0003 ------------------------------------------------------------- 1A -> 8A = 0.298448 1A -> 9A = -0.640342 1B -> 8B = -0.694569 1B -> 9B = -0.129166 ------------------------------------------------------------- Excitation n. 14: 24.623677 eV f = 0.0001 = 1.0003 ------------------------------------------------------------- 1A -> 8A = -0.640342 1A -> 9A = -0.298448 1B -> 8B = 0.129166 1B -> 9B = -0.694569 ------------------------------------------------------------- Excitation n. 15: 24.624291 eV f = 0.0000 = 0.9994 ------------------------------------------------------------- 1A -> 8A = 0.666344 1A -> 9A = -0.235129 1B -> 8B = 0.578538 1B -> 9B = -0.405700 ------------------------------------------------------------- Excitation n. 16: 24.624291 eV f = 0.0000 = 0.9994 ------------------------------------------------------------- 1A -> 8A = -0.235129 1A -> 9A = -0.666344 1B -> 8B = 0.405700 1B -> 9B = 0.578538 ------------------------------------------------------------- Excitation n. 17: 24.626293 eV f = 0.0000 = 1.0015 ------------------------------------------------------------- 1A -> 7A = 0.231401 1A -> 10A = 0.664092 1B -> 7B = -0.231401 1B -> 10B = -0.664092 ------------------------------------------------------------- Excitation n. 18: 24.639388 eV f = 0.0006 = 0.9904 ------------------------------------------------------------- 1A -> 7A = -0.226936 1A -> 10A = -0.665576 1B -> 7B = -0.226936 1B -> 10B = -0.665576 ------------------------------------------------------------- Excitation n. 19: 33.443725 eV f = 0.0000 = 1.0003 ------------------------------------------------------------- 1A -> 11A = -0.702053 1B -> 11B = 0.702053 ------------------------------------------------------------- Excitation n. 20: 33.444129 eV f = 0.0001 = 0.9998 ------------------------------------------------------------- 1A -> 11A = 0.702033 1B -> 11B = 0.702033 Thomas-Reiche-Kuhn sum rule = 2.136332 Total CPU time for CIS = 0.006 seconds Total CPU time for QuAcK = 16.688 seconds