210 significant shell pairs computed in 0.000095 seconds 0 Computed Electron repulsion integrals Integrals in parallel in 3.500622 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 4.4408563948 ------------------ Nuclear repulsion energy = 0.2251817918 ------------------ Gaussian basis set ------------------ Atom n. 1 number of shells 10 ------------------ s-type shell with K = 6 Exponents Contraction 82.6400000000 0.0020060000 12.4100000000 0.0153430000 2.8240000000 0.0755790000 0.7977000000 0.2568750000 0.2581000000 0.4973680000 0.0898900000 0.2961330000 s-type shell with K = 1 Exponents Contraction 0.7977000000 1.0000000000 s-type shell with K = 1 Exponents Contraction 0.2581000000 1.0000000000 s-type shell with K = 1 Exponents Contraction 0.0898900000 1.0000000000 p-type shell with K = 1 Exponents Contraction 2.2920000000 1.0000000000 p-type shell with K = 1 Exponents Contraction 0.8380000000 1.0000000000 p-type shell with K = 1 Exponents Contraction 0.2920000000 1.0000000000 d-type shell with K = 1 Exponents Contraction 2.0620000000 1.0000000000 d-type shell with K = 1 Exponents Contraction 0.6620000000 1.0000000000 f-type shell with K = 1 Exponents Contraction 1.3970000000 1.0000000000 ------------------ Atom n. 2 number of shells 10 ------------------ s-type shell with K = 6 Exponents Contraction 82.6400000000 0.0020060000 12.4100000000 0.0153430000 2.8240000000 0.0755790000 0.7977000000 0.2568750000 0.2581000000 0.4973680000 0.0898900000 0.2961330000 s-type shell with K = 1 Exponents Contraction 0.7977000000 1.0000000000 s-type shell with K = 1 Exponents Contraction 0.2581000000 1.0000000000 s-type shell with K = 1 Exponents Contraction 0.0898900000 1.0000000000 p-type shell with K = 1 Exponents Contraction 2.2920000000 1.0000000000 p-type shell with K = 1 Exponents Contraction 0.8380000000 1.0000000000 p-type shell with K = 1 Exponents Contraction 0.2920000000 1.0000000000 d-type shell with K = 1 Exponents Contraction 2.0620000000 1.0000000000 d-type shell with K = 1 Exponents Contraction 0.6620000000 1.0000000000 f-type shell with K = 1 Exponents Contraction 1.3970000000 1.0000000000 ------------------ Number of shells 20 ------------------ ------------------ Number of basis functions 70 ------------------ Scaling integrals by 1.0000000000000000 Total CPU time for reading integrals = 1.134 seconds Lowdin orthogonalization ************************************************ * Unrestricted Hartree-Fock calculation * ************************************************ ---------------------------------------------------------- | # | E(UHF) | Ex(UHF) | Conv | ---------------------------------------------------------- | 1 | -0.9830691782 | -0.6387038807 | 1.000000 | | 2 | -0.9943850228 | -0.6354902067 | 0.021072 | | 3 | -0.9957306420 | -0.6338111329 | 0.007874 | | 4 | -0.9959028498 | -0.6331372523 | 0.002918 | | 5 | -0.9959257040 | -0.6328764427 | 0.001076 | | 6 | -0.9959287916 | -0.6327758737 | 0.000396 | | 7 | -0.9959292127 | -0.6327370647 | 0.000146 | | 8 | -0.9959292705 | -0.6327220760 | 0.000054 | | 9 | -0.9959292785 | -0.6327162843 | 0.000020 | | 10 | -0.9959292796 | -0.6327140458 | 0.000007 | | 11 | -0.9959292797 | -0.6327131805 | 0.000003 | | 12 | -0.9959292797 | -0.6327128460 | 0.000001 | | 13 | -0.9959292798 | -0.6327127167 | 0.000000 | | 14 | -0.9959292798 | -0.6327126667 | 0.000000 | | 15 | -0.9959292798 | -0.6327126473 | 0.000000 | ---------------------------------------------------------- ------------------------------------------------- Summary ------------------------------------------------- One-electron energy: -1.4407761356 au One-electron a energy: -1.4407761356 au One-electron b energy: 0.0000000000 au Kinetic energy: 1.0218265523 au Kinetic a energy: 1.0218265523 au Kinetic b energy: 0.0000000000 au Potential energy: -2.4626026879 au Potential a energy: -2.4626026879 au Potential b energy: 0.0000000000 au ------------------------------------------------- Two-electron energy: 0.2196650641 au Two-electron aa energy: 0.2196650641 au Two-electron ab energy: 0.0000000000 au Two-electron bb energy: 0.0000000000 au Hartree energy: 0.8523777114 au Hartree aa energy: 0.8523777114 au Hartree ab energy: 0.0000000000 au Hartree bb energy: 0.0000000000 au Exchange energy: -0.6327126473 au Exchange a energy: -0.6327126473 au Exchange b energy: 0.0000000000 au ------------------------------------------------- Electronic energy: -1.2211110715 au Nuclear repulsion: 0.2251817918 au UHF energy: -0.9959292798 au ------------------------------------------------- UHF HOMO a energy: -12.702793 eV UHF LUMO a energy: 6.647493 eV UHF HOMOa-LUMOa gap: 19.350286 eV ------------------------------------------------- UHF HOMO b energy: 0.000000 eV UHF LUMO b energy: 0.564945 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 -0.000000 0.000000 ------------------------------------------------- ----------------------------------------- UHF spin-up orbital coefficients ----------------------------------------- 1 2 3 4 5 1 0.69210149 -0.74648428 0.05988056 -0.06842722 -0.13197043 2 -0.00479073 0.00265321 0.17626097 -0.18576356 0.00858359 3 -0.00454687 0.00016238 -1.89016404 1.90814504 -0.08560292 4 -0.02484368 -0.02371648 1.28038027 -1.81717714 0.08760864 5 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 6 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 7 -0.00031443 -0.00007078 -0.04925177 -0.00622030 0.39441935 8 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 9 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 10 0.00301267 0.00262593 0.18070552 0.03182091 -1.41197943 11 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 12 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 13 0.00384777 0.00431413 -0.12973991 -0.01532985 0.87095259 14 0.00053170 -0.00050920 0.01721186 -0.01704112 -0.00141106 15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 16 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 17 0.00053170 -0.00050920 0.01721186 -0.01704112 -0.00141106 18 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 19 0.00038166 -0.00049719 0.01792324 -0.01490034 0.00293434 20 -0.00036231 -0.00091118 0.20119061 -0.19440533 0.01303032 21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 22 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 23 -0.00036231 -0.00091118 0.20119061 -0.19440533 0.01303032 24 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 25 0.00125089 0.00006444 0.19161471 -0.20696266 0.00533160 26 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 27 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 28 -0.00042015 -0.00023056 -0.03277879 -0.00501119 0.25792502 29 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 31 0.00000000 0.00000000 0.00000000 0.00000000 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0.00000000 0.00000000 62 -0.86528717 -1.37970436 0.00000000 0.00000000 0.00000000 63 0.00000000 0.00000000 1.74633869 -0.06589695 -0.01472398 64 -1.37970436 0.86528717 0.00000000 0.00000000 0.00000000 65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 66 -1.38769961 0.87030142 0.00000000 0.00000000 0.00000000 67 -1.93484093 -3.08511273 0.00000000 0.00000000 0.00000000 68 0.00000000 0.00000000 1.74633869 -0.06589695 -0.01472398 69 -0.87030142 -1.38769961 0.00000000 0.00000000 0.00000000 70 0.00000000 0.00000000 3.91851950 -0.12949101 -0.00080150 --------------------------------------- UHF spin-up orbital energies --------------------------------------- 1 1 -0.53462695 2 -0.46681905 3 0.24429086 4 0.25820391 5 0.41768632 6 0.43017674 7 0.43017674 8 0.53212967 9 0.53212967 10 0.74570918 11 1.08410945 12 1.17376053 13 1.79102419 14 1.79102419 15 1.84628961 16 1.84628961 17 1.87083090 18 1.92621307 19 1.96253939 20 2.02054686 21 2.02054686 22 2.06135266 23 2.06135266 24 2.07547081 25 2.07547081 26 2.16951572 27 2.16951572 28 2.57544255 29 3.08897147 30 3.09401249 31 4.41948996 32 4.41948996 33 4.43993824 34 4.46225273 35 4.46225273 36 4.62947205 37 6.05048522 38 6.05398883 39 6.05398883 40 6.05559032 41 6.05559032 42 6.05644634 43 6.05644634 44 6.05648805 45 6.05648805 46 6.05660329 47 6.05660329 48 6.06413688 49 6.06413688 50 6.10975341 51 8.03653708 52 8.08172906 53 8.08172906 54 8.11857049 55 8.11857049 56 8.12788695 57 8.12788695 58 8.18183716 59 8.18183716 60 8.45937196 61 9.65315251 62 9.66063949 63 9.67567551 64 9.69554043 65 9.69554043 66 9.71969126 67 9.71969126 68 9.84507685 69 22.39147760 70 22.79659631 --------------------------------------- UHF spin-down orbital energies --------------------------------------- 1 1 0.02076135 2 0.09188661 3 0.34411639 4 0.36772957 5 0.49660275 6 0.49660275 7 0.50804941 8 0.60009149 9 0.60009149 10 0.80940662 11 1.18891774 12 1.26267890 13 1.86199525 14 1.86199525 15 1.91341868 16 1.91341868 17 1.93952152 18 1.97855301 19 2.02422025 20 2.06714539 21 2.06714539 22 2.10660932 23 2.10660932 24 2.12060647 25 2.12060647 26 2.21507633 27 2.21507633 28 2.61993113 29 3.16305197 30 3.16990026 31 4.46855635 32 4.46855635 33 4.48720327 34 4.51067688 35 4.51067688 36 4.67698291 37 6.08281277 38 6.08621341 39 6.08621341 40 6.08769194 41 6.08769194 42 6.08852146 43 6.08852146 44 6.08856118 45 6.08856118 46 6.08865719 47 6.08865719 48 6.09610905 49 6.09610905 50 6.14156594 51 8.08201874 52 8.12685958 53 8.12685958 54 8.16337007 55 8.16337007 56 8.17260142 57 8.17260142 58 8.22616000 59 8.22616000 60 8.50189177 61 9.70234390 62 9.72313027 63 9.73311112 64 9.73930464 65 9.73930464 66 9.76317793 67 9.76317793 68 9.88744661 69 22.40379944 70 22.80896440 Total CPU time for UHF = 1.235 seconds AO to MO transformation... Please be patient Total CPU time for AO to MO transformation = 14.841 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 | 0.728580 | 19.825685 | | 2 | 0.740900 | 20.160907 | | 3 | 0.810540 | 22.055916 | | 4 | 0.816399 | 22.215345 | | 5 | 0.918952 | 25.005970 | | 6 | 0.919037 | 25.008259 | | 7 | 0.919037 | 25.008259 | | 8 | 0.979399 | 26.650795 | | 9 | 0.979399 | 26.650795 | | 10 | 0.994424 | 27.059643 | | 11 | 1.057925 | 28.787598 | | 12 | 1.057925 | 28.787598 | | 13 | 1.099772 | 29.926331 | | 14 | 1.099772 | 29.926331 | | 15 | 1.251262 | 34.048560 | | 16 | 1.308155 | 35.596701 | | 17 | 1.587583 | 43.200323 | | 18 | 1.630454 | 44.366907 | | 19 | 1.706920 | 46.447670 | | 20 | 1.751324 | 47.655953 | ------------------------------------------------------------- *** 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| -14.547940 0.564945| 0.093318 -0.828437| 0.962094 0.980881| -14.458160 -0.247654| | 2| -12.702793 2.500362| 0.006152 -0.802194| 0.964495 0.981187| -12.696860 1.713259| | 3| 6.647493 9.363884| -0.156770 -0.865968| 0.994161 0.973526| 6.491639 8.520842| | 4| 7.026086 10.006431| -0.135926 -1.050231| 0.994861 0.967676| 6.890859 8.990148| | 5| 11.365824 13.513249| -0.400293 -0.582596| 0.986778 0.979190| 10.970823 12.942777| | 6| 11.705705 13.513249| -0.305419 -0.582596| 0.989972 0.979190| 11.403349 12.942777| | 7| 11.705705 13.824729| -0.305419 -0.795996| 0.989972 0.971578| 11.403349 13.051356| | 8| 14.479986 16.329321| -0.342427 -0.651549| 0.988873 0.973761| 14.141369 15.694868| | 9| 14.479986 16.329321| -0.342427 -0.651549| 0.988873 0.973761| 14.141369 15.694868| | 10| 20.291780 22.025076| -0.466512 -0.932327| 0.982449 0.816893| 19.833457 21.263465| | 11| 29.500121 32.352099| 0.120712 2.423523| 0.267998 0.058365| 29.532471 32.493548| | 12| 31.939651 34.359243| -0.436019 -0.910240| 0.487900 0.641023| 31.726917 33.775758| | 13| 48.736251 50.667472| -0.788696 -0.949538| 0.919730 0.901541| 48.010863 49.811423| | 14| 48.736251 50.667472| -0.788696 -0.949538| 0.919730 0.901541| 48.010863 49.811423| | 15| 50.240099 52.066774| -0.757363 -0.918580| 0.861163 0.836709| 49.587886 51.298190| | 16| 50.240099 52.066774| -0.757363 -0.918580| 0.861163 0.836709| 49.587886 51.298190| | 17| 50.907902 52.777069| -0.959289 -1.080073| 0.855481 0.779289| 50.087248 51.935379| | 18| 52.414927 53.839170| -0.717637 -0.833657| 0.795255 0.624010| 51.844224 53.318959| | 19| 53.403417 55.081839| -0.690065 -0.829723| 0.830270 0.779092| 52.830476 54.435408| | 20| 54.981881 56.249891| -0.395373 -0.484566| 0.905128 0.897229| 54.624017 55.815124| | 21| 54.981881 56.249891| -0.395373 -0.484566| 0.905128 0.897229| 54.624017 55.815124| | 22| 56.092263 57.323759| -0.567667 -0.667480| 0.953424 0.948451| 55.551035 56.690687| | 23| 56.092263 57.323759| -0.567667 -0.667480| 0.953424 0.948451| 55.551035 56.690687| | 24| 56.476437 57.704641| -0.574807 -0.675273| 0.952116 0.946957| 55.929155 57.065186| | 25| 56.476437 57.704641| -0.574807 -0.675273| 0.952116 0.946957| 55.929155 57.065186| | 26| 59.035530 60.275297| -0.799609 -0.909280| 0.725233 0.864357| 58.455627 59.489354| | 27| 59.035530 60.275297| -0.799609 -0.909280| 0.725233 0.864357| 58.455627 59.489354| | 28| 70.081361 71.291957| -1.637068 -0.780282| 0.772931 0.204111| 68.816020 71.132693| | 29| 84.055195 86.071028| -0.220675 -0.491750| 0.594673 0.383211| 83.923965 85.882584| | 30| 84.192368 86.257380| -0.021473 -0.382875| 0.408416 0.596784| 84.183598 86.028886| | 31| 120.260447 121.595612| -0.576915 -0.653954| 0.847079 0.855185| 119.771755 121.036360| | 32| 120.260447 121.595612| -0.576915 -0.653954| 0.847079 0.855185| 119.771755 121.036360| | 33| 120.816873 122.103020| 0.000258 0.722535| 0.449136 0.165942| 120.816989 122.222920| | 34| 121.424082 122.741770| -0.695817 -0.735349| 0.805903 0.807473| 120.863320 122.147996| | 35| 121.424082 122.741770| -0.695817 -0.735349| 0.805903 0.807473| 120.863320 122.147996| | 36| 125.974351 127.267187| -0.765147 -0.836146| 0.923136 0.912224| 125.268016 126.504435| | 37| 164.642089 165.521766| -0.694267 -0.727557| 0.954847 0.954206| 163.979170 164.827527| | 38| 164.737427 165.614302| -0.724674 -0.801966| 0.842767 0.916225| 164.126695 164.879521| | 39| 164.737427 165.614302| -0.724674 -0.801966| 0.842767 0.916225| 164.126695 164.879521| | 40| 164.781006 165.654535| -0.777424 -0.816393| 0.959368 0.957159| 164.035170 164.873117| | 41| 164.781006 165.654535| -0.777424 -0.816393| 0.959368 0.957159| 164.035170 164.873117| | 42| 164.804299 165.677108| -0.776984 -0.816338| 0.959969 0.957778| 164.058419 164.895237| | 43| 164.804299 165.677108| -0.776984 -0.816338| 0.959969 0.957778| 164.058419 164.895237| | 44| 164.805434 165.678188| -0.776932 -0.816281| 0.959963 0.957773| 164.059609 164.896377| | 45| 164.805434 165.678188| -0.776932 -0.816281| 0.959963 0.957773| 164.059609 164.896377| | 46| 164.808570 165.680801| -0.778687 -0.817567| 0.959263 0.957064| 164.061604 164.898337| | 47| 164.808570 165.680801| -0.778687 -0.817567| 0.959263 0.957064| 164.061604 164.898337| | 48| 165.013570 165.883577| -0.762475 -0.798779| 0.954746 0.952545| 164.285600 165.122704| | 49| 165.013570 165.883577| -0.762475 -0.798779| 0.954746 0.952545| 164.285600 165.122704| | 50| 166.254859 167.120522| -0.811090 -0.844194| 0.949006 0.948184| 165.485129 166.320070| | 51| 218.685313 219.922932| -1.708806 -1.787769| 0.885389 0.878045| 217.172354 218.353191| | 52| 219.915049 221.143113| -2.018837 -2.093863| 0.829451 0.868834| 218.240523 219.323893| | 53| 219.915049 221.143113| -2.018837 -2.093863| 0.829451 0.868834| 218.240523 219.323893| | 54| 220.917555 222.136614| -2.196886 -2.292869| 0.869127 0.862282| 219.008182 220.159515| | 55| 220.917555 222.136614| -2.196886 -2.292869| 0.869127 0.862282| 219.008182 220.159515| | 56| 221.171069 222.387812| -2.230618 -2.328375| 0.865043 0.857841| 219.241489 220.390437| | 57| 221.171069 222.387812| -2.230618 -2.328375| 0.865043 0.857841| 219.241489 220.390437| | 58| 222.639129 223.845215| -2.351886 -2.455421| 0.838684 0.825187| 220.666640 221.819033| | 59| 222.639129 223.845215| -2.351886 -2.455421| 0.838684 0.825187| 220.666640 221.819033| | 60| 230.191236 231.348259| -2.771093 -6.702959| 0.062469 0.036361| 230.018128 231.104535| | 61| 262.675659 264.014225| -2.059743 -1.792370| 0.897141 0.913463| 260.827781 262.376961| | 62| 262.879390 264.579851| -2.707816 -2.877479| 0.807479 0.808324| 260.692885 262.253917| | 63| 263.288541 264.851444| -2.273858 -2.753791| 0.838393 0.849673| 261.382155 262.511623| | 64| 263.829093 265.019978| -1.674683 -1.741097| 0.916416 0.915771| 262.294387 263.425533| | 65| 263.829093 265.019978| -1.674683 -1.741097| 0.916416 0.915771| 262.294387 263.425533| | 66| 264.486271 265.669603| -1.730414 -1.768646| 0.855957 0.815125| 263.005112 264.227936| | 67| 264.486271 265.669603| -1.730414 -1.768646| 0.855957 0.815125| 263.005112 264.227936| | 68| 267.898186 269.051126| -1.873843 -1.950064| 0.908773 0.903200| 266.195289 267.289829| | 69| 609.303141 609.638435| -0.876470 -0.879651| 0.971919 0.971704| 608.451283 608.783674| | 70| 620.326982 620.663535| -1.376555 -1.387372| 0.926174 0.923453| 619.052054 619.382362| -------------------------------------------------------------------------------------------------------------------------------- UG0W0 HOMO energy: 0.000000 eV UG0W0 LUMO energy: -0.247654 eV UG0W0 HOMO-LUMO gap : -0.247654 eV -------------------------------------------------------------------------------------------------------------------------------- RPA@UG0W0 total energy : -1.024610 au RPA@UG0W0 correlation energy: -0.028680 au GM@UG0W0 total energy : -1.050804 au GM@UG0W0 correlation energy: -0.054875 au -------------------------------------------------------------------------------------------------------------------------------- ------------------------------------------------------------- BSE@UGW calculation: spin-flip manifold ------------------------------------------------------------- | State | Excitation energy (au) | Excitation energy (eV) | ------------------------------------------------------------- | 1 | 0.012163 | 0.330983 | | 2 | 0.024522 | 0.667274 | | 3 | 0.310265 | 8.442752 | | 4 | 0.325874 | 8.867495 | | 5 | 0.449924 | 12.243062 | | 6 | 0.451548 | 12.287250 | | 7 | 0.573916 | 15.617051 | | 8 | 0.573916 | 15.617051 | | 9 | 0.597867 | 16.268796 | | 10 | 0.597867 | 16.268796 | | 11 | 0.598743 | 16.292618 | | 12 | 0.624444 | 16.991997 | | 13 | 0.638840 | 17.383734 | | 14 | 0.653237 | 17.775493 | | 15 | 0.816544 | 22.219305 | | 16 | 0.816544 | 22.219305 | | 17 | 0.844639 | 22.983805 | | 18 | 0.844639 | 22.983805 | | 19 | 0.955713 | 26.006288 | | 20 | 1.012382 | 27.548316 | ------------------------------------------------------------- ------------------------------------------------------------- Excitation n. 1: 0.330983 eV f = 0.0000 = 0.0059 ------------------------------------------------------------- 1A -> 2B = -0.478351 1A -> 4B = -0.254323 2A -> 1B = -0.788214 2A -> 3B = 0.270198 ------------------------------------------------------------- Excitation n. 2: 0.667274 eV f = 0.0000 = 1.9965 ------------------------------------------------------------- 1A -> 1B = 0.664174 1A -> 3B = -0.248392 2A -> 2B = 0.625589 2A -> 4B = 0.306506 ------------------------------------------------------------- Excitation n. 3: 8.442752 eV f = 0.0000 = 0.1763 ------------------------------------------------------------- 1A -> 1B = -0.691891 1A -> 7B = 0.152279 2A -> 2B = 0.696128 ------------------------------------------------------------- Excitation n. 4: 8.867495 eV f = 0.0000 = 0.2051 ------------------------------------------------------------- 1A -> 2B = 0.751087 1A -> 4B = 0.217475 2A -> 1B = -0.584078 2A -> 3B = -0.105360 2A -> 7B = 0.182561 ------------------------------------------------------------- Excitation n. 5: 12.243062 eV f = 0.0000 = 0.9718 ------------------------------------------------------------- 1A -> 2B = -0.371423 1A -> 4B = 0.445761 2A -> 1B = -0.189818 2A -> 3B = -0.775811 ------------------------------------------------------------- Excitation n. 6: 12.287250 eV f = 0.0000 = 0.9974 ------------------------------------------------------------- 1A -> 1B = 0.265496 1A -> 3B = 0.553655 2A -> 2B = 0.303973 2A -> 4B = -0.713362 ------------------------------------------------------------- Excitation n. 7: 15.617051 eV f = 0.0000 = 1.0000 ------------------------------------------------------------- 1A -> 8B = -0.310205 1A -> 9B = 0.316145 2A -> 5B = 0.746867 2A -> 6B = -0.491364 ------------------------------------------------------------- Excitation n. 8: 15.617051 eV f = 0.0000 = 1.0000 ------------------------------------------------------------- 1A -> 8B = -0.316145 1A -> 9B = -0.310205 2A -> 5B = 0.491364 2A -> 6B = 0.746867 ------------------------------------------------------------- Excitation n. 9: 16.268796 eV f = 0.0000 = 1.0000 ------------------------------------------------------------- 1A -> 5B = 0.603087 1A -> 6B = 0.471830 2A -> 8B = -0.575193 2A -> 9B = -0.278501 ------------------------------------------------------------- Excitation n. 10: 16.268796 eV f = 0.0000 = 1.0000 ------------------------------------------------------------- 1A -> 5B = -0.471830 1A -> 6B = 0.603087 2A -> 8B = 0.278501 2A -> 9B = -0.575193 ------------------------------------------------------------- Excitation n. 11: 16.292618 eV f = 0.0000 = 0.9638 ------------------------------------------------------------- 1A -> 2B = -0.232478 1A -> 4B = 0.110462 1A -> 10B = 0.221501 2A -> 7B = 0.935564 ------------------------------------------------------------- Excitation n. 12: 16.991997 eV f = 0.0000 = 0.9617 ------------------------------------------------------------- 1A -> 3B = 0.696822 1A -> 7B = 0.427255 2A -> 2B = -0.135647 2A -> 4B = 0.538384 2A -> 10B = 0.111673 ------------------------------------------------------------- Excitation n. 13: 17.383734 eV f = 0.0000 = 0.8700 ------------------------------------------------------------- 1A -> 2B = 0.120231 1A -> 4B = -0.808889 2A -> 3B = -0.549633 2A -> 7B = 0.135056 ------------------------------------------------------------- Excitation n. 14: 17.775493 eV f = 0.0000 = 0.8836 ------------------------------------------------------------- 1A -> 3B = 0.364079 1A -> 7B = -0.826196 2A -> 2B = 0.112534 2A -> 4B = 0.281582 2A -> 10B = -0.296991 ------------------------------------------------------------- Excitation n. 15: 22.219305 eV f = 0.0000 = 1.0000 ------------------------------------------------------------- 1A -> 5B = -0.466941 1A -> 6B = -0.439990 2A -> 8B = -0.656311 2A -> 9B = -0.395840 ------------------------------------------------------------- Excitation n. 16: 22.219305 eV f = 0.0000 = 1.0000 ------------------------------------------------------------- 1A -> 5B = 0.439990 1A -> 6B = -0.466941 2A -> 8B = 0.395840 2A -> 9B = -0.656311 ------------------------------------------------------------- Excitation n. 17: 22.983805 eV f = 0.0000 = 1.0000 ------------------------------------------------------------- 1A -> 8B = -0.863467 1A -> 9B = -0.231622 2A -> 5B = -0.396505 2A -> 6B = -0.203936 ------------------------------------------------------------- Excitation n. 18: 22.983805 eV f = 0.0000 = 1.0000 ------------------------------------------------------------- 1A -> 8B = -0.231622 1A -> 9B = 0.863467 2A -> 5B = -0.203936 2A -> 6B = 0.396505 ------------------------------------------------------------- Excitation n. 19: 26.006288 eV f = 0.0000 = 0.9972 ------------------------------------------------------------- 1A -> 7B = -0.313258 1A -> 11B = 0.102579 2A -> 10B = 0.937441 ------------------------------------------------------------- Excitation n. 20: 27.548316 eV f = 0.0000 = 0.9974 ------------------------------------------------------------- 1A -> 10B = -0.957160 2A -> 7B = 0.230941 2A -> 11B = -0.122567 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 = -0.9959292798 ------------------------------------------------------------------------------- Total CPU time for G0W0 = 0.501 seconds Total CPU time for QuAcK = 17.712 seconds