210 significant shell pairs computed in 0.000093 seconds 0 Computed Electron repulsion integrals Integrals in parallel in 3.428373 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 = 1.139 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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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 = 9.732 seconds AO to MO transformation... Please be patient Total CPU time for AO to MO transformation = 14.675 seconds ************************************************ | Configuration Interaction Singles | ************************************************ ------------------------------------------------------------- UCIS calculation: spin-conserved manifold ------------------------------------------------------------- | State | Excitation energy (au) | Excitation energy (eV) | ------------------------------------------------------------- | 1 | 0.175710 | 4.781324 | | 2 | 0.344285 | 9.368467 | | 3 | 0.428326 | 11.655351 | | 4 | 0.492477 | 13.400974 | | 5 | 0.518769 | 14.116427 | | 6 | 0.518769 | 14.116427 | | 7 | 0.551693 | 15.012325 | | 8 | 0.619972 | 16.870304 | | 9 | 0.626840 | 17.057193 | | 10 | 0.626840 | 17.057193 | | 11 | 0.753905 | 20.514795 | | 12 | 0.816950 | 22.230329 | | 13 | 0.816950 | 22.230329 | | 14 | 0.818348 | 22.268384 | | 15 | 0.858484 | 23.360533 | | 16 | 0.858484 | 23.360533 | | 17 | 1.128245 | 30.701101 | | 18 | 1.163563 | 31.662156 | | 19 | 1.224848 | 33.329803 | | 20 | 1.285132 | 34.970218 | ------------------------------------------------------------- --------------------------------------------------------------- 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 1.749972 3.062403 0.702892 3 0.000000 -0.000000 -0.129904 0.016875 0.004819 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 -0.429220 0.184230 0.076145 9 0.431510 1.294155 -0.000000 1.861038 0.777716 10 1.294155 -0.431510 0.000000 1.861038 0.777716 11 -0.000000 -0.000000 0.244493 0.059777 0.030044 12 0.031636 0.045619 0.000000 0.003082 0.001678 13 -0.045619 0.031636 0.000000 0.003082 0.001678 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 0.082831 0.006861 0.005322 19 -0.000000 0.000000 -0.062799 0.003944 0.003220 20 -0.000000 0.000000 -0.000000 0.000000 0.000000 --------------------------------------------------------------- ------------------------------------------------------------- Excitation n. 1: 4.781324 eV f = 0.0000 = 1.5378 ------------------------------------------------------------- 1A -> 2A = 0.659410 1A -> 4A = 0.247821 1B -> 2B = -0.659410 1B -> 4B = -0.247821 ------------------------------------------------------------- Excitation n. 2: 9.368467 eV f = 0.7029 = 0.0765 ------------------------------------------------------------- 1A -> 2A = 0.682612 1A -> 3A = -0.175325 1B -> 2B = 0.682612 1B -> 3B = -0.175325 ------------------------------------------------------------- Excitation n. 3: 11.655351 eV f = 0.0048 = 1.8032 ------------------------------------------------------------- 1A -> 2A = -0.180689 1A -> 3A = -0.677385 1B -> 2B = -0.180689 1B -> 3B = -0.677385 ------------------------------------------------------------- Excitation n. 4: 13.400974 eV f = 0.0000 = 0.5982 ------------------------------------------------------------- 1A -> 2A = 0.101287 1A -> 3A = -0.667438 1A -> 4A = -0.204661 1B -> 2B = -0.101287 1B -> 3B = 0.667438 1B -> 4B = 0.204661 ------------------------------------------------------------- Excitation n. 5: 14.116427 eV f = 0.0000 = 1.8509 ------------------------------------------------------------- 1A -> 5A = -0.685577 1A -> 6A = 0.159284 1B -> 5B = -0.290703 1B -> 6B = 0.640998 ------------------------------------------------------------- Excitation n. 6: 14.116427 eV f = 0.0000 = 1.8509 ------------------------------------------------------------- 1A -> 5A = 0.159284 1A -> 6A = 0.685577 1B -> 5B = -0.640998 1B -> 6B = -0.290703 ------------------------------------------------------------- Excitation n. 7: 15.012325 eV f = 0.0000 = 1.4037 ------------------------------------------------------------- 1A -> 2A = 0.232789 1A -> 3A = 0.231005 1A -> 4A = -0.621468 1B -> 2B = -0.232789 1B -> 3B = -0.231005 1B -> 4B = 0.621468 ------------------------------------------------------------- Excitation n. 8: 16.870304 eV f = 0.0761 = 0.1454 ------------------------------------------------------------- 1A -> 4A = -0.703377 1B -> 4B = -0.703377 ------------------------------------------------------------- Excitation n. 9: 17.057193 eV f = 0.7777 = 0.1780 ------------------------------------------------------------- 1A -> 5A = 0.207403 1A -> 6A = 0.670681 1B -> 5B = 0.616950 1B -> 6B = 0.334964 ------------------------------------------------------------- Excitation n. 10: 17.057193 eV f = 0.7777 = 0.1780 ------------------------------------------------------------- 1A -> 5A = 0.670681 1A -> 6A = -0.207403 1B -> 5B = -0.334964 1B -> 6B = 0.616950 ------------------------------------------------------------- Excitation n. 11: 20.514795 eV f = 0.0300 = 1.8400 ------------------------------------------------------------- 1A -> 7A = -0.697012 1B -> 7B = -0.697012 ------------------------------------------------------------- Excitation n. 12: 22.230329 eV f = 0.0017 = 1.8211 ------------------------------------------------------------- 1A -> 8A = 0.345030 1A -> 9A = 0.610018 1B -> 8B = 0.673560 1B -> 9B = -0.193608 ------------------------------------------------------------- Excitation n. 13: 22.230329 eV f = 0.0017 = 1.8211 ------------------------------------------------------------- 1A -> 8A = -0.610018 1A -> 9A = 0.345030 1B -> 8B = 0.193608 1B -> 9B = 0.673560 ------------------------------------------------------------- Excitation n. 14: 22.268384 eV f = 0.0000 = 0.1486 ------------------------------------------------------------- 1A -> 7A = 0.702601 1B -> 7B = -0.702601 ------------------------------------------------------------- Excitation n. 15: 23.360533 eV f = 0.0000 = 0.1496 ------------------------------------------------------------- 1A -> 8A = -0.285557 1A -> 9A = -0.644793 1B -> 8B = 0.693542 1B -> 9B = -0.127676 ------------------------------------------------------------- Excitation n. 16: 23.360533 eV f = 0.0000 = 0.1496 ------------------------------------------------------------- 1A -> 8A = -0.644793 1A -> 9A = 0.285557 1B -> 8B = -0.127676 1B -> 9B = -0.693542 ------------------------------------------------------------- Excitation n. 17: 30.701101 eV f = 0.0000 = 1.8396 ------------------------------------------------------------- 1A -> 10A = 0.695251 1B -> 10B = 0.695251 ------------------------------------------------------------- Excitation n. 18: 31.662156 eV f = 0.0053 = 0.2120 ------------------------------------------------------------- 1A -> 10A = 0.695909 1A -> 11A = 0.107360 1B -> 10B = -0.695909 1B -> 11B = -0.107360 ------------------------------------------------------------- Excitation n. 19: 33.329803 eV f = 0.0032 = 1.7012 ------------------------------------------------------------- 1A -> 10A = -0.104984 1A -> 11A = 0.692574 1B -> 10B = 0.104984 1B -> 11B = -0.692574 ------------------------------------------------------------- Excitation n. 20: 34.970218 eV f = 0.0000 = 0.7504 ------------------------------------------------------------- 1A -> 11A = -0.646931 1A -> 12A = 0.271081 1B -> 11B = -0.646931 1B -> 12B = -0.271081 Thomas-Reiche-Kuhn sum rule = 2.381231 Total CPU time for CIS = 0.006 seconds Total CPU time for QuAcK = 25.555 seconds