210 significant shell pairs computed in 0.000097 seconds 0 Computed Electron repulsion integrals Integrals in parallel in 3.678872 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 2.4566439631 ------------------ Nuclear repulsion energy = 0.4070593928 ------------------ 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 = 1.217 seconds Lowdin orthogonalization ************************************************ * Unrestricted Hartree-Fock calculation * ************************************************ ---------------------------------------------------------- | # | E(UHF) | Ex(UHF) | Conv | ---------------------------------------------------------- | 1 | -1.0037232466 | -0.5996547170 | 1.000000 | | 2 | -1.0420860342 | -0.5358135366 | 0.014676 | | 3 | -1.0438698610 | -0.5226856219 | 0.004716 | | 4 | -1.0440202408 | -0.5203246752 | 0.003087 | | 5 | -1.0440877457 | -0.5203402836 | 0.002886 | | 6 | -1.0441519738 | -0.5209243527 | 0.002887 | | 7 | -1.0442172248 | -0.5216710455 | 0.002924 | | 8 | -1.0442833506 | -0.5224836771 | 0.002942 | | 9 | -1.0443498817 | -0.5233364214 | 0.002947 | | 10 | -1.0444163013 | -0.5242200380 | 0.002938 | | 11 | -1.0444820770 | -0.5251289981 | 0.002918 | | 12 | -1.0445466774 | -0.5260583586 | 0.002885 | | 13 | -1.0446095890 | -0.5270030349 | 0.002841 | | 14 | -1.0446703314 | -0.5279576901 | 0.002785 | | 15 | -1.0447284726 | -0.5289167957 | 0.002719 | | 16 | -1.0447836411 | -0.5298747428 | 0.002642 | | 17 | -1.0448355359 | -0.5308259686 | 0.002556 | | 18 | -1.0448839317 | -0.5317650825 | 0.002463 | | 19 | -1.0449286819 | -0.5326869851 | 0.002363 | | 20 | -1.0449697172 | -0.5335869723 | 0.002258 | | 21 | -1.0450070405 | -0.5344608217 | 0.002148 | | 22 | -1.0450407206 | -0.5353048568 | 0.002036 | | 23 | -1.0450708819 | -0.5361159895 | 0.001923 | | 24 | -1.0450976950 | -0.5368917398 | 0.001810 | | 25 | -1.0451213651 | -0.5376302347 | 0.001697 | | 26 | -1.0451421218 | -0.5383301885 | 0.001586 | | 27 | -1.0451602093 | -0.5389908689 | 0.001478 | | 28 | -1.0451758772 | -0.5396120500 | 0.001374 | | 29 | -1.0451893733 | -0.5401939584 | 0.001273 | | 30 | -1.0452009380 | -0.5407372139 | 0.001177 | | 31 | -1.0452107992 | -0.5412427684 | 0.001085 | | 32 | -1.0452191698 | -0.5417118460 | 0.000999 | | 33 | -1.0452262451 | -0.5421458853 | 0.000917 | | 34 | -1.0452322023 | -0.5425464861 | 0.000841 | | 35 | -1.0452372000 | -0.5429153610 | 0.000769 | | 36 | -1.0452413788 | -0.5432542932 | 0.000703 | | 37 | -1.0452448624 | -0.5435650994 | 0.000641 | | 38 | -1.0452477582 | -0.5438495988 | 0.000584 | | 39 | -1.0452501593 | -0.5441095881 | 0.000531 | | 40 | -1.0452521456 | -0.5443468206 | 0.000483 | | 41 | -1.0452537853 | -0.5445629906 | 0.000439 | | 42 | -1.0452551361 | -0.5447597215 | 0.000398 | | 43 | -1.0452562471 | -0.5449385575 | 0.000361 | | 44 | -1.0452571593 | -0.5451009583 | 0.000327 | | 45 | -1.0452579072 | -0.5452482958 | 0.000296 | | 46 | -1.0452585196 | -0.5453818533 | 0.000267 | | 47 | -1.0452590204 | -0.5455028263 | 0.000242 | | 48 | -1.0452594296 | -0.5456123241 | 0.000218 | | 49 | -1.0452597635 | -0.5457113724 | 0.000197 | | 50 | -1.0452600358 | -0.5458009174 | 0.000178 | | 51 | -1.0452602577 | -0.5458818290 | 0.000161 | | 52 | -1.0452604383 | -0.5459549055 | 0.000145 | | 53 | -1.0452605853 | -0.5460208778 | 0.000131 | | 54 | -1.0452607048 | -0.5460804139 | 0.000118 | | 55 | -1.0452608019 | -0.5461341232 | 0.000106 | | 56 | -1.0452608808 | -0.5461825611 | 0.000096 | | 57 | -1.0452609449 | -0.5462262328 | 0.000086 | | 58 | -1.0452609969 | -0.5462655972 | 0.000078 | | 59 | -1.0452610391 | -0.5463010713 | 0.000070 | | 60 | -1.0452610733 | -0.5463330329 | 0.000063 | | 61 | -1.0452611011 | -0.5463618245 | 0.000057 | | 62 | -1.0452611236 | -0.5463877562 | 0.000051 | | 63 | -1.0452611418 | -0.5464111087 | 0.000046 | | 64 | -1.0452611566 | -0.5464321356 | 0.000041 | | 65 | -1.0452611685 | -0.5464510663 | 0.000037 | | 66 | -1.0452611782 | -0.5464681078 | 0.000034 | | 67 | -1.0452611861 | -0.5464834472 | 0.000030 | | 68 | -1.0452611924 | -0.5464972532 | 0.000027 | | 69 | -1.0452611976 | -0.5465096783 | 0.000024 | | 70 | -1.0452612018 | -0.5465208596 | 0.000022 | | 71 | -1.0452612051 | -0.5465309211 | 0.000020 | | 72 | -1.0452612079 | -0.5465399743 | 0.000018 | | 73 | -1.0452612101 | -0.5465481200 | 0.000016 | | 74 | -1.0452612119 | -0.5465554486 | 0.000014 | | 75 | -1.0452612133 | -0.5465620420 | 0.000013 | | 76 | -1.0452612145 | -0.5465679736 | 0.000012 | | 77 | -1.0452612154 | -0.5465733097 | 0.000010 | | 78 | -1.0452612162 | -0.5465781099 | 0.000009 | | 79 | -1.0452612168 | -0.5465824279 | 0.000008 | | 80 | -1.0452612173 | -0.5465863121 | 0.000008 | | 81 | -1.0452612177 | -0.5465898060 | 0.000007 | | 82 | -1.0452612181 | -0.5465929486 | 0.000006 | | 83 | -1.0452612183 | -0.5465957754 | 0.000006 | | 84 | -1.0452612185 | -0.5465983179 | 0.000005 | | 85 | -1.0452612187 | -0.5466006048 | 0.000004 | | 86 | -1.0452612188 | -0.5466026617 | 0.000004 | | 87 | -1.0452612190 | -0.5466045118 | 0.000004 | | 88 | -1.0452612191 | -0.5466061757 | 0.000003 | | 89 | -1.0452612191 | -0.5466076722 | 0.000003 | | 90 | -1.0452612192 | -0.5466090182 | 0.000003 | | 91 | -1.0452612192 | -0.5466102288 | 0.000002 | | 92 | -1.0452612193 | -0.5466113176 | 0.000002 | | 93 | -1.0452612193 | -0.5466122968 | 0.000002 | | 94 | -1.0452612193 | -0.5466131775 | 0.000002 | | 95 | -1.0452612194 | -0.5466139695 | 0.000002 | | 96 | -1.0452612194 | -0.5466146819 | 0.000001 | | 97 | -1.0452612194 | -0.5466153225 | 0.000001 | | 98 | -1.0452612194 | -0.5466158987 | 0.000001 | | 99 | -1.0452612194 | -0.5466164169 | 0.000001 | | 100 | -1.0452612194 | -0.5466168829 | 0.000001 | | 101 | -1.0452612194 | -0.5466173021 | 0.000001 | | 102 | -1.0452612194 | -0.5466176790 | 0.000001 | | 103 | -1.0452612194 | -0.5466180180 | 0.000001 | | 104 | -1.0452612194 | -0.5466183229 | 0.000001 | | 105 | -1.0452612194 | -0.5466185971 | 0.000001 | | 106 | -1.0452612194 | -0.5466188437 | 0.000000 | | 107 | -1.0452612194 | -0.5466190654 | 0.000000 | | 108 | -1.0452612194 | -0.5466192649 | 0.000000 | | 109 | -1.0452612194 | -0.5466194442 | 0.000000 | | 110 | -1.0452612194 | -0.5466196055 | 0.000000 | | 111 | -1.0452612194 | -0.5466197506 | 0.000000 | | 112 | -1.0452612194 | -0.5466198811 | 0.000000 | | 113 | -1.0452612194 | -0.5466199984 | 0.000000 | | 114 | -1.0452612194 | -0.5466201039 | 0.000000 | | 115 | -1.0452612194 | -0.5466201988 | 0.000000 | | 116 | -1.0452612194 | -0.5466202842 | 0.000000 | | 117 | -1.0452612194 | -0.5466203609 | 0.000000 | | 118 | -1.0452612194 | -0.5466204300 | 0.000000 | | 119 | -1.0452612194 | -0.5466204920 | 0.000000 | | 120 | -1.0452612194 | -0.5466205479 | 0.000000 | | 121 | -1.0452612194 | -0.5466205981 | 0.000000 | ---------------------------------------------------------- ------------------------------------------------- Summary ------------------------------------------------- One-electron energy: -1.9296630120 au One-electron a energy: -0.9648315060 au One-electron b energy: -0.9648315060 au Kinetic energy: 0.8470267978 au Kinetic a energy: 0.4235133989 au Kinetic b energy: 0.4235133989 au Potential energy: -2.7766898098 au Potential a energy: -1.3883449049 au Potential b energy: -1.3883449049 au ------------------------------------------------- Two-electron energy: 0.4773423997 au Two-electron aa energy: 0.0000000000 au Two-electron ab energy: 0.4773423997 au Two-electron bb energy: 0.0000000000 au Hartree energy: 1.0239629978 au Hartree aa energy: 0.2733102990 au Hartree ab energy: 0.4773423997 au Hartree bb energy: 0.2733102990 au Exchange energy: -0.5466205981 au Exchange a energy: -0.2733102990 au Exchange b energy: -0.2733102990 au ------------------------------------------------- Electronic energy: -1.4523206123 au Nuclear repulsion: 0.4070593928 au UHF energy: -1.0452612194 au ------------------------------------------------- UHF HOMO a energy: -13.265254 eV UHF LUMO a energy: 1.988416 eV UHF HOMOa-LUMOa gap: 15.253670 eV ------------------------------------------------- UHF HOMO b energy: -13.265254 eV UHF LUMO b energy: 1.988416 eV UHF HOMOb-LUMOb gap : 15.253670 eV ------------------------------------------------- S (exact) : 1.000000 S : 1.380160 (exact) : 0.000000 : 0.226210 ------------------------------------------------- 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 -0.84673795 0.43146703 -0.09575267 0.17547157 0.00000000 2 0.01724331 0.02852507 -0.22650425 -0.17190748 0.00000000 3 0.03192149 -0.30047706 2.10358024 1.57732336 0.00000000 4 0.00826124 1.01976222 -1.67111998 -2.12121645 0.00000000 5 0.00000000 0.00000000 0.00000000 0.00000000 -0.50238773 6 0.00000000 0.00000000 0.00000000 0.00000000 0.01101528 7 -0.00423206 0.02059680 0.02230252 -0.15759933 0.00000000 8 0.00000000 0.00000000 0.00000000 0.00000000 1.80965974 9 0.00000000 0.00000000 0.00000000 0.00000000 -0.03967835 10 0.00674785 -0.09796973 -0.07054561 0.56877595 0.00000000 11 0.00000000 0.00000000 0.00000000 0.00000000 -0.97559420 12 0.00000000 0.00000000 0.00000000 0.00000000 0.02139074 13 -0.02016683 -0.00682597 0.02955850 -0.33014947 0.00000000 14 -0.00088871 0.00280918 -0.01941815 -0.01026078 0.00000000 15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 16 0.00000000 0.00000000 0.00000000 0.00000000 -0.00370428 17 -0.00088871 0.00280918 -0.01941815 -0.01026078 0.00000000 18 0.00000000 0.00000000 0.00000000 0.00000000 0.00008122 19 -0.00134885 0.00244585 -0.01715513 -0.01031793 0.00000000 20 -0.00015442 0.03394017 -0.23233654 -0.15207891 0.00000000 21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 22 0.00000000 0.00000000 0.00000000 0.00000000 0.01282599 23 -0.00015442 0.03394017 -0.23233654 -0.15207891 0.00000000 24 0.00000000 0.00000000 0.00000000 0.00000000 -0.00028122 25 -0.00411103 0.03143351 -0.22329779 -0.15881575 0.00000000 26 0.00000000 0.00000000 0.00000000 0.00000000 -0.72944424 27 0.00000000 0.00000000 0.00000000 0.00000000 0.00715260 28 -0.00198731 0.01490722 0.01003695 -0.09985642 0.00000000 29 0.00000000 0.00000000 0.00000000 0.00000000 -0.32621738 30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 31 0.00000000 0.00000000 0.00000000 0.00000000 -0.33208492 32 0.00000000 0.00000000 0.00000000 0.00000000 0.01599369 33 -0.00198731 0.01490722 0.01003695 -0.09985642 0.00000000 34 0.00000000 0.00000000 0.00000000 0.00000000 0.00728125 35 -0.00532964 0.03614330 0.03372100 -0.23496292 0.00000000 36 -0.44300179 -0.66770398 -0.10375786 -0.17411385 0.00000000 37 0.02669024 -0.03286649 -0.16511832 0.30004137 0.00000000 38 0.07014116 0.63638851 1.40287865 -2.38636794 0.00000000 39 0.04688952 -1.28769546 -0.59456504 2.53183472 0.00000000 40 0.00000000 0.00000000 0.00000000 0.00000000 -0.44603691 41 0.00000000 0.00000000 0.00000000 0.00000000 0.00977974 42 0.00585178 0.03105119 -0.06561306 -0.11612306 0.00000000 43 0.00000000 0.00000000 0.00000000 0.00000000 1.61320491 44 0.00000000 0.00000000 0.00000000 0.00000000 -0.03537091 45 -0.00565346 -0.12706708 0.23399218 0.42806168 0.00000000 46 0.00000000 0.00000000 0.00000000 0.00000000 -0.81676290 47 0.00000000 0.00000000 0.00000000 0.00000000 0.01790823 48 0.02489369 0.03579592 -0.09785877 -0.24616983 0.00000000 49 -0.00093892 -0.00653238 -0.01400465 0.01737104 0.00000000 50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 51 0.00000000 0.00000000 0.00000000 0.00000000 0.00407139 52 -0.00093892 -0.00653238 -0.01400465 0.01737104 0.00000000 53 0.00000000 0.00000000 0.00000000 0.00000000 -0.00008927 54 -0.00175488 -0.00629169 -0.01176932 0.01594997 0.00000000 55 -0.00023391 -0.06626397 -0.16283515 0.24943291 0.00000000 56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 57 0.00000000 0.00000000 0.00000000 0.00000000 -0.01423231 58 -0.00023391 -0.06626397 -0.16283515 0.24943291 0.00000000 59 0.00000000 0.00000000 0.00000000 0.00000000 0.00031206 60 -0.00479286 -0.06482646 -0.15411929 0.25013977 0.00000000 61 0.00000000 0.00000000 0.00000000 0.00000000 -0.64871849 62 0.00000000 0.00000000 0.00000000 0.00000000 0.00636104 63 0.00235558 0.02151689 -0.03827840 -0.07572742 0.00000000 64 0.00000000 0.00000000 0.00000000 0.00000000 -0.29011573 65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 66 0.00000000 0.00000000 0.00000000 0.00000000 -0.29616056 67 0.00000000 0.00000000 0.00000000 0.00000000 0.01422371 68 0.00235558 0.02151689 -0.03827840 -0.07572742 0.00000000 69 0.00000000 0.00000000 0.00000000 0.00000000 0.00649358 70 0.00604884 0.04958386 -0.09965855 -0.17413435 0.00000000 6 7 8 9 10 1 0.00000000 0.18932070 0.00000000 0.00000000 -0.56162327 2 0.00000000 0.07169247 0.00000000 0.00000000 0.14827753 3 0.00000000 -1.03224799 0.00000000 0.00000000 -1.92926097 4 0.00000000 0.37533976 0.00000000 0.00000000 -1.04676280 5 -0.01101528 0.00000000 -0.58124504 -0.05338736 0.00000000 6 -0.50238773 0.00000000 0.05338736 -0.58124504 0.00000000 7 0.00000000 0.57606830 0.00000000 0.00000000 -0.68269316 8 0.03967835 0.00000000 2.11803631 0.19454166 0.00000000 9 1.80965974 0.00000000 -0.19454166 2.11803631 0.00000000 10 0.00000000 -2.06788672 0.00000000 0.00000000 2.57723215 11 -0.02139074 0.00000000 -1.37000240 -0.12583473 0.00000000 12 -0.97559420 0.00000000 0.12583473 -1.37000240 0.00000000 13 0.00000000 1.19618786 0.00000000 0.00000000 -3.20284550 14 0.00000000 0.00610861 0.00000000 0.00000000 -0.01642473 15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 16 -0.00008122 0.00000000 0.00333974 0.00030675 0.00000000 17 0.00000000 0.00610861 0.00000000 0.00000000 -0.01642473 18 -0.00370428 0.00000000 -0.00030675 0.00333974 0.00000000 19 0.00000000 0.01746585 0.00000000 0.00000000 0.02862574 20 0.00000000 0.08562320 0.00000000 0.00000000 0.06495283 21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 22 0.00028122 0.00000000 -0.00880853 -0.00080906 0.00000000 23 0.00000000 0.08562320 0.00000000 0.00000000 0.06495283 24 0.01282599 0.00000000 0.00080906 -0.00880853 0.00000000 25 0.00000000 0.09104883 0.00000000 0.00000000 -0.19593066 26 -0.01599369 0.00000000 -0.84199132 -0.07733691 0.00000000 27 -0.32621738 0.00000000 0.03458612 -0.37654997 0.00000000 28 0.00000000 0.36748500 0.00000000 0.00000000 -0.43505328 29 -0.00715260 0.00000000 -0.37654997 -0.03458612 0.00000000 30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 31 -0.00728125 0.00000000 -0.37446628 -0.03439473 0.00000000 32 -0.72944424 0.00000000 0.07733691 -0.84199132 0.00000000 33 0.00000000 0.36748500 0.00000000 0.00000000 -0.43505328 34 -0.33208492 0.00000000 0.03439473 -0.37446628 0.00000000 35 0.00000000 0.83439617 0.00000000 0.00000000 -1.01316541 36 0.00000000 0.14200019 0.00000000 0.00000000 0.37683086 37 0.00000000 0.09687905 0.00000000 0.00000000 -0.25809201 38 0.00000000 -1.23855478 0.00000000 0.00000000 2.39070994 39 0.00000000 0.40777471 0.00000000 0.00000000 1.00280959 40 -0.00977974 0.00000000 0.66446215 0.06103086 0.00000000 41 -0.44603691 0.00000000 -0.06103086 0.66446215 0.00000000 42 0.00000000 -0.56321331 0.00000000 0.00000000 -0.74389879 43 0.03537091 0.00000000 -2.42775271 -0.22298911 0.00000000 44 1.61320491 0.00000000 0.22298911 -2.42775271 0.00000000 45 0.00000000 2.02625348 0.00000000 0.00000000 2.80591275 46 -0.01790823 0.00000000 1.49993322 0.13776888 0.00000000 47 -0.81676290 0.00000000 -0.13776888 1.49993322 0.00000000 48 0.00000000 -1.08078314 0.00000000 0.00000000 -3.29178897 49 0.00000000 0.00635547 0.00000000 0.00000000 0.01239126 50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 51 0.00008927 0.00000000 0.00314913 0.00028925 0.00000000 52 0.00000000 0.00635547 0.00000000 0.00000000 0.01239126 53 0.00407139 0.00000000 -0.00028925 0.00314913 0.00000000 54 0.00000000 0.01917107 0.00000000 0.00000000 -0.03172564 55 0.00000000 0.10153943 0.00000000 0.00000000 -0.13668182 56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 57 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0.24135099 26.59928014 -27.38708960 38 0.00000000 -5.46491852 -0.16035408 31.95308246 -34.77687830 39 0.00000000 -2.36027461 -0.09399226 15.47746573 -15.88811044 40 0.55047262 0.00000000 0.00000000 0.00000000 0.00000000 41 -0.84745638 0.00000000 0.00000000 0.00000000 0.00000000 42 0.00000000 0.07798916 -0.96087559 -0.11327300 0.64000853 43 -3.44402452 0.00000000 0.00000000 0.00000000 0.00000000 44 5.30209937 0.00000000 0.00000000 0.00000000 0.00000000 45 0.00000000 0.68852693 0.95998176 0.20784536 -2.70410799 46 0.30591488 0.00000000 0.00000000 0.00000000 0.00000000 47 -0.47095805 0.00000000 0.00000000 0.00000000 0.00000000 48 0.00000000 -0.17937408 1.19520354 0.05215486 0.60884810 49 0.00000000 -0.14813451 -0.09192633 -3.53060355 3.67540773 50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 51 0.01629756 0.00000000 0.00000000 0.00000000 0.00000000 52 0.00000000 -0.14813451 -0.09192633 -3.53060355 3.67540773 53 -0.02509021 0.00000000 0.00000000 0.00000000 0.00000000 54 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1.35742867 --------------------------------------- UHF spin-up orbital energies --------------------------------------- 1 1 -0.48748908 2 0.07307296 3 0.23739931 4 0.35926753 5 0.43414635 6 0.43414635 7 0.63664322 8 0.67958579 9 0.67958579 10 0.98053322 11 1.14793185 12 1.23938576 13 1.73059591 14 1.73059591 15 1.75616649 16 1.93696148 17 1.93696148 18 2.00335756 19 2.00335756 20 2.07453603 21 2.07453603 22 2.29506837 23 2.29506837 24 2.37830572 25 2.77762953 26 2.90237499 27 2.90237499 28 3.09411701 29 3.14112362 30 4.01722998 31 4.42987708 32 4.43288746 33 4.43288746 34 4.55949817 35 4.55949817 36 5.04979284 37 5.68205526 38 5.68205526 39 5.73039387 40 5.73039387 41 5.98742167 42 5.98742167 43 6.15999738 44 6.15999738 45 6.47019905 46 6.66232783 47 6.66232783 48 7.88734909 49 7.88734909 50 8.09793395 51 8.09793395 52 8.25099594 53 8.25099594 54 8.32905784 55 8.32905784 56 8.57703995 57 8.57703995 58 8.68215937 59 9.09680541 60 9.28852714 61 9.67361283 62 9.67361283 63 9.69802110 64 9.75892441 65 9.81030280 66 9.81030280 67 10.05360169 68 10.98997106 69 22.65695496 70 24.25461050 --------------------------------------- UHF spin-down orbital energies --------------------------------------- 1 1 -0.48748908 2 0.07307296 3 0.23739931 4 0.35926753 5 0.43414635 6 0.43414635 7 0.63664322 8 0.67958579 9 0.67958579 10 0.98053322 11 1.14793185 12 1.23938576 13 1.73059591 14 1.73059591 15 1.75616649 16 1.93696148 17 1.93696148 18 2.00335756 19 2.00335756 20 2.07453603 21 2.07453603 22 2.29506837 23 2.29506837 24 2.37830572 25 2.77762953 26 2.90237499 27 2.90237499 28 3.09411701 29 3.14112362 30 4.01722998 31 4.42987708 32 4.43288746 33 4.43288746 34 4.55949817 35 4.55949817 36 5.04979284 37 5.68205526 38 5.68205526 39 5.73039387 40 5.73039387 41 5.98742167 42 5.98742167 43 6.15999738 44 6.15999738 45 6.47019905 46 6.66232783 47 6.66232783 48 7.88734909 49 7.88734909 50 8.09793395 51 8.09793395 52 8.25099594 53 8.25099594 54 8.32905784 55 8.32905784 56 8.57703995 57 8.57703995 58 8.68215937 59 9.09680541 60 9.28852714 61 9.67361283 62 9.67361283 63 9.69802110 64 9.75892441 65 9.81030280 66 9.81030280 67 10.05360169 68 10.98997106 69 22.65695496 70 24.25461050 Total CPU time for UHF = 10.616 seconds AO to MO transformation... Please be patient Total CPU time for AO to MO transformation = 15.951 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 | 0.563370 | 15.330092 | | 2 | 0.640052 | 17.416706 | | 3 | 0.728867 | 19.833494 | | 4 | 0.784734 | 21.353691 | | 5 | 0.849214 | 23.108301 | | 6 | 0.925286 | 25.178306 | | 7 | 0.925286 | 25.178306 | | 8 | 0.962633 | 26.194587 | | 9 | 1.018172 | 27.705865 | | 10 | 1.018172 | 27.705865 | | 11 | 1.130201 | 30.754340 | | 12 | 1.170783 | 31.858615 | | 13 | 1.170783 | 31.858615 | | 14 | 1.187406 | 32.310963 | | 15 | 1.207916 | 32.869056 | | 16 | 1.207916 | 32.869056 | | 17 | 1.471797 | 40.049643 | | 18 | 1.507695 | 41.026464 | | 19 | 1.642594 | 44.697256 | | 20 | 1.721413 | 46.842040 | ------------------------------------------------------------- *** 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| -13.265254 -13.265254| -0.388774 -0.388774| 0.948571 0.948571| -13.634033 -13.634033| | 2| 1.988416 1.988416| -0.626877 -0.626877| 0.974392 0.974392| 1.377593 1.377593| | 3| 6.459964 6.459964| -0.341611 -0.341611| 0.988500 0.988500| 6.122282 6.122282| | 4| 9.776168 9.776168| -0.933528 -0.933528| 0.962506 0.962506| 8.877641 8.877641| | 5| 11.813724 11.813724| -0.676019 -0.676019| 0.978389 0.978389| 11.152314 11.152314| | 6| 11.813724 11.813724| -0.676019 -0.676019| 0.978389 0.978389| 11.152314 11.152314| | 7| 17.323944 17.323944| -1.640880 -1.640880| 0.714879 0.714879| 16.150913 16.150913| | 8| 18.492471 18.492471| -0.938258 -0.938258| 0.951171 0.951171| 17.600027 17.600027| | 9| 18.492471 18.492471| -0.938258 -0.938258| 0.951171 0.951171| 17.600027 17.600027| | 10| 26.681668 26.681668| -1.177978 -1.177978| 0.819006 0.819006| 25.716896 25.716896| | 11| 31.236817 31.236817| -1.448594 -1.448594| 0.722040 0.722040| 30.190874 30.190874| | 12| 33.725404 33.725404| -0.217178 -0.217178| 0.467050 0.467050| 33.623971 33.623971| | 13| 47.091913 47.091913| -1.041585 -1.041585| 0.847022 0.847022| 46.209668 46.209668| | 14| 47.091913 47.091913| -1.041585 -1.041585| 0.847022 0.847022| 46.209668 46.209668| | 15| 47.787724 47.787724| -1.330940 -1.330940| 0.760314 0.760314| 46.775792 46.775792| | 16| 52.707407 52.707407| -0.241827 -0.241827| 0.637292 0.637292| 52.553292 52.553292| | 17| 52.707407 52.707407| -0.241827 -0.241827| 0.637292 0.637292| 52.553292 52.553292| | 18| 54.514136 54.514136| -0.729189 -0.729189| 0.179882 0.179882| 54.382968 54.382968| | 19| 54.514136 54.514136| -0.729189 -0.729189| 0.179882 0.179882| 54.382968 54.382968| | 20| 56.451001 56.451001| -0.960912 -0.960912| 0.863186 0.863186| 55.621554 55.621554| | 21| 56.451001 56.451001| -0.960912 -0.960912| 0.863186 0.863186| 55.621554 55.621554| | 22| 62.451991 62.451991| -1.697279 -1.697279| 0.873008 0.873008| 60.970254 60.970254| | 23| 62.451991 62.451991| -1.697279 -1.697279| 0.873008 0.873008| 60.970254 60.970254| | 24| 64.716995 64.716995| -8.852201 -8.852201| 0.073723 0.073723| 64.064383 64.064383| | 25| 75.583149 75.583149| 0.014870 0.014870| 0.179936 0.179936| 75.585825 75.585825| | 26| 78.977646 78.977646| -2.437976 -2.437976| 0.487951 0.487951| 77.788033 77.788033| | 27| 78.977646 78.977646| -2.437976 -2.437976| 0.487951 0.487951| 77.788033 77.788033| | 28| 84.195212 84.195212| 0.500108 0.500108| 0.352130 0.352130| 84.371315 84.371315| | 29| 85.474327 85.474327| -0.216048 -0.216048| 0.437937 0.437937| 85.379712 85.379712| | 30| 109.314396 109.314396| -1.402089 -1.402089| 0.200990 0.200990| 109.032590 109.032590| | 31| 120.543095 120.543095| 0.026363 0.026363| 0.403873 0.403873| 120.553743 120.553743| | 32| 120.625012 120.625012| -0.944131 -0.944131| 0.805249 0.805249| 119.864751 119.864751| | 33| 120.625012 120.625012| -0.944131 -0.944131| 0.805249 0.805249| 119.864751 119.864751| | 34| 124.070265 124.070265| -1.743496 -1.743496| 0.501799 0.501799| 123.195379 123.195379| | 35| 124.070265 124.070265| -1.743496 -1.743496| 0.501799 0.501799| 123.195379 123.195379| | 36| 137.411862 137.411862| -6.081214 -6.081214| 0.075486 0.075486| 136.952817 136.952817| | 37| 154.616599 154.616599| -0.604282 -0.604282| 0.898004 0.898004| 154.073951 154.073951| | 38| 154.616599 154.616599| -0.604282 -0.604282| 0.898004 0.898004| 154.073951 154.073951| | 39| 155.931960 155.931960| 0.318701 0.318701| 0.198286 0.198286| 155.995154 155.995154| | 40| 155.931960 155.931960| 0.318701 0.318701| 0.198286 0.198286| 155.995154 155.995154| | 41| 162.926042 162.926042| -1.337675 -1.337675| 0.933576 0.933576| 161.677221 161.677221| | 42| 162.926042 162.926042| -1.337675 -1.337675| 0.933576 0.933576| 161.677221 161.677221| | 43| 167.622067 167.622067| -1.833634 -1.833634| 0.903575 0.903575| 165.965241 165.965241| | 44| 167.622067 167.622067| -1.833634 -1.833634| 0.903575 0.903575| 165.965241 165.965241| | 45| 176.063084 176.063084| -1.574606 -1.574606| 0.825411 0.825411| 174.763386 174.763386| | 46| 181.291174 181.291174| 24.271074 24.271074| 0.019706 0.019706| 181.769463 181.769463| | 47| 181.291174 181.291174| 24.271074 24.271074| 0.019706 0.019706| 181.769463 181.769463| | 48| 214.625701 214.625701| 0.528984 0.528984| 0.299259 0.299259| 214.784004 214.784004| | 49| 214.625701 214.625701| 0.528984 0.528984| 0.299259 0.299259| 214.784004 214.784004| | 50| 220.356007 220.356007| -2.525096 -2.525096| 0.646602 0.646602| 218.723275 218.723275| | 51| 220.356007 220.356007| -2.525096 -2.525096| 0.646602 0.646602| 218.723275 218.723275| | 52| 224.521036 224.521036| -3.804272 -3.804272| 0.589555 0.589555| 222.278207 222.278207| | 53| 224.521036 224.521036| -3.804272 -3.804272| 0.589555 0.589555| 222.278207 222.278207| | 54| 226.645208 226.645208| -2.316601 -2.316601| 0.778542 0.778542| 224.841638 224.841638| | 55| 226.645208 226.645208| -2.316601 -2.316601| 0.778542 0.778542| 224.841638 224.841638| | 56| 233.393145 233.393145| -3.345641 -3.345641| 0.701183 0.701183| 231.047238 231.047238| | 57| 233.393145 233.393145| -3.345641 -3.345641| 0.701183 0.701183| 231.047238 231.047238| | 58| 236.253590 236.253590| -2.107207 -2.107207| 0.630041 0.630041| 234.925963 234.925963| | 59| 247.536684 247.536684| -2.644356 -2.644356| 0.206422 0.206422| 246.990831 246.990831| | 60| 252.753698 252.753698| -1.953326 -1.953326| 0.791800 0.791800| 251.207054 251.207054| | 61| 263.232413 263.232413| -2.590615 -2.590615| 0.667347 0.667347| 261.503574 261.503574| | 62| 263.232413 263.232413| -2.590615 -2.590615| 0.667347 0.667347| 261.503574 261.503574| | 63| 263.896596 263.896596| -1.493808 -1.493808| 0.471415 0.471415| 263.192392 263.192392| | 64| 265.553859 265.553859| -2.174417 -2.174417| 0.246465 0.246465| 265.017943 265.017943| | 65| 266.951936 266.951936| -3.063514 -3.063514| 0.813240 0.813240| 264.460565 264.460565| | 66| 266.951936 266.951936| -3.063514 -3.063514| 0.813240 0.813240| 264.460565 264.460565| | 67| 273.572437 273.572437| -4.362605 -4.362605| 0.631992 0.631992| 270.815303 270.815303| | 68| 299.052345 299.052345| -0.444820 -0.444820| 0.264619 0.264619| 298.934637 298.934637| | 69| 616.527148 616.527148| -1.078881 -1.078881| 0.966129 0.966129| 615.484809 615.484809| | 70| 660.001569 660.001569| -0.876655 -0.876655| 0.512062 0.512062| 659.552667 659.552667| -------------------------------------------------------------------------------------------------------------------------------- UG0W0 HOMO energy: -13.634033 eV UG0W0 LUMO energy: 1.377593 eV UG0W0 HOMO-LUMO gap : 15.011626 eV -------------------------------------------------------------------------------------------------------------------------------- RPA@UG0W0 total energy : -1.096609 au RPA@UG0W0 correlation energy: -0.051348 au GM@UG0W0 total energy : -1.139516 au GM@UG0W0 correlation energy: -0.094255 au -------------------------------------------------------------------------------------------------------------------------------- ------------------------------------------------------------- BSE@UGW calculation: spin-conserved manifold ------------------------------------------------------------- | State | Excitation energy (au) | Excitation energy (eV) | ------------------------------------------------------------- | 1 | 0.190440 | 5.182132 | | 2 | 0.348001 | 9.469594 | | 3 | 0.446106 | 12.139163 | | 4 | 0.513363 | 13.969314 | | 5 | 0.535513 | 14.572057 | | 6 | 0.535513 | 14.572057 | | 7 | 0.539466 | 14.679622 | | 8 | 0.619745 | 16.864123 | | 9 | 0.642475 | 17.482642 | | 10 | 0.642475 | 17.482642 | | 11 | 0.743630 | 20.235199 | | 12 | 0.808075 | 21.988854 | | 13 | 0.808535 | 22.001365 | | 14 | 0.808535 | 22.001365 | | 15 | 0.850277 | 23.137225 | | 16 | 0.850277 | 23.137225 | | 17 | 1.119311 | 30.457991 | | 18 | 1.155756 | 31.449720 | | 19 | 1.235226 | 33.612210 | | 20 | 1.305926 | 35.536064 | ------------------------------------------------------------- --------------------------------------------------------------- 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 1.720563 2.960336 0.686800 3 -0.000000 0.000000 -0.028024 0.000785 0.000234 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 0.000000 -0.000000 -0.501633 0.251636 0.103967 9 -0.191427 -1.340508 0.000000 1.833605 0.785364 10 1.340508 -0.191427 0.000000 1.833605 0.785364 11 -0.000000 0.000000 -0.328448 0.107878 0.053481 12 -0.000000 0.000000 -0.000000 0.000000 0.000000 13 -0.114726 -0.114721 0.000000 0.026323 0.014189 14 0.114721 -0.114726 -0.000000 0.026323 0.014189 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 0.077785 0.006051 0.004662 19 0.000000 -0.000000 0.056249 0.003164 0.002606 20 0.000000 -0.000000 0.000000 0.000000 0.000000 --------------------------------------------------------------- ------------------------------------------------------------- Excitation n. 1: 5.182132 eV f = 0.0000 = 1.5475 ------------------------------------------------------------- 1A -> 2A = 0.669767 1A -> 4A = 0.223198 1B -> 2B = -0.669767 1B -> 4B = -0.223198 ------------------------------------------------------------- Excitation n. 2: 9.469594 eV f = 0.6868 = 0.0428 ------------------------------------------------------------- 1A -> 2A = 0.694181 1A -> 3A = -0.130478 1B -> 2B = 0.694181 1B -> 3B = -0.130478 ------------------------------------------------------------- Excitation n. 3: 12.139163 eV f = 0.0002 = 1.8608 ------------------------------------------------------------- 1A -> 2A = 0.130131 1A -> 3A = 0.686298 1B -> 2B = 0.130131 1B -> 3B = 0.686298 ------------------------------------------------------------- Excitation n. 4: 13.969314 eV f = 0.0000 = 0.6249 ------------------------------------------------------------- 1A -> 3A = 0.663187 1A -> 4A = 0.226287 1B -> 3B = -0.663187 1B -> 4B = -0.226287 ------------------------------------------------------------- Excitation n. 5: 14.572057 eV f = 0.0000 = 1.8675 ------------------------------------------------------------- 1A -> 5A = 0.705865 1B -> 5B = 0.130361 1B -> 6B = -0.693773 ------------------------------------------------------------- Excitation n. 6: 14.572057 eV f = 0.0000 = 1.8675 ------------------------------------------------------------- 1A -> 6A = -0.705865 1B -> 5B = 0.693773 1B -> 6B = 0.130361 ------------------------------------------------------------- Excitation n. 7: 14.679622 eV f = 0.0000 = 1.3726 ------------------------------------------------------------- 1A -> 2A = -0.208478 1A -> 3A = -0.244521 1A -> 4A = 0.626150 1B -> 2B = 0.208478 1B -> 3B = 0.244521 1B -> 4B = -0.626150 ------------------------------------------------------------- Excitation n. 8: 16.864123 eV f = 0.1040 = 0.1028 ------------------------------------------------------------- 1A -> 4A = -0.702510 1B -> 4B = -0.702510 ------------------------------------------------------------- Excitation n. 9: 17.482642 eV f = 0.7854 = 0.1389 ------------------------------------------------------------- 1A -> 6A = -0.701463 1B -> 5B = -0.671244 1B -> 6B = -0.220514 ------------------------------------------------------------- Excitation n. 10: 17.482642 eV f = 0.7854 = 0.1389 ------------------------------------------------------------- 1A -> 5A = 0.701463 1B -> 5B = -0.220514 1B -> 6B = 0.671244 ------------------------------------------------------------- Excitation n. 11: 20.235199 eV f = 0.0535 = 1.8694 ------------------------------------------------------------- 1A -> 7A = 0.702289 1B -> 7B = 0.702289 ------------------------------------------------------------- Excitation n. 12: 21.988854 eV f = 0.0000 = 0.1290 ------------------------------------------------------------- 1A -> 7A = 0.705550 1B -> 7B = -0.705550 ------------------------------------------------------------- Excitation n. 13: 22.001365 eV f = 0.0142 = 1.8608 ------------------------------------------------------------- 1A -> 8A = -0.451328 1A -> 9A = -0.542599 1B -> 8B = -0.632727 1B -> 9B = 0.312677 ------------------------------------------------------------- Excitation n. 14: 22.001365 eV f = 0.0142 = 1.8608 ------------------------------------------------------------- 1A -> 8A = 0.542599 1A -> 9A = -0.451328 1B -> 8B = -0.312677 1B -> 9B = -0.632727 ------------------------------------------------------------- Excitation n. 15: 23.137225 eV f = 0.0000 = 0.1326 ------------------------------------------------------------- 1A -> 9A = -0.706697 1B -> 8B = 0.690106 1B -> 9B = 0.152710 ------------------------------------------------------------- Excitation n. 16: 23.137225 eV f = 0.0000 = 0.1326 ------------------------------------------------------------- 1A -> 8A = 0.706697 1B -> 8B = -0.152710 1B -> 9B = 0.690106 ------------------------------------------------------------- Excitation n. 17: 30.457991 eV f = 0.0000 = 1.8684 ------------------------------------------------------------- 1A -> 10A = 0.702625 1B -> 10B = 0.702625 ------------------------------------------------------------- Excitation n. 18: 31.449720 eV f = 0.0047 = 0.1372 ------------------------------------------------------------- 1A -> 10A = 0.704967 1B -> 10B = -0.704967 ------------------------------------------------------------- Excitation n. 19: 33.612210 eV f = 0.0026 = 1.8195 ------------------------------------------------------------- 1A -> 11A = -0.701946 1B -> 11B = 0.701946 ------------------------------------------------------------- Excitation n. 20: 35.536064 eV f = 0.0000 = 0.4455 ------------------------------------------------------------- 1A -> 11A = 0.690124 1A -> 12A = -0.148289 1B -> 11B = 0.690124 1B -> 12B = 0.148289 Thomas-Reiche-Kuhn sum rule = 2.450854 ------------------------------------------------------------------------------- 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 = -1.0452612194 ------------------------------------------------------------------------------- Total CPU time for G0W0 = 0.551 seconds Total CPU time for QuAcK = 28.338 seconds