210 significant shell pairs computed in 0.000135 seconds 0 Computed Electron repulsion integrals Integrals in parallel in 2.943845 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 6.3305825203 ------------------ Nuclear repulsion energy = 0.1579633465 ------------------ Gaussian basis set ------------------ Atom n. 1 number of shells 10 ------------------ s-type shell with K = 6 Exponents Contraction 82.6400000000 0.0020060000 12.4100000000 0.0153430000 2.8240000000 0.0755790000 0.7977000000 0.2568750000 0.2581000000 0.4973680000 0.0898900000 0.2961330000 s-type shell with K = 1 Exponents Contraction 0.7977000000 1.0000000000 s-type shell with K = 1 Exponents Contraction 0.2581000000 1.0000000000 s-type shell with K = 1 Exponents Contraction 0.0898900000 1.0000000000 p-type shell with K = 1 Exponents Contraction 2.2920000000 1.0000000000 p-type shell with K = 1 Exponents Contraction 0.8380000000 1.0000000000 p-type shell with K = 1 Exponents Contraction 0.2920000000 1.0000000000 d-type shell with K = 1 Exponents Contraction 2.0620000000 1.0000000000 d-type shell with K = 1 Exponents Contraction 0.6620000000 1.0000000000 f-type shell with K = 1 Exponents Contraction 1.3970000000 1.0000000000 ------------------ Atom n. 2 number of shells 10 ------------------ s-type shell with K = 6 Exponents Contraction 82.6400000000 0.0020060000 12.4100000000 0.0153430000 2.8240000000 0.0755790000 0.7977000000 0.2568750000 0.2581000000 0.4973680000 0.0898900000 0.2961330000 s-type shell with K = 1 Exponents Contraction 0.7977000000 1.0000000000 s-type shell with K = 1 Exponents Contraction 0.2581000000 1.0000000000 s-type shell with K = 1 Exponents Contraction 0.0898900000 1.0000000000 p-type shell with K = 1 Exponents Contraction 2.2920000000 1.0000000000 p-type shell with K = 1 Exponents Contraction 0.8380000000 1.0000000000 p-type shell with K = 1 Exponents Contraction 0.2920000000 1.0000000000 d-type shell with K = 1 Exponents Contraction 2.0620000000 1.0000000000 d-type shell with K = 1 Exponents Contraction 0.6620000000 1.0000000000 f-type shell with K = 1 Exponents Contraction 1.3970000000 1.0000000000 ------------------ Number of shells 20 ------------------ ------------------ Number of basis functions 70 ------------------ Scaling integrals by 1.0000000000000000 Total CPU time for reading integrals = 0.946 seconds Lowdin orthogonalization ************************************************ * Unrestricted Hartree-Fock calculation * ************************************************ ---------------------------------------------------------- | # | E(UHF) | Ex(UHF) | Conv | ---------------------------------------------------------- | 1 | -0.9923119807 | -0.6227857495 | 1.000000 | | 2 | -0.9988444254 | -0.6252657288 | 0.014030 | | 3 | -0.9995680444 | -0.6256141961 | 0.005726 | | 4 | -0.9996664540 | -0.6257183489 | 0.002298 | | 5 | -0.9996808992 | -0.6257585453 | 0.000914 | | 6 | -0.9996830760 | -0.6257746751 | 0.000362 | | 7 | -0.9996834073 | -0.6257811432 | 0.000143 | | 8 | -0.9996834580 | -0.6257837250 | 0.000057 | | 9 | -0.9996834658 | -0.6257847518 | 0.000022 | | 10 | -0.9996834670 | -0.6257851592 | 0.000009 | | 11 | -0.9996834672 | -0.6257853206 | 0.000004 | | 12 | -0.9996834672 | -0.6257853845 | 0.000001 | | 13 | -0.9996834672 | -0.6257854098 | 0.000001 | | 14 | -0.9996834672 | -0.6257854197 | 0.000000 | | 15 | -0.9996834672 | -0.6257854237 | 0.000000 | ---------------------------------------------------------- ------------------------------------------------- Summary ------------------------------------------------- One-electron energy: -1.3152718426 au One-electron a energy: -1.3152718426 au One-electron b energy: 0.0000000000 au Kinetic energy: 1.0017885154 au Kinetic a energy: 1.0017885154 au Kinetic b energy: 0.0000000000 au Potential energy: -2.3170603581 au Potential a energy: -2.3170603581 au Potential b energy: 0.0000000000 au ------------------------------------------------- Two-electron energy: 0.1576250290 au Two-electron aa energy: 0.1576250290 au Two-electron ab energy: 0.0000000000 au Two-electron bb energy: 0.0000000000 au Hartree energy: 0.7834104526 au Hartree aa energy: 0.7834104526 au Hartree ab energy: 0.0000000000 au Hartree bb energy: 0.0000000000 au Exchange energy: -0.6257854237 au Exchange a energy: -0.6257854237 au Exchange b energy: 0.0000000000 au ------------------------------------------------- Electronic energy: -1.1576468137 au Nuclear repulsion: 0.1579633465 au UHF energy: -0.9996834672 au ------------------------------------------------- UHF HOMO a energy: -13.406056 eV UHF LUMO a energy: 6.214991 eV UHF HOMOa-LUMOa gap: 19.621047 eV ------------------------------------------------- UHF HOMO b energy: 0.000000 eV UHF LUMO b energy: 0.823203 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 0.000001 0.000001 ------------------------------------------------- ----------------------------------------- UHF spin-up orbital coefficients ----------------------------------------- 1 2 3 4 5 1 -0.70563820 0.72469036 -0.00348243 0.08334299 -0.08582152 2 0.00350417 -0.00341983 0.14493709 0.19145403 -0.03627842 3 0.00612088 -0.00465890 -1.65850911 -1.95318353 0.48643374 4 0.00468019 0.00099894 1.25110460 1.58453068 -0.29155707 5 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 6 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 7 -0.00036775 -0.00030690 0.03692599 -0.05245842 0.56304635 8 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 9 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 10 0.00098550 0.00074522 -0.13098887 0.18620152 -2.03659347 11 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 12 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 13 -0.00102745 -0.00109462 0.08752694 -0.12430494 1.07010931 14 -0.00050535 0.00051084 0.01580176 0.01720382 -0.00467305 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0.00000000 60 0.00000000 0.00000000 -0.05934420 3.23966999 3.32360023 61 -0.76964161 3.51909795 0.00000000 0.00000000 0.00000000 62 1.57378844 0.34419419 0.00000000 0.00000000 0.00000000 63 0.00000000 0.00000000 1.69542598 -0.02549140 -0.02357458 64 -0.34419419 1.57378844 0.00000000 0.00000000 0.00000000 65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 66 -0.34425585 1.57407035 0.00000000 0.00000000 0.00000000 67 3.51909795 0.76964161 0.00000000 0.00000000 0.00000000 68 0.00000000 0.00000000 1.69542598 -0.02549140 -0.02357458 69 1.57407035 0.34425585 0.00000000 0.00000000 0.00000000 70 0.00000000 0.00000000 3.79579947 -0.05733524 -0.05338786 --------------------------------------- UHF spin-up orbital energies --------------------------------------- 1 1 -0.50735830 2 -0.49266348 3 0.22839670 4 0.26192286 5 0.42779199 6 0.47005695 7 0.47005695 8 0.48666772 9 0.48666772 10 0.57325813 11 1.12260535 12 1.13283797 13 1.75318829 14 1.81271231 15 1.81271231 16 1.83871986 17 1.83871986 18 1.93863476 19 2.06789532 20 2.06789532 21 2.06826128 22 2.06826128 23 2.06829950 24 2.06829950 25 2.06882388 26 2.06882388 27 2.07030461 28 2.09710943 29 3.03642911 30 3.07948075 31 4.37254335 32 4.41842451 33 4.41842451 34 4.44409215 35 4.44409215 36 4.55782969 37 6.05524149 38 6.05524149 39 6.05524541 40 6.05524541 41 6.05525516 42 6.05525516 43 6.05525564 44 6.05525564 45 6.05527423 46 6.05527423 47 6.05527439 48 6.05527439 49 6.05535041 50 6.05556358 51 8.12098025 52 8.12098025 53 8.12119837 54 8.12119837 55 8.12121700 56 8.12121700 57 8.12130141 58 8.12142605 59 8.12142605 60 8.12725292 61 9.62545359 62 9.65428353 63 9.67589656 64 9.69436376 65 9.69436376 66 9.70697243 67 9.70697243 68 9.76148777 69 22.23718881 70 22.63207827 --------------------------------------- UHF spin-down orbital energies --------------------------------------- 1 1 0.03025214 2 0.06716746 3 0.35368786 4 0.36102930 5 0.49152614 6 0.53600910 7 0.53600910 8 0.55347260 9 0.55347260 10 0.64303415 11 1.21626922 12 1.22895709 13 1.82474506 14 1.88206766 15 1.88206766 16 1.90732521 17 1.90732521 18 2.00175740 19 2.11277709 20 2.11277709 21 2.11309525 22 2.11309525 23 2.11312997 24 2.11312997 25 2.11361614 26 2.11361614 27 2.11541627 28 2.14394958 29 3.11278864 30 3.15475511 31 4.42187226 32 4.46689994 33 4.46689994 34 4.49213527 35 4.49213527 36 4.60405822 37 6.08698375 38 6.08698375 39 6.08698401 40 6.08698401 41 6.08699628 42 6.08699628 43 6.08699645 44 6.08699645 45 6.08701724 46 6.08701724 47 6.08701741 48 6.08701741 49 6.08709415 50 6.08729636 51 8.16519078 52 8.16519078 53 8.16540255 54 8.16540255 55 8.16542034 56 8.16542034 57 8.16552348 58 8.16562333 59 8.16562333 60 8.17139728 61 9.68589821 62 9.71607627 63 9.72102768 64 9.73753871 65 9.73753871 66 9.75000748 67 9.75000748 68 9.80395211 69 22.24919366 70 22.64417163 Total CPU time for UHF = 1.192 seconds AO to MO transformation... Please be patient Total CPU time for AO to MO transformation = 14.643 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 | 0.739645 | 20.126757 | | 2 | 0.747615 | 20.343630 | | 3 | 0.790484 | 21.510162 | | 4 | 0.798211 | 21.720418 | | 5 | 0.943045 | 25.661556 | | 6 | 0.962631 | 26.194537 | | 7 | 0.974516 | 26.517942 | | 8 | 0.974516 | 26.517942 | | 9 | 0.978400 | 26.623617 | | 10 | 0.978400 | 26.623617 | | 11 | 1.042589 | 28.370281 | | 12 | 1.042589 | 28.370281 | | 13 | 1.045257 | 28.442889 | | 14 | 1.045257 | 28.442889 | | 15 | 1.108530 | 30.164627 | | 16 | 1.115994 | 30.367736 | | 17 | 1.625962 | 44.244690 | | 18 | 1.627850 | 44.296066 | | 19 | 1.704761 | 46.388896 | | 20 | 1.706547 | 46.437503 | ------------------------------------------------------------- *** 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| -13.805922 0.823203| 0.023889 -0.709707| 0.964556 0.983640| -13.782880 0.125106| | 2| -13.406056 1.827720| 0.009640 -0.828691| 0.964302 0.980685| -13.396760 1.015034| | 3| 6.214991 9.624337| -0.167859 -1.065234| 0.993546 0.967379| 6.048215 8.593852| | 4| 7.127284 9.824108| -0.135021 -0.913269| 0.994951 0.971585| 6.992945 8.936789| | 5| 11.640813 13.375108| -0.257454 -0.528589| 0.991451 0.979951| 11.385560 12.857116| | 6| 12.790901 14.585550| -0.281868 -0.560922| 0.990853 0.979136| 12.511612 14.036332| | 7| 12.790901 14.585550| -0.281868 -0.560922| 0.990853 0.979136| 12.511612 14.036332| | 8| 13.242903 15.060757| -0.294660 -0.582330| 0.990435 0.977997| 12.951061 14.491239| | 9| 13.242903 15.060757| -0.294660 -0.582330| 0.990435 0.977997| 12.951061 14.491239| | 10| 15.599148 17.497850| -0.365545 -0.714768| 0.987795 0.965561| 15.238065 16.807698| | 11| 30.547647 33.096371| -0.508940 -0.248650| 0.800189 0.558093| 30.140399 32.957602| | 12| 30.826091 33.441626| -0.590300 -0.569454| 0.804613 0.461998| 30.351128 33.178539| | 13| 47.706683 49.653842| -0.666545 -0.795729| 0.919560 0.898378| 47.093755 48.938977| | 14| 49.326414 51.213670| -0.824961 -1.012134| 0.949006 0.933083| 48.543521 50.269265| | 15| 49.326414 51.213670| -0.824961 -1.012134| 0.949006 0.933083| 48.543521 50.269265| | 16| 50.034116 51.900963| -0.869107 -1.069491| 0.946499 0.930919| 49.211507 50.905353| | 17| 50.034116 51.900963| -0.869107 -1.069491| 0.946499 0.930919| 49.211507 50.905353| | 18| 52.752939 54.470593| -0.938243 -1.175075| 0.719505 0.826176| 52.077868 53.499775| | 19| 56.270298 57.491593| -0.549467 -0.645739| 0.950277 0.947037| 55.748152 56.880055| | 20| 56.270298 57.491593| -0.549467 -0.645739| 0.950277 0.947037| 55.748152 56.880055| | 21| 56.280256 57.500250| -0.560788 -0.660862| 0.955673 0.950908| 55.744327 56.871831| | 22| 56.280256 57.500250| -0.560788 -0.660862| 0.955673 0.950908| 55.744327 56.871831| | 23| 56.281296 57.501195| -0.559126 -0.659052| 0.955559 0.950779| 55.747018 56.874583| | 24| 56.281296 57.501195| -0.559126 -0.659052| 0.955559 0.950779| 55.747018 56.874583| | 25| 56.295565 57.514425| -0.536310 -0.632814| 0.951409 0.946842| 55.785315 56.915250| | 26| 56.295565 57.514425| -0.536310 -0.632814| 0.951409 0.946842| 55.785315 56.915250| | 27| 56.335858 57.563409| -0.599133 -0.669533| 0.801400 0.916497| 55.855713 56.949783| | 28| 57.065254 58.339840| -0.576502 -0.903693| 0.673677 0.819813| 56.676878 57.598981| | 29| 82.625445 84.703293| -0.379647 -1.148202| 0.282445 0.118103| 82.518215 84.567687| | 30| 83.796939 85.845259| 0.756881 0.360384| 0.481662 0.587393| 84.161500 86.056946| | 31| 118.982965 120.325273| -0.547353 -0.531245| 0.806840 0.844515| 118.541339 119.876628| | 32| 120.231455 121.550539| -0.683016 -0.731107| 0.808492 0.887316| 119.679242 120.901816| | 33| 120.231455 121.550539| -0.683016 -0.731107| 0.808492 0.887316| 119.679242 120.901816| | 34| 120.929907 122.237227| -0.696918 -0.810302| 0.796161 0.741722| 120.375049 121.636208| | 35| 120.929907 122.237227| -0.696918 -0.810302| 0.796161 0.741722| 120.375049 121.636208| | 36| 124.024863 125.282805| -0.817538 -0.879085| 0.852169 0.908308| 123.328182 124.484325| | 37| 164.771514 165.635264| -0.762567 -0.800941| 0.959671 0.957709| 164.039700 164.868196| | 38| 164.771514 165.635264| -0.762567 -0.800941| 0.959671 0.957709| 164.039700 164.868196| | 39| 164.771620 165.635272| -0.762638 -0.800995| 0.959830 0.957725| 164.039618 164.868139| | 40| 164.771620 165.635272| -0.762638 -0.800995| 0.959830 0.957725| 164.039618 164.868139| | 41| 164.771885 165.635606| -0.763470 -0.801911| 0.959998 0.957872| 164.038956 164.867478| | 42| 164.771885 165.635606| -0.763470 -0.801911| 0.959998 0.957872| 164.038956 164.867478| | 43| 164.771899 165.635610| -0.763483 -0.801911| 0.959998 0.957872| 164.038957 164.867482| | 44| 164.771899 165.635610| -0.763483 -0.801911| 0.959998 0.957872| 164.038957 164.867482| | 45| 164.772405 165.636176| -0.764069 -0.802555| 0.960066 0.957942| 164.038847 164.867374| | 46| 164.772405 165.636176| -0.764069 -0.802555| 0.960066 0.957942| 164.038847 164.867374| | 47| 164.772409 165.636180| -0.764069 -0.802555| 0.960066 0.957942| 164.038852 164.867379| | 48| 164.772409 165.636180| -0.764069 -0.802555| 0.960066 0.957942| 164.038852 164.867379| | 49| 164.774478 165.638269| -0.761848 -0.800356| 0.959765 0.957620| 164.043282 164.871832| | 50| 164.780278 165.643771| -0.763029 -0.801145| 0.958701 0.957173| 164.048762 164.876936| | 51| 220.983128 222.186158| -2.225566 -2.321160| 0.862990 0.855561| 219.062487 220.200264| | 52| 220.983128 222.186158| -2.225566 -2.321160| 0.862990 0.855561| 219.062487 220.200264| | 53| 220.989064 222.191921| -2.237153 -2.332627| 0.864971 0.858012| 219.053990 220.190499| | 54| 220.989064 222.191921| -2.237153 -2.332627| 0.864971 0.858012| 219.053990 220.190499| | 55| 220.989571 222.192405| -2.237171 -2.332643| 0.864961 0.858002| 219.054505 220.190993| | 56| 220.989571 222.192405| -2.237171 -2.332643| 0.864961 0.858002| 219.054505 220.190993| | 57| 220.991868 222.195211| -2.211687 -2.317130| 0.834216 0.842524| 219.146843 220.242974| | 58| 220.995259 222.197929| -2.227212 -2.322955| 0.863016 0.855694| 219.073139 220.210190| | 59| 220.995259 222.197929| -2.227212 -2.322955| 0.863016 0.855694| 219.073139 220.210190| | 60| 221.153817 222.355046| -2.240248 -2.337090| 0.858058 0.850163| 219.231554 220.368137| | 61| 261.921933 263.566715| -2.759664 -2.899797| 0.802426 0.563927| 259.707507 261.931442| | 62| 262.706436 264.387902| -2.709486 -2.904329| 0.745647 0.834585| 260.686116 261.963993| | 63| 263.294556 264.522637| -1.696379 -1.855666| 0.924539 0.908217| 261.726188 262.837290| | 64| 263.797075 264.971925| -1.692436 -1.759933| 0.930058 0.926784| 262.223011 263.340846| | 65| 263.797075 264.971925| -1.692436 -1.759933| 0.930058 0.926784| 262.223011 263.340846| | 66| 264.140174 265.311217| -1.716298 -1.784653| 0.928726 0.925381| 262.546204 263.659734| | 67| 264.140174 265.311217| -1.716298 -1.784653| 0.928726 0.925381| 262.546204 263.659734| | 68| 265.623612 266.779125| -1.794223 -1.867019| 0.912198 0.913980| 263.986924 265.072707| | 69| 605.104729 605.431397| -0.837919 -0.840930| 0.973000 0.972789| 604.289433 604.613350| | 70| 615.850218 616.179295| -1.355562 -1.364594| 0.923727 0.922253| 614.598049 614.920795| -------------------------------------------------------------------------------------------------------------------------------- UG0W0 HOMO energy: 0.000000 eV UG0W0 LUMO energy: 0.125106 eV UG0W0 HOMO-LUMO gap : 0.125106 eV -------------------------------------------------------------------------------------------------------------------------------- RPA@UG0W0 total energy : -1.028003 au RPA@UG0W0 correlation energy: -0.028320 au GM@UG0W0 total energy : -1.053882 au GM@UG0W0 correlation energy: -0.054198 au -------------------------------------------------------------------------------------------------------------------------------- ------------------------------------------------------------- BSE@UGW calculation: spin-flip manifold ------------------------------------------------------------- | State | Excitation energy (au) | Excitation energy (eV) | ------------------------------------------------------------- | 1 | 0.023400 | 0.636739 | | 2 | 0.023957 | 0.651912 | | 3 | 0.356021 | 9.687818 | | 4 | 0.356256 | 9.694230 | | 5 | 0.458603 | 12.479233 | | 6 | 0.459644 | 12.507556 | | 7 | 0.578029 | 15.728976 | | 8 | 0.583001 | 15.864261 | | 9 | 0.597818 | 16.267444 | | 10 | 0.597818 | 16.267444 | | 11 | 0.598602 | 16.288795 | | 12 | 0.598602 | 16.288795 | | 13 | 0.699046 | 19.022006 | | 14 | 0.699072 | 19.022720 | | 15 | 0.870114 | 23.677021 | | 16 | 0.870114 | 23.677021 | | 17 | 0.871044 | 23.702306 | | 18 | 0.871044 | 23.702306 | | 19 | 0.884558 | 24.070060 | | 20 | 0.891475 | 24.258271 | ------------------------------------------------------------- ------------------------------------------------------------- Excitation n. 1: 0.636739 eV f = 0.0000 = 0.0032 ------------------------------------------------------------- 1A -> 2B = 0.616306 1A -> 4B = 0.261235 2A -> 1B = -0.672291 2A -> 3B = 0.302913 ------------------------------------------------------------- Excitation n. 2: 0.651912 eV f = 0.0000 = 1.9969 ------------------------------------------------------------- 1A -> 1B = 0.641966 1A -> 3B = -0.293221 2A -> 2B = -0.648304 2A -> 4B = -0.270572 ------------------------------------------------------------- Excitation n. 3: 9.687818 eV f = 0.0000 = 0.2597 ------------------------------------------------------------- 1A -> 1B = 0.746723 1A -> 3B = 0.133491 2A -> 2B = 0.633242 2A -> 4B = 0.105314 ------------------------------------------------------------- Excitation n. 4: 9.694230 eV f = 0.0000 = 0.2781 ------------------------------------------------------------- 1A -> 2B = -0.642825 1A -> 4B = -0.136317 2A -> 1B = -0.725087 2A -> 3B = -0.177410 ------------------------------------------------------------- Excitation n. 5: 12.479233 eV f = 0.0000 = 0.9703 ------------------------------------------------------------- 1A -> 1B = -0.157355 1A -> 3B = -0.626720 1A -> 5B = 0.122985 2A -> 2B = 0.408216 2A -> 4B = -0.618555 ------------------------------------------------------------- Excitation n. 6: 12.507556 eV f = 0.0000 = 0.9379 ------------------------------------------------------------- 1A -> 2B = -0.442730 1A -> 4B = 0.559621 2A -> 1B = 0.132109 2A -> 3B = 0.664014 2A -> 5B = -0.121186 ------------------------------------------------------------- Excitation n. 7: 15.728976 eV f = 0.0000 = 0.9083 ------------------------------------------------------------- 1A -> 4B = -0.392741 1A -> 10B = 0.430493 2A -> 3B = 0.399222 2A -> 5B = 0.697760 ------------------------------------------------------------- Excitation n. 8: 15.864261 eV f = 0.0000 = 0.8968 ------------------------------------------------------------- 1A -> 3B = 0.445250 1A -> 5B = 0.660142 2A -> 4B = -0.380777 2A -> 10B = 0.452696 ------------------------------------------------------------- Excitation n. 9: 16.267444 eV f = 0.0000 = 1.0000 ------------------------------------------------------------- 1A -> 8B = -0.613771 1A -> 9B = 0.255324 2A -> 6B = 0.728538 2A -> 7B = 0.148021 ------------------------------------------------------------- Excitation n. 10: 16.267444 eV f = 0.0000 = 1.0000 ------------------------------------------------------------- 1A -> 8B = -0.255324 1A -> 9B = -0.613771 2A -> 6B = -0.148021 2A -> 7B = 0.728538 ------------------------------------------------------------- Excitation n. 11: 16.288795 eV f = 0.0000 = 1.0000 ------------------------------------------------------------- 1A -> 6B = -0.703019 2A -> 8B = 0.550682 2A -> 9B = -0.440355 ------------------------------------------------------------- Excitation n. 12: 16.288795 eV f = 0.0000 = 1.0000 ------------------------------------------------------------- 1A -> 7B = 0.703019 2A -> 8B = -0.440355 2A -> 9B = -0.550682 ------------------------------------------------------------- Excitation n. 13: 19.022006 eV f = 0.0000 = 0.8916 ------------------------------------------------------------- 1A -> 4B = 0.658352 1A -> 10B = 0.229267 2A -> 3B = -0.503441 2A -> 5B = 0.505268 ------------------------------------------------------------- Excitation n. 14: 19.022720 eV f = 0.0000 = 0.8936 ------------------------------------------------------------- 1A -> 3B = -0.531663 1A -> 5B = 0.514022 2A -> 4B = 0.612737 2A -> 10B = 0.269335 ------------------------------------------------------------- Excitation n. 15: 23.677021 eV f = 0.0000 = 1.0000 ------------------------------------------------------------- 1A -> 6B = 0.691912 1A -> 7B = 0.146143 2A -> 8B = 0.654822 2A -> 9B = -0.266497 ------------------------------------------------------------- Excitation n. 16: 23.677021 eV f = 0.0000 = 1.0000 ------------------------------------------------------------- 1A -> 6B = 0.146143 1A -> 7B = -0.691912 2A -> 8B = -0.266497 2A -> 9B = -0.654822 ------------------------------------------------------------- Excitation n. 17: 23.702306 eV f = 0.0000 = 1.0000 ------------------------------------------------------------- 1A -> 8B = 0.432972 1A -> 9B = 0.606322 2A -> 7B = 0.666705 ------------------------------------------------------------- Excitation n. 18: 23.702306 eV f = 0.0000 = 1.0000 ------------------------------------------------------------- 1A -> 8B = 0.606322 1A -> 9B = -0.432972 2A -> 6B = 0.666705 ------------------------------------------------------------- Excitation n. 19: 24.070060 eV f = 0.0000 = 0.9951 ------------------------------------------------------------- 1A -> 3B = -0.102758 1A -> 5B = -0.521178 2A -> 10B = 0.843797 ------------------------------------------------------------- Excitation n. 20: 24.258271 eV f = 0.0000 = 0.9944 ------------------------------------------------------------- 1A -> 10B = -0.866720 2A -> 3B = 0.105778 2A -> 5B = 0.481208 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 = -0.9996834672 ------------------------------------------------------------------------------- Total CPU time for G0W0 = 0.465 seconds Total CPU time for QuAcK = 17.249 seconds