210 significant shell pairs computed in 0.000102 seconds 0 Computed Electron repulsion integrals Integrals in parallel in 3.518000 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 1.1338356753 ------------------ Nuclear repulsion energy = 0.8819620178 ------------------ 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 = 1.127 seconds Lowdin orthogonalization ************************************************ * Unrestricted Hartree-Fock calculation * ************************************************ ---------------------------------------------------------- | # | E(UHF) | Ex(UHF) | Conv | ---------------------------------------------------------- | 1 | -1.0425805627 | -0.8476855236 | 1.000000 | | 2 | -1.1113722821 | -0.7366320484 | 0.030543 | | 3 | -1.1149292139 | -0.7179024410 | 0.013855 | | 4 | -1.1157119216 | -0.7144143527 | 0.008227 | | 5 | -1.1160050918 | -0.7136707934 | 0.005119 | | 6 | -1.1161230300 | -0.7134881120 | 0.003237 | | 7 | -1.1161709279 | -0.7134371664 | 0.002058 | | 8 | -1.1161904107 | -0.7134213853 | 0.001312 | | 9 | -1.1161983379 | -0.7134160745 | 0.000837 | | 10 | -1.1162015635 | -0.7134141727 | 0.000534 | | 11 | -1.1162028761 | -0.7134134609 | 0.000340 | | 12 | -1.1162034102 | -0.7134131863 | 0.000217 | | 13 | -1.1162036276 | -0.7134130783 | 0.000138 | | 14 | -1.1162037160 | -0.7134130352 | 0.000088 | | 15 | -1.1162037520 | -0.7134130179 | 0.000056 | | 16 | -1.1162037666 | -0.7134130109 | 0.000036 | | 17 | -1.1162037726 | -0.7134130081 | 0.000023 | | 18 | -1.1162037750 | -0.7134130070 | 0.000015 | | 19 | -1.1162037760 | -0.7134130065 | 0.000009 | | 20 | -1.1162037764 | -0.7134130063 | 0.000006 | | 21 | -1.1162037766 | -0.7134130062 | 0.000004 | | 22 | -1.1162037767 | -0.7134130062 | 0.000002 | | 23 | -1.1162037767 | -0.7134130062 | 0.000002 | | 24 | -1.1162037767 | -0.7134130062 | 0.000001 | | 25 | -1.1162037767 | -0.7134130062 | 0.000001 | | 26 | -1.1162037767 | -0.7134130062 | 0.000000 | | 27 | -1.1162037767 | -0.7134130062 | 0.000000 | | 28 | -1.1162037767 | -0.7134130062 | 0.000000 | | 29 | -1.1162037767 | -0.7134130062 | 0.000000 | | 30 | -1.1162037767 | -0.7134130062 | 0.000000 | ---------------------------------------------------------- ------------------------------------------------- Summary ------------------------------------------------- One-electron energy: -2.7115788007 au One-electron a energy: -1.3557894003 au One-electron b energy: -1.3557894003 au Kinetic energy: 1.2964375375 au Kinetic a energy: 0.6482187687 au Kinetic b energy: 0.6482187687 au Potential energy: -4.0080163381 au Potential a energy: -2.0040081691 au Potential b energy: -2.0040081691 au ------------------------------------------------- Two-electron energy: 0.7134130062 au Two-electron aa energy: -0.0000000000 au Two-electron ab energy: 0.7134130062 au Two-electron bb energy: -0.0000000000 au Hartree energy: 1.4268260124 au Hartree aa energy: 0.3567065031 au Hartree ab energy: 0.7134130062 au Hartree bb energy: 0.3567065031 au Exchange energy: -0.7134130062 au Exchange a energy: -0.3567065031 au Exchange b energy: -0.3567065031 au ------------------------------------------------- Electronic energy: -1.9981657945 au Nuclear repulsion: 0.8819620178 au UHF energy: -1.1162037767 au ------------------------------------------------- UHF HOMO a energy: -17.479952 eV UHF LUMO a energy: 4.294258 eV UHF HOMOa-LUMOa gap: 21.774210 eV ------------------------------------------------- UHF HOMO b energy: -17.479952 eV UHF LUMO b energy: 4.294258 eV UHF HOMOb-LUMOb gap : 21.774210 eV ------------------------------------------------- S (exact) : 1.000000 S : 1.000000 (exact) : 0.000000 : 0.000000 ------------------------------------------------- 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 -0.93864703 0.31391987 0.03190081 0.00000000 0.00000000 2 0.05016590 0.55423650 -0.08811073 0.00000000 0.00000000 3 0.21650596 -1.53031034 1.44475713 0.00000000 0.00000000 4 0.20214298 3.60065692 -1.10135231 0.00000000 0.00000000 5 0.00000000 0.00000000 0.00000000 -0.46044218 -0.05089615 6 0.00000000 0.00000000 0.00000000 -0.05089615 0.46044218 7 -0.00751952 -0.03844069 -0.06057939 0.00000000 0.00000000 8 0.00000000 0.00000000 0.00000000 1.64660508 0.18201168 9 0.00000000 0.00000000 0.00000000 0.18201168 -1.64660508 10 -0.00878614 0.27918362 0.25133604 0.00000000 0.00000000 11 0.00000000 0.00000000 0.00000000 -0.80918120 -0.08944490 12 0.00000000 0.00000000 0.00000000 -0.08944490 0.80918120 13 -0.01334337 -0.07375362 -0.13482995 0.00000000 0.00000000 14 -0.00097986 0.00673387 -0.01508533 0.00000000 0.00000000 15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 16 0.00000000 0.00000000 0.00000000 0.00161283 0.00017828 17 -0.00097986 0.00673387 -0.01508533 0.00000000 0.00000000 18 0.00000000 0.00000000 0.00000000 0.00017828 -0.00161283 19 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-0.00000000 -92.26606299 0.26180485 -1.45848347 11 -0.10256281 -0.90332448 0.00000000 0.00000000 0.00000000 12 0.90332448 -0.10256281 0.00000000 0.00000000 0.00000000 13 0.00000000 0.00000000 -3.24734027 -0.79137687 -0.70999323 14 0.00000000 0.00000000 -0.42301377 3.60277281 3.33888673 15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 16 -0.30292387 -2.66800937 0.00000000 0.00000000 0.00000000 17 0.00000000 0.00000000 -0.42301377 3.60277281 3.33888673 18 2.66800937 -0.30292387 0.00000000 0.00000000 0.00000000 19 0.00000000 0.00000000 -1.13690182 2.51828151 5.18111791 20 0.00000000 0.00000000 -7.64051097 2.77297276 2.96011447 21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 22 -0.23273802 -2.04984574 0.00000000 0.00000000 0.00000000 23 0.00000000 0.00000000 -7.64051097 2.77297276 2.96011447 24 2.04984574 -0.23273802 0.00000000 0.00000000 0.00000000 25 0.00000000 0.00000000 -19.36759410 1.31086234 2.63260285 26 -0.00185863 -0.01636996 0.00000000 0.00000000 0.00000000 27 0.00732087 -0.00083121 0.00000000 0.00000000 0.00000000 28 0.00000000 0.00000000 12.89454870 -0.00969817 -0.16812173 29 -0.00083121 -0.00732087 0.00000000 0.00000000 0.00000000 30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 31 -0.21535053 -1.89670501 0.00000000 0.00000000 0.00000000 32 0.01636996 -0.00185863 0.00000000 0.00000000 0.00000000 33 0.00000000 0.00000000 12.89454870 -0.00969817 -0.16812173 34 1.89670501 -0.21535053 0.00000000 0.00000000 0.00000000 35 0.00000000 0.00000000 27.03149542 -1.61073588 0.92328853 36 0.00000000 0.00000000 9.24508487 60.67896202 -65.73463271 37 0.00000000 0.00000000 60.21029979 -26.17855422 29.87302764 38 0.00000000 0.00000000 -5.74482964 -33.43369015 40.00686149 39 0.00000000 0.00000000 -0.93293547 -17.56404653 18.05633630 40 0.17864839 1.57345006 0.00000000 0.00000000 0.00000000 41 -1.57345006 0.17864839 0.00000000 0.00000000 0.00000000 42 0.00000000 0.00000000 19.52872878 -0.09258984 2.26508344 43 0.35551679 3.13122275 0.00000000 0.00000000 0.00000000 44 -3.13122275 0.35551679 0.00000000 0.00000000 0.00000000 45 -0.00000000 -0.00000000 -92.26606300 -0.26180483 -1.45848347 46 0.10256281 0.90332448 0.00000000 0.00000000 0.00000000 47 -0.90332448 0.10256281 0.00000000 0.00000000 0.00000000 48 0.00000000 0.00000000 -3.24734027 0.79137687 -0.70999322 49 0.00000000 0.00000000 0.42301377 3.60277283 -3.33888672 50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 51 -0.30292387 -2.66800937 0.00000000 0.00000000 0.00000000 52 0.00000000 0.00000000 0.42301377 3.60277283 -3.33888672 53 2.66800937 -0.30292387 0.00000000 0.00000000 0.00000000 54 0.00000000 0.00000000 1.13690183 2.51828153 -5.18111790 55 0.00000000 0.00000000 7.64051097 2.77297277 -2.96011446 56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 57 -0.23273802 -2.04984574 0.00000000 0.00000000 0.00000000 58 0.00000000 0.00000000 7.64051097 2.77297277 -2.96011446 59 2.04984574 -0.23273802 0.00000000 0.00000000 0.00000000 60 0.00000000 0.00000000 19.36759410 1.31086235 -2.63260284 61 0.00185863 0.01636997 0.00000000 0.00000000 0.00000000 62 -0.00732087 0.00083121 0.00000000 0.00000000 0.00000000 63 0.00000000 0.00000000 12.89454870 0.00969817 -0.16812173 64 0.00083121 0.00732087 0.00000000 0.00000000 0.00000000 65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 66 0.21535053 1.89670501 0.00000000 0.00000000 0.00000000 67 -0.01636997 0.00185863 0.00000000 0.00000000 0.00000000 68 0.00000000 0.00000000 12.89454870 0.00969817 -0.16812173 69 -1.89670501 0.21535053 0.00000000 0.00000000 0.00000000 70 0.00000000 0.00000000 27.03149543 1.61073587 0.92328853 --------------------------------------- UHF spin-up orbital energies --------------------------------------- 1 1 -0.64237639 2 0.15781108 3 0.20171343 4 0.47049737 5 0.47049737 6 0.53851059 7 0.77045509 8 0.78401036 9 0.78401036 10 1.01983241 11 1.06247302 12 1.43114422 13 1.70661195 14 1.70661195 15 1.97259184 16 1.97259184 17 2.11416687 18 2.22015929 19 2.22015929 20 2.57986569 21 2.57986569 22 2.61572852 23 2.61572852 24 2.71380554 25 2.87848241 26 3.27531984 27 3.50458873 28 3.50458873 29 3.51532423 30 4.20259988 31 4.20259988 32 4.71341256 33 5.23862392 34 5.23862392 35 5.31372719 36 5.72278295 37 5.72278295 38 6.62912258 39 6.62912258 40 6.96809252 41 6.96809252 42 7.22227157 43 7.22227157 44 7.31919511 45 7.33169045 46 7.33169045 47 7.33419065 48 7.64989838 49 7.64989838 50 7.92776129 51 7.92776129 52 8.85184973 53 8.85184973 54 8.88697207 55 9.48338243 56 9.64920432 57 10.00332645 58 10.00332645 59 10.05552040 60 10.05552040 61 10.31673381 62 10.31673381 63 10.67965049 64 13.50780148 65 13.67271092 66 14.28241415 67 14.28241415 68 17.55421346 69 27.10016937 70 30.59684974 --------------------------------------- UHF spin-down orbital energies --------------------------------------- 1 1 -0.64237639 2 0.15781108 3 0.20171343 4 0.47049737 5 0.47049737 6 0.53851059 7 0.77045509 8 0.78401036 9 0.78401036 10 1.01983241 11 1.06247302 12 1.43114422 13 1.70661195 14 1.70661195 15 1.97259184 16 1.97259184 17 2.11416687 18 2.22015929 19 2.22015929 20 2.57986569 21 2.57986569 22 2.61572852 23 2.61572852 24 2.71380554 25 2.87848241 26 3.27531984 27 3.50458873 28 3.50458873 29 3.51532423 30 4.20259988 31 4.20259988 32 4.71341256 33 5.23862392 34 5.23862392 35 5.31372719 36 5.72278295 37 5.72278295 38 6.62912258 39 6.62912258 40 6.96809252 41 6.96809252 42 7.22227157 43 7.22227157 44 7.31919511 45 7.33169045 46 7.33169045 47 7.33419065 48 7.64989838 49 7.64989838 50 7.92776129 51 7.92776129 52 8.85184973 53 8.85184973 54 8.88697207 55 9.48338243 56 9.64920432 57 10.00332645 58 10.00332645 59 10.05552040 60 10.05552040 61 10.31673381 62 10.31673381 63 10.67965049 64 13.50780148 65 13.67271092 66 14.28241415 67 14.28241415 68 17.55421346 69 27.10016937 70 30.59684974 Total CPU time for UHF = 2.400 seconds AO to MO transformation... Please be patient Total CPU time for AO to MO transformation = 14.911 seconds ************************************************ | Configuration Interaction Singles | ************************************************ ------------------------------------------------------------- UCIS calculation: spin-conserved manifold ------------------------------------------------------------- | State | Excitation energy (au) | Excitation energy (eV) | ------------------------------------------------------------- | 1 | 0.450456 | 12.257542 | | 2 | 0.522247 | 14.211053 | | 3 | 0.543562 | 14.791088 | | 4 | 0.609284 | 16.579463 | | 5 | 0.652861 | 17.765246 | | 6 | 0.652861 | 17.765246 | | 7 | 0.768281 | 20.905995 | | 8 | 0.773998 | 21.061545 | | 9 | 0.773998 | 21.061545 | | 10 | 0.890879 | 24.242040 | | 11 | 1.027109 | 27.949067 | | 12 | 1.045111 | 28.438910 | | 13 | 1.045111 | 28.438910 | | 14 | 1.075394 | 29.262958 | | 15 | 1.075394 | 29.262958 | | 16 | 1.075509 | 29.266093 | | 17 | 1.209240 | 32.905096 | | 18 | 1.324509 | 36.041732 | | 19 | 1.370764 | 37.300379 | | 20 | 1.381329 | 37.587865 | ------------------------------------------------------------- --------------------------------------------------------------- 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 -0.000001 0.000000 0.000000 3 0.000000 -0.000000 1.054003 1.110921 0.402570 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 -0.000000 -0.000000 0.000000 0.000000 0.000000 8 1.099986 0.223634 0.000000 1.259982 0.650149 9 -0.223634 1.099986 0.000000 1.259982 0.650149 10 -0.000000 -0.000000 0.719717 0.517993 0.307646 11 -0.000000 0.000000 0.000000 0.000000 0.000000 12 0.000000 -0.000000 0.000000 0.000000 0.000000 13 -0.000000 -0.000000 -0.000000 0.000000 0.000000 14 -0.000000 0.000000 -0.000000 0.000000 0.000000 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 -0.000000 0.000000 0.000000 19 0.000000 0.000000 0.000000 0.000000 0.000000 20 -0.000000 0.000000 0.055723 0.003105 0.002859 --------------------------------------------------------------- ------------------------------------------------------------- Excitation n. 1: 12.257542 eV f = 0.0000 = 2.0000 ------------------------------------------------------------- 1A -> 2A = -0.642170 1A -> 6A = -0.288912 1B -> 2B = -0.642170 1B -> 6B = 0.288912 ------------------------------------------------------------- Excitation n. 2: 14.211053 eV f = 0.0000 = 2.0000 ------------------------------------------------------------- 1A -> 3A = 0.694524 1A -> 10A = 0.107730 1B -> 3B = 0.694524 1B -> 10B = -0.107730 ------------------------------------------------------------- Excitation n. 3: 14.791088 eV f = 0.4026 = 0.0000 ------------------------------------------------------------- 1A -> 2A = 0.701735 1B -> 2B = -0.701735 ------------------------------------------------------------- Excitation n. 4: 16.579463 eV f = 0.0000 = 0.0000 ------------------------------------------------------------- 1A -> 3A = 0.706645 1B -> 3B = -0.706645 ------------------------------------------------------------- Excitation n. 5: 17.765246 eV f = 0.0000 = 2.0000 ------------------------------------------------------------- 1A -> 4A = 0.700288 1B -> 4B = 0.701861 ------------------------------------------------------------- Excitation n. 6: 17.765246 eV f = 0.0000 = 2.0000 ------------------------------------------------------------- 1A -> 5A = 0.700288 1B -> 5B = 0.701861 ------------------------------------------------------------- Excitation n. 7: 20.905995 eV f = 0.0000 = 2.0000 ------------------------------------------------------------- 1A -> 2A = -0.295898 1A -> 6A = 0.630342 1A -> 12A = 0.121002 1B -> 2B = -0.295898 1B -> 6B = -0.630342 1B -> 12B = 0.121002 ------------------------------------------------------------- Excitation n. 8: 21.061545 eV f = 0.6501 = 0.0000 ------------------------------------------------------------- 1A -> 4A = 0.704021 1B -> 4B = -0.701454 ------------------------------------------------------------- Excitation n. 9: 21.061545 eV f = 0.6501 = 0.0000 ------------------------------------------------------------- 1A -> 5A = -0.704021 1B -> 5B = 0.701454 ------------------------------------------------------------- Excitation n. 10: 24.242040 eV f = 0.3076 = 0.0000 ------------------------------------------------------------- 1A -> 6A = 0.701143 1B -> 6B = 0.701143 ------------------------------------------------------------- Excitation n. 11: 27.949067 eV f = 0.0000 = 2.0000 ------------------------------------------------------------- 1A -> 7A = 0.699722 1B -> 7B = 0.699722 ------------------------------------------------------------- Excitation n. 12: 28.438910 eV f = 0.0000 = 2.0000 ------------------------------------------------------------- 1A -> 8A = -0.700553 1B -> 8B = 0.695015 1B -> 9B = -0.121934 ------------------------------------------------------------- Excitation n. 13: 28.438910 eV f = 0.0000 = 2.0000 ------------------------------------------------------------- 1A -> 9A = 0.700553 1B -> 8B = -0.121934 1B -> 9B = -0.695015 ------------------------------------------------------------- Excitation n. 14: 29.262958 eV f = 0.0000 = 0.0000 ------------------------------------------------------------- 1A -> 8A = -0.689539 1A -> 9A = 0.154004 1B -> 8B = -0.680292 1B -> 9B = 0.190748 ------------------------------------------------------------- Excitation n. 15: 29.262958 eV f = 0.0000 = 0.0000 ------------------------------------------------------------- 1A -> 8A = -0.154004 1A -> 9A = -0.689539 1B -> 8B = -0.190748 1B -> 9B = -0.680292 ------------------------------------------------------------- Excitation n. 16: 29.266093 eV f = 0.0000 = 0.0000 ------------------------------------------------------------- 1A -> 7A = -0.701592 1B -> 7B = 0.701592 ------------------------------------------------------------- Excitation n. 17: 32.905096 eV f = 0.0000 = 2.0000 ------------------------------------------------------------- 1A -> 3A = -0.106027 1A -> 10A = 0.695768 1B -> 3B = -0.106027 1B -> 10B = -0.695768 ------------------------------------------------------------- Excitation n. 18: 36.041732 eV f = 0.0000 = 0.0000 ------------------------------------------------------------- 1A -> 10A = 0.701686 1B -> 10B = 0.701686 ------------------------------------------------------------- Excitation n. 19: 37.300379 eV f = 0.0000 = 2.0000 ------------------------------------------------------------- 1A -> 11A = 0.705009 1B -> 11B = -0.705009 ------------------------------------------------------------- Excitation n. 20: 37.587865 eV f = 0.0029 = 0.0000 ------------------------------------------------------------- 1A -> 11A = 0.706671 1B -> 11B = 0.706671 Thomas-Reiche-Kuhn sum rule = 2.013373 Total CPU time for CIS = 0.006 seconds Total CPU time for QuAcK = 18.448 seconds