210 significant shell pairs computed in 0.000139 seconds 0 Computed Electron repulsion integrals Integrals in parallel in 3.460435 seconds ****************************************************************************************** * QuAcK QuAcK QuAcK * * __ __ __ __ __ __ __ __ __ * * <(o )___ <(o )___ <(o )___ <(o )___ <(o )___ <(o )___ <(o )___ <(o )___ <(o )___ * * ( ._> / ( ._> / ( ._> / ( ._> / ( ._> / ( ._> / ( ._> / ( ._> / ( ._> / * *|--------------------------------------------------------------------------------------|* ****************************************************************************************** ---------------------- Number of atoms 2 ---------------------- ---------------------- Number of spin-up electron 2 Number of spin-down electron 0 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 0.9448630627 ------------------ Nuclear repulsion energy = 1.0583544214 ------------------ 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 = 1.169 seconds Lowdin orthogonalization ************************************************ * Unrestricted Hartree-Fock calculation * ************************************************ ---------------------------------------------------------- | # | E(UHF) | Ex(UHF) | Conv | ---------------------------------------------------------- | 1 | -0.5256886693 | -0.7572839291 | 1.000000 | | 2 | -0.5665795965 | -0.6759340552 | 0.016765 | | 3 | -0.5718255413 | -0.6532039502 | 0.008128 | | 4 | -0.5729094075 | -0.6457426316 | 0.005383 | | 5 | -0.5731901951 | -0.6428682612 | 0.003182 | | 6 | -0.5732785498 | -0.6416236459 | 0.001955 | | 7 | -0.5733150269 | -0.6410450073 | 0.001335 | | 8 | -0.5733348604 | -0.6407649550 | 0.001028 | | 9 | -0.5733476919 | -0.6406261399 | 0.000822 | | 10 | -0.5733566607 | -0.6405561503 | 0.000688 | | 11 | -0.5733631115 | -0.6405203022 | 0.000582 | | 12 | -0.5733677969 | -0.6405016130 | 0.000495 | | 13 | -0.5733712110 | -0.6404916561 | 0.000421 | | 14 | -0.5733737014 | -0.6404862082 | 0.000359 | | 15 | -0.5733755185 | -0.6404831312 | 0.000307 | | 16 | -0.5733768445 | -0.6404813304 | 0.000262 | | 17 | -0.5733778121 | -0.6404802361 | 0.000224 | | 18 | -0.5733785182 | -0.6404795464 | 0.000191 | | 19 | -0.5733790334 | -0.6404790969 | 0.000164 | | 20 | -0.5733794094 | -0.6404787956 | 0.000140 | | 21 | -0.5733796838 | -0.6404785889 | 0.000119 | | 22 | -0.5733798840 | -0.6404784445 | 0.000102 | | 23 | -0.5733800302 | -0.6404783424 | 0.000087 | | 24 | -0.5733801368 | -0.6404782695 | 0.000074 | | 25 | -0.5733802146 | -0.6404782171 | 0.000064 | | 26 | -0.5733802714 | -0.6404781793 | 0.000054 | | 27 | -0.5733803128 | -0.6404781518 | 0.000046 | | 28 | -0.5733803430 | -0.6404781319 | 0.000040 | | 29 | -0.5733803651 | -0.6404781174 | 0.000034 | | 30 | -0.5733803812 | -0.6404781069 | 0.000029 | | 31 | -0.5733803929 | -0.6404780992 | 0.000025 | | 32 | -0.5733804015 | -0.6404780936 | 0.000021 | | 33 | -0.5733804078 | -0.6404780895 | 0.000018 | | 34 | -0.5733804123 | -0.6404780865 | 0.000015 | | 35 | -0.5733804157 | -0.6404780843 | 0.000013 | | 36 | -0.5733804181 | -0.6404780828 | 0.000011 | | 37 | -0.5733804199 | -0.6404780816 | 0.000010 | | 38 | -0.5733804212 | -0.6404780808 | 0.000008 | | 39 | -0.5733804221 | -0.6404780801 | 0.000007 | | 40 | -0.5733804228 | -0.6404780797 | 0.000006 | | 41 | -0.5733804233 | -0.6404780794 | 0.000005 | | 42 | -0.5733804237 | -0.6404780791 | 0.000004 | | 43 | -0.5733804239 | -0.6404780790 | 0.000004 | | 44 | -0.5733804241 | -0.6404780788 | 0.000003 | | 45 | -0.5733804243 | -0.6404780787 | 0.000003 | | 46 | -0.5733804244 | -0.6404780787 | 0.000002 | | 47 | -0.5733804244 | -0.6404780786 | 0.000002 | | 48 | -0.5733804245 | -0.6404780786 | 0.000002 | | 49 | -0.5733804245 | -0.6404780786 | 0.000001 | | 50 | -0.5733804246 | -0.6404780785 | 0.000001 | | 51 | -0.5733804246 | -0.6404780785 | 0.000001 | | 52 | -0.5733804246 | -0.6404780785 | 0.000001 | | 53 | -0.5733804246 | -0.6404780785 | 0.000001 | | 54 | -0.5733804246 | -0.6404780785 | 0.000001 | | 55 | -0.5733804246 | -0.6404780785 | 0.000001 | | 56 | -0.5733804246 | -0.6404780785 | 0.000000 | | 57 | -0.5733804246 | -0.6404780785 | 0.000000 | | 58 | -0.5733804246 | -0.6404780785 | 0.000000 | | 59 | -0.5733804246 | -0.6404780785 | 0.000000 | | 60 | -0.5733804246 | -0.6404780785 | 0.000000 | | 61 | -0.5733804246 | -0.6404780785 | 0.000000 | | 62 | -0.5733804246 | -0.6404780785 | 0.000000 | | 63 | -0.5733804246 | -0.6404780785 | 0.000000 | | 64 | -0.5733804246 | -0.6404780785 | 0.000000 | | 65 | -0.5733804246 | -0.6404780785 | 0.000000 | | 66 | -0.5733804246 | -0.6404780785 | 0.000000 | ---------------------------------------------------------- ------------------------------------------------- Summary ------------------------------------------------- One-electron energy: -1.9880467290 au One-electron a energy: -1.9880467290 au One-electron b energy: 0.0000000000 au Kinetic energy: 1.2980944184 au Kinetic a energy: 1.2980944184 au Kinetic b energy: 0.0000000000 au Potential energy: -3.2861411473 au Potential a energy: -3.2861411473 au Potential b energy: 0.0000000000 au ------------------------------------------------- Two-electron energy: 0.3563118829 au Two-electron aa energy: 0.3563118829 au Two-electron ab energy: 0.0000000000 au Two-electron bb energy: 0.0000000000 au Hartree energy: 0.9967899614 au Hartree aa energy: 0.9967899614 au Hartree ab energy: 0.0000000000 au Hartree bb energy: 0.0000000000 au Exchange energy: -0.6404780785 au Exchange a energy: -0.6404780785 au Exchange b energy: 0.0000000000 au ------------------------------------------------- Electronic energy: -1.6317348460 au Nuclear repulsion: 1.0583544214 au UHF energy: -0.5733804246 au ------------------------------------------------- UHF HOMO a energy: -4.245393 eV UHF LUMO a energy: 2.957410 eV UHF HOMOa-LUMOa gap: 7.202802 eV ------------------------------------------------- UHF HOMO b energy: 0.000000 eV UHF LUMO b energy: -6.666607 eV UHF HOMOb-LUMOb gap : 0.000000 eV ------------------------------------------------- S (exact) : 3.000000 S : 3.000000 (exact) : 2.000000 : 2.000000 ------------------------------------------------- Dipole moment (Debye) X Y Z Tot. 0.000000 -0.000000 -0.000031 0.000031 ------------------------------------------------- ----------------------------------------- UHF spin-up orbital coefficients ----------------------------------------- 1 2 3 4 5 1 -1.20486731 -0.35973698 0.10564986 0.00000000 0.00000000 2 0.03227525 0.03024335 0.01450491 0.00000000 0.00000000 3 0.41860859 1.08278376 1.01709586 0.00000000 0.00000000 4 0.33516700 -2.84572652 -0.99896922 0.00000000 0.00000000 5 0.00000000 0.00000000 0.00000000 -0.02431176 0.37170513 6 0.00000000 0.00000000 0.00000000 0.37170513 0.02431176 7 -0.01803103 0.03385330 -0.02255684 0.00000000 0.00000000 8 0.00000000 0.00000000 0.00000000 0.08561850 -1.30903047 9 0.00000000 0.00000000 0.00000000 -1.30903047 -0.08561850 10 0.00280303 -0.00299473 0.06685375 0.00000000 0.00000000 11 0.00000000 0.00000000 0.00000000 -0.04847045 0.74106985 12 0.00000000 0.00000000 0.00000000 0.74106985 0.04847045 13 0.01483682 0.29549263 -0.03391775 0.00000000 0.00000000 14 0.00034817 -0.00614898 -0.01641998 0.00000000 0.00000000 15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 16 0.00000000 0.00000000 0.00000000 0.00004234 -0.00064741 17 0.00034817 -0.00614898 -0.01641998 0.00000000 0.00000000 18 0.00000000 0.00000000 0.00000000 -0.00064741 -0.00004234 19 -0.00691751 0.00443931 -0.03873619 0.00000000 0.00000000 20 -0.00795433 -0.04945417 -0.14001852 0.00000000 0.00000000 21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 22 0.00000000 0.00000000 0.00000000 -0.00111273 0.01701263 23 -0.00795433 -0.04945417 -0.14001852 0.00000000 0.00000000 24 0.00000000 0.00000000 0.00000000 0.01701263 0.00111273 25 0.00066189 -0.02375955 -0.22228707 0.00000000 0.00000000 26 0.00000000 0.00000000 0.00000000 -0.03538927 0.54107039 27 0.00000000 0.00000000 0.00000000 0.24197404 0.01582656 28 -0.00308239 0.00750689 -0.01678050 0.00000000 0.00000000 29 0.00000000 0.00000000 0.00000000 -0.01582656 0.24197404 30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 31 0.00000000 0.00000000 0.00000000 -0.01620341 0.24773560 32 0.00000000 0.00000000 0.00000000 0.54107039 0.03538927 33 -0.00308239 0.00750689 -0.01678050 0.00000000 0.00000000 34 0.00000000 0.00000000 0.00000000 0.24773560 0.01620341 35 -0.00992856 0.02624881 -0.07386450 0.00000000 0.00000000 36 -1.20486661 0.35973569 0.10565205 0.00000000 0.00000000 37 0.03227547 -0.03024364 0.01450357 0.00000000 0.00000000 38 0.41860830 -1.08278887 1.01707225 0.00000000 0.00000000 39 0.33516643 2.84573326 -0.99894008 0.00000000 0.00000000 40 0.00000000 0.00000000 0.00000000 -0.02431175 0.37170497 41 0.00000000 0.00000000 0.00000000 0.37170497 0.02431175 42 0.01803107 0.03385319 0.02255716 0.00000000 0.00000000 43 0.00000000 0.00000000 0.00000000 0.08561848 -1.30903016 44 0.00000000 0.00000000 0.00000000 -1.30903016 -0.08561848 45 -0.00280301 -0.00299432 -0.06685325 0.00000000 0.00000000 46 0.00000000 0.00000000 0.00000000 -0.04847034 0.74106820 47 0.00000000 0.00000000 0.00000000 0.74106820 0.04847034 48 -0.01483665 0.29549221 0.03392229 0.00000000 0.00000000 49 0.00034818 0.00614906 -0.01641986 0.00000000 0.00000000 50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 51 0.00000000 0.00000000 0.00000000 -0.00004235 0.00064743 52 0.00034818 0.00614906 -0.01641986 0.00000000 0.00000000 53 0.00000000 0.00000000 0.00000000 0.00064743 0.00004235 54 -0.00691752 -0.00443913 -0.03873625 0.00000000 0.00000000 55 -0.00795427 0.04945482 -0.14001769 0.00000000 0.00000000 56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 57 0.00000000 0.00000000 0.00000000 0.00111272 -0.01701242 58 -0.00795427 0.04945482 -0.14001769 0.00000000 0.00000000 59 0.00000000 0.00000000 0.00000000 -0.01701242 -0.00111272 60 0.00066192 0.02376069 -0.22228671 0.00000000 0.00000000 61 0.00000000 0.00000000 0.00000000 -0.03538926 0.54107019 62 0.00000000 0.00000000 0.00000000 0.24197394 0.01582656 63 0.00308240 0.00750680 0.01678051 0.00000000 0.00000000 64 0.00000000 0.00000000 0.00000000 -0.01582656 0.24197394 65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 66 0.00000000 0.00000000 0.00000000 -0.01620340 0.24773548 67 0.00000000 0.00000000 0.00000000 0.54107019 0.03538926 68 0.00308240 0.00750680 0.01678051 0.00000000 0.00000000 69 0.00000000 0.00000000 0.00000000 0.24773548 0.01620340 70 0.00992858 0.02624842 0.07386470 0.00000000 0.00000000 6 7 8 9 10 1 -0.08900234 0.42983507 0.00000000 0.00000000 -1.64189839 2 -1.20285749 -0.57201447 0.00000000 0.00000000 -0.57091731 3 -12.56163350 -1.77090833 0.00000000 0.00000000 3.68292386 4 5.50312905 0.58491662 0.00000000 0.00000000 -0.25462875 5 0.00000000 0.00000000 -0.34546882 0.00726347 0.00000000 6 0.00000000 0.00000000 -0.00726347 -0.34546882 0.00000000 7 -0.06365464 0.23924967 0.00000000 0.00000000 -0.01183312 8 0.00000000 0.00000000 0.20149297 -0.00423638 0.00000000 9 0.00000000 0.00000000 0.00423638 0.20149297 0.00000000 10 -0.55487932 -0.58670570 0.00000000 0.00000000 -0.10411296 11 0.00000000 0.00000000 -3.14498106 0.06612315 0.00000000 12 0.00000000 0.00000000 -0.06612315 -3.14498106 0.00000000 13 -2.18995610 2.27821767 0.00000000 0.00000000 1.00906980 14 0.05126163 0.02579673 0.00000000 0.00000000 -0.04314607 15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 16 0.00000000 0.00000000 -0.06642231 0.00139653 0.00000000 17 0.05126163 0.02579673 0.00000000 0.00000000 -0.04314607 18 0.00000000 0.00000000 -0.00139653 -0.06642231 0.00000000 19 -0.02599739 0.06357223 0.00000000 0.00000000 -0.14063527 20 0.33311406 0.04962032 0.00000000 0.00000000 -0.64781559 21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 22 0.00000000 0.00000000 -0.69825753 0.01468085 0.00000000 23 0.33311406 0.04962032 0.00000000 0.00000000 -0.64781559 24 0.00000000 0.00000000 -0.01468085 -0.69825753 0.00000000 25 0.05610849 0.78242090 0.00000000 0.00000000 -0.63272299 26 0.00000000 0.00000000 -0.41393439 0.00870296 0.00000000 27 0.00000000 0.00000000 -0.00389208 -0.18511709 0.00000000 28 0.03068624 0.14302659 0.00000000 0.00000000 0.00252980 29 0.00000000 0.00000000 -0.18511709 0.00389208 0.00000000 30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 31 0.00000000 0.00000000 -0.29167358 0.00613243 0.00000000 32 0.00000000 0.00000000 -0.00870296 -0.41393439 0.00000000 33 0.03068624 0.14302659 0.00000000 0.00000000 0.00252980 34 0.00000000 0.00000000 -0.00613243 -0.29167358 0.00000000 35 -0.00805076 0.45573267 0.00000000 0.00000000 -0.09667125 36 0.08900354 0.42983423 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-0.00805079 -0.45573254 0.00000000 0.00000000 0.09667123 11 12 13 14 15 1 0.45639433 -1.59409006 0.00000000 0.00000000 0.00000000 2 -15.49034458 -8.94361018 0.00000000 0.00000000 0.00000000 3 -73.94382338 -22.36250476 0.00000000 0.00000000 0.00000000 4 3.16567375 -1.84522958 0.00000000 0.00000000 0.00000000 5 0.00000000 0.00000000 0.43753088 -1.12460578 0.00000000 6 0.00000000 0.00000000 1.12460578 0.43753088 0.00000000 7 -0.11448187 0.15852773 0.00000000 0.00000000 0.00000000 8 0.00000000 0.00000000 -1.70426975 4.38056303 0.00000000 9 0.00000000 0.00000000 -4.38056303 -1.70426975 0.00000000 10 -5.53366002 -2.24549619 0.00000000 0.00000000 0.00000000 11 0.00000000 0.00000000 0.33211531 -0.85365127 0.00000000 12 0.00000000 0.00000000 0.85365127 0.33211531 0.00000000 13 -20.17416588 -8.67115152 0.00000000 0.00000000 0.00000000 14 0.09899377 -0.08711262 0.00000000 0.00000000 -0.07109116 15 0.00000000 0.00000000 0.00000000 0.00000000 0.00014826 16 0.00000000 0.00000000 -0.00240144 0.00617254 0.00000000 17 0.09899377 -0.08711262 0.00000000 0.00000000 0.07109116 18 0.00000000 0.00000000 -0.00617254 -0.00240144 0.00000000 19 -0.15700963 -0.00104600 0.00000000 0.00000000 0.00000000 20 -0.42165897 -1.58349962 0.00000000 0.00000000 0.50184512 21 0.00000000 0.00000000 0.00000000 0.00000000 -0.00104661 22 0.00000000 0.00000000 0.00795970 -0.02045919 0.00000000 23 -0.42165897 -1.58349962 0.00000000 0.00000000 -0.50184512 24 0.00000000 0.00000000 0.02045919 0.00795970 0.00000000 25 -2.86882188 -2.53980154 0.00000000 0.00000000 0.00000000 26 0.00000000 0.00000000 0.66262598 -1.70317809 0.00000000 27 0.00000000 0.00000000 0.76168440 0.29633535 0.00000000 28 0.07002697 -0.07131534 0.00000000 0.00000000 -0.01036339 29 0.00000000 0.00000000 0.29633535 -0.76168440 0.00000000 30 0.00000000 0.00000000 0.00000000 0.00000000 0.00002161 31 0.00000000 0.00000000 0.30504326 -0.78406674 0.00000000 32 0.00000000 0.00000000 1.70317809 0.66262598 0.00000000 33 0.07002697 -0.07131534 0.00000000 0.00000000 0.01036339 34 0.00000000 0.00000000 0.78406674 0.30504326 0.00000000 35 -0.01498591 -0.03037184 0.00000000 0.00000000 0.00000000 36 -0.45639682 1.59409125 0.00000000 0.00000000 0.00000000 37 15.49034153 8.94360953 0.00000000 0.00000000 0.00000000 38 73.94382792 22.36250311 0.00000000 0.00000000 0.00000000 39 -3.16567360 1.84522967 0.00000000 0.00000000 0.00000000 40 0.00000000 0.00000000 0.43753071 -1.12460534 0.00000000 41 0.00000000 0.00000000 1.12460534 0.43753071 0.00000000 42 -0.11448147 0.15852842 0.00000000 0.00000000 0.00000000 43 0.00000000 0.00000000 -1.70426972 4.38056295 0.00000000 44 0.00000000 0.00000000 -4.38056295 -1.70426972 0.00000000 45 -5.53366193 -2.24549927 0.00000000 0.00000000 0.00000000 46 0.00000000 0.00000000 0.33211455 -0.85364934 0.00000000 47 0.00000000 0.00000000 0.85364934 0.33211455 0.00000000 48 -20.17416998 -8.67115178 0.00000000 0.00000000 0.00000000 49 -0.09899376 0.08711265 0.00000000 0.00000000 -0.07109116 50 0.00000000 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0.00000000 0.00000000 0.00000000 67 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 68 -2.57050694 -1.20660992 0.00045154 -1.74004321 -0.34185301 69 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 70 -6.96309128 0.00000000 0.00000000 -3.10243808 0.62113410 66 67 68 69 70 1 0.00000000 0.00000000 -6.78259471 59.04141549 70.88563141 2 0.00000000 0.00000000 -125.89029690 -24.35816639 -26.28034582 3 0.00000000 0.00000000 -10.03750158 -32.06873856 -35.62866427 4 0.00000000 0.00000000 0.06841713 -17.16360305 -19.92377992 5 -1.28518605 3.15306590 0.00000000 0.00000000 0.00000000 6 -3.15306590 -1.28518605 0.00000000 0.00000000 0.00000000 7 0.00000000 0.00000000 22.01706153 -0.67317806 2.62399945 8 -1.31574908 3.22804900 0.00000000 0.00000000 0.00000000 9 -3.22804900 -1.31574908 -0.00000000 0.00000000 0.00000000 10 0.00000000 0.00000000 -124.50397181 1.04965496 0.73853095 11 -0.45017901 1.10446583 0.00000000 0.00000000 0.00000000 12 -1.10446583 -0.45017901 0.00000000 0.00000000 0.00000000 13 0.00000000 0.00000000 -7.99682234 -1.04853788 1.22213572 14 0.00000000 0.00000000 1.17015514 3.31135808 3.03155171 15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 16 -1.33950288 3.28632641 0.00000000 0.00000000 0.00000000 17 0.00000000 0.00000000 1.17015514 3.31135808 3.03155171 18 -3.28632641 -1.33950288 0.00000000 0.00000000 0.00000000 19 0.00000000 0.00000000 -1.59878263 1.79064588 4.88063946 20 0.00000000 0.00000000 -10.40961828 2.41575724 2.57754321 21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 22 -0.82097385 2.01417114 0.00000000 0.00000000 0.00000000 23 0.00000000 0.00000000 -10.40961828 2.41575724 2.57754321 24 -2.01417114 -0.82097385 0.00000000 0.00000000 0.00000000 25 0.00000000 0.00000000 -25.07718287 0.87143156 2.96534242 26 -0.22720408 0.55742081 0.00000000 0.00000000 0.00000000 27 -0.24928616 -0.10160876 0.00000000 0.00000000 0.00000000 28 0.00000000 0.00000000 15.96327034 -0.34181709 -0.27231865 29 -0.10160876 0.24928616 0.00000000 0.00000000 0.00000000 30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 31 -0.80513750 1.97531835 0.00000000 0.00000000 0.00000000 32 -0.55742081 -0.22720408 0.00000000 0.00000000 0.00000000 33 0.00000000 0.00000000 15.96327034 -0.34181709 -0.27231865 34 -1.97531835 -0.80513750 0.00000000 0.00000000 0.00000000 35 0.00000000 0.00000000 33.37174078 -2.21894515 0.46017114 36 0.00000000 0.00000000 6.78259483 59.04141743 -70.88562987 37 0.00000000 0.00000000 125.89029675 -24.35816855 26.28034526 38 0.00000000 0.00000000 10.03750159 -32.06874046 35.62866345 39 0.00000000 0.00000000 -0.06841718 -17.16360355 19.92377946 40 1.28518603 -3.15306585 0.00000000 0.00000000 0.00000000 41 3.15306585 1.28518603 0.00000000 0.00000000 0.00000000 42 0.00000000 0.00000000 22.01706166 0.67317793 2.62399949 43 1.31574904 -3.22804891 -0.00000000 0.00000000 0.00000000 44 3.22804891 1.31574904 0.00000000 0.00000000 0.00000000 45 0.00000000 0.00000000 -124.50397239 -1.04965413 0.73853085 46 0.45017901 -1.10446583 0.00000000 0.00000000 0.00000000 47 1.10446583 0.45017901 0.00000000 0.00000000 0.00000000 48 0.00000000 0.00000000 -7.99682235 1.04853812 1.22213576 49 0.00000000 0.00000000 -1.17015513 3.31135820 -3.03155164 50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 51 -1.33950289 3.28632643 0.00000000 0.00000000 0.00000000 52 0.00000000 0.00000000 -1.17015513 3.31135820 -3.03155164 53 -3.28632643 -1.33950289 0.00000000 0.00000000 0.00000000 54 0.00000000 0.00000000 1.59878260 1.79064600 -4.88063945 55 0.00000000 0.00000000 10.40961825 2.41575730 -2.57754316 56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 57 -0.82097386 2.01417116 0.00000000 0.00000000 0.00000000 58 0.00000000 0.00000000 10.40961825 2.41575730 -2.57754316 59 -2.01417116 -0.82097386 0.00000000 0.00000000 0.00000000 60 0.00000000 0.00000000 25.07718296 0.87143144 -2.96534243 61 0.22720409 -0.55742083 0.00000000 0.00000000 0.00000000 62 0.24928617 0.10160876 0.00000000 0.00000000 0.00000000 63 0.00000000 0.00000000 15.96327045 0.34181702 -0.27231862 64 0.10160876 -0.24928617 0.00000000 0.00000000 0.00000000 65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 66 0.80513754 -1.97531844 0.00000000 0.00000000 0.00000000 67 0.55742083 0.22720409 0.00000000 0.00000000 0.00000000 68 0.00000000 0.00000000 15.96327045 0.34181702 -0.27231862 69 1.97531844 0.80513754 0.00000000 0.00000000 0.00000000 70 0.00000000 0.00000000 33.37174102 2.21894503 0.46017125 --------------------------------------- UHF spin-up orbital energies --------------------------------------- 1 1 -1.11940766 2 -0.15601530 3 0.10868281 4 0.34277492 5 0.34277492 6 0.39291679 7 0.66436016 8 0.68914817 9 0.68914817 10 0.84789441 11 0.99981035 12 1.34935007 13 1.49879158 14 1.49879158 15 1.79306641 16 1.79306641 17 1.99897173 18 2.07225851 19 2.07225851 20 2.39977174 21 2.39977174 22 2.45778956 23 2.45778956 24 2.60028479 25 2.65924383 26 3.07917524 27 3.61567860 28 3.68688288 29 3.68688288 30 3.92051382 31 3.92051382 32 4.90214589 33 5.44059224 34 5.48710684 35 5.48710684 36 5.57045760 37 5.57045760 38 6.59434096 39 6.59434096 40 6.65154913 41 6.65154913 42 6.72638055 43 6.86755590 44 6.86755590 45 6.96280109 46 6.96280109 47 7.01312467 48 7.24779487 49 7.24779487 50 7.57797713 51 7.57797713 52 8.54685853 53 8.70320659 54 8.80424046 55 8.80424046 56 9.37756715 57 9.85007077 58 9.85007077 59 10.44992778 60 10.44992778 61 11.01327434 62 11.05186009 63 11.05186009 64 13.26786543 65 13.50379512 66 14.87356391 67 14.87356391 68 18.06450988 69 27.16933313 70 34.03059699 --------------------------------------- UHF spin-down orbital energies --------------------------------------- 1 1 -0.24499328 2 0.16867289 3 0.18753931 4 0.40632136 5 0.40632136 6 0.52938505 7 0.74419419 8 0.74419419 9 0.76236913 10 0.92075809 11 1.04151288 12 1.45768942 13 1.58296231 14 1.58296231 15 1.83261932 16 1.83261932 17 2.07881896 18 2.12064416 19 2.12064416 20 2.42803529 21 2.42803529 22 2.49845660 23 2.49845660 24 2.67651086 25 2.68944396 26 3.17180128 27 3.66101122 28 3.72579216 29 3.72579216 30 3.98885466 31 3.98885466 32 4.95882981 33 5.47900817 34 5.52037526 35 5.52037526 36 5.60627452 37 5.60627452 38 6.64023732 39 6.64023732 40 6.68122311 41 6.68122311 42 6.78551581 43 6.89210890 44 6.89210890 45 6.99907269 46 6.99907269 47 7.06202860 48 7.27643146 49 7.27643146 50 7.62376505 51 7.62376505 52 8.61662365 53 8.73437260 54 8.87014746 55 8.87014746 56 9.42479151 57 9.89208200 58 9.89208200 59 10.49255854 60 10.49255854 61 11.05517465 62 11.08923760 63 11.08923760 64 13.31838039 65 13.55062902 66 14.91317542 67 14.91317542 68 18.09284677 69 27.20499141 70 34.06609735 Total CPU time for UHF = 5.338 seconds AO to MO transformation... Please be patient Total CPU time for AO to MO transformation = 15.158 seconds ************************************************ | One-shot G0W0 calculation | | *** Unrestricted version *** | ************************************************ Tamm-Dancoff approximation activated! ------------------------------------------------------------- RPA@UHF calculation: spin-conserved manifold ------------------------------------------------------------- | State | Excitation energy (au) | Excitation energy (eV) | ------------------------------------------------------------- | 1 | 0.301054 | 8.192090 | | 2 | 0.515884 | 14.037926 | | 3 | 0.515884 | 14.037926 | | 4 | 0.603246 | 16.415158 | | 5 | 0.884459 | 24.067347 | | 6 | 0.887923 | 24.161603 | | 7 | 0.887923 | 24.161603 | | 8 | 1.013957 | 27.591164 | | 9 | 1.178428 | 32.066646 | | 10 | 1.251172 | 34.046114 | | 11 | 1.507017 | 41.008031 | | 12 | 1.507017 | 41.008031 | | 13 | 1.542521 | 41.974127 | | 14 | 1.556739 | 42.361023 | | 15 | 1.662879 | 45.249252 | | 16 | 1.662879 | 45.249252 | | 17 | 1.805714 | 49.135986 | | 18 | 1.817243 | 49.449709 | | 19 | 1.817243 | 49.449709 | | 20 | 1.956076 | 53.227544 | ------------------------------------------------------------- *** Quasiparticle energies obtained by linearization *** -------------------------------------------------------------------------------------------------------------------------------- Unrestricted one-shot G0W0 calculation (eV) -------------------------------------------------------------------------------------------------------------------------------- | | e_HF | Sig_c | Z | e_QP | | #| up dw | up dw | up dw | up dw | -------------------------------------------------------------------------------------------------------------------------------- | 1| -30.460634 -6.666607| 0.703314 -2.368503| 0.777284 0.934207| -29.913959 -8.879279| | 2| -4.245393 4.589823| -0.327765 -0.508884| 0.973159 0.946864| -4.564361 4.107980| | 3| 2.957410 5.103205| -0.126834 -0.769575| 0.986444 0.940453| 2.832295 4.379455| | 4| 9.327381 11.056567| -0.757265 -1.052138| 0.969327 0.945152| 8.593343 10.062138| | 5| 9.327381 11.056567| -0.757265 -1.052138| 0.969327 0.945152| 8.593343 10.062138| | 6| 10.691810 14.405301| -0.811311 -1.646678| 0.569143 0.809341| 10.230059 13.072577| | 7| 18.078161 20.250555| -1.021790 0.102322| 0.672395 0.539750| 17.391114 20.305784| | 8| 18.752677 20.250555| 0.178035 0.102322| 0.639090 0.539750| 18.866457 20.305784| | 9| 18.752677 20.745121| 0.178035 -1.487196| 0.639090 0.734574| 18.866457 19.652666| | 10| 23.072382 25.055104| -0.594163 -1.631364| 0.914146 0.429960| 22.529231 24.353683| | 11| 27.206225 28.341009| 1.629209 -1.539766| 0.092699 0.444757| 27.357252 27.656188| | 12| 36.717686 39.665749| -1.387270 -1.616986| 0.844010 0.740783| 35.546816 38.467913| | 13| 40.784196 43.074598| -1.844782 -2.151654| 0.505486 0.278326| 39.851685 42.475738| | 14| 40.784196 43.074598| -1.844782 -2.151654| 0.505486 0.278326| 39.851685 42.475738| | 15| 48.791822 49.868112| -2.999293 -2.421992| 0.439200 0.614441| 47.474534 48.379940| | 16| 48.791822 49.868112| -2.999293 -2.421992| 0.439200 0.614441| 47.474534 48.379940| | 17| 54.394791 56.567545| -0.512565 -4.728345| 0.582698 0.065926| 54.096121 56.255824| | 18| 56.389026 57.705667| -0.905824 -0.850390| 0.850588 0.776945| 55.618543 57.044961| | 19| 56.389026 57.705667| -0.905824 -0.850390| 0.850588 0.776945| 55.618543 57.044961| | 20| 65.301115 66.070206| -0.723392 -0.696365| 0.889653 0.878018| 64.657547 65.458784| | 21| 65.301115 66.070206| -0.723392 -0.696365| 0.889653 0.878018| 64.657547 65.458784| | 22| 66.879861 67.986467| -0.758631 -0.692995| 0.811224 0.765231| 66.264441 67.456165| | 23| 66.879861 67.986467| -0.758631 -0.692995| 0.811224 0.765231| 66.264441 67.456165| | 24| 70.757353 72.831570| -0.408185 -1.386752| 0.178378 0.431205| 70.684542 72.233596| | 25| 72.361710 73.183498| -1.282490 -1.199743| 0.863005 0.867276| 71.254915 72.142990| | 26| 83.788626 86.309109| -0.436161 -0.945347| 0.582546 0.632903| 83.534542 85.710796| | 27| 98.387626 99.621190| 0.099126 1.590880| 0.537743 0.157070| 98.440931 99.871069| | 28| 100.325193 101.383969| -1.230543 -0.081964| 0.214337 0.335401| 100.061443 101.356478| | 29| 100.325193 101.383969| -1.230543 -0.081964| 0.214337 0.335401| 100.061443 101.356478| | 30| 106.682615 108.542264| -1.090477 -1.182693| 0.876098 0.857550| 105.727251 107.528046| | 31| 106.682615 108.542264| -1.090477 -1.182693| 0.876098 0.857550| 105.727251 107.528046| | 32| 133.394184 134.936632| -0.411100 -0.369705| 0.625606 0.483524| 133.136997 134.757871| | 33| 148.046056 149.091406| -1.020373 -1.014607| 0.841821 0.836402| 147.187084 148.242786| | 34| 149.311782 150.217062| -1.037701 -1.050756| 0.836333 0.829350| 148.443919 149.345618| | 35| 149.311782 150.217062| -1.037701 -1.050756| 0.836333 0.829350| 148.443919 149.345618| | 36| 151.579872 152.554500| -0.564365 -0.621901| 0.695802 0.490334| 151.187186 152.249561| | 37| 151.579872 152.554500| -0.564365 -0.621901| 0.695802 0.490334| 151.187186 152.249561| | 38| 179.441157 180.690061| -12.088604 -4.591349| 0.028166 0.208146| 179.100675 179.734388| | 39| 179.441157 180.690061| -12.088604 -4.591349| 0.028166 0.208146| 179.100675 179.734388| | 40| 180.997871 181.805341| -1.374316 -1.351622| 0.869799 0.851506| 179.802492 180.654427| | 41| 180.997871 181.805341| -1.374316 -1.351622| 0.869799 0.851506| 179.802492 180.654427| | 42| 183.034138 184.643290| -2.072132 -2.073141| 0.669839 0.664755| 181.646143 183.265160| | 43| 186.875715 187.543836| -1.472479 -1.426415| 0.828708 0.830749| 185.655459 186.358844| | 44| 186.875715 187.543836| -1.472479 -1.426415| 0.828708 0.830749| 185.655459 186.358844| | 45| 189.467468 190.454469| -2.636315 -2.591646| 0.751305 0.763902| 187.486791 188.474707| | 46| 189.467468 190.454469| -2.636315 -2.591646| 0.751305 0.763902| 187.486791 188.474707| | 47| 190.836843 192.167586| -0.143950 -0.561702| 0.290764 0.476565| 190.794987 191.899899| | 48| 197.222544 198.001785| -2.624649 -2.272210| 0.279413 0.431176| 196.489182 197.022063| | 49| 197.222544 198.001785| -2.624649 -2.272210| 0.279413 0.431176| 196.489182 197.022063| | 50| 206.207261 207.453214| -0.579869 -0.999018| 0.385520 0.500193| 205.983710 206.953512| | 51| 206.207261 207.453214| -0.579869 -0.999018| 0.385520 0.500193| 205.983710 206.953512| | 52| 232.571867 234.470272| -2.139175 -2.050615| 0.307188 0.398234| 231.914737 233.653647| | 53| 236.826314 237.674385| -1.509082 -2.555637| 0.241073 0.222194| 236.462515 237.106538| | 54| 239.575586 241.369007| -1.509393 -1.477765| 0.684073 0.545988| 238.543050 240.562164| | 55| 239.575586 241.369007| -1.509393 -1.477765| 0.684073 0.545988| 238.543050 240.562164| | 56| 255.176600 256.461640| -0.521705 -0.479828| 0.668074 0.589120| 254.828062 256.178964| | 57| 268.034078 269.177262| -1.016845 -1.004181| 0.615571 0.529716| 267.408137 268.645331| | 58| 268.034078 269.177262| -1.016845 -1.004181| 0.615571 0.529716| 267.408137 268.645331| | 59| 284.357019 285.517061| -1.804108 -1.783725| 0.243392 0.296164| 283.917914 284.988786| | 60| 284.357019 285.517061| -1.804108 -1.783725| 0.243392 0.296164| 283.917914 284.988786| | 61| 299.686459 300.826625| -0.921976 -1.388989| 0.494853 0.264365| 299.230216 300.459424| | 62| 300.736431 301.753525| -1.314708 -1.320568| 0.715000 0.749227| 299.796415 300.764119| | 63| 300.736431 301.753525| -1.314708 -1.320568| 0.715000 0.749227| 299.796415 300.764119| | 64| 361.037008 362.411590| -1.173464 -1.216407| 0.837329 0.827754| 360.054432 361.404704| | 65| 367.456982 368.731397| -2.280580 -2.336484| 0.533805 0.553360| 366.239596 367.438480| | 66| 404.730289 405.808173| -0.570612 -1.240015| 0.257512 0.331682| 404.583350 405.396883| | 67| 404.730289 405.808173| -0.570612 -1.240015| 0.257512 0.331682| 404.583350 405.396883| | 68| 491.560352 492.331438| -0.369490 -0.064348| 0.647040 0.350401| 491.321277 492.308890| | 69| 739.315212 740.285523| -2.434514 -2.460675| 0.913714 0.912539| 737.090762 738.040062| | 70| 926.019711 926.985725| -2.860210 -2.887175| 0.871194 0.870427| 923.527914 924.472650| -------------------------------------------------------------------------------------------------------------------------------- UG0W0 HOMO energy: 0.000000 eV UG0W0 LUMO energy: -8.879279 eV UG0W0 HOMO-LUMO gap : -8.879279 eV -------------------------------------------------------------------------------------------------------------------------------- RPA@UG0W0 total energy : -0.602545 au RPA@UG0W0 correlation energy: -0.029164 au GM@UG0W0 total energy : -0.628790 au GM@UG0W0 correlation energy: -0.055410 au -------------------------------------------------------------------------------------------------------------------------------- ------------------------------------------------------------- BSE@UGW calculation: spin-flip manifold ------------------------------------------------------------- | State | Excitation energy (au) | Excitation energy (eV) | ------------------------------------------------------------- | 1 | -0.512704 | -13.951375 | | 2 | 0.024209 | 0.658750 | | 3 | 0.076228 | 2.074277 | | 4 | 0.082943 | 2.257001 | | 5 | 0.231563 | 6.301142 | | 6 | 0.231563 | 6.301142 | | 7 | 0.352749 | 9.598791 | | 8 | 0.567654 | 15.446659 | | 9 | 0.609381 | 16.582112 | | 10 | 0.609381 | 16.582112 | | 11 | 0.772132 | 21.010775 | | 12 | 0.893421 | 24.311227 | | 13 | 0.925929 | 25.195817 | | 14 | 0.950313 | 25.859342 | | 15 | 1.037166 | 28.222716 | | 16 | 1.037166 | 28.222716 | | 17 | 1.200546 | 32.668518 | | 18 | 1.246153 | 33.909539 | | 19 | 1.407802 | 38.308232 | | 20 | 1.407802 | 38.308232 | ------------------------------------------------------------- ------------------------------------------------------------- Excitation n. 1: -13.951375 eV f = 0.0000 = 0.0367 ------------------------------------------------------------- 2A -> 1B = -0.997778 ------------------------------------------------------------- Excitation n. 2: 0.658750 eV f = 0.0000 = 1.8575 ------------------------------------------------------------- 1A -> 1B = 0.487834 2A -> 2B = -0.843531 2A -> 6B = 0.201138 ------------------------------------------------------------- Excitation n. 3: 2.074277 eV f = 0.0000 = 0.9774 ------------------------------------------------------------- 2A -> 3B = -0.995463 ------------------------------------------------------------- Excitation n. 4: 2.257001 eV f = 0.0000 = 0.1904 ------------------------------------------------------------- 1A -> 1B = -0.835148 1A -> 3B = 0.159945 2A -> 2B = -0.513021 ------------------------------------------------------------- Excitation n. 5: 6.301142 eV f = 0.0000 = 1.0000 ------------------------------------------------------------- 2A -> 4B = -0.999098 ------------------------------------------------------------- Excitation n. 6: 6.301142 eV f = 0.0000 = 1.0000 ------------------------------------------------------------- 2A -> 5B = 0.999098 ------------------------------------------------------------- Excitation n. 7: 9.598791 eV f = 0.0000 = 0.9569 ------------------------------------------------------------- 1A -> 1B = 0.132090 2A -> 2B = -0.155713 2A -> 6B = -0.976454 ------------------------------------------------------------- Excitation n. 8: 15.446659 eV f = 0.0000 = 0.9936 ------------------------------------------------------------- 2A -> 9B = 0.994458 ------------------------------------------------------------- Excitation n. 9: 16.582112 eV f = 0.0000 = 1.0000 ------------------------------------------------------------- 2A -> 7B = -0.994956 ------------------------------------------------------------- Excitation n. 10: 16.582112 eV f = 0.0000 = 1.0000 ------------------------------------------------------------- 2A -> 8B = -0.994956 ------------------------------------------------------------- Excitation n. 11: 21.010775 eV f = 0.0000 = 0.9890 ------------------------------------------------------------- 2A -> 10B = 0.997454 ------------------------------------------------------------- Excitation n. 12: 24.311227 eV f = 0.0000 = 0.9991 ------------------------------------------------------------- 1A -> 3B = -0.113181 2A -> 11B = -0.990136 ------------------------------------------------------------- Excitation n. 13: 25.195817 eV f = 0.0000 = 0.0141 ------------------------------------------------------------- 1A -> 2B = -0.915576 1A -> 6B = 0.382197 ------------------------------------------------------------- Excitation n. 14: 25.859342 eV f = 0.0000 = 1.0005 ------------------------------------------------------------- 1A -> 1B = -0.194741 1A -> 3B = -0.956160 1A -> 10B = -0.146690 2A -> 11B = 0.120098 ------------------------------------------------------------- Excitation n. 15: 28.222716 eV f = 0.0000 = 1.0000 ------------------------------------------------------------- 1A -> 4B = -0.938951 1A -> 5B = -0.318876 1A -> 13B = -0.103580 ------------------------------------------------------------- Excitation n. 16: 28.222716 eV f = 0.0000 = 1.0000 ------------------------------------------------------------- 1A -> 4B = -0.318876 1A -> 5B = 0.938951 1A -> 14B = 0.103580 ------------------------------------------------------------- Excitation n. 17: 32.668518 eV f = 0.0000 = 0.9925 ------------------------------------------------------------- 1A -> 2B = 0.395749 1A -> 6B = 0.901229 1A -> 12B = 0.139781 ------------------------------------------------------------- Excitation n. 18: 33.909539 eV f = 0.0000 = 0.9969 ------------------------------------------------------------- 2A -> 12B = 0.993625 ------------------------------------------------------------- Excitation n. 19: 38.308232 eV f = 0.0000 = 1.0000 ------------------------------------------------------------- 2A -> 14B = 0.997809 ------------------------------------------------------------- Excitation n. 20: 38.308232 eV f = 0.0000 = 1.0000 ------------------------------------------------------------- 2A -> 13B = 0.997809 Thomas-Reiche-Kuhn sum rule = 0.000000 ------------------------------------------------------------------------------- Tr@BSE@UG0W0 correlation energy (spin-conserved) = 0.0000000000 Tr@BSE@UG0W0 correlation energy (spin-flip) = -0.0000000000 Tr@BSE@UG0W0 correlation energy = -0.0000000000 Tr@BSE@UG0W0 total energy = -0.5733804246 ------------------------------------------------------------------------------- Total CPU time for G0W0 = 0.476 seconds Total CPU time for QuAcK = 22.143 seconds