210 significant shell pairs computed in 0.000104 seconds 0 Computed Electron repulsion integrals Integrals in parallel in 3.567635 seconds ****************************************************************************************** * QuAcK QuAcK QuAcK * * __ __ __ __ __ __ __ __ __ * * <(o )___ <(o )___ <(o )___ <(o )___ <(o )___ <(o )___ <(o )___ <(o )___ <(o )___ * * ( ._> / ( ._> / ( ._> / ( ._> / ( ._> / ( ._> / ( ._> / ( ._> / ( ._> / * *|--------------------------------------------------------------------------------------|* ****************************************************************************************** ---------------------- Number of atoms 2 ---------------------- ---------------------- Number of spin-up electron 1 Number of spin-down electron 1 Total number of electron 2 ---------------------- ---------------------- Number of core electron 0 Number of Rydberg electron 0 ---------------------- ------------------ Molecular geometry ------------------ Atom n. 1 Z = 1.0000000000 Atom coordinates: 0.0000000000 0.0000000000 0.0000000000 Atom n. 2 Z = 1.0000000000 Atom coordinates: 0.0000000000 0.0000000000 1.9842124317 ------------------ Nuclear repulsion energy = 0.5039782959 ------------------ 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 = 1.150 seconds Lowdin orthogonalization ************************************************ * Unrestricted Hartree-Fock calculation * ************************************************ ---------------------------------------------------------- | # | E(UHF) | Ex(UHF) | Conv | ---------------------------------------------------------- | 1 | -1.0441996663 | -0.6675542760 | 1.000000 | | 2 | -1.0899069942 | -0.5897011019 | 0.020170 | | 3 | -1.0919650006 | -0.5735415507 | 0.007390 | | 4 | -1.0922704248 | -0.5696607818 | 0.005509 | | 5 | -1.0924479015 | -0.5684007725 | 0.004671 | | 6 | -1.0925835013 | -0.5677903383 | 0.004096 | | 7 | -1.0926898633 | -0.5673940912 | 0.003624 | | 8 | -1.0927736870 | -0.5671005882 | 0.003217 | | 9 | -1.0928399129 | -0.5668727637 | 0.002860 | | 10 | -1.0928923332 | -0.5666931230 | 0.002545 | | 11 | -1.0929338872 | -0.5665506960 | 0.002266 | | 12 | -1.0929668659 | -0.5664375295 | 0.002019 | | 13 | -1.0929930635 | -0.5663475202 | 0.001800 | | 14 | -1.0930138897 | -0.5662758872 | 0.001605 | | 15 | -1.0930304556 | -0.5662188560 | 0.001431 | | 16 | -1.0930436389 | -0.5661734367 | 0.001277 | | 17 | -1.0930541341 | -0.5661372568 | 0.001139 | | 18 | -1.0930624920 | -0.5661084316 | 0.001017 | | 19 | -1.0930691493 | -0.5660854627 | 0.000907 | | 20 | -1.0930744530 | -0.5660671583 | 0.000810 | | 21 | -1.0930786791 | -0.5660525699 | 0.000723 | | 22 | -1.0930820468 | -0.5660409421 | 0.000645 | | 23 | -1.0930847308 | -0.5660316737 | 0.000576 | | 24 | -1.0930868701 | -0.5660242855 | 0.000514 | | 25 | -1.0930885752 | -0.5660183959 | 0.000459 | | 26 | -1.0930899344 | -0.5660137009 | 0.000410 | | 27 | -1.0930910180 | -0.5660099579 | 0.000366 | | 28 | -1.0930918817 | -0.5660069740 | 0.000327 | | 29 | -1.0930925703 | -0.5660045951 | 0.000292 | | 30 | -1.0930931192 | -0.5660026986 | 0.000260 | | 31 | -1.0930935569 | -0.5660011866 | 0.000233 | | 32 | -1.0930939058 | -0.5659999812 | 0.000208 | | 33 | -1.0930941839 | -0.5659990201 | 0.000185 | | 34 | -1.0930944057 | -0.5659982539 | 0.000166 | | 35 | -1.0930945825 | -0.5659976430 | 0.000148 | | 36 | -1.0930947234 | -0.5659971560 | 0.000132 | | 37 | -1.0930948358 | -0.5659967677 | 0.000118 | | 38 | -1.0930949254 | -0.5659964581 | 0.000105 | | 39 | -1.0930949968 | -0.5659962113 | 0.000094 | | 40 | -1.0930950538 | -0.5659960146 | 0.000084 | | 41 | -1.0930950992 | -0.5659958577 | 0.000075 | | 42 | -1.0930951354 | -0.5659957326 | 0.000067 | | 43 | -1.0930951643 | -0.5659956329 | 0.000060 | | 44 | -1.0930951873 | -0.5659955534 | 0.000053 | | 45 | -1.0930952056 | -0.5659954900 | 0.000048 | | 46 | -1.0930952202 | -0.5659954394 | 0.000043 | | 47 | -1.0930952319 | -0.5659953991 | 0.000038 | | 48 | -1.0930952412 | -0.5659953670 | 0.000034 | | 49 | -1.0930952486 | -0.5659953414 | 0.000030 | | 50 | -1.0930952545 | -0.5659953210 | 0.000027 | | 51 | -1.0930952592 | -0.5659953047 | 0.000024 | | 52 | -1.0930952630 | -0.5659952917 | 0.000022 | | 53 | -1.0930952660 | -0.5659952814 | 0.000019 | | 54 | -1.0930952684 | -0.5659952731 | 0.000017 | | 55 | -1.0930952703 | -0.5659952666 | 0.000015 | | 56 | -1.0930952718 | -0.5659952613 | 0.000014 | | 57 | -1.0930952730 | -0.5659952571 | 0.000012 | | 58 | -1.0930952740 | -0.5659952538 | 0.000011 | | 59 | -1.0930952747 | -0.5659952511 | 0.000010 | | 60 | -1.0930952754 | -0.5659952490 | 0.000009 | | 61 | -1.0930952758 | -0.5659952473 | 0.000008 | | 62 | -1.0930952762 | -0.5659952460 | 0.000007 | | 63 | -1.0930952765 | -0.5659952449 | 0.000006 | | 64 | -1.0930952768 | -0.5659952440 | 0.000006 | | 65 | -1.0930952770 | -0.5659952434 | 0.000005 | | 66 | -1.0930952771 | -0.5659952428 | 0.000004 | | 67 | -1.0930952773 | -0.5659952424 | 0.000004 | | 68 | -1.0930952774 | -0.5659952420 | 0.000004 | | 69 | -1.0930952775 | -0.5659952418 | 0.000003 | | 70 | -1.0930952775 | -0.5659952415 | 0.000003 | | 71 | -1.0930952776 | -0.5659952414 | 0.000003 | | 72 | -1.0930952776 | -0.5659952412 | 0.000002 | | 73 | -1.0930952776 | -0.5659952411 | 0.000002 | | 74 | -1.0930952777 | -0.5659952410 | 0.000002 | | 75 | -1.0930952777 | -0.5659952410 | 0.000002 | | 76 | -1.0930952777 | -0.5659952409 | 0.000001 | | 77 | -1.0930952777 | -0.5659952409 | 0.000001 | | 78 | -1.0930952777 | -0.5659952408 | 0.000001 | | 79 | -1.0930952777 | -0.5659952408 | 0.000001 | | 80 | -1.0930952777 | -0.5659952408 | 0.000001 | | 81 | -1.0930952777 | -0.5659952408 | 0.000001 | | 82 | -1.0930952778 | -0.5659952407 | 0.000001 | | 83 | -1.0930952778 | -0.5659952407 | 0.000001 | | 84 | -1.0930952778 | -0.5659952407 | 0.000001 | | 85 | -1.0930952778 | -0.5659952407 | 0.000001 | | 86 | -1.0930952778 | -0.5659952407 | 0.000000 | | 87 | -1.0930952778 | -0.5659952407 | 0.000000 | | 88 | -1.0930952778 | -0.5659952407 | 0.000000 | | 89 | -1.0930952778 | -0.5659952407 | 0.000000 | | 90 | -1.0930952778 | -0.5659952407 | 0.000000 | | 91 | -1.0930952778 | -0.5659952407 | 0.000000 | | 92 | -1.0930952778 | -0.5659952407 | 0.000000 | | 93 | -1.0930952778 | -0.5659952407 | 0.000000 | | 94 | -1.0930952778 | -0.5659952407 | 0.000000 | | 95 | -1.0930952778 | -0.5659952407 | 0.000000 | | 96 | -1.0930952778 | -0.5659952407 | 0.000000 | | 97 | -1.0930952778 | -0.5659952407 | 0.000000 | | 98 | -1.0930952778 | -0.5659952407 | 0.000000 | | 99 | -1.0930952778 | -0.5659952407 | 0.000000 | | 100 | -1.0930952778 | -0.5659952407 | 0.000000 | ---------------------------------------------------------- ------------------------------------------------- Summary ------------------------------------------------- One-electron energy: -2.1630688143 au One-electron a energy: -1.0815344072 au One-electron b energy: -1.0815344072 au Kinetic energy: 0.8915150045 au Kinetic a energy: 0.4457575022 au Kinetic b energy: 0.4457575022 au Potential energy: -3.0545838188 au Potential a energy: -1.5272919094 au Potential b energy: -1.5272919094 au ------------------------------------------------- Two-electron energy: 0.5659952407 au Two-electron aa energy: -0.0000000000 au Two-electron ab energy: 0.5659952407 au Two-electron bb energy: 0.0000000000 au Hartree energy: 1.1319904814 au Hartree aa energy: 0.2829976203 au Hartree ab energy: 0.5659952407 au Hartree bb energy: 0.2829976203 au Exchange energy: -0.5659952407 au Exchange a energy: -0.2829976203 au Exchange b energy: -0.2829976203 au ------------------------------------------------- Electronic energy: -1.5970735737 au Nuclear repulsion: 0.5039782959 au UHF energy: -1.0930952778 au ------------------------------------------------- UHF HOMO a energy: -14.028535 eV UHF LUMO a energy: 2.776149 eV UHF HOMOa-LUMOa gap: 16.804684 eV ------------------------------------------------- UHF HOMO b energy: -14.028535 eV UHF LUMO b energy: 2.776149 eV UHF HOMOb-LUMOb gap : 16.804684 eV ------------------------------------------------- S (exact) : 1.000000 S : 1.000000 (exact) : 0.000000 : 0.000000 ------------------------------------------------- Dipole moment (Debye) X Y Z Tot. -0.000000 -0.000000 -0.000000 0.000000 ------------------------------------------------- ----------------------------------------- UHF spin-up orbital coefficients ----------------------------------------- 1 2 3 4 5 1 -0.71022419 0.49626788 -0.09788983 -0.21521230 0.00000000 2 0.02900075 0.07669122 -0.19667968 0.34962699 0.00000000 3 0.07978020 -0.54444533 1.70771058 -1.92781679 0.00000000 4 0.06905153 1.68216068 -1.12725176 2.66225495 0.00000000 5 0.00000000 0.00000000 0.00000000 0.00000000 0.14590867 6 0.00000000 0.00000000 0.00000000 0.00000000 0.44963498 7 -0.00555529 0.02399732 0.01456943 0.11583544 0.00000000 8 0.00000000 0.00000000 0.00000000 0.00000000 -0.52339609 9 0.00000000 0.00000000 0.00000000 0.00000000 -1.61290750 10 0.00049053 -0.09145187 -0.03332176 -0.35064928 0.00000000 11 0.00000000 0.00000000 0.00000000 0.00000000 0.26710822 12 0.00000000 0.00000000 0.00000000 0.00000000 0.82312585 13 -0.02458884 0.06905851 0.01785723 0.51487411 0.00000000 14 -0.00108809 0.00489056 -0.01595544 0.01228068 0.00000000 15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 16 0.00000000 0.00000000 0.00000000 0.00000000 0.00148236 17 -0.00108809 0.00489056 -0.01595544 0.01228068 0.00000000 18 0.00000000 0.00000000 0.00000000 0.00000000 0.00456806 19 -0.00203184 0.00782315 -0.01686303 0.02293252 0.00000000 20 0.00041574 0.06269655 -0.20427261 0.21043583 0.00000000 21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 22 0.00000000 0.00000000 0.00000000 0.00000000 -0.00206609 23 0.00041574 0.06269655 -0.20427261 0.21043583 0.00000000 24 0.00000000 0.00000000 0.00000000 0.00000000 -0.00636690 25 -0.00435436 0.10085063 -0.18026167 0.35432972 0.00000000 26 0.00000000 0.00000000 0.00000000 0.00000000 0.21172420 27 0.00000000 0.00000000 0.00000000 0.00000000 0.29178602 28 -0.00186183 0.01694133 0.00725809 0.07136449 0.00000000 29 0.00000000 0.00000000 0.00000000 0.00000000 0.09468594 30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 31 0.00000000 0.00000000 0.00000000 0.00000000 0.09597103 32 0.00000000 0.00000000 0.00000000 0.00000000 0.65245337 33 -0.00186183 0.01694133 0.00725809 0.07136449 0.00000000 34 0.00000000 0.00000000 0.00000000 0.00000000 0.29574619 35 -0.00482028 0.05322692 0.01900926 0.21325103 0.00000000 36 -0.71022642 -0.49626656 -0.09788976 0.21521214 0.00000000 37 0.02900063 -0.07669117 -0.19668007 -0.34962631 0.00000000 38 0.07977979 0.54444322 1.70771363 1.92781316 0.00000000 39 0.06905121 -1.68215916 -1.12725788 -2.66225321 0.00000000 40 0.00000000 0.00000000 0.00000000 0.00000000 0.14590877 41 0.00000000 0.00000000 0.00000000 0.00000000 0.44963527 42 0.00555527 0.02399724 -0.01456928 0.11583564 0.00000000 43 0.00000000 0.00000000 0.00000000 0.00000000 -0.52339641 44 0.00000000 0.00000000 0.00000000 0.00000000 -1.61290850 45 -0.00049052 -0.09145160 0.03332127 -0.35064990 0.00000000 46 0.00000000 0.00000000 0.00000000 0.00000000 0.26710852 47 0.00000000 0.00000000 0.00000000 0.00000000 0.82312677 48 0.02458881 0.06905819 -0.01785669 0.51487462 0.00000000 49 -0.00108809 -0.00489054 -0.01595547 -0.01228065 0.00000000 50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 51 0.00000000 0.00000000 0.00000000 0.00000000 -0.00148235 52 -0.00108809 -0.00489054 -0.01595547 -0.01228065 0.00000000 53 0.00000000 0.00000000 0.00000000 0.00000000 -0.00456805 54 -0.00203184 -0.00782312 -0.01686307 -0.02293249 0.00000000 55 0.00041574 -0.06269634 -0.20427292 -0.21043533 0.00000000 56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 57 0.00000000 0.00000000 0.00000000 0.00000000 0.00206608 58 0.00041574 -0.06269634 -0.20427292 -0.21043533 0.00000000 59 0.00000000 0.00000000 0.00000000 0.00000000 0.00636688 60 -0.00435437 -0.10085043 -0.18026218 -0.35432931 0.00000000 61 0.00000000 0.00000000 0.00000000 0.00000000 0.21172433 62 0.00000000 0.00000000 0.00000000 0.00000000 0.29178620 63 0.00186182 0.01694128 -0.00725800 0.07136461 0.00000000 64 0.00000000 0.00000000 0.00000000 0.00000000 0.09468600 65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 66 0.00000000 0.00000000 0.00000000 0.00000000 0.09597109 67 0.00000000 0.00000000 0.00000000 0.00000000 0.65245378 68 0.00186182 0.01694128 -0.00725800 0.07136461 0.00000000 69 0.00000000 0.00000000 0.00000000 0.00000000 0.29574638 70 0.00482027 0.05322680 -0.01900896 0.21325130 0.00000000 6 7 8 9 10 1 0.00000000 0.17808627 0.00000000 0.00000000 0.31498692 2 0.00000000 0.10149537 0.00000000 0.00000000 0.09991618 3 0.00000000 -1.14862854 0.00000000 0.00000000 6.36536911 4 0.00000000 0.41683181 0.00000000 0.00000000 1.02034804 5 0.44963498 0.00000000 -0.30410425 -0.57669405 0.00000000 6 -0.14590867 0.00000000 -0.57669405 0.30410425 0.00000000 7 0.00000000 0.64682047 0.00000000 0.00000000 0.41993199 8 -1.61290750 0.00000000 1.11781409 2.11978864 0.00000000 9 0.52339609 0.00000000 2.11978864 -1.11781409 0.00000000 10 0.00000000 -2.31743988 0.00000000 0.00000000 -1.37001424 11 0.82312585 0.00000000 -0.77361597 -1.46706179 0.00000000 12 -0.26710822 0.00000000 -1.46706179 0.77361597 0.00000000 13 0.00000000 1.33701617 0.00000000 0.00000000 5.05749327 14 0.00000000 0.00651686 0.00000000 0.00000000 0.01097255 15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 16 0.00456806 0.00000000 0.00373135 0.00707601 0.00000000 17 0.00000000 0.00651686 0.00000000 0.00000000 0.01097255 18 -0.00148236 0.00000000 0.00707601 -0.00373135 0.00000000 19 0.00000000 -0.00805177 0.00000000 0.00000000 0.00031065 20 0.00000000 0.05156944 0.00000000 0.00000000 -0.15731652 21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 22 -0.00636690 0.00000000 -0.01552216 -0.02943576 0.00000000 23 0.00000000 0.05156944 0.00000000 0.00000000 -0.15731652 24 0.00206609 0.00000000 -0.02943576 0.01552216 0.00000000 25 0.00000000 0.09794742 0.00000000 0.00000000 0.72333879 26 0.65245337 0.00000000 -0.44014545 -0.83467844 0.00000000 27 -0.09468594 0.00000000 -0.37327955 0.19683903 0.00000000 28 0.00000000 0.42264373 0.00000000 0.00000000 0.25849618 29 0.29178602 0.00000000 -0.19683903 -0.37327955 0.00000000 30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 31 0.29574619 0.00000000 -0.19958221 -0.37848162 0.00000000 32 -0.21172420 0.00000000 -0.83467844 0.44014545 0.00000000 33 0.00000000 0.42264373 0.00000000 0.00000000 0.25849618 34 -0.09597103 0.00000000 -0.37848162 0.19958221 0.00000000 35 0.00000000 0.92736837 0.00000000 0.00000000 0.77691702 36 0.00000000 0.17808655 0.00000000 0.00000000 -0.31498906 37 0.00000000 0.10149525 0.00000000 0.00000000 -0.09991735 38 0.00000000 -1.14862662 0.00000000 0.00000000 -6.36536399 39 0.00000000 0.41683148 0.00000000 0.00000000 -1.02034844 40 0.44963527 0.00000000 0.30410403 0.57669364 0.00000000 41 -0.14590877 0.00000000 0.57669364 -0.30410403 0.00000000 42 0.00000000 -0.64682049 0.00000000 0.00000000 0.41993151 43 -1.61290850 0.00000000 -1.11781327 -2.11978709 0.00000000 44 0.52339641 0.00000000 -2.11978709 1.11781327 0.00000000 45 0.00000000 2.31743992 0.00000000 0.00000000 -1.37001249 46 0.82312677 0.00000000 0.77361564 1.46706117 0.00000000 47 -0.26710852 0.00000000 1.46706117 -0.77361564 0.00000000 48 0.00000000 -1.33701700 0.00000000 0.00000000 5.05749248 49 0.00000000 0.00651686 0.00000000 0.00000000 -0.01097259 50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 51 -0.00456805 0.00000000 0.00373135 0.00707601 0.00000000 52 0.00000000 0.00651686 0.00000000 0.00000000 -0.01097259 53 0.00148235 0.00000000 0.00707601 -0.00373135 0.00000000 54 0.00000000 -0.00805178 0.00000000 0.00000000 -0.00031072 55 0.00000000 0.05156934 0.00000000 0.00000000 0.15731566 56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 57 0.00636688 0.00000000 -0.01552215 -0.02943574 0.00000000 58 0.00000000 0.05156934 0.00000000 0.00000000 0.15731566 59 -0.00206608 0.00000000 -0.02943574 0.01552215 0.00000000 60 0.00000000 0.09794738 0.00000000 0.00000000 -0.72333949 61 0.65245378 0.00000000 0.44014513 0.83467783 0.00000000 62 -0.09468600 0.00000000 0.37327927 -0.19683889 0.00000000 63 0.00000000 -0.42264374 0.00000000 0.00000000 0.25849587 64 0.29178620 0.00000000 0.19683889 0.37327927 0.00000000 65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 66 0.29574638 0.00000000 0.19958206 0.37848135 0.00000000 67 -0.21172433 0.00000000 0.83467783 -0.44014513 0.00000000 68 0.00000000 -0.42264374 0.00000000 0.00000000 0.25849587 69 -0.09597109 0.00000000 0.37848135 -0.19958206 0.00000000 70 0.00000000 -0.92736841 0.00000000 0.00000000 0.77691632 11 12 13 14 15 1 -1.94101213 1.91107488 0.00000000 0.00000000 0.41516078 2 -0.93435437 1.36896339 0.00000000 0.00000000 0.28863586 3 4.35104523 -8.21550292 0.00000000 0.00000000 -1.27085498 4 -0.27970049 1.10078009 0.00000000 0.00000000 0.18264309 5 0.00000000 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-0.29616791 60 -0.89441911 0.00000000 0.00000000 5.55673278 0.00000000 61 0.00000000 2.48727471 2.41997685 0.00000000 0.67058318 62 0.00000000 1.08224655 -1.11234307 0.00000000 1.12315105 63 -1.10859658 0.00000000 0.00000000 5.11517552 0.00000000 64 0.00000000 1.11234307 1.08224655 0.00000000 0.29989392 65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 66 0.00000000 1.08716182 1.05774663 0.00000000 0.49828704 67 0.00000000 2.41997685 -2.48727471 0.00000000 2.51144209 68 -1.10859658 0.00000000 0.00000000 5.11517552 0.00000000 69 0.00000000 1.05774663 -1.08716182 0.00000000 1.86616525 70 -1.82577990 0.00000000 0.00000000 9.52865314 -0.00000000 66 67 68 69 70 1 0.00000000 -3.27835684 0.37910406 -54.49517100 -60.28549975 2 0.00000000 1.26000164 1.61801284 26.67423428 28.76998760 3 0.00000000 2.19880099 0.81435537 31.76112633 38.09045118 4 0.00000000 0.84740280 0.26183753 15.46733171 16.75799856 5 -0.64486069 0.00000000 0.00000000 0.00000000 0.00000000 6 0.17218503 0.00000000 0.00000000 0.00000000 0.00000000 7 0.00000000 0.22990566 -2.02223018 -0.07968198 1.14576600 8 4.67296163 0.00000000 0.00000000 0.00000000 0.00000000 9 -1.24773313 0.00000000 0.00000000 0.00000000 0.00000000 10 0.00000000 2.70633862 8.91256483 0.06265666 -3.67974286 11 -0.49923449 0.00000000 0.00000000 0.00000000 0.00000000 12 0.13330120 0.00000000 0.00000000 0.00000000 0.00000000 13 0.00000000 -0.48774344 1.70427740 -0.05476418 1.71419708 14 0.00000000 0.01987051 0.25920361 -3.51915355 -3.83048140 15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 16 -0.37676957 0.00000000 0.00000000 0.00000000 0.00000000 17 0.00000000 0.01987051 0.25920361 -3.51915355 -3.83048140 18 0.10060170 0.00000000 0.00000000 0.00000000 0.00000000 19 0.00000000 0.53522949 1.71748710 -3.61463682 -3.21222800 20 0.00000000 -0.05392211 0.46500884 -3.23238740 -3.80536082 21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 22 -0.29616791 0.00000000 0.00000000 0.00000000 0.00000000 23 0.00000000 -0.05392211 0.46500884 -3.23238740 -3.80536082 24 0.07908015 0.00000000 0.00000000 0.00000000 0.00000000 25 0.00000000 -0.96466626 4.18476504 -3.30775032 -3.01889067 26 -2.51144096 0.00000000 0.00000000 0.00000000 0.00000000 27 0.29989378 0.00000000 0.00000000 0.00000000 0.00000000 28 0.00000000 -0.42028314 -1.34608891 0.03036599 0.72886703 29 -1.12315054 0.00000000 0.00000000 0.00000000 0.00000000 30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 31 -1.86616476 0.00000000 0.00000000 0.00000000 0.00000000 32 0.67058288 0.00000000 0.00000000 0.00000000 0.00000000 33 0.00000000 -0.42028314 -1.34608891 0.03036599 0.72886703 34 0.49828690 0.00000000 0.00000000 0.00000000 0.00000000 35 0.00000000 -2.18063103 -0.47686995 0.00386335 2.58582336 36 0.00000000 -3.27835727 -0.37910384 -54.49517035 60.28550036 37 0.00000000 1.26000171 -1.61801288 26.67423397 -28.76998790 38 0.00000000 2.19880124 -0.81435549 31.76112591 -38.09045154 39 0.00000000 0.84740289 -0.26183759 15.46733153 -16.75799873 40 0.64486096 0.00000000 0.00000000 0.00000000 0.00000000 41 -0.17218510 0.00000000 0.00000000 0.00000000 0.00000000 42 0.00000000 -0.22990561 -2.02223017 0.07968200 1.14576599 43 -4.67296361 0.00000000 0.00000000 0.00000000 0.00000000 44 1.24773365 0.00000000 0.00000000 0.00000000 0.00000000 45 0.00000000 -2.70633904 8.91256478 -0.06265671 -3.67974286 46 0.49923462 0.00000000 0.00000000 0.00000000 0.00000000 47 -0.13330124 0.00000000 0.00000000 0.00000000 0.00000000 48 0.00000000 0.48774351 1.70427740 0.05476420 1.71419708 49 0.00000000 0.01987053 -0.25920362 -3.51915350 3.83048144 50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 51 -0.37676956 0.00000000 0.00000000 0.00000000 0.00000000 52 0.00000000 0.01987053 -0.25920362 -3.51915350 3.83048144 53 0.10060170 0.00000000 0.00000000 0.00000000 0.00000000 54 0.00000000 0.53522950 -1.71748712 -3.61463678 3.21222804 55 0.00000000 -0.05392214 -0.46500883 -3.23238736 3.80536085 56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 57 -0.29616791 0.00000000 0.00000000 0.00000000 0.00000000 58 0.00000000 -0.05392214 -0.46500883 -3.23238736 3.80536085 59 0.07908015 0.00000000 0.00000000 0.00000000 0.00000000 60 0.00000000 -0.96466633 -4.18476502 -3.30775029 3.01889070 61 2.51144209 0.00000000 0.00000000 0.00000000 0.00000000 62 -0.29989392 0.00000000 0.00000000 0.00000000 0.00000000 63 0.00000000 0.42028325 -1.34608890 -0.03036598 0.72886703 64 1.12315105 0.00000000 0.00000000 0.00000000 0.00000000 65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 66 1.86616525 0.00000000 0.00000000 0.00000000 0.00000000 67 -0.67058318 0.00000000 0.00000000 0.00000000 0.00000000 68 0.00000000 0.42028325 -1.34608890 -0.03036598 0.72886703 69 -0.49828704 0.00000000 0.00000000 0.00000000 0.00000000 70 0.00000000 2.18063131 -0.47686992 -0.00386332 2.58582336 --------------------------------------- UHF spin-up orbital energies --------------------------------------- 1 1 -0.51553917 2 0.10202158 3 0.22692988 4 0.39820710 5 0.44265454 6 0.44265454 7 0.68729838 8 0.71740377 9 0.71740377 10 1.02399898 11 1.11140179 12 1.26542445 13 1.71289612 14 1.71289612 15 1.87953473 16 1.91916391 17 1.91916391 18 2.08937420 19 2.08937420 20 2.24806183 21 2.24806183 22 2.41030092 23 2.41030092 24 2.45277020 25 2.94700832 26 3.10990819 27 3.10990819 28 3.19999812 29 3.26382711 30 4.31178340 31 4.39138870 32 4.39138870 33 4.52202695 34 4.64426713 35 4.64426713 36 5.66616307 37 5.66616307 38 5.81810495 39 5.85626680 40 5.85626680 41 6.33184219 42 6.33184219 43 6.34455088 44 6.34455088 45 7.34243589 46 7.34243589 47 7.49165351 48 8.09916018 49 8.09916018 50 8.15122471 51 8.15122471 52 8.29725726 53 8.29725726 54 8.42895188 55 8.42895188 56 8.74016273 57 8.93433022 58 9.37450212 59 9.37450212 60 9.51215423 61 9.72885584 62 9.73686445 63 9.73686445 64 10.03494711 65 10.06065983 66 10.06065983 67 10.72811871 68 12.82370547 69 22.50851381 70 26.12648502 --------------------------------------- UHF spin-down orbital energies --------------------------------------- 1 1 -0.51553917 2 0.10202158 3 0.22692988 4 0.39820710 5 0.44265454 6 0.44265454 7 0.68729838 8 0.71740377 9 0.71740377 10 1.02399898 11 1.11140179 12 1.26542445 13 1.71289612 14 1.71289612 15 1.87953473 16 1.91916391 17 1.91916391 18 2.08937420 19 2.08937420 20 2.24806183 21 2.24806183 22 2.41030092 23 2.41030092 24 2.45277020 25 2.94700832 26 3.10990819 27 3.10990819 28 3.19999812 29 3.26382711 30 4.31178340 31 4.39138870 32 4.39138870 33 4.52202695 34 4.64426713 35 4.64426713 36 5.66616307 37 5.66616307 38 5.81810495 39 5.85626680 40 5.85626680 41 6.33184219 42 6.33184219 43 6.34455088 44 6.34455088 45 7.34243589 46 7.34243589 47 7.49165351 48 8.09916018 49 8.09916018 50 8.15122471 51 8.15122471 52 8.29725726 53 8.29725726 54 8.42895188 55 8.42895188 56 8.74016273 57 8.93433022 58 9.37450212 59 9.37450212 60 9.51215423 61 9.72885584 62 9.73686445 63 9.73686445 64 10.03494711 65 10.06065983 66 10.06065983 67 10.72811871 68 12.82370547 69 22.50851381 70 26.12648502 Total CPU time for UHF = 8.062 seconds AO to MO transformation... Please be patient Total CPU time for AO to MO transformation = 15.485 seconds ************************************************ | Configuration Interaction Singles | ************************************************ ------------------------------------------------------------- UCIS calculation: spin-conserved manifold ------------------------------------------------------------- | State | Excitation energy (au) | Excitation energy (eV) | ------------------------------------------------------------- | 1 | 0.210023 | 5.715020 | | 2 | 0.396891 | 10.799954 | | 3 | 0.434542 | 11.824481 | | 4 | 0.521841 | 14.200012 | | 5 | 0.535184 | 14.563086 | | 6 | 0.535184 | 14.563086 | | 7 | 0.573278 | 15.599692 | | 8 | 0.659376 | 17.942526 | | 9 | 0.659376 | 17.942526 | | 10 | 0.680521 | 18.517931 | | 11 | 0.826565 | 22.491967 | | 12 | 0.864943 | 23.536303 | | 13 | 0.864943 | 23.536303 | | 14 | 0.889839 | 24.213755 | | 15 | 0.909104 | 24.737990 | | 16 | 0.909104 | 24.737990 | | 17 | 1.188893 | 32.351429 | | 18 | 1.198831 | 32.621846 | | 19 | 1.227548 | 33.403277 | | 20 | 1.297306 | 35.301501 | ------------------------------------------------------------- --------------------------------------------------------------- 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 -1.615169 2.608771 0.690265 3 -0.000000 0.000000 0.000003 0.000000 0.000000 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 -0.707776 1.111433 0.000000 1.736231 0.763219 9 1.111433 0.707776 -0.000000 1.736231 0.763219 10 0.000000 0.000000 0.625571 0.391340 0.177543 11 0.000000 0.000000 -0.000001 0.000000 0.000000 12 -0.000000 -0.000000 -0.000000 0.000000 0.000000 13 0.000000 -0.000000 -0.000000 0.000000 0.000000 14 -0.000000 -0.000000 -0.000000 0.000000 0.000000 15 -0.000000 -0.000000 -0.000000 0.000000 0.000000 16 0.000000 -0.000000 0.000000 0.000000 0.000000 17 0.000000 0.000000 -0.000000 0.000000 0.000000 18 0.000000 0.000000 -0.000000 0.000000 0.000000 19 -0.000000 0.000000 0.023115 0.000534 0.000437 20 0.000000 0.000000 0.000000 0.000000 0.000000 --------------------------------------------------------------- ------------------------------------------------------------- Excitation n. 1: 5.715020 eV f = 0.0000 = 2.0000 ------------------------------------------------------------- 1A -> 2A = -0.638434 1A -> 4A = 0.296312 1B -> 2B = -0.638434 1B -> 4B = 0.296312 ------------------------------------------------------------- Excitation n. 2: 10.799954 eV f = 0.6903 = 0.0000 ------------------------------------------------------------- 1A -> 2A = -0.706567 1B -> 2B = 0.706567 ------------------------------------------------------------- Excitation n. 3: 11.824481 eV f = 0.0000 = 2.0000 ------------------------------------------------------------- 1A -> 3A = -0.699095 1B -> 3B = -0.699095 ------------------------------------------------------------- Excitation n. 4: 14.200012 eV f = 0.0000 = 0.0000 ------------------------------------------------------------- 1A -> 3A = 0.706881 1B -> 3B = -0.706881 ------------------------------------------------------------- Excitation n. 5: 14.563086 eV f = 0.0000 = 2.0000 ------------------------------------------------------------- 1A -> 5A = -0.569326 1A -> 6A = -0.415149 1B -> 5B = -0.308799 1B -> 6B = 0.633343 ------------------------------------------------------------- Excitation n. 6: 14.563086 eV f = 0.0000 = 2.0000 ------------------------------------------------------------- 1A -> 5A = -0.415149 1A -> 6A = 0.569326 1B -> 5B = -0.633343 1B -> 6B = -0.308799 ------------------------------------------------------------- Excitation n. 7: 15.599692 eV f = 0.0000 = 2.0000 ------------------------------------------------------------- 1A -> 2A = -0.303481 1A -> 4A = -0.630214 1B -> 2B = -0.303481 1B -> 4B = -0.630214 ------------------------------------------------------------- Excitation n. 8: 17.942526 eV f = 0.7632 = 0.0000 ------------------------------------------------------------- 1A -> 5A = -0.450029 1A -> 6A = 0.545309 1B -> 5B = 0.652925 1B -> 6B = 0.271250 ------------------------------------------------------------- Excitation n. 9: 17.942526 eV f = 0.7632 = 0.0000 ------------------------------------------------------------- 1A -> 5A = -0.545309 1A -> 6A = -0.450029 1B -> 5B = 0.271250 1B -> 6B = -0.652925 ------------------------------------------------------------- Excitation n. 10: 18.517931 eV f = 0.1775 = 0.0000 ------------------------------------------------------------- 1A -> 4A = -0.706357 1B -> 4B = 0.706357 ------------------------------------------------------------- Excitation n. 11: 22.491967 eV f = 0.0000 = 2.0000 ------------------------------------------------------------- 1A -> 7A = -0.701386 1B -> 7B = -0.701386 ------------------------------------------------------------- Excitation n. 12: 23.536303 eV f = 0.0000 = 2.0000 ------------------------------------------------------------- 1A -> 8A = 0.680993 1A -> 9A = -0.185173 1B -> 8B = -0.705690 ------------------------------------------------------------- Excitation n. 13: 23.536303 eV f = 0.0000 = 2.0000 ------------------------------------------------------------- 1A -> 8A = -0.185173 1A -> 9A = -0.680993 1B -> 9B = 0.705690 ------------------------------------------------------------- Excitation n. 14: 24.213755 eV f = 0.0000 = 0.0000 ------------------------------------------------------------- 1A -> 7A = 0.705154 1B -> 7B = -0.705154 ------------------------------------------------------------- Excitation n. 15: 24.737990 eV f = 0.0000 = 0.0000 ------------------------------------------------------------- 1A -> 8A = 0.686726 1A -> 9A = -0.166963 1B -> 8B = 0.706266 ------------------------------------------------------------- Excitation n. 16: 24.737990 eV f = 0.0000 = 0.0000 ------------------------------------------------------------- 1A -> 8A = -0.166963 1A -> 9A = -0.686726 1B -> 9B = -0.706266 ------------------------------------------------------------- Excitation n. 17: 32.351429 eV f = 0.0000 = 2.0000 ------------------------------------------------------------- 1A -> 10A = 0.694375 1B -> 10B = -0.694375 ------------------------------------------------------------- Excitation n. 18: 32.621846 eV f = 0.0000 = 2.0000 ------------------------------------------------------------- 1A -> 11A = -0.699799 1B -> 11B = 0.699799 ------------------------------------------------------------- Excitation n. 19: 33.403277 eV f = 0.0004 = 0.0000 ------------------------------------------------------------- 1A -> 10A = -0.705950 1B -> 10B = -0.705950 ------------------------------------------------------------- Excitation n. 20: 35.301501 eV f = 0.0000 = 0.0000 ------------------------------------------------------------- 1A -> 11A = -0.705151 1B -> 11B = -0.705151 Thomas-Reiche-Kuhn sum rule = 2.394684 Total CPU time for CIS = 0.006 seconds Total CPU time for QuAcK = 24.705 seconds