210 significant shell pairs computed in 0.000130 seconds 0 Computed Electron repulsion integrals Integrals in parallel in 3.653831 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 1.2283219815 ------------------ Nuclear repulsion energy = 0.8141187857 ------------------ 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 = 1.225 seconds Lowdin orthogonalization ************************************************ * Unrestricted Hartree-Fock calculation * ************************************************ ---------------------------------------------------------- | # | E(UHF) | Ex(UHF) | Conv | ---------------------------------------------------------- | 1 | -1.0572565840 | -0.8225640073 | 1.000000 | | 2 | -1.1226986085 | -0.7159878084 | 0.030087 | | 3 | -1.1261292029 | -0.6974672662 | 0.013385 | | 4 | -1.1269166746 | -0.6938995196 | 0.008208 | | 5 | -1.1272348726 | -0.6931039808 | 0.005307 | | 6 | -1.1273733309 | -0.6928953310 | 0.003536 | | 7 | -1.1274341454 | -0.6928317479 | 0.002352 | | 8 | -1.1274608968 | -0.6928098473 | 0.001562 | | 9 | -1.1274726679 | -0.6928015925 | 0.001037 | | 10 | -1.1274778480 | -0.6927982860 | 0.000688 | | 11 | -1.1274801276 | -0.6927969097 | 0.000456 | | 12 | -1.1274811308 | -0.6927963233 | 0.000303 | | 13 | -1.1274815723 | -0.6927960701 | 0.000201 | | 14 | -1.1274817666 | -0.6927959598 | 0.000133 | | 15 | -1.1274818521 | -0.6927959116 | 0.000088 | | 16 | -1.1274818897 | -0.6927958904 | 0.000059 | | 17 | -1.1274819063 | -0.6927958811 | 0.000039 | | 18 | -1.1274819136 | -0.6927958770 | 0.000026 | | 19 | -1.1274819168 | -0.6927958752 | 0.000017 | | 20 | -1.1274819182 | -0.6927958744 | 0.000011 | | 21 | -1.1274819188 | -0.6927958741 | 0.000008 | | 22 | -1.1274819191 | -0.6927958739 | 0.000005 | | 23 | -1.1274819192 | -0.6927958739 | 0.000003 | | 24 | -1.1274819193 | -0.6927958738 | 0.000002 | | 25 | -1.1274819193 | -0.6927958738 | 0.000001 | | 26 | -1.1274819193 | -0.6927958738 | 0.000001 | | 27 | -1.1274819193 | -0.6927958738 | 0.000001 | | 28 | -1.1274819193 | -0.6927958738 | 0.000000 | | 29 | -1.1274819193 | -0.6927958738 | 0.000000 | | 30 | -1.1274819193 | -0.6927958738 | 0.000000 | | 31 | -1.1274819193 | -0.6927958738 | 0.000000 | | 32 | -1.1274819193 | -0.6927958738 | 0.000000 | ---------------------------------------------------------- ------------------------------------------------- Summary ------------------------------------------------- One-electron energy: -2.6343965788 au One-electron a energy: -1.3171982894 au One-electron b energy: -1.3171982894 au Kinetic energy: 1.2295302171 au Kinetic a energy: 0.6147651085 au Kinetic b energy: 0.6147651085 au Potential energy: -3.8639267959 au Potential a energy: -1.9319633979 au Potential b energy: -1.9319633979 au ------------------------------------------------- Two-electron energy: 0.6927958738 au Two-electron aa energy: -0.0000000000 au Two-electron ab energy: 0.6927958738 au Two-electron bb energy: -0.0000000000 au Hartree energy: 1.3855917476 au Hartree aa energy: 0.3463979369 au Hartree ab energy: 0.6927958738 au Hartree bb energy: 0.3463979369 au Exchange energy: -0.6927958738 au Exchange a energy: -0.3463979369 au Exchange b energy: -0.3463979369 au ------------------------------------------------- Electronic energy: -1.9416007050 au Nuclear repulsion: 0.8141187857 au UHF energy: -1.1274819193 au ------------------------------------------------- UHF HOMO a energy: -16.990855 eV UHF LUMO a energy: 4.170574 eV UHF HOMOa-LUMOa gap: 21.161429 eV ------------------------------------------------- UHF HOMO b energy: -16.990855 eV UHF LUMO b energy: 4.170574 eV UHF HOMOb-LUMOb gap : 21.161429 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 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-0.42176858 3.08345791 43 2.59639217 -0.73010249 0.00000000 0.00000000 0.00000000 44 -0.73010249 -2.59639217 0.00000000 0.00000000 0.00000000 45 0.00000000 0.00000000 -62.71230722 0.27376742 -11.99336774 46 0.74553806 -0.20964444 0.00000000 0.00000000 0.00000000 47 -0.20964444 -0.74553806 0.00000000 0.00000000 0.00000000 48 0.00000000 0.00000000 -0.52428826 0.66142737 -2.60257356 49 0.00000000 0.00000000 0.90243050 3.69077509 -3.59753005 50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 51 -2.24023425 0.62995129 0.00000000 0.00000000 0.00000000 52 0.00000000 0.00000000 0.90243050 3.69077509 -3.59753005 53 0.62995129 2.24023425 0.00000000 0.00000000 0.00000000 54 0.00000000 0.00000000 -0.42420744 2.82880542 -4.47327632 55 0.00000000 0.00000000 5.53075127 2.92525729 -2.76687042 56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 57 -1.84119640 0.51774231 0.00000000 0.00000000 0.00000000 58 0.00000000 0.00000000 5.53075127 2.92525729 -2.76687042 59 0.51774231 1.84119640 0.00000000 0.00000000 0.00000000 60 -0.00000000 -0.00000000 13.01006662 1.50599298 -0.16596220 61 -0.10152456 0.02854859 0.00000000 0.00000000 0.00000000 62 0.01276732 0.04540316 0.00000000 0.00000000 0.00000000 63 0.00000000 0.00000000 9.39337609 -0.16878381 1.04505847 64 -0.04540316 0.01276732 0.00000000 0.00000000 0.00000000 65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 66 1.77296758 -0.49855644 0.00000000 0.00000000 0.00000000 67 0.02854859 0.10152456 0.00000000 0.00000000 0.00000000 68 0.00000000 0.00000000 9.39337609 -0.16878381 1.04505847 69 -0.49855644 -1.77296758 0.00000000 0.00000000 0.00000000 70 -0.00000000 -0.00000000 20.47570082 1.24836924 3.02737183 --------------------------------------- UHF spin-up orbital energies --------------------------------------- 1 1 -0.62440242 2 0.15326575 3 0.20461599 4 0.46652375 5 0.46652375 6 0.52148844 7 0.76247064 8 0.77774821 9 0.77774821 10 1.03071794 11 1.06639975 12 1.39506584 13 1.70395123 14 1.70395123 15 1.96033579 16 1.96033579 17 2.09128975 18 2.21339600 19 2.21339600 20 2.57712475 21 2.57712475 22 2.59150832 23 2.59150832 24 2.68113340 25 2.89583754 26 3.29134309 27 3.39544928 28 3.39544928 29 3.47430757 30 4.21675648 31 4.21675648 32 4.61805062 33 5.09008611 34 5.09008611 35 5.21245761 36 5.70771411 37 5.70771411 38 6.48760760 39 6.48760760 40 6.88991561 41 6.88991561 42 7.29064017 43 7.29064017 44 7.34417677 45 7.38553210 46 7.38553210 47 7.55621605 48 7.81131453 49 7.81131453 50 7.95049581 51 7.95049581 52 8.58046829 53 8.58046829 54 8.87209400 55 9.45926381 56 9.87252190 57 9.87252190 58 9.91275932 59 9.91275932 60 9.91846809 61 9.95353786 62 9.95353786 63 10.32772540 64 13.20601933 65 13.46267970 66 13.76835781 67 13.76835781 68 17.23098394 69 26.82031701 70 28.28567125 --------------------------------------- UHF spin-down orbital energies --------------------------------------- 1 1 -0.62440242 2 0.15326575 3 0.20461599 4 0.46652375 5 0.46652375 6 0.52148844 7 0.76247064 8 0.77774821 9 0.77774821 10 1.03071794 11 1.06639975 12 1.39506584 13 1.70395123 14 1.70395123 15 1.96033579 16 1.96033579 17 2.09128975 18 2.21339600 19 2.21339600 20 2.57712475 21 2.57712475 22 2.59150832 23 2.59150832 24 2.68113340 25 2.89583754 26 3.29134309 27 3.39544928 28 3.39544928 29 3.47430757 30 4.21675648 31 4.21675648 32 4.61805062 33 5.09008611 34 5.09008611 35 5.21245761 36 5.70771411 37 5.70771411 38 6.48760760 39 6.48760760 40 6.88991561 41 6.88991561 42 7.29064017 43 7.29064017 44 7.34417677 45 7.38553210 46 7.38553210 47 7.55621605 48 7.81131453 49 7.81131453 50 7.95049581 51 7.95049581 52 8.58046829 53 8.58046829 54 8.87209400 55 9.45926381 56 9.87252190 57 9.87252190 58 9.91275932 59 9.91275932 60 9.91846809 61 9.95353786 62 9.95353786 63 10.32772540 64 13.20601933 65 13.46267970 66 13.76835781 67 13.76835781 68 17.23098394 69 26.82031701 70 28.28567125 Total CPU time for UHF = 2.734 seconds AO to MO transformation... Please be patient Total CPU time for AO to MO transformation = 15.772 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 | 0.777668 | 21.161429 | | 2 | 0.809761 | 22.034707 | | 3 | 0.829018 | 22.558740 | | 4 | 0.881576 | 23.988908 | | 5 | 1.090926 | 29.685613 | | 6 | 1.090926 | 29.685613 | | 7 | 1.145891 | 31.181279 | | 8 | 1.186285 | 32.280452 | | 9 | 1.186285 | 32.280452 | | 10 | 1.270899 | 34.582937 | | 11 | 1.386873 | 37.738738 | | 12 | 1.402151 | 38.154462 | | 13 | 1.402151 | 38.154462 | | 14 | 1.429463 | 38.897668 | | 15 | 1.429463 | 38.897668 | | 16 | 1.430156 | 38.916537 | | 17 | 1.655120 | 45.038119 | | 18 | 1.690802 | 46.009070 | | 19 | 1.700333 | 46.268411 | | 20 | 1.765738 | 48.048192 | ------------------------------------------------------------- *** 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| -16.990855 -16.990855| -0.328941 -0.328941| 0.954362 0.954362| -17.304784 -17.304784| | 2| 4.170574 4.170574| -0.210865 -0.210865| 0.993743 0.993743| 3.961028 3.961028| | 3| 5.567885 5.567885| -0.204950 -0.204950| 0.994334 0.994334| 5.364096 5.364096| | 4| 12.694758 12.694758| -0.534062 -0.534062| 0.987132 0.987132| 12.167568 12.167568| | 5| 12.694758 12.694758| -0.534062 -0.534062| 0.987132 0.987132| 12.167568 12.167568| | 6| 14.190423 14.190423| -0.678660 -0.678660| 0.980373 0.980373| 13.525083 13.525083| | 7| 20.747883 20.747883| -0.704158 -0.704158| 0.961349 0.961349| 20.070941 20.070941| | 8| 21.163607 21.163607| -0.552420 -0.552420| 0.980660 0.980660| 20.621871 20.621871| | 9| 21.163607 21.163607| -0.552420 -0.552420| 0.980660 0.980660| 20.621871 20.621871| | 10| 28.047264 28.047264| -1.255048 -1.255048| 0.812794 0.812794| 27.027168 27.027168| | 11| 29.018215 29.018215| -0.346283 -0.346283| 0.986622 0.986622| 28.676565 28.676565| | 12| 37.961675 37.961675| -7.994739 -7.994739| 0.040566 0.040566| 37.637357 37.637357| | 13| 46.366875 46.366875| -1.154768 -1.154768| 0.930378 0.930378| 45.292504 45.292504| | 14| 46.366875 46.366875| -1.154768 -1.154768| 0.930378 0.930378| 45.292504 45.292504| | 15| 53.343454 53.343454| -0.615503 -0.615503| 0.895855 0.895855| 52.792052 52.792052| | 16| 53.343454 53.343454| -0.615503 -0.615503| 0.895855 0.895855| 52.792052 52.792052| | 17| 56.906893 56.906893| -1.138887 -1.138887| 0.830112 0.830112| 55.961489 55.961489| | 18| 60.229573 60.229573| -1.349462 -1.349462| 0.754479 0.754479| 59.211432 59.211432| | 19| 60.229573 60.229573| -1.349462 -1.349462| 0.754479 0.754479| 59.211432 59.211432| | 20| 70.127136 70.127136| -1.171641 -1.171641| 0.914536 0.914536| 69.055628 69.055628| | 21| 70.127136 70.127136| -1.171641 -1.171641| 0.914536 0.914536| 69.055628 69.055628| | 22| 70.518533 70.518533| -0.461831 -0.461831| 0.235918 0.235918| 70.409579 70.409579| | 23| 70.518533 70.518533| -0.461831 -0.461831| 0.235918 0.235918| 70.409579 70.409579| | 24| 72.957356 72.957356| -1.602775 -1.602775| 0.857979 0.857979| 71.582209 71.582209| | 25| 78.799753 78.799753| 24.812262 24.812262| 0.007770 0.007770| 78.992541 78.992541| | 26| 89.562007 89.562007| -0.450302 -0.450302| 0.394532 0.394532| 89.384349 89.384349| | 27| 92.394881 92.394881| -3.731287 -3.731287| 0.060267 0.060267| 92.170006 92.170006| | 28| 92.394881 92.394881| -3.731287 -3.731287| 0.060267 0.060267| 92.170006 92.170006| | 29| 94.540724 94.540724| -4.386127 -4.386127| 0.188284 0.188284| 93.714885 93.714885| | 30| 114.743788 114.743788| -1.208678 -1.208678| 0.567006 0.567006| 114.058461 114.058461| | 31| 114.743788 114.743788| -1.208678 -1.208678| 0.567006 0.567006| 114.058461 114.058461| | 32| 125.663558 125.663558| 0.023248 0.023248| 0.349705 0.349705| 125.671688 125.671688| | 33| 138.508298 138.508298| 0.424589 0.424589| 0.111955 0.111955| 138.555833 138.555833| | 34| 138.508298 138.508298| 0.424589 0.424589| 0.111955 0.111955| 138.555833 138.555833| | 35| 141.838196 141.838196| -1.140159 -1.140159| 0.545062 0.545062| 141.216739 141.216739| | 36| 155.314812 155.314812| -0.470018 -0.470018| 0.914744 0.914744| 154.884866 154.884866| | 37| 155.314812 155.314812| -0.470018 -0.470018| 0.914744 0.914744| 154.884866 154.884866| | 38| 176.536795 176.536795| -2.129993 -2.129993| 0.749022 0.749022| 174.941383 174.941383| | 39| 176.536795 176.536795| -2.129993 -2.129993| 0.749022 0.749022| 174.941383 174.941383| | 40| 187.484153 187.484153| -4.188393 -4.188393| 0.311913 0.311913| 186.177740 186.177740| | 41| 187.484153 187.484153| -4.188393 -4.188393| 0.311913 0.311913| 186.177740 186.177740| | 42| 198.388424 198.388424| -1.697572 -1.697572| 0.895090 0.895090| 196.868944 196.868944| | 43| 198.388424 198.388424| -1.697572 -1.697572| 0.895090 0.895090| 196.868944 196.868944| | 44| 199.845229 199.845229| -5.836394 -5.836394| 0.092288 0.092288| 199.306599 199.306599| | 45| 200.970565 200.970565| -2.129460 -2.129460| 0.673121 0.673121| 199.537181 199.537181| | 46| 200.970565 200.970565| -2.129460 -2.129460| 0.673121 0.673121| 199.537181 199.537181| | 47| 205.615112 205.615112| 7.104331 7.104331| 0.030241 0.030241| 205.829955 205.829955| | 48| 212.556695 212.556695| -1.734730 -1.734730| 0.702294 0.702294| 211.338405 211.338405| | 49| 212.556695 212.556695| -1.734730 -1.734730| 0.702294 0.702294| 211.338405 211.338405| | 50| 216.344010 216.344010| -5.630539 -5.630539| 0.178674 0.178674| 215.337982 215.337982| | 51| 216.344010 216.344010| -5.630539 -5.630539| 0.178674 0.178674| 215.337982 215.337982| | 52| 233.486435 233.486435| 2.663869 2.663869| 0.105804 0.105804| 233.768282 233.768282| | 53| 233.486435 233.486435| 2.663869 2.663869| 0.105804 0.105804| 233.768282 233.768282| | 54| 241.421975 241.421975| -1.694684 -1.694684| 0.510098 0.510098| 240.557520 240.557520| | 55| 257.399679 257.399679| -2.378541 -2.378541| 0.777117 0.777117| 255.551273 255.551273| | 56| 268.645004 268.645004| 0.197177 0.197177| 0.276060 0.276060| 268.699437 268.699437| | 57| 268.645004 268.645004| 0.197177 0.197177| 0.276060 0.276060| 268.699437 268.699437| | 58| 269.739920 269.739920| -0.239808 -0.239808| 0.624225 0.624225| 269.590226 269.590226| | 59| 269.739920 269.739920| -0.239808 -0.239808| 0.624225 0.624225| 269.590226 269.590226| | 60| 269.895264 269.895264| -1.983820 -1.983820| 0.869901 0.869901| 268.169537 268.169537| | 61| 270.849561 270.849561| -4.820641 -4.820641| 0.106287 0.106287| 270.337190 270.337190| | 62| 270.849561 270.849561| -4.820641 -4.820641| 0.106287 0.106287| 270.337190 270.337190| | 63| 281.031723 281.031723| -2.450771 -2.450771| 0.390624 0.390624| 280.074392 280.074392| | 64| 359.354090 359.354090| -1.567694 -1.567694| 0.532649 0.532649| 358.519060 358.519060| | 65| 366.338174 366.338174| -1.227576 -1.227576| 0.576922 0.576922| 365.629959 365.629959| | 66| 374.656099 374.656099| -0.938970 -0.938970| 0.476957 0.476957| 374.208251 374.208251| | 67| 374.656099 374.656099| -0.938970 -0.938970| 0.476957 0.476957| 374.208251 374.208251| | 68| 468.878955 468.878955| 5.292432 5.292432| 0.035925 0.035925| 469.069086 469.069086| | 69| 729.817999 729.817999| -2.084225 -2.084225| 0.943690 0.943690| 727.851138 727.851138| | 70| 769.692319 769.692319| -0.861219 -0.861219| 0.686626 0.686626| 769.100984 769.100984| -------------------------------------------------------------------------------------------------------------------------------- UG0W0 HOMO energy: -17.304784 eV UG0W0 LUMO energy: 3.961028 eV UG0W0 HOMO-LUMO gap : 21.265812 eV -------------------------------------------------------------------------------------------------------------------------------- RPA@UG0W0 total energy : -1.185203 au RPA@UG0W0 correlation energy: -0.057721 au GM@UG0W0 total energy : -1.235500 au GM@UG0W0 correlation energy: -0.108019 au -------------------------------------------------------------------------------------------------------------------------------- ------------------------------------------------------------- BSE@UGW calculation: spin-conserved manifold ------------------------------------------------------------- | State | Excitation energy (au) | Excitation energy (eV) | ------------------------------------------------------------- | 1 | 0.444885 | 12.105937 | | 2 | 0.530238 | 14.428504 | | 3 | 0.535730 | 14.577957 | | 4 | 0.611208 | 16.631803 | | 5 | 0.652358 | 17.751568 | | 6 | 0.652358 | 17.751568 | | 7 | 0.752280 | 20.470581 | | 8 | 0.770327 | 20.961674 | | 9 | 0.770327 | 20.961674 | | 10 | 0.876226 | 23.843331 | | 11 | 1.003956 | 27.319037 | | 12 | 1.024549 | 27.879406 | | 13 | 1.024549 | 27.879406 | | 14 | 1.050749 | 28.592330 | | 15 | 1.055867 | 28.731614 | | 16 | 1.055867 | 28.731614 | | 17 | 1.209988 | 32.925447 | | 18 | 1.325424 | 36.066631 | | 19 | 1.360206 | 37.013089 | | 20 | 1.370570 | 37.295101 | ------------------------------------------------------------- --------------------------------------------------------------- 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 -0.000004 0.000000 0.000000 3 -0.000000 0.000000 -1.084220 1.175534 0.419846 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 0.730304 0.880335 0.000000 1.308334 0.671897 9 0.880335 -0.730304 0.000000 1.308334 0.671897 10 0.000000 -0.000000 -0.751799 0.565202 0.330163 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 0.015569 0.000242 0.000221 --------------------------------------------------------------- ------------------------------------------------------------- Excitation n. 1: 12.105937 eV f = 0.0000 = 2.0000 ------------------------------------------------------------- 1A -> 2A = 0.653001 1A -> 6A = 0.267370 1B -> 2B = -0.653001 1B -> 6B = -0.267370 ------------------------------------------------------------- Excitation n. 2: 14.428504 eV f = 0.0000 = 2.0000 ------------------------------------------------------------- 1A -> 3A = -0.698651 1B -> 3B = 0.698651 ------------------------------------------------------------- Excitation n. 3: 14.577957 eV f = 0.4198 = 0.0000 ------------------------------------------------------------- 1A -> 2A = -0.704553 1B -> 2B = -0.704553 ------------------------------------------------------------- Excitation n. 4: 16.631803 eV f = 0.0000 = 0.0000 ------------------------------------------------------------- 1A -> 3A = -0.706966 1B -> 3B = -0.706966 ------------------------------------------------------------- Excitation n. 5: 17.751568 eV f = 0.0000 = 2.0000 ------------------------------------------------------------- 1A -> 4A = 0.675562 1A -> 5A = -0.199574 1B -> 4B = -0.702286 ------------------------------------------------------------- Excitation n. 6: 17.751568 eV f = 0.0000 = 2.0000 ------------------------------------------------------------- 1A -> 4A = -0.199574 1A -> 5A = -0.675562 1B -> 5B = -0.702286 ------------------------------------------------------------- Excitation n. 7: 20.470581 eV f = 0.0000 = 2.0000 ------------------------------------------------------------- 1A -> 2A = 0.271234 1A -> 6A = -0.645333 1B -> 2B = -0.271234 1B -> 6B = 0.645333 ------------------------------------------------------------- Excitation n. 8: 20.961674 eV f = 0.6719 = 0.0000 ------------------------------------------------------------- 1A -> 4A = -0.524266 1A -> 5A = 0.474441 1B -> 4B = -0.659129 1B -> 5B = -0.255926 ------------------------------------------------------------- Excitation n. 9: 20.961674 eV f = 0.6719 = 0.0000 ------------------------------------------------------------- 1A -> 4A = 0.474441 1A -> 5A = 0.524266 1B -> 4B = 0.255926 1B -> 5B = -0.659129 ------------------------------------------------------------- Excitation n. 10: 23.843331 eV f = 0.3302 = 0.0000 ------------------------------------------------------------- 1A -> 6A = -0.704780 1B -> 6B = -0.704780 ------------------------------------------------------------- Excitation n. 11: 27.319037 eV f = 0.0000 = 2.0000 ------------------------------------------------------------- 1A -> 7A = -0.702662 1B -> 7B = 0.702662 ------------------------------------------------------------- Excitation n. 12: 27.879406 eV f = 0.0000 = 2.0000 ------------------------------------------------------------- 1A -> 8A = 0.705083 1B -> 8B = -0.705593 ------------------------------------------------------------- Excitation n. 13: 27.879406 eV f = 0.0000 = 2.0000 ------------------------------------------------------------- 1A -> 9A = 0.705083 1B -> 9B = -0.705593 ------------------------------------------------------------- Excitation n. 14: 28.592330 eV f = 0.0000 = 0.0000 ------------------------------------------------------------- 1A -> 7A = 0.700839 1B -> 7B = 0.700839 ------------------------------------------------------------- Excitation n. 15: 28.731614 eV f = 0.0000 = 0.0000 ------------------------------------------------------------- 1A -> 8A = 0.686569 1A -> 9A = -0.167759 1B -> 8B = 0.698527 1B -> 9B = -0.107615 ------------------------------------------------------------- Excitation n. 16: 28.731614 eV f = 0.0000 = 0.0000 ------------------------------------------------------------- 1A -> 8A = 0.167759 1A -> 9A = 0.686569 1B -> 8B = 0.107615 1B -> 9B = 0.698527 ------------------------------------------------------------- Excitation n. 17: 32.925447 eV f = 0.0000 = 2.0000 ------------------------------------------------------------- 1A -> 10A = 0.699954 1B -> 10B = 0.699954 ------------------------------------------------------------- Excitation n. 18: 36.066631 eV f = 0.0000 = 0.0000 ------------------------------------------------------------- 1A -> 10A = 0.701000 1B -> 10B = -0.701000 ------------------------------------------------------------- Excitation n. 19: 37.013089 eV f = 0.0000 = 2.0000 ------------------------------------------------------------- 1A -> 11A = -0.706543 1B -> 11B = -0.706543 ------------------------------------------------------------- Excitation n. 20: 37.295101 eV f = 0.0002 = -.0000 ------------------------------------------------------------- 1A -> 11A = -0.706710 1B -> 11B = 0.706710 Thomas-Reiche-Kuhn sum rule = 2.094024 ------------------------------------------------------------------------------- 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 = -1.1274819193 ------------------------------------------------------------------------------- Total CPU time for G0W0 = 0.559 seconds Total CPU time for QuAcK = 20.291 seconds