210 significant shell pairs computed in 0.000185 seconds 0 Computed Electron repulsion integrals Integrals in parallel in 3.362948 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 4.4408563948 ------------------ Nuclear repulsion energy = 0.2251817918 ------------------ 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 = 1.177 seconds Lowdin orthogonalization ************************************************ * Unrestricted Hartree-Fock calculation * ************************************************ ---------------------------------------------------------- | # | E(UHF) | Ex(UHF) | Conv | ---------------------------------------------------------- | 1 | -0.8667703314 | -0.4421812077 | 1.000000 | | 2 | -0.9030237176 | -0.4225352424 | 0.047543 | | 3 | -0.9343178790 | -0.4585039803 | 0.061681 | | 4 | -0.9712148551 | -0.5200498695 | 0.053826 | | 5 | -0.9922871141 | -0.5695180162 | 0.032123 | | 6 | -0.9991015804 | -0.5966145021 | 0.015696 | | 7 | -1.0007589137 | -0.6096126001 | 0.007120 | | 8 | -1.0011182913 | -0.6156396520 | 0.003158 | | 9 | -1.0011928964 | -0.6184056722 | 0.001396 | | 10 | -1.0012081304 | -0.6196680952 | 0.000618 | | 11 | -1.0012112216 | -0.6202419617 | 0.000274 | | 12 | -1.0012118474 | -0.6205020414 | 0.000122 | | 13 | -1.0012119740 | -0.6206196494 | 0.000055 | | 14 | -1.0012119996 | -0.6206727461 | 0.000025 | | 15 | -1.0012120047 | -0.6206966901 | 0.000011 | | 16 | -1.0012120058 | -0.6207074787 | 0.000005 | | 17 | -1.0012120060 | -0.6207123370 | 0.000002 | | 18 | -1.0012120060 | -0.6207145238 | 0.000001 | | 19 | -1.0012120060 | -0.6207155078 | 0.000000 | | 20 | -1.0012120060 | -0.6207159505 | 0.000000 | | 21 | -1.0012120060 | -0.6207161496 | 0.000000 | ---------------------------------------------------------- ------------------------------------------------- Summary ------------------------------------------------- One-electron energy: -1.4536602468 au One-electron a energy: -0.7268301234 au One-electron b energy: -0.7268301234 au Kinetic energy: 0.9907395775 au Kinetic a energy: 0.4953697888 au Kinetic b energy: 0.4953697888 au Potential energy: -2.4443998243 au Potential a energy: -1.2221999121 au Potential b energy: -1.2221999121 au ------------------------------------------------- Two-electron energy: 0.2272664490 au Two-electron aa energy: -0.0000000000 au Two-electron ab energy: 0.2272664490 au Two-electron bb energy: 0.0000000000 au Hartree energy: 0.8479825986 au Hartree aa energy: 0.3103580748 au Hartree ab energy: 0.2272664490 au Hartree bb energy: 0.3103580748 au Exchange energy: -0.6207161496 au Exchange a energy: -0.3103580748 au Exchange b energy: -0.3103580748 au ------------------------------------------------- Electronic energy: -1.2263937978 au Nuclear repulsion: 0.2251817918 au UHF energy: -1.0012120060 au ------------------------------------------------- UHF HOMO a energy: -13.593819 eV UHF LUMO a energy: 1.448535 eV UHF HOMOa-LUMOa gap: 15.042354 eV ------------------------------------------------- UHF HOMO b energy: -13.593819 eV UHF LUMO b energy: 1.448535 eV UHF HOMOb-LUMOb gap : 15.042354 eV ------------------------------------------------- S (exact) : 1.000000 S : 2.204563 (exact) : 0.000000 : 0.965024 ------------------------------------------------- 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 0.04362899 -0.73767188 -0.01444502 -0.00088850 0.00000000 2 -0.00402131 -0.02123030 0.01085820 -0.37132752 0.00000000 3 -0.01334761 0.77678196 -0.11393313 3.06498620 0.00000000 4 -0.00655310 -0.91916066 -0.31185391 -2.04378276 0.00000000 5 0.00000000 0.00000000 0.00000000 0.00000000 0.37190509 6 0.00000000 0.00000000 0.00000000 0.00000000 0.05285165 7 0.00040375 -0.00354882 -0.05540970 0.06740291 0.00000000 8 0.00000000 0.00000000 0.00000000 0.00000000 -1.35485302 9 0.00000000 0.00000000 0.00000000 0.00000000 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0.02534044 0.00000000 61 0.00000000 0.00000000 0.00000000 0.00000000 0.91029510 62 0.00000000 0.00000000 0.00000000 0.00000000 0.05785270 63 -0.00037132 0.00183785 0.02816292 -0.06521743 0.00000000 64 0.00000000 0.00000000 0.00000000 0.00000000 0.40709634 65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 66 0.00000000 0.00000000 0.00000000 0.00000000 0.40778086 67 0.00000000 0.00000000 0.00000000 0.00000000 0.12936258 68 -0.00037132 0.00183785 0.02816292 -0.06521743 0.00000000 69 0.00000000 0.00000000 0.00000000 0.00000000 0.05794998 70 -0.00090059 0.00465870 0.06214199 -0.14449874 0.00000000 6 7 8 9 10 1 0.00000000 0.13649913 0.00000000 0.00000000 -0.19808083 2 0.00000000 -0.08750032 0.00000000 0.00000000 -0.06494932 3 0.00000000 0.57788509 0.00000000 0.00000000 0.65489055 4 0.00000000 -0.26867502 0.00000000 0.00000000 -0.73577338 5 -0.05285165 0.00000000 0.68730334 0.07941906 0.00000000 6 0.37190509 0.00000000 -0.07941906 0.68730334 0.00000000 7 0.00000000 -0.36876255 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3.43163777 56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 57 -0.00480951 -0.01079981 0.00000000 0.00000000 0.00000000 58 0.00000000 0.00000000 0.03976683 -3.21832089 3.43163777 59 -0.01079981 0.00480951 0.00000000 0.00000000 0.00000000 60 0.00000000 0.00000000 0.10197219 -3.27822407 3.33329266 61 2.00962330 4.51263337 0.00000000 0.00000000 0.00000000 62 2.01811100 -0.89873086 0.00000000 0.00000000 0.00000000 63 0.00000000 0.00000000 -1.92185838 -0.06633445 -0.01352334 64 0.89873086 2.01811100 0.00000000 0.00000000 0.00000000 65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 66 0.90060570 2.02232097 0.00000000 0.00000000 0.00000000 67 4.51263337 -2.00962330 0.00000000 0.00000000 0.00000000 68 0.00000000 0.00000000 -1.92185838 -0.06633445 -0.01352334 69 2.02232097 -0.90060570 0.00000000 0.00000000 0.00000000 70 0.00000000 0.00000000 -4.31232832 -0.13000619 0.00162975 --------------------------------------- UHF spin-up orbital energies --------------------------------------- 1 1 -0.49956365 2 0.05323268 3 0.25264470 4 0.35285605 5 0.45343940 6 0.45343940 7 0.46245645 8 0.57569654 9 0.57569654 10 0.77972206 11 1.11670368 12 1.23752285 13 1.81128463 14 1.81128463 15 1.89195657 16 1.89195657 17 1.89281210 18 1.96209220 19 1.99515260 20 2.04268630 21 2.04268630 22 2.06681269 23 2.06681269 24 2.11324720 25 2.11324720 26 2.19381821 27 2.19381821 28 2.59672567 29 3.09130133 30 3.16307287 31 4.43161791 32 4.43161791 33 4.45966739 34 4.49519869 35 4.49519869 36 4.65472776 37 6.05431605 38 6.05431605 39 6.05433581 40 6.05433581 41 6.05679526 42 6.05679526 43 6.06088832 44 6.08563802 45 6.08563802 46 6.08569389 47 6.08569389 48 6.08956064 49 6.08956064 50 6.12793514 51 8.05462856 52 8.09616652 53 8.09616652 54 8.11933657 55 8.11933657 56 8.16397491 57 8.16397491 58 8.20479485 59 8.20479485 60 8.47791727 61 9.65661116 62 9.67944199 63 9.70103372 64 9.70103372 65 9.72212751 66 9.74986610 67 9.74986610 68 9.86514766 69 22.39478410 70 22.79998413 --------------------------------------- UHF spin-down orbital energies --------------------------------------- 1 1 -0.49956365 2 0.05323268 3 0.25264470 4 0.35285605 5 0.45343940 6 0.45343940 7 0.46245645 8 0.57569654 9 0.57569654 10 0.77972206 11 1.11670368 12 1.23752285 13 1.81128463 14 1.81128463 15 1.89195657 16 1.89195657 17 1.89281210 18 1.96209220 19 1.99515260 20 2.04268630 21 2.04268630 22 2.06681269 23 2.06681269 24 2.11324720 25 2.11324720 26 2.19381821 27 2.19381821 28 2.59672567 29 3.09130133 30 3.16307287 31 4.43161791 32 4.43161791 33 4.45966739 34 4.49519869 35 4.49519869 36 4.65472776 37 6.05431605 38 6.05431605 39 6.05433581 40 6.05433581 41 6.05679526 42 6.05679526 43 6.06088832 44 6.08563802 45 6.08563802 46 6.08569389 47 6.08569389 48 6.08956064 49 6.08956064 50 6.12793514 51 8.05462856 52 8.09616652 53 8.09616652 54 8.11933657 55 8.11933657 56 8.16397491 57 8.16397491 58 8.20479485 59 8.20479485 60 8.47791727 61 9.65661116 62 9.67944199 63 9.70103372 64 9.70103372 65 9.72212751 66 9.74986610 67 9.74986610 68 9.86514766 69 22.39478410 70 22.79998413 Total CPU time for UHF = 1.716 seconds AO to MO transformation... Please be patient Total CPU time for AO to MO transformation = 17.387 seconds ************************************************ | Configuration Interaction Singles | ************************************************ ------------------------------------------------------------- UCIS calculation: spin-conserved manifold ------------------------------------------------------------- | State | Excitation energy (au) | Excitation energy (eV) | ------------------------------------------------------------- | 1 | 0.332135 | 9.037858 | | 2 | 0.341495 | 9.292546 | | 3 | 0.466253 | 12.687396 | | 4 | 0.478878 | 13.030934 | | 5 | 0.579783 | 15.776705 | | 6 | 0.579783 | 15.776705 | | 7 | 0.604305 | 16.443963 | | 8 | 0.604305 | 16.443963 | | 9 | 0.618789 | 16.838111 | | 10 | 0.645138 | 17.555096 | | 11 | 0.662457 | 18.026380 | | 12 | 0.662739 | 18.034035 | | 13 | 0.843384 | 22.949638 | | 14 | 0.843384 | 22.949638 | | 15 | 0.847887 | 23.072186 | | 16 | 0.847887 | 23.072186 | | 17 | 0.997827 | 27.152246 | | 18 | 1.005578 | 27.363158 | | 19 | 1.229726 | 33.462556 | | 20 | 1.233370 | 33.561710 | ------------------------------------------------------------- --------------------------------------------------------------- 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 0.915602 0.838327 0.190856 3 -0.000000 -0.000000 -0.508255 0.258323 0.080296 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 -1.335064 0.108061 -0.000000 1.794072 0.722777 8 0.108061 1.335064 -0.000000 1.794072 0.722777 9 0.000000 0.000000 -0.883839 0.781172 0.322254 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 -0.236311 0.055843 0.024673 13 0.078871 0.013004 0.000000 0.006390 0.003593 14 0.013004 -0.078871 -0.000000 0.006390 0.003593 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 -0.232062 0.053853 0.036102 19 -0.000000 0.000000 -0.024300 0.000591 0.000484 20 -0.000000 0.000000 -0.000000 0.000000 0.000000 --------------------------------------------------------------- ------------------------------------------------------------- Excitation n. 1: 9.037858 eV f = 0.0000 = 0.2124 ------------------------------------------------------------- 1A -> 2A = 0.692773 1B -> 2B = 0.692773 ------------------------------------------------------------- Excitation n. 2: 9.292546 eV f = 0.1909 = 0.2002 ------------------------------------------------------------- 1A -> 2A = 0.693141 1A -> 7A = 0.114273 1B -> 2B = -0.693141 1B -> 7B = -0.114273 ------------------------------------------------------------- Excitation n. 3: 12.687396 eV f = 0.0803 = 1.0346 ------------------------------------------------------------- 1A -> 3A = -0.696192 1B -> 3B = 0.696192 ------------------------------------------------------------- Excitation n. 4: 13.030934 eV f = 0.0000 = 1.0010 ------------------------------------------------------------- 1A -> 3A = -0.699165 1B -> 3B = -0.699165 ------------------------------------------------------------- Excitation n. 5: 15.776705 eV f = 0.0000 = 1.0829 ------------------------------------------------------------- 1A -> 5A = 0.130719 1A -> 6A = -0.666922 1A -> 9A = 0.173008 1B -> 5B = -0.246580 1B -> 6B = 0.633301 1B -> 8B = -0.141450 1B -> 9B = 0.129997 ------------------------------------------------------------- Excitation n. 6: 15.776705 eV f = 0.0000 = 1.0829 ------------------------------------------------------------- 1A -> 5A = 0.666922 1A -> 6A = 0.130719 1A -> 8A = -0.173008 1B -> 5B = -0.633301 1B -> 6B = -0.246580 1B -> 8B = 0.129997 1B -> 9B = 0.141450 ------------------------------------------------------------- Excitation n. 7: 16.443963 eV f = 0.7228 = 0.9319 ------------------------------------------------------------- 1A -> 5A = -0.654235 1A -> 6A = 0.147626 1A -> 8A = 0.221355 1B -> 5B = -0.670030 1B -> 9B = 0.209696 ------------------------------------------------------------- Excitation n. 8: 16.443963 eV f = 0.7228 = 0.9319 ------------------------------------------------------------- 1A -> 5A = 0.147626 1A -> 6A = 0.654235 1A -> 9A = -0.221355 1B -> 6B = 0.670030 1B -> 8B = -0.209696 ------------------------------------------------------------- Excitation n. 9: 16.838111 eV f = 0.3223 = 1.0947 ------------------------------------------------------------- 1A -> 2A = 0.128215 1A -> 3A = 0.106527 1A -> 4A = 0.194088 1A -> 7A = -0.645099 1A -> 10A = 0.127122 1B -> 2B = -0.128215 1B -> 3B = -0.106527 1B -> 4B = 0.194088 1B -> 7B = 0.645099 1B -> 10B = 0.127122 ------------------------------------------------------------- Excitation n. 10: 17.555096 eV f = 0.0000 = 0.8878 ------------------------------------------------------------- 1A -> 2A = -0.120990 1A -> 4A = -0.372535 1A -> 7A = 0.577327 1A -> 10A = -0.105017 1B -> 2B = -0.120990 1B -> 4B = 0.372535 1B -> 7B = 0.577327 1B -> 10B = 0.105017 ------------------------------------------------------------- Excitation n. 11: 18.026380 eV f = 0.0000 = 0.8274 ------------------------------------------------------------- 1A -> 4A = 0.592995 1A -> 7A = 0.365232 1A -> 10A = -0.111048 1B -> 4B = -0.592995 1B -> 7B = 0.365232 1B -> 10B = 0.111048 ------------------------------------------------------------- Excitation n. 12: 18.034035 eV f = 0.0247 = 0.8421 ------------------------------------------------------------- 1A -> 4A = -0.673497 1A -> 7A = -0.198126 1B -> 4B = -0.673497 1B -> 7B = 0.198126 ------------------------------------------------------------- Excitation n. 13: 22.949638 eV f = 0.0036 = 1.0671 ------------------------------------------------------------- 1A -> 5A = -0.222443 1A -> 8A = -0.644875 1A -> 9A = -0.184352 1B -> 5B = -0.218063 1B -> 8B = -0.363018 1B -> 9B = -0.563974 ------------------------------------------------------------- Excitation n. 14: 22.949638 eV f = 0.0036 = 1.0671 ------------------------------------------------------------- 1A -> 6A = 0.222443 1A -> 8A = -0.184352 1A -> 9A = 0.644875 1B -> 6B = 0.218063 1B -> 8B = 0.563974 1B -> 9B = -0.363018 ------------------------------------------------------------- Excitation n. 15: 23.072186 eV f = 0.0000 = 0.9178 ------------------------------------------------------------- 1A -> 5A = -0.191912 1A -> 8A = -0.636843 1A -> 9A = -0.238037 1B -> 5B = 0.185433 1B -> 8B = 0.412085 1B -> 9B = 0.540756 ------------------------------------------------------------- Excitation n. 16: 23.072186 eV f = 0.0000 = 0.9178 ------------------------------------------------------------- 1A -> 6A = -0.191912 1A -> 8A = 0.238037 1A -> 9A = -0.636843 1B -> 6B = 0.185433 1B -> 8B = 0.540756 1B -> 9B = -0.412085 ------------------------------------------------------------- Excitation n. 17: 27.152246 eV f = 0.0000 = 1.1440 ------------------------------------------------------------- 1A -> 7A = 0.146348 1A -> 10A = 0.683445 1B -> 7B = 0.146348 1B -> 10B = -0.683445 ------------------------------------------------------------- Excitation n. 18: 27.363158 eV f = 0.0361 = 0.8489 ------------------------------------------------------------- 1A -> 7A = 0.142126 1A -> 10A = 0.684850 1B -> 7B = -0.142126 1B -> 10B = 0.684850 ------------------------------------------------------------- Excitation n. 19: 33.462556 eV f = 0.0005 = 1.0502 ------------------------------------------------------------- 1A -> 11A = -0.682772 1A -> 12A = -0.151938 1B -> 11B = -0.682772 1B -> 12B = 0.151938 ------------------------------------------------------------- Excitation n. 20: 33.561710 eV f = 0.0000 = 0.9614 ------------------------------------------------------------- 1A -> 11A = -0.677739 1A -> 12A = -0.175327 1B -> 11B = 0.677739 1B -> 12B = -0.175327 Thomas-Reiche-Kuhn sum rule = 2.107405 Total CPU time for CIS = 0.007 seconds Total CPU time for QuAcK = 20.288 seconds