210 significant shell pairs computed in 0.000121 seconds 0 Computed Electron repulsion integrals Integrals in parallel in 3.606601 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 1.4172945941 ------------------ Nuclear repulsion energy = 0.7055696142 ------------------ 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 = 1.157 seconds Lowdin orthogonalization ************************************************ * Unrestricted Hartree-Fock calculation * ************************************************ ---------------------------------------------------------- | # | E(UHF) | Ex(UHF) | Conv | ---------------------------------------------------------- | 1 | -1.0693379575 | -0.7768065048 | 1.000000 | | 2 | -1.1287332870 | -0.6784415538 | 0.028560 | | 3 | -1.1318536775 | -0.6603622251 | 0.012627 | | 4 | -1.1326057934 | -0.6566326393 | 0.008263 | | 5 | -1.1329565115 | -0.6557119558 | 0.005972 | | 6 | -1.1331344597 | -0.6554299574 | 0.004295 | | 7 | -1.1332256394 | -0.6553247011 | 0.003082 | | 8 | -1.1332724353 | -0.6552794058 | 0.002210 | | 9 | -1.1332964630 | -0.6552581776 | 0.001585 | | 10 | -1.1333088024 | -0.6552477626 | 0.001136 | | 11 | -1.1333151398 | -0.6552425328 | 0.000814 | | 12 | -1.1333183948 | -0.6552398762 | 0.000583 | | 13 | -1.1333200667 | -0.6552385191 | 0.000418 | | 14 | -1.1333209254 | -0.6552378239 | 0.000300 | | 15 | -1.1333213665 | -0.6552374673 | 0.000215 | | 16 | -1.1333215930 | -0.6552372843 | 0.000154 | | 17 | -1.1333217094 | -0.6552371903 | 0.000110 | | 18 | -1.1333217691 | -0.6552371420 | 0.000079 | | 19 | -1.1333217998 | -0.6552371172 | 0.000057 | | 20 | -1.1333218156 | -0.6552371045 | 0.000041 | | 21 | -1.1333218237 | -0.6552370980 | 0.000029 | | 22 | -1.1333218279 | -0.6552370946 | 0.000021 | | 23 | -1.1333218300 | -0.6552370929 | 0.000015 | | 24 | -1.1333218311 | -0.6552370920 | 0.000011 | | 25 | -1.1333218317 | -0.6552370915 | 0.000008 | | 26 | -1.1333218319 | -0.6552370913 | 0.000006 | | 27 | -1.1333218321 | -0.6552370912 | 0.000004 | | 28 | -1.1333218322 | -0.6552370911 | 0.000003 | | 29 | -1.1333218322 | -0.6552370911 | 0.000002 | | 30 | -1.1333218322 | -0.6552370911 | 0.000001 | | 31 | -1.1333218322 | -0.6552370911 | 0.000001 | | 32 | -1.1333218322 | -0.6552370911 | 0.000001 | | 33 | -1.1333218323 | -0.6552370911 | 0.000001 | | 34 | -1.1333218323 | -0.6552370911 | 0.000000 | | 35 | -1.1333218323 | -0.6552370911 | 0.000000 | | 36 | -1.1333218323 | -0.6552370911 | 0.000000 | | 37 | -1.1333218323 | -0.6552370911 | 0.000000 | | 38 | -1.1333218323 | -0.6552370911 | 0.000000 | | 39 | -1.1333218323 | -0.6552370911 | 0.000000 | ---------------------------------------------------------- ------------------------------------------------- Summary ------------------------------------------------- One-electron energy: -2.4941285375 au One-electron a energy: -1.2470642688 au One-electron b energy: -1.2470642688 au Kinetic energy: 1.1163360893 au Kinetic a energy: 0.5581680446 au Kinetic b energy: 0.5581680446 au Potential energy: -3.6104646268 au Potential a energy: -1.8052323134 au Potential b energy: -1.8052323134 au ------------------------------------------------- Two-electron energy: 0.6552370911 au Two-electron aa energy: -0.0000000000 au Two-electron ab energy: 0.6552370911 au Two-electron bb energy: -0.0000000000 au Hartree energy: 1.3104741821 au Hartree aa energy: 0.3276185455 au Hartree ab energy: 0.6552370911 au Hartree bb energy: 0.3276185455 au Exchange energy: -0.6552370911 au Exchange a energy: -0.3276185455 au Exchange b energy: -0.3276185455 au ------------------------------------------------- Electronic energy: -1.8388914465 au Nuclear repulsion: 0.7055696142 au UHF energy: -1.1333218323 au ------------------------------------------------- UHF HOMO a energy: -16.104438 eV UHF LUMO a energy: 3.884573 eV UHF HOMOa-LUMOa gap: 19.989011 eV ------------------------------------------------- UHF HOMO b energy: -16.104438 eV UHF LUMO b energy: 3.884573 eV UHF HOMOb-LUMOb gap : 19.989011 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 0.83245962 -0.39471255 0.01184840 0.00000000 0.00000000 2 -0.03810898 -0.53654104 0.16193461 0.00000000 0.00000000 3 -0.15050541 0.64166426 -1.53016187 0.00000000 0.00000000 4 -0.14975178 -2.75403144 1.10947917 0.00000000 0.00000000 5 0.00000000 0.00000000 0.00000000 0.45861243 0.12701166 6 0.00000000 0.00000000 0.00000000 -0.12701166 0.45861243 7 0.00520781 0.05767188 0.03639123 0.00000000 0.00000000 8 0.00000000 0.00000000 0.00000000 -1.63673364 -0.45328963 9 0.00000000 0.00000000 0.00000000 0.45328963 -1.63673364 10 0.01212415 -0.43850789 -0.19041070 0.00000000 0.00000000 11 0.00000000 0.00000000 0.00000000 0.80177301 0.22204920 12 0.00000000 0.00000000 0.00000000 -0.22204920 0.80177301 13 0.01726978 -0.19491153 0.07459949 0.00000000 0.00000000 14 0.00095000 -0.00512762 0.01257872 0.00000000 0.00000000 15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 16 0.00000000 0.00000000 0.00000000 -0.00053112 -0.00014709 17 0.00095000 -0.00512762 0.01257872 0.00000000 0.00000000 18 0.00000000 0.00000000 0.00000000 0.00014709 -0.00053112 19 0.00288649 -0.02570428 0.01686932 0.00000000 0.00000000 20 0.00001092 -0.11997047 0.18950399 0.00000000 0.00000000 21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 22 0.00000000 0.00000000 0.00000000 0.00537450 0.00148846 23 0.00001092 -0.11997047 0.18950399 0.00000000 0.00000000 24 0.00000000 0.00000000 0.00000000 -0.00148846 0.00537450 25 0.00185458 -0.28955050 0.20875346 0.00000000 0.00000000 26 0.00000000 0.00000000 0.00000000 0.67217616 0.18615765 27 0.00000000 0.00000000 0.00000000 -0.08325223 0.30060632 28 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8.19111643 27.06331692 -36.71233922 38 0.00000000 -4.88891998 -3.27046406 33.44086595 -43.25696175 39 0.00000000 -0.38549718 0.20918422 17.01077525 -16.41074353 40 -0.02088856 0.00000000 0.00000000 0.00000000 0.00000000 41 0.34691722 0.00000000 0.00000000 0.00000000 0.00000000 42 0.00000000 -17.78985265 9.22251484 0.79821140 -1.09082657 43 -0.10675725 0.00000000 0.00000000 0.00000000 0.00000000 44 1.77302444 0.00000000 0.00000000 0.00000000 0.00000000 45 0.00000000 90.32001297 -28.89667203 -1.06533037 8.91219661 46 -0.03188327 0.00000000 0.00000000 0.00000000 0.00000000 47 0.52951739 0.00000000 0.00000000 0.00000000 0.00000000 48 0.00000000 5.77782802 0.79918247 -0.36203356 3.67069881 49 0.00000000 -0.04159132 0.27002348 -3.71290840 3.79835922 50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 51 0.10332012 0.00000000 0.00000000 0.00000000 0.00000000 52 0.00000000 -0.04159132 0.27002348 -3.71290840 3.79835922 53 -1.71594058 0.00000000 0.00000000 0.00000000 0.00000000 54 0.00000000 -2.77649826 -2.64504784 -3.30925244 3.35979166 55 0.00000000 -4.67839248 1.97934972 -3.11766036 3.44864281 56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 57 0.09196351 0.00000000 0.00000000 0.00000000 0.00000000 58 0.00000000 -4.67839248 1.97934972 -3.11766036 3.44864281 59 -1.52732997 0.00000000 0.00000000 0.00000000 0.00000000 60 0.00000000 -20.84479048 4.79422212 -2.02189623 0.13383955 61 0.01269661 0.00000000 0.00000000 0.00000000 0.00000000 62 -0.09430180 0.00000000 0.00000000 0.00000000 0.00000000 63 0.00000000 -12.62604850 4.79777237 0.41573506 -0.60025328 64 0.00567809 0.00000000 0.00000000 0.00000000 0.00000000 65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 66 -0.10216378 0.00000000 0.00000000 0.00000000 0.00000000 67 -0.21086524 0.00000000 0.00000000 0.00000000 0.00000000 68 0.00000000 -12.62604850 4.79777237 0.41573506 -0.60025328 69 1.69673610 0.00000000 0.00000000 0.00000000 0.00000000 70 0.00000000 -24.63833286 11.85224930 -0.51727684 -1.01248441 --------------------------------------- UHF spin-up orbital energies --------------------------------------- 1 1 -0.59182718 2 0.14275543 3 0.21057052 4 0.45929051 5 0.45929051 6 0.48594783 7 0.74706471 8 0.76372024 9 0.76372024 10 1.05240065 11 1.06931258 12 1.34302195 13 1.70155747 14 1.70155747 15 1.94040026 16 1.94040026 17 2.05274326 18 2.19104564 19 2.19104564 20 2.51577832 21 2.51577832 22 2.55104522 23 2.55104522 24 2.61723945 25 2.92670589 26 3.27180529 27 3.27180529 28 3.28751880 29 3.44461838 30 4.25787732 31 4.25787732 32 4.49939103 33 4.90198479 34 4.90198479 35 5.06474196 36 5.70501285 37 5.70501285 38 6.21323742 39 6.21323742 40 6.73500792 41 6.73500792 42 7.31477800 43 7.31477800 44 7.53554392 45 7.62874559 46 7.62874559 47 7.69674899 48 7.73078805 49 7.73078805 50 7.99991846 51 7.99991846 52 8.26806093 53 8.26806093 54 8.79489334 55 9.15614601 56 9.15614601 57 9.48835541 58 9.56295484 59 9.82733040 60 9.82733040 61 9.87666162 62 9.87666162 63 10.08345942 64 12.44747006 65 12.67934160 66 12.67934160 67 12.87667184 68 16.13093252 69 25.55922573 70 25.91061263 --------------------------------------- UHF spin-down orbital energies --------------------------------------- 1 1 -0.59182718 2 0.14275543 3 0.21057052 4 0.45929051 5 0.45929051 6 0.48594783 7 0.74706471 8 0.76372024 9 0.76372024 10 1.05240065 11 1.06931258 12 1.34302195 13 1.70155747 14 1.70155747 15 1.94040026 16 1.94040026 17 2.05274326 18 2.19104564 19 2.19104564 20 2.51577832 21 2.51577832 22 2.55104522 23 2.55104522 24 2.61723945 25 2.92670589 26 3.27180529 27 3.27180529 28 3.28751880 29 3.44461838 30 4.25787732 31 4.25787732 32 4.49939103 33 4.90198479 34 4.90198479 35 5.06474196 36 5.70501285 37 5.70501285 38 6.21323742 39 6.21323742 40 6.73500792 41 6.73500792 42 7.31477800 43 7.31477800 44 7.53554392 45 7.62874559 46 7.62874559 47 7.69674899 48 7.73078805 49 7.73078805 50 7.99991846 51 7.99991846 52 8.26806093 53 8.26806093 54 8.79489334 55 9.15614601 56 9.15614601 57 9.48835541 58 9.56295484 59 9.82733040 60 9.82733040 61 9.87666162 62 9.87666162 63 10.08345942 64 12.44747006 65 12.67934160 66 12.67934160 67 12.87667184 68 16.13093252 69 25.55922573 70 25.91061263 Total CPU time for UHF = 3.200 seconds AO to MO transformation... Please be patient Total CPU time for AO to MO transformation = 15.173 seconds ************************************************ | Configuration Interaction Singles | ************************************************ ------------------------------------------------------------- UCIS calculation: spin-conserved manifold ------------------------------------------------------------- | State | Excitation energy (au) | Excitation energy (eV) | ------------------------------------------------------------- | 1 | 0.362949 | 9.876345 | | 2 | 0.485275 | 13.204998 | | 3 | 0.487337 | 13.261115 | | 4 | 0.572910 | 15.589669 | | 5 | 0.603046 | 16.409731 | | 6 | 0.603046 | 16.409731 | | 7 | 0.686965 | 18.693268 | | 8 | 0.727144 | 19.786589 | | 9 | 0.727144 | 19.786589 | | 10 | 0.809735 | 22.034019 | | 11 | 0.957375 | 26.051506 | | 12 | 0.978014 | 26.613129 | | 13 | 0.978014 | 26.613129 | | 14 | 1.008574 | 27.444692 | | 15 | 1.013276 | 27.572633 | | 16 | 1.013276 | 27.572633 | | 17 | 1.197916 | 32.596957 | | 18 | 1.309368 | 35.629709 | | 19 | 1.318238 | 35.871074 | | 20 | 1.337183 | 36.386596 | ------------------------------------------------------------- --------------------------------------------------------------- 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 0.000017 0.000000 0.000000 3 -0.000000 -0.000000 1.235245 1.525829 0.495729 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 -1.192237 0.118629 -0.000000 1.435502 0.695878 9 0.118629 1.192237 0.000000 1.435502 0.695878 10 -0.000000 -0.000000 -0.714975 0.511190 0.275952 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 -0.014752 0.000218 0.000194 --------------------------------------------------------------- ------------------------------------------------------------- Excitation n. 1: 9.876345 eV f = 0.0000 = 2.0000 ------------------------------------------------------------- 1A -> 2A = 0.632016 1A -> 6A = 0.309239 1B -> 2B = 0.632016 1B -> 6B = 0.309239 ------------------------------------------------------------- Excitation n. 2: 13.204998 eV f = 0.0000 = 2.0000 ------------------------------------------------------------- 1A -> 3A = 0.696465 1A -> 10A = -0.100342 1B -> 3B = 0.696465 1B -> 10B = 0.100342 ------------------------------------------------------------- Excitation n. 3: 13.261115 eV f = 0.4957 = 0.0000 ------------------------------------------------------------- 1A -> 2A = 0.703611 1B -> 2B = -0.703611 ------------------------------------------------------------- Excitation n. 4: 15.589669 eV f = 0.0000 = 0.0000 ------------------------------------------------------------- 1A -> 3A = -0.706764 1B -> 3B = 0.706764 ------------------------------------------------------------- Excitation n. 5: 16.409731 eV f = 0.0000 = 2.0000 ------------------------------------------------------------- 1A -> 4A = 0.701782 1B -> 4B = -0.667986 1B -> 5B = 0.220529 ------------------------------------------------------------- Excitation n. 6: 16.409731 eV f = 0.0000 = 2.0000 ------------------------------------------------------------- 1A -> 5A = 0.701782 1B -> 4B = -0.220529 1B -> 5B = -0.667986 ------------------------------------------------------------- Excitation n. 7: 18.693268 eV f = 0.0000 = 2.0000 ------------------------------------------------------------- 1A -> 2A = -0.316943 1A -> 6A = 0.620816 1A -> 12A = 0.111204 1B -> 2B = -0.316943 1B -> 6B = 0.620816 1B -> 12B = -0.111204 ------------------------------------------------------------- Excitation n. 8: 19.786589 eV f = 0.6959 = 0.0000 ------------------------------------------------------------- 1A -> 4A = -0.696661 1A -> 5A = -0.120305 1B -> 4B = -0.690440 1B -> 5B = 0.151996 ------------------------------------------------------------- Excitation n. 9: 19.786589 eV f = 0.6959 = 0.0000 ------------------------------------------------------------- 1A -> 4A = -0.120305 1A -> 5A = 0.696661 1B -> 4B = 0.151996 1B -> 5B = 0.690440 ------------------------------------------------------------- Excitation n. 10: 22.034019 eV f = 0.2760 = 0.0000 ------------------------------------------------------------- 1A -> 6A = -0.703178 1B -> 6B = 0.703178 ------------------------------------------------------------- Excitation n. 11: 26.051506 eV f = 0.0000 = 2.0000 ------------------------------------------------------------- 1A -> 7A = -0.701394 1B -> 7B = 0.701394 ------------------------------------------------------------- Excitation n. 12: 26.613129 eV f = 0.0000 = 2.0000 ------------------------------------------------------------- 1A -> 8A = 0.702595 1B -> 8B = -0.705617 ------------------------------------------------------------- Excitation n. 13: 26.613129 eV f = 0.0000 = 2.0000 ------------------------------------------------------------- 1A -> 9A = 0.702595 1B -> 9B = 0.705617 ------------------------------------------------------------- Excitation n. 14: 27.444692 eV f = 0.0000 = 0.0000 ------------------------------------------------------------- 1A -> 7A = 0.703492 1B -> 7B = 0.703492 ------------------------------------------------------------- Excitation n. 15: 27.572633 eV f = 0.0000 = 0.0000 ------------------------------------------------------------- 1A -> 8A = -0.706462 1B -> 8B = -0.705218 ------------------------------------------------------------- Excitation n. 16: 27.572633 eV f = 0.0000 = 0.0000 ------------------------------------------------------------- 1A -> 9A = 0.706462 1B -> 9B = -0.705218 ------------------------------------------------------------- Excitation n. 17: 32.596957 eV f = 0.0000 = 2.0000 ------------------------------------------------------------- 1A -> 3A = -0.101465 1A -> 10A = -0.697638 1B -> 3B = -0.101465 1B -> 10B = 0.697638 ------------------------------------------------------------- Excitation n. 18: 35.629709 eV f = 0.0000 = 0.0000 ------------------------------------------------------------- 1A -> 10A = 0.703553 1B -> 10B = 0.703553 ------------------------------------------------------------- Excitation n. 19: 35.871074 eV f = 0.0000 = 2.0000 ------------------------------------------------------------- 1A -> 11A = 0.699766 1B -> 11B = -0.699766 ------------------------------------------------------------- Excitation n. 20: 36.386596 eV f = 0.0002 = 0.0000 ------------------------------------------------------------- 1A -> 11A = 0.706472 1B -> 11B = 0.706472 Thomas-Reiche-Kuhn sum rule = 2.163630 Total CPU time for CIS = 0.006 seconds Total CPU time for QuAcK = 19.539 seconds