diff --git a/output/cbutadiene/cbutadiene_rect_sf_adc2_ccpvtz.log b/output/cbutadiene/SF-ADC/cbutadiene_rect_sf_adc2_ccpvtz.log similarity index 100% rename from output/cbutadiene/cbutadiene_rect_sf_adc2_ccpvtz.log rename to output/cbutadiene/SF-ADC/cbutadiene_rect_sf_adc2_ccpvtz.log diff --git a/output/cbutadiene/cbutadiene_rect_sf_adc2_x.log b/output/cbutadiene/SF-ADC/cbutadiene_rect_sf_adc2_x.log similarity index 100% rename from output/cbutadiene/cbutadiene_rect_sf_adc2_x.log rename to output/cbutadiene/SF-ADC/cbutadiene_rect_sf_adc2_x.log diff --git a/output/cbutadiene/cbutadiene_rect_sf_adc3.log b/output/cbutadiene/SF-ADC/cbutadiene_rect_sf_adc3.log similarity index 100% rename from output/cbutadiene/cbutadiene_rect_sf_adc3.log rename to output/cbutadiene/SF-ADC/cbutadiene_rect_sf_adc3.log diff --git a/output/cbutadiene/cbutadiene_square_sf_adc2.log b/output/cbutadiene/SF-ADC/cbutadiene_square_sf_adc2.log similarity index 100% rename from output/cbutadiene/cbutadiene_square_sf_adc2.log rename to output/cbutadiene/SF-ADC/cbutadiene_square_sf_adc2.log diff --git a/output/cbutadiene/cbutadiene_rectangular.out b/output/cbutadiene/SF-BSE/cbutadiene_rectangular.out similarity index 100% rename from output/cbutadiene/cbutadiene_rectangular.out rename to output/cbutadiene/SF-BSE/cbutadiene_rectangular.out diff --git a/output/cbutadiene/cbutadiene_rectangular_dynamical_correction.out b/output/cbutadiene/SF-BSE/cbutadiene_rectangular_dynamical_correction.out similarity index 100% rename from output/cbutadiene/cbutadiene_rectangular_dynamical_correction.out rename to output/cbutadiene/SF-BSE/cbutadiene_rectangular_dynamical_correction.out diff --git a/output/cbutadiene/cbutadiene_square.out b/output/cbutadiene/SF-BSE/cbutadiene_square.out similarity index 100% rename from output/cbutadiene/cbutadiene_square.out rename to output/cbutadiene/SF-BSE/cbutadiene_square.out diff --git a/output/cbutadiene/cbutadiene_square_sf_bse_dynamical_correction.out b/output/cbutadiene/SF-BSE/cbutadiene_square_sf_bse_dynamical_correction.out similarity index 100% rename from output/cbutadiene/cbutadiene_square_sf_bse_dynamical_correction.out rename to output/cbutadiene/SF-BSE/cbutadiene_square_sf_bse_dynamical_correction.out diff --git a/output/cbutadiene/cbutadiene_square_sf_cis.out b/output/cbutadiene/SF-CIS/cbutadiene_square_sf_cis.out similarity index 100% rename from output/cbutadiene/cbutadiene_square_sf_cis.out rename to output/cbutadiene/SF-CIS/cbutadiene_square_sf_cis.out diff --git a/output/cbutadiene/cbutadiene_rectangular_dynamical_correction_no_dTDA.out b/output/cbutadiene/cbutadiene_rectangular_dynamical_correction_no_dTDA.out deleted file mode 100644 index f30dcf7..0000000 --- a/output/cbutadiene/cbutadiene_rectangular_dynamical_correction_no_dTDA.out +++ /dev/null @@ -1,17495 +0,0 @@ -2080 significant shell pairs computed in 0.010935 seconds -0 -Computed Electron repulsion integrals Integrals in parallel in 499.555469 seconds - - ****************************************************************************************** - * QuAcK QuAcK QuAcK * - * __ __ __ __ __ __ __ __ __ * - * <(o )___ <(o )___ <(o )___ <(o )___ <(o )___ <(o )___ <(o )___ <(o )___ <(o )___ * - * ( ._> / ( ._> / ( ._> / ( ._> / ( ._> / ( ._> / ( ._> / ( ._> / ( ._> / * - *|--------------------------------------------------------------------------------------|* - ****************************************************************************************** - - ---------------------- - Number of atoms 8 - ---------------------- - - ---------------------- -Number of spin-up electron 15 -Number of spin-down electron 13 - Total number of electron 28 - ---------------------- - - ---------------------- -Number of core electron 0 -Number of Rydberg electron 0 - ---------------------- - - ------------------ - Molecular geometry - ------------------ - Atom n. 1 - Z = 6.0000000000 - Atom coordinates: 1.4796555562 1.2689510932 -0.0000000000 - Atom n. 2 - Z = 6.0000000000 - Atom coordinates: -1.4796555562 1.2689510932 0.0000000000 - Atom n. 3 - Z = 6.0000000000 - Atom coordinates: -1.4796555562 -1.2689510932 0.0000000000 - Atom n. 4 - Z = 6.0000000000 - Atom coordinates: 1.4796555562 -1.2689510932 -0.0000000000 - Atom n. 5 - Z = 1.0000000000 - Atom coordinates: 2.9125192873 2.7063233843 -0.0000000000 - Atom n. 6 - Z = 1.0000000000 - Atom coordinates: -2.9125192873 2.7063233843 0.0000000000 - Atom n. 7 - Z = 1.0000000000 - Atom coordinates: -2.9125192873 -2.7063233843 0.0000000000 - Atom n. 8 - Z = 1.0000000000 - Atom coordinates: 2.9125192873 -2.7063233843 -0.0000000000 - - ------------------ - Nuclear repulsion energy = 98.8821559841 - ------------------ - - Gaussian basis set - ------------------ - Atom n. 1 - number of shells 10 - ------------------ - s-type shell with K = 10 - Exponents Contraction - 8236.0000000000 0.0005310000 - 1235.0000000000 0.0041080000 - 280.8000000000 0.0210870000 - 79.2700000000 0.0818530000 - 25.5900000000 0.2348170000 - 8.9970000000 0.4344010000 - 3.3190000000 0.3461290000 - 0.9059000000 0.0393780000 - 0.3643000000 -0.0089830000 - 0.1285000000 0.0023850000 - s-type shell with K = 10 - Exponents Contraction - 8236.0000000000 -0.0001130000 - 1235.0000000000 -0.0008780000 - 280.8000000000 -0.0045400000 - 79.2700000000 -0.0181330000 - 25.5900000000 -0.0557600000 - 8.9970000000 -0.1268950000 - 3.3190000000 -0.1703520000 - 0.9059000000 0.1403820000 - 0.3643000000 0.5986840000 - 0.1285000000 0.3953890000 - s-type shell with K = 1 - Exponents Contraction - 0.9059000000 1.0000000000 - s-type shell with K = 1 - Exponents Contraction - 0.1285000000 1.0000000000 - p-type shell with K = 5 - Exponents Contraction - 18.7100000000 0.0140310000 - 4.1330000000 0.0868660000 - 1.2000000000 0.2902160000 - 0.3827000000 0.5010080000 - 0.1209000000 0.3434060000 - p-type shell with K = 1 - Exponents Contraction - 0.3827000000 1.0000000000 - p-type shell with K = 1 - Exponents Contraction - 0.1209000000 1.0000000000 - d-type shell with K = 1 - Exponents Contraction - 1.0970000000 1.0000000000 - d-type shell with K = 1 - Exponents Contraction - 0.3180000000 1.0000000000 - f-type shell with K = 1 - Exponents Contraction - 0.7610000000 1.0000000000 - ------------------ - Atom n. 2 - number of shells 10 - ------------------ - s-type shell with K = 10 - Exponents Contraction - 8236.0000000000 0.0005310000 - 1235.0000000000 0.0041080000 - 280.8000000000 0.0210870000 - 79.2700000000 0.0818530000 - 25.5900000000 0.2348170000 - 8.9970000000 0.4344010000 - 3.3190000000 0.3461290000 - 0.9059000000 0.0393780000 - 0.3643000000 -0.0089830000 - 0.1285000000 0.0023850000 - s-type shell with K = 10 - Exponents Contraction - 8236.0000000000 -0.0001130000 - 1235.0000000000 -0.0008780000 - 280.8000000000 -0.0045400000 - 79.2700000000 -0.0181330000 - 25.5900000000 -0.0557600000 - 8.9970000000 -0.1268950000 - 3.3190000000 -0.1703520000 - 0.9059000000 0.1403820000 - 0.3643000000 0.5986840000 - 0.1285000000 0.3953890000 - s-type shell with K = 1 - Exponents Contraction - 0.9059000000 1.0000000000 - s-type shell with K = 1 - Exponents Contraction - 0.1285000000 1.0000000000 - p-type shell with K = 5 - Exponents Contraction - 18.7100000000 0.0140310000 - 4.1330000000 0.0868660000 - 1.2000000000 0.2902160000 - 0.3827000000 0.5010080000 - 0.1209000000 0.3434060000 - p-type shell with K = 1 - Exponents Contraction - 0.3827000000 1.0000000000 - p-type shell with K = 1 - Exponents Contraction - 0.1209000000 1.0000000000 - d-type shell with K = 1 - Exponents Contraction - 1.0970000000 1.0000000000 - d-type shell with K = 1 - Exponents Contraction - 0.3180000000 1.0000000000 - f-type shell with K = 1 - Exponents Contraction - 0.7610000000 1.0000000000 - ------------------ - Atom n. 3 - number of shells 10 - ------------------ - s-type shell with K = 10 - Exponents Contraction - 8236.0000000000 0.0005310000 - 1235.0000000000 0.0041080000 - 280.8000000000 0.0210870000 - 79.2700000000 0.0818530000 - 25.5900000000 0.2348170000 - 8.9970000000 0.4344010000 - 3.3190000000 0.3461290000 - 0.9059000000 0.0393780000 - 0.3643000000 -0.0089830000 - 0.1285000000 0.0023850000 - s-type shell with K = 10 - Exponents Contraction - 8236.0000000000 -0.0001130000 - 1235.0000000000 -0.0008780000 - 280.8000000000 -0.0045400000 - 79.2700000000 -0.0181330000 - 25.5900000000 -0.0557600000 - 8.9970000000 -0.1268950000 - 3.3190000000 -0.1703520000 - 0.9059000000 0.1403820000 - 0.3643000000 0.5986840000 - 0.1285000000 0.3953890000 - s-type shell with K = 1 - Exponents Contraction - 0.9059000000 1.0000000000 - s-type shell with K = 1 - Exponents Contraction - 0.1285000000 1.0000000000 - p-type shell with K = 5 - Exponents Contraction - 18.7100000000 0.0140310000 - 4.1330000000 0.0868660000 - 1.2000000000 0.2902160000 - 0.3827000000 0.5010080000 - 0.1209000000 0.3434060000 - p-type shell with K = 1 - Exponents Contraction - 0.3827000000 1.0000000000 - p-type shell with K = 1 - Exponents Contraction - 0.1209000000 1.0000000000 - d-type shell with K = 1 - Exponents Contraction - 1.0970000000 1.0000000000 - d-type shell with K = 1 - Exponents Contraction - 0.3180000000 1.0000000000 - f-type shell with K = 1 - Exponents Contraction - 0.7610000000 1.0000000000 - ------------------ - Atom n. 4 - number of shells 10 - ------------------ - s-type shell with K = 10 - Exponents Contraction - 8236.0000000000 0.0005310000 - 1235.0000000000 0.0041080000 - 280.8000000000 0.0210870000 - 79.2700000000 0.0818530000 - 25.5900000000 0.2348170000 - 8.9970000000 0.4344010000 - 3.3190000000 0.3461290000 - 0.9059000000 0.0393780000 - 0.3643000000 -0.0089830000 - 0.1285000000 0.0023850000 - s-type shell with K = 10 - Exponents Contraction - 8236.0000000000 -0.0001130000 - 1235.0000000000 -0.0008780000 - 280.8000000000 -0.0045400000 - 79.2700000000 -0.0181330000 - 25.5900000000 -0.0557600000 - 8.9970000000 -0.1268950000 - 3.3190000000 -0.1703520000 - 0.9059000000 0.1403820000 - 0.3643000000 0.5986840000 - 0.1285000000 0.3953890000 - s-type shell with K = 1 - Exponents Contraction - 0.9059000000 1.0000000000 - s-type shell with K = 1 - Exponents Contraction - 0.1285000000 1.0000000000 - p-type shell with K = 5 - Exponents Contraction - 18.7100000000 0.0140310000 - 4.1330000000 0.0868660000 - 1.2000000000 0.2902160000 - 0.3827000000 0.5010080000 - 0.1209000000 0.3434060000 - p-type shell with K = 1 - Exponents Contraction - 0.3827000000 1.0000000000 - p-type shell with K = 1 - Exponents Contraction - 0.1209000000 1.0000000000 - d-type shell with K = 1 - Exponents Contraction - 1.0970000000 1.0000000000 - d-type shell with K = 1 - Exponents Contraction - 0.3180000000 1.0000000000 - f-type shell with K = 1 - Exponents Contraction - 0.7610000000 1.0000000000 - ------------------ - Atom n. 5 - number of shells 6 - ------------------ - s-type shell with K = 5 - Exponents Contraction - 33.8700000000 0.0060680000 - 5.0950000000 0.0453080000 - 1.1590000000 0.2028220000 - 0.3258000000 0.5039030000 - 0.1027000000 0.3834210000 - s-type shell with K = 1 - Exponents Contraction - 0.3258000000 1.0000000000 - s-type shell with K = 1 - Exponents Contraction - 0.1027000000 1.0000000000 - p-type shell with K = 1 - Exponents Contraction - 1.4070000000 1.0000000000 - p-type shell with K = 1 - Exponents Contraction - 0.3880000000 1.0000000000 - d-type shell with K = 1 - Exponents Contraction - 1.0570000000 1.0000000000 - ------------------ - Atom n. 6 - number of shells 6 - ------------------ - s-type shell with K = 5 - Exponents Contraction - 33.8700000000 0.0060680000 - 5.0950000000 0.0453080000 - 1.1590000000 0.2028220000 - 0.3258000000 0.5039030000 - 0.1027000000 0.3834210000 - s-type shell with K = 1 - Exponents Contraction - 0.3258000000 1.0000000000 - s-type shell with K = 1 - Exponents Contraction - 0.1027000000 1.0000000000 - p-type shell with K = 1 - Exponents Contraction - 1.4070000000 1.0000000000 - p-type shell with K = 1 - Exponents Contraction - 0.3880000000 1.0000000000 - d-type shell with K = 1 - Exponents Contraction - 1.0570000000 1.0000000000 - ------------------ - Atom n. 7 - number of shells 6 - ------------------ - s-type shell with K = 5 - Exponents Contraction - 33.8700000000 0.0060680000 - 5.0950000000 0.0453080000 - 1.1590000000 0.2028220000 - 0.3258000000 0.5039030000 - 0.1027000000 0.3834210000 - s-type shell with K = 1 - Exponents Contraction - 0.3258000000 1.0000000000 - s-type shell with K = 1 - Exponents Contraction - 0.1027000000 1.0000000000 - p-type shell with K = 1 - Exponents Contraction - 1.4070000000 1.0000000000 - p-type shell with K = 1 - Exponents Contraction - 0.3880000000 1.0000000000 - d-type shell with K = 1 - Exponents Contraction - 1.0570000000 1.0000000000 - ------------------ - Atom n. 8 - number of shells 6 - ------------------ - s-type shell with K = 5 - Exponents Contraction - 33.8700000000 0.0060680000 - 5.0950000000 0.0453080000 - 1.1590000000 0.2028220000 - 0.3258000000 0.5039030000 - 0.1027000000 0.3834210000 - s-type shell with K = 1 - Exponents Contraction - 0.3258000000 1.0000000000 - s-type shell with K = 1 - Exponents Contraction - 0.1027000000 1.0000000000 - p-type shell with K = 1 - Exponents Contraction - 1.4070000000 1.0000000000 - p-type shell with K = 1 - Exponents Contraction - 0.3880000000 1.0000000000 - d-type shell with K = 1 - Exponents Contraction - 1.0570000000 1.0000000000 - ------------------ - Number of shells 64 - ------------------ - - ------------------ - Number of basis functions 200 - ------------------ - - Scaling integrals by 1.0000000000000000 - - Total CPU time for reading integrals = 553.728 seconds - - - Lowdin orthogonalization - - - ************************************************ - * Unrestricted Hartree-Fock calculation * - ************************************************ - - - ---------------------------------------------------------- - | # | E(UHF) | Ex(UHF) | Conv | - ---------------------------------------------------------- - | 1 | -122.1107031933 | -29.2357074301 | 1.000000 | - | 2 | -126.1051995597 | -18.9714527624 | 0.546417 | - | 3 | -153.4623092547 | -22.3636163876 | 0.059030 | - | 4 | -153.6327628620 | -22.2496065000 | 0.026317 | - | 5 | -153.6551439113 | -22.2059186762 | 0.016742 | - | 6 | -153.6615108002 | -22.1653185491 | 0.011174 | - | 7 | -153.6649694306 | -22.1364074108 | 0.006646 | - | 8 | -153.6667296817 | -22.1068985705 | 0.001992 | - | 9 | -153.6668797072 | -22.1075890613 | 0.001238 | - | 10 | -153.6669411172 | -22.1094815117 | 0.000718 | - | 11 | -153.6669655018 | -22.1098401907 | 0.000576 | - | 12 | -153.6669825351 | -22.1143275650 | 0.000465 | - | 13 | -153.6669808990 | -22.1131690689 | 0.000418 | - | 14 | -153.6669839443 | -22.1129039547 | 0.000347 | - | 15 | -153.6669893819 | -22.1117526012 | 0.000142 | - | 16 | -153.6669878671 | -22.1106855894 | 0.000288 | - | 17 | -153.6669877479 | -22.1105933714 | 0.000294 | - | 18 | -153.6669889807 | -22.1112623809 | 0.000211 | - | 19 | -153.6669885114 | -22.1112861307 | 0.000215 | - | 20 | -153.6669867528 | -22.1108470143 | 0.000289 | - | 21 | -153.6669906090 | -22.1121914613 | 0.000099 | - | 22 | -153.6669888407 | -22.1137589644 | 0.000251 | - | 23 | -153.6669883522 | -22.1138854893 | 0.000266 | - | 24 | -153.6669906395 | -22.1121472195 | 0.000090 | - | 25 | -153.6669906846 | -22.1128389723 | 0.000163 | - | 26 | -153.6669907512 | -22.1125787635 | 0.000139 | - | 27 | -153.6669902848 | -22.1127149725 | 0.000172 | - | 28 | -153.6669895848 | -22.1128674053 | 0.000211 | - | 29 | -153.6669781387 | -22.1144440350 | 0.000558 | - | 30 | -153.6669843312 | -22.1137385476 | 0.000408 | - | 31 | -153.6669913031 | -22.1122193362 | 0.000069 | - | 32 | -153.6669913933 | -22.1117132184 | 0.000104 | - | 33 | -153.6669915077 | -22.1119193182 | 0.000078 | - | 34 | -153.6669914838 | -22.1118835340 | 0.000084 | - | 35 | -153.6669913965 | -22.1118279539 | 0.000093 | - | 36 | -153.6669914311 | -22.1118467715 | 0.000090 | - | 37 | -153.6669916950 | -22.1120538369 | 0.000054 | - | 38 | -153.6669918316 | -22.1124173034 | 0.000050 | - | 39 | -153.6669918355 | -22.1123672658 | 0.000045 | - | 40 | -153.6669918127 | -22.1123961330 | 0.000050 | - | 41 | -153.6669917906 | -22.1124085053 | 0.000055 | - | 42 | -153.6669917490 | -22.1124488919 | 0.000063 | - | 43 | -153.6669917490 | -22.1124415205 | 0.000062 | - | 44 | -153.6669918982 | -22.1122658329 | 0.000023 | - | 45 | -153.6669919187 | -22.1122006005 | 0.000020 | - | 46 | -153.6669919196 | -22.1121616284 | 0.000025 | - | 47 | -153.6669919156 | -22.1121540485 | 0.000026 | - | 48 | -153.6669919117 | -22.1121464321 | 0.000028 | - | 49 | -153.6669918889 | -22.1121060689 | 0.000035 | - | 50 | -153.6669918974 | -22.1121188877 | 0.000032 | - | 51 | -153.6669919493 | -22.1123258929 | 0.000016 | - | 52 | -153.6669919498 | -22.1123073071 | 0.000014 | - | 53 | -153.6669919495 | -22.1123089922 | 0.000015 | - | 54 | -153.6669919471 | -22.1123159120 | 0.000016 | - | 55 | -153.6669919455 | -22.1123228976 | 0.000018 | - | 56 | -153.6669919533 | -22.1122952655 | 0.000012 | - | 57 | -153.6669919589 | -22.1122388491 | 0.000008 | - | 58 | -153.6669919589 | -22.1122427082 | 0.000007 | - | 59 | -153.6669919587 | -22.1122422136 | 0.000008 | - | 60 | -153.6669919590 | -22.1122441614 | 0.000007 | - | 61 | -153.6669919608 | -22.1122593571 | 0.000005 | - | 62 | -153.6669919614 | -22.1122746672 | 0.000003 | - | 63 | -153.6669919616 | -22.1122888276 | 0.000005 | - | 64 | -153.6669919616 | -22.1122867776 | 0.000004 | - | 65 | -153.6669919616 | -22.1122868478 | 0.000004 | - | 66 | -153.6669919617 | -22.1122853135 | 0.000004 | - | 67 | -153.6669919618 | -22.1122843489 | 0.000004 | - | 68 | -153.6669919623 | -22.1122585769 | 0.000003 | - | 69 | -153.6669919627 | -22.1122851973 | 0.000002 | - | 70 | -153.6669919628 | -22.1122777163 | 0.000000 | - | 71 | -153.6669919628 | -22.1122782560 | 0.000000 | - | 72 | -153.6669919628 | -22.1122782845 | 0.000000 | - | 73 | -153.6669919628 | -22.1122780768 | 0.000000 | - | 74 | -153.6669919628 | -22.1122767368 | 0.000000 | - | 75 | -153.6669919628 | -22.1122768377 | 0.000000 | - | 76 | -153.6669919628 | -22.1122766001 | 0.000000 | - | 77 | -153.6669919628 | -22.1122781315 | 0.000000 | - | 78 | -153.6669919628 | -22.1122779819 | 0.000000 | - | 79 | -153.6669919628 | -22.1122780489 | 0.000000 | - | 80 | -153.6669919628 | -22.1122780380 | 0.000000 | - | 81 | -153.6669919628 | -22.1122775848 | 0.000000 | - ---------------------------------------------------------- - - ------------------------------------------------- - Summary - ------------------------------------------------- - One-electron energy: -401.8909506165 au - One-electron a energy: -210.7027146009 au - One-electron b energy: -191.1882360156 au - Kinetic energy: 153.5357462234 au - Kinetic a energy: 78.0377410320 au - Kinetic b energy: 75.4980051914 au - Potential energy: -555.4266968399 au - Potential a energy: -288.7404556329 au - Potential b energy: -266.6862412070 au - ------------------------------------------------- - Two-electron energy: 149.3418026696 au - Two-electron aa energy: 36.6042126941 au - Two-electron ab energy: 85.3702671717 au - Two-electron bb energy: 27.3673228039 au - Hartree energy: 171.4540802544 au - Hartree aa energy: 48.0908226463 au - Hartree ab energy: 85.3702671717 au - Hartree bb energy: 37.9929904364 au - Exchange energy: -22.1122775848 au - Exchange a energy: -11.4866099522 au - Exchange b energy: -10.6256676325 au - ------------------------------------------------- - Electronic energy: -252.5491479469 au - Nuclear repulsion: 98.8821559841 au - UHF energy: -153.6669919628 au - ------------------------------------------------- - UHF HOMO a energy: -6.524673 eV - UHF LUMO a energy: 4.376548 eV - UHF HOMOa-LUMOa gap: 10.901221 eV - ------------------------------------------------- - UHF HOMO b energy: -10.326624 eV - UHF LUMO b energy: 1.647337 eV - UHF HOMOb-LUMOb gap : 11.973961 eV - ------------------------------------------------- - S (exact) : 3.000000 - S : 3.011889 - (exact) : 2.000000 - : 2.017868 - ------------------------------------------------- - Dipole moment (Debye) - X Y Z Tot. - -0.000000 0.000000 -0.000000 0.000000 - ------------------------------------------------- - - ----------------------------------------- - UHF spin-up orbital coefficients - ----------------------------------------- - 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158 -1.18422474 -0.37744961 0.57442467 -0.37494277 0.61101507 - 159 0.30215503 -0.22010165 0.18588328 0.01180189 -0.08695999 - 160 -0.26806715 0.23864371 -0.15189137 0.09470486 0.06211444 - 161 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 - 162 -0.54582362 -2.49855320 2.18830573 -2.33507696 2.46220309 - 163 1.31401701 2.57149243 -2.78196402 1.84242349 -2.32561325 - 164 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 - 165 0.29653730 -0.26573764 0.08580874 0.00355583 -0.04707772 - 166 -0.03001481 0.45261627 -0.35968233 0.19759797 -0.02146252 - 167 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 - 168 0.09831555 -0.30414229 0.19680927 -0.04403677 -0.02413742 - 169 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 - 170 0.07766329 0.05386139 -0.09381452 0.15815042 0.00820624 - 171 -1.59952031 -0.45677485 0.16989378 -0.50050996 0.25232846 - 172 4.96428789 -6.90306783 7.78140471 7.50850151 -10.04409169 - 173 1.18422474 -0.37744961 0.57442467 0.37494277 -0.61101507 - 174 -0.30215503 -0.22010165 0.18588328 -0.01180189 0.08695999 - 175 -0.26806715 -0.23864371 0.15189137 0.09470486 0.06211444 - 176 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 - 177 0.54582362 -2.49855320 2.18830573 2.33507696 -2.46220309 - 178 1.31401702 -2.57149243 2.78196402 1.84242349 -2.32561325 - 179 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 - 180 -0.29653730 -0.26573764 0.08580874 -0.00355583 0.04707772 - 181 -0.03001481 -0.45261627 0.35968233 0.19759797 -0.02146252 - 182 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 - 183 -0.09831555 -0.30414229 0.19680927 0.04403677 0.02413742 - 184 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 - 185 -0.07766329 0.05386139 -0.09381452 -0.15815042 -0.00820624 - 186 1.59952031 -0.45677485 -0.16989378 -0.50050996 -0.25232846 - 187 -4.96428786 -6.90306783 -7.78140471 7.50850151 10.04409168 - 188 -1.18422474 -0.37744961 -0.57442467 0.37494277 0.61101507 - 189 -0.30215503 0.22010165 0.18588328 0.01180189 0.08695999 - 190 0.26806715 -0.23864371 -0.15189137 0.09470486 -0.06211444 - 191 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 - 192 0.54582361 2.49855320 2.18830573 -2.33507697 -2.46220309 - 193 -1.31401701 -2.57149243 -2.78196401 1.84242349 2.32561325 - 194 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 - 195 0.29653730 -0.26573764 -0.08580874 -0.00355583 -0.04707772 - 196 -0.03001482 0.45261627 0.35968233 -0.19759797 -0.02146252 - 197 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 - 198 0.09831555 -0.30414229 -0.19680927 0.04403677 -0.02413742 - 199 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 - 200 0.07766329 0.05386139 0.09381452 -0.15815042 0.00820624 - - --------------------------------------- - UHF spin-up orbital energies - --------------------------------------- - 1 - 1 -11.25065638 - 2 -11.25012252 - 3 -11.24915930 - 4 -11.24853123 - 5 -1.18516496 - 6 -0.94684669 - 7 -0.85171139 - 8 -0.71795879 - 9 -0.70523603 - 10 -0.56444189 - 11 -0.56314612 - 12 -0.54807447 - 13 -0.46089063 - 14 -0.34230057 - 15 -0.23977732 - 16 0.16083516 - 17 0.16575437 - 18 0.16761442 - 19 0.17723345 - 20 0.17890448 - 21 0.26151136 - 22 0.29702977 - 23 0.31617443 - 24 0.36369238 - 25 0.38124722 - 26 0.41305338 - 27 0.43905226 - 28 0.44358756 - 29 0.47571318 - 30 0.48290380 - 31 0.49262651 - 32 0.51394623 - 33 0.55966630 - 34 0.56314406 - 35 0.58155601 - 36 0.60309052 - 37 0.60611940 - 38 0.61075095 - 39 0.69866761 - 40 0.70521063 - 41 0.71345455 - 42 0.78197822 - 43 0.81933454 - 44 0.87321409 - 45 0.87900005 - 46 0.89740565 - 47 0.93515059 - 48 1.04336405 - 49 1.06148518 - 50 1.07442410 - 51 1.09895393 - 52 1.12345218 - 53 1.16375690 - 54 1.16575950 - 55 1.17806401 - 56 1.20025767 - 57 1.21931705 - 58 1.25628907 - 59 1.30286843 - 60 1.30785086 - 61 1.34709208 - 62 1.38162667 - 63 1.40467267 - 64 1.44794919 - 65 1.50366470 - 66 1.50445126 - 67 1.50557905 - 68 1.52027925 - 69 1.52229127 - 70 1.52936677 - 71 1.61043830 - 72 1.65104762 - 73 1.74585321 - 74 1.81707958 - 75 1.81891811 - 76 1.85074472 - 77 1.85114627 - 78 1.94509552 - 79 2.03367184 - 80 2.07937286 - 81 2.11935007 - 82 2.23240019 - 83 2.36778616 - 84 2.40166954 - 85 2.58870299 - 86 2.62048266 - 87 2.62172304 - 88 2.62840312 - 89 2.66706814 - 90 2.68193516 - 91 2.73468265 - 92 2.78022469 - 93 2.81029092 - 94 2.81239237 - 95 2.87195295 - 96 2.91481596 - 97 2.94594791 - 98 3.01049242 - 99 3.02093996 - 100 3.02540149 - 101 3.02598498 - 102 3.19972622 - 103 3.20452859 - 104 3.21266348 - 105 3.24100543 - 106 3.25916752 - 107 3.27847859 - 108 3.28345439 - 109 3.29420700 - 110 3.32528593 - 111 3.35716920 - 112 3.38060426 - 113 3.39471640 - 114 3.44103710 - 115 3.45669848 - 116 3.47052232 - 117 3.47136638 - 118 3.49381693 - 119 3.49564399 - 120 3.56572351 - 121 3.60381385 - 122 3.61057139 - 123 3.64233891 - 124 3.69650938 - 125 3.72155100 - 126 3.77726959 - 127 3.79112097 - 128 3.79502088 - 129 3.81386534 - 130 3.83491423 - 131 3.87549673 - 132 3.88539200 - 133 3.90180549 - 134 3.90600334 - 135 3.92245454 - 136 3.93894081 - 137 4.01031934 - 138 4.06588583 - 139 4.09351090 - 140 4.13823801 - 141 4.14224715 - 142 4.17750465 - 143 4.22443480 - 144 4.22871816 - 145 4.27568708 - 146 4.28198907 - 147 4.28788021 - 148 4.29514059 - 149 4.32381950 - 150 4.33232782 - 151 4.48964727 - 152 4.50040024 - 153 4.50651382 - 154 4.62669207 - 155 4.65367131 - 156 4.68467589 - 157 4.75527159 - 158 4.76981182 - 159 4.77590359 - 160 4.88684318 - 161 5.02005846 - 162 5.02392622 - 163 5.02551712 - 164 5.13132139 - 165 5.16303028 - 166 5.17806230 - 167 5.19367583 - 168 5.23690153 - 169 5.25286006 - 170 5.31791580 - 171 5.37958938 - 172 5.39867761 - 173 5.42644829 - 174 5.45351011 - 175 5.53680824 - 176 5.56087137 - 177 5.63859882 - 178 6.03430744 - 179 6.05117807 - 180 6.07139285 - 181 6.09560294 - 182 6.41923361 - 183 6.55431621 - 184 6.67432399 - 185 6.68169471 - 186 7.14611958 - 187 7.33970874 - 188 8.00447893 - 189 8.06186928 - 190 8.15188688 - 191 8.59095171 - 192 8.72323908 - 193 8.79482270 - 194 8.87212243 - 195 9.88074806 - 196 10.05599176 - 197 11.93712578 - 198 15.25584182 - 199 20.28219138 - 200 30.66109613 - - --------------------------------------- - UHF spin-down orbital energies - --------------------------------------- - 1 - 1 -11.23995653 - 2 -11.23935581 - 3 -11.23846321 - 4 -11.23794448 - 5 -1.13721787 - 6 -0.88943007 - 7 -0.80278835 - 8 -0.69305176 - 9 -0.69052160 - 10 -0.55419552 - 11 -0.53167056 - 12 -0.44922817 - 13 -0.37949645 - 14 0.06053852 - 15 0.12979155 - 16 0.16415680 - 17 0.17336877 - 18 0.18165076 - 19 0.18355841 - 20 0.27286670 - 21 0.29848207 - 22 0.31000786 - 23 0.32182898 - 24 0.36819172 - 25 0.41336318 - 26 0.42017433 - 27 0.46550841 - 28 0.49690167 - 29 0.50619401 - 30 0.51199150 - 31 0.51848131 - 32 0.54013526 - 33 0.57600150 - 34 0.59181549 - 35 0.61361314 - 36 0.61659802 - 37 0.62568864 - 38 0.63427457 - 39 0.71824287 - 40 0.72367962 - 41 0.74105188 - 42 0.82402482 - 43 0.84019321 - 44 0.88060180 - 45 0.90656901 - 46 0.92474411 - 47 0.95075543 - 48 1.06321962 - 49 1.07143716 - 50 1.09008267 - 51 1.10564244 - 52 1.13234603 - 53 1.17900006 - 54 1.18647211 - 55 1.19893375 - 56 1.21667412 - 57 1.25344458 - 58 1.26163475 - 59 1.31209131 - 60 1.32904936 - 61 1.35186691 - 62 1.38520462 - 63 1.42022049 - 64 1.47339583 - 65 1.51178237 - 66 1.51502868 - 67 1.52765331 - 68 1.52995685 - 69 1.53575395 - 70 1.54367407 - 71 1.62508753 - 72 1.68213358 - 73 1.75155255 - 74 1.82412329 - 75 1.82953544 - 76 1.85675593 - 77 1.89256431 - 78 1.96146288 - 79 2.07692353 - 80 2.08611909 - 81 2.16208422 - 82 2.25434556 - 83 2.37185911 - 84 2.41147027 - 85 2.60133386 - 86 2.62933681 - 87 2.63936696 - 88 2.64772731 - 89 2.69734255 - 90 2.71883944 - 91 2.75234880 - 92 2.79346401 - 93 2.82650279 - 94 2.83493122 - 95 2.87837842 - 96 2.94408924 - 97 2.96865829 - 98 3.02708089 - 99 3.03030561 - 100 3.03092518 - 101 3.03943889 - 102 3.21003553 - 103 3.22116640 - 104 3.23614023 - 105 3.25873393 - 106 3.28177824 - 107 3.29780000 - 108 3.30098826 - 109 3.30840919 - 110 3.35229539 - 111 3.38114452 - 112 3.40715277 - 113 3.41113130 - 114 3.44790993 - 115 3.47719123 - 116 3.48532997 - 117 3.49875347 - 118 3.50861552 - 119 3.51438232 - 120 3.56983816 - 121 3.61354791 - 122 3.63247481 - 123 3.65178923 - 124 3.70298607 - 125 3.72672455 - 126 3.78248335 - 127 3.79919685 - 128 3.81141603 - 129 3.81789158 - 130 3.85979214 - 131 3.88136386 - 132 3.89606927 - 133 3.91722100 - 134 3.92313120 - 135 3.93606943 - 136 3.94537147 - 137 4.01246595 - 138 4.07739887 - 139 4.11126731 - 140 4.14006377 - 141 4.14435818 - 142 4.18031331 - 143 4.22805091 - 144 4.24093299 - 145 4.28173794 - 146 4.28997180 - 147 4.29775614 - 148 4.29789272 - 149 4.33214418 - 150 4.33895340 - 151 4.50270409 - 152 4.50650231 - 153 4.52077265 - 154 4.62973174 - 155 4.65531360 - 156 4.68486564 - 157 4.75868806 - 158 4.77674553 - 159 4.77715976 - 160 4.90684896 - 161 5.02545550 - 162 5.03621271 - 163 5.04298423 - 164 5.13396945 - 165 5.17023436 - 166 5.17837899 - 167 5.19892696 - 168 5.25287087 - 169 5.25689816 - 170 5.31974388 - 171 5.38150279 - 172 5.40919444 - 173 5.43758377 - 174 5.46229630 - 175 5.54462002 - 176 5.56478454 - 177 5.64116902 - 178 6.03714837 - 179 6.06051715 - 180 6.07406074 - 181 6.09931620 - 182 6.42615085 - 183 6.55773019 - 184 6.67719521 - 185 6.68837045 - 186 7.14954372 - 187 7.34266928 - 188 8.00897996 - 189 8.07138247 - 190 8.15571702 - 191 8.59958754 - 192 8.72742291 - 193 8.80401637 - 194 8.88147420 - 195 9.88467641 - 196 10.05936449 - 197 11.94238392 - 198 15.26151995 - 199 20.28665930 - 200 30.66469512 - - Total CPU time for UHF = 5572.325 seconds - - - AO to MO transformation... Please be patient - - Total CPU time for AO to MO transformation = 12297.595 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 | 0.401991 | 10.938725 | - | 2 | 0.409333 | 11.138507 | - | 3 | 0.418845 | 11.397358 | - | 4 | 0.420240 | 11.435301 | - | 5 | 0.422181 | 11.488134 | - | 6 | 0.504269 | 13.721871 | - | 7 | 0.504369 | 13.724592 | - | 8 | 0.505848 | 13.764833 | - | 9 | 0.511333 | 13.914092 | - | 10 | 0.511858 | 13.928379 | - | 11 | 0.513404 | 13.970421 | - | 12 | 0.520832 | 14.172569 | - | 13 | 0.522579 | 14.220093 | - | 14 | 0.544722 | 14.822641 | - | 15 | 0.544967 | 14.829294 | - | 16 | 0.553920 | 15.072933 | - | 17 | 0.559368 | 15.221182 | - | 18 | 0.561983 | 15.292343 | - | 19 | 0.563921 | 15.345075 | - | 20 | 0.577516 | 15.714999 | - ------------------------------------------------------------- - - *** 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| -306.145954 -305.854796| 11.778628 11.741925| 0.787583 0.778099| -296.869301 -296.718417| -| 2| -306.131427 -305.838450| 11.761820 11.716322| 0.804709 0.772975| -296.666587 -296.782024| -| 3| -306.105216 -305.814161| 11.735250 11.712978| 0.802740 0.809573| -296.684862 -296.331646| -| 4| -306.088126 -305.800045| 11.779700 11.695877| 0.731794 0.796092| -297.467815 -296.489053| -| 5| -32.249981 -30.945274| 4.437251 3.635394| 0.354487 0.529970| -30.677035 -29.018624| -| 6| -25.765011 -24.202625| 3.194795 2.301713| 0.654607 0.807631| -23.673676 -22.343689| -| 7| -23.176248 -21.844984| 2.196538 1.698538| 0.483327 0.876679| -22.114602 -20.355911| -| 8| -19.536654 -18.858899| 1.313866 1.015352| 0.882260 0.902415| -18.377483 -17.942630| -| 9| -19.190450 -18.790050| 1.120874 1.013664| 0.897126 0.901945| -18.184884 -17.875781| -| 10| -15.359246 -15.080428| 0.711545 0.678454| 0.920616 0.921159| -14.704186 -14.455464| -| 11| -15.323986 -14.467493| 1.721111 0.595557| 0.847541 0.919738| -13.865274 -13.919736| -| 12| -14.913866 -12.224121| 0.632198 0.202801| 0.919157 0.929417| -14.332777 -12.035635| -| 13| -12.541473 -10.326624| 0.245097 -1.057854| 0.928984 0.937719| -12.313782 -11.318594| -| 14| -9.314473 1.647337| 0.246837 -1.939382| 0.926864 0.939510| -9.085688 -0.174732| -| 15| -6.524673 3.531808| -0.249252 -1.901922| 0.936845 0.944141| -6.758184 1.736125| -| 16| 4.376548 4.466934| -0.627798 -0.633121| 0.978255 0.978383| 3.762401 3.847498| -| 17| 4.510406 4.717604| -0.986568 -0.648058| 0.945001 0.977565| 3.578099 4.084086| -| 18| 4.561021 4.942969| -0.666022 -0.588517| 0.976390 0.979690| 3.910723 4.366405| -| 19| 4.822768 4.994879| -0.586894 -0.549382| 0.979362 0.980769| 4.247986 4.456062| -| 20| 4.868239 7.425081| -0.550839 -1.235031| 0.980109 0.962813| 4.328356 6.235977| -| 21| 7.116087 8.122111| -1.213922 -2.195471| 0.962408 0.921345| 5.947799 6.099324| -| 22| 8.082592 8.435744| -1.114012 -1.142349| 0.965831 0.964498| 7.006644 7.333950| -| 23| 8.603544 8.757413| -0.831397 -0.839874| 0.974162 0.974228| 7.793629 7.939183| -| 24| 9.896574 10.019007| -1.029606 -1.033800| 0.966092 0.965745| 8.901880 9.020619| -| 25| 10.374265 11.248185| -1.222729 -1.512755| 0.960454 0.954706| 9.199890 9.803948| -| 26| 11.239755 11.433526| -1.413723 -1.333546| 0.954921 0.957732| 9.889760 10.156345| -| 27| 11.947221 12.667129| -1.477843 -1.745158| 0.948662 0.939058| 10.545247 11.028326| -| 28| 12.070632 13.521383| -1.176401 -2.030191| 0.958835 0.935632| 10.942657 11.621870| -| 29| 12.944815 13.774241| -1.306544 -1.758357| 0.953328 0.937256| 11.699250 12.126210| -| 30| 13.140482 13.931998| -1.564962 -1.526731| 0.947469 0.953685| 11.657729 12.475978| -| 31| 13.405050 14.108595| -1.183789 -1.327420| 0.957361 0.945728| 12.271737 12.853217| -| 32| 13.985189 14.697829| -1.580773 -2.377162| 0.954157 0.924609| 12.476884 12.499884| -| 33| 15.229296 15.673799| -1.662449 -1.782017| 0.935726 0.869336| 13.673699 14.124628| -| 34| 15.323930 16.104120| -1.660530 -1.469393| 0.899759 0.879642| 13.829854 14.811581| -| 35| 15.824945 16.697264| -1.383740 -2.025685| 0.875866 0.864569| 14.612974 14.945919| -| 36| 16.410929 16.778487| -1.088323 -1.145015| 0.887080 0.776707| 15.445500 15.889146| -| 37| 16.493349 17.025855| -1.957908 -2.171932| 0.880808 0.858509| 14.768807 15.161233| -| 38| 16.619380 17.259490| -1.974678 -6.944506| 0.843234 0.056197| 14.954264 16.869227| -| 39| 19.011714 19.544384| -1.883381 -2.319889| 0.922679 0.805953| 17.273958 17.674662| -| 40| 19.189759 19.692325| -2.197146 -2.806832| 0.880281 0.696480| 17.255652 17.737422| -| 41| 19.414087 20.165049| -2.710490 -2.196175| 0.826378 0.800738| 17.174197 18.406487| -| 42| 21.278711 22.422857| -1.834374 -1.465501| 0.894446 0.709622| 19.637962 21.382905| -| 43| 22.295229 22.862822| -1.480843 -2.311273| 0.844691 0.701304| 21.044374 21.241916| -| 44| 23.761366 23.962396| -1.735231 -1.647150| 0.814335 0.504883| 22.348306 23.130778| -| 45| 23.918810 24.668999| -1.949890 -2.066376| 0.656578 0.628375| 22.638554 23.370540| -| 46| 24.419652 25.163569| -1.899639 -1.882143| 0.634664 0.469213| 23.214020 24.280443| -| 47| 25.446744 25.871373| -1.927762 -1.813676| 0.736295 0.713996| 24.027343 24.576415| -| 48| 28.391382 28.931679| -3.018013 -3.424946| 0.541274 0.528917| 26.757811 27.120166| -| 49| 28.884483 29.155290| -1.999706 -2.248162| 0.393816 0.429734| 28.096966 28.189180| -| 50| 29.236569 29.662660| -2.063306 -2.318240| 0.331518 0.345250| 28.552546 28.862288| -| 51| 29.904059 30.086063| -2.079290 -1.684615| 0.427767 0.239014| 29.014607 29.683416| -| 52| 30.570691 30.812705| -1.748854 -1.654600| 0.349179 0.234168| 29.960028 30.425250| -| 53| 31.667438 32.082226| -3.345471 -2.312908| 0.230893 0.558828| 30.894991 30.789709| -| 54| 31.721932 32.285551| -2.323806 -3.028035| 0.597863 0.191709| 30.332613 31.705050| -| 55| 32.056755 32.624649| -2.969831 -4.047967| 0.176746 0.208165| 31.531849 31.782004| -| 56| 32.660675 33.107389| -2.361602 -2.583198| 0.442514 0.246371| 31.615633 32.470964| -| 57| 33.179307 34.107964| -2.738245 -3.295927| 0.394104 0.358624| 32.100155 32.925966| -| 58| 34.185367 34.330830| -2.911653 -2.955025| 0.332291 0.393808| 33.217851 33.167116| -| 59| 35.452856 35.703823| -3.060622 -2.919266| 0.365479 0.389469| 34.334262 34.566861| -| 60| 35.588435 36.165275| -2.824528 -3.135480| 0.323829 0.338924| 34.673770 35.102587| -| 61| 36.656242 36.786172| -2.259892 -2.258907| 0.267646 0.237118| 36.051392 36.250545| -| 62| 37.595977 37.693338| -3.060974 -3.252261| 0.345205 0.384125| 36.539312 36.444063| -| 63| 38.223090 38.646168| -3.330375 -3.226505| 0.353117 0.324780| 37.047077 37.598265| -| 64| 39.400704 40.093143| -2.726334 -3.256525| 0.164845 0.168328| 38.951282 39.544977| -| 65| 40.916801 41.137694| -2.654780 -3.122305| 0.306764 0.238608| 40.102410 40.392686| -| 66| 40.938204 41.226030| -2.650429 -2.785588| 0.124652 0.117668| 40.607822 40.898256| -| 67| 40.968893 41.569564| -3.208391 -3.471327| 0.243495 0.174765| 40.187666 40.962897| -| 68| 41.368905 41.632246| -2.415129 -2.616796| 0.317924 0.291945| 40.601078 40.868286| -| 69| 41.423656 41.789993| -3.070009 -2.934994| 0.171972 0.167546| 40.895701 41.298246| -| 70| 41.616190 42.005511| -3.168537 -2.163871| 0.182276 0.226197| 41.038641 41.516050| -| 71| 43.822258 44.220884| -3.117263 -3.160404| 0.308638 0.313280| 42.860153 43.230792| -| 72| 44.927294 45.773186| -3.060222 -2.880520| 0.241391 0.255794| 44.188585 45.036366| -| 73| 47.507086 47.662172| -2.740787 -2.933458| 0.203445 0.213813| 46.949485 47.034961| -| 74| 49.445254 49.636923| -4.073629 -4.274480| 0.147429 0.150339| 48.844684 48.994302| -| 75| 49.495283 49.784195| -3.522374 -3.505705| 0.162683 0.152039| 48.922252 49.251191| -| 76| 50.361329 50.524902| -4.227415 -2.413239| 0.113758 0.163618| 49.880426 50.130053| -| 77| 50.372256 51.499298| -2.919063 -4.206783| 0.137340 0.096048| 49.971353 51.095245| -| 78| 52.928745 53.374124| -2.831688 -3.190464| 0.085595 0.083647| 52.686366 53.107251| -| 79| 55.339030 56.515968| -3.048644 -4.533017| 0.100338 0.106657| 55.033133 56.032492| -| 80| 56.582618 56.766192| -2.388860 -2.340505| 0.075266 0.083247| 56.402817 56.571352| -| 81| 57.670453 58.833308| -5.255397 -6.209852| 0.095560 0.092453| 57.168247 58.259190| -| 82| 60.746703 61.343867| -4.002524 -4.075156| 0.080732 0.070153| 60.423572 61.057982| -| 83| 64.430743 64.541574| -3.140086 -2.958373| 0.102759 0.100597| 64.108071 64.243971| -| 84| 65.352757 65.619448| -2.768690 -3.772111| 0.086090 0.088118| 65.114401 65.287056| -| 85| 70.442196 70.785900| -5.055677 -4.484190| 0.068310 0.077878| 70.096843 70.436680| -| 86| 71.306965 71.547899| -2.788957 -2.910039| 0.096749 0.089950| 71.037137 71.286141| -| 87| 71.340718 71.820833| -3.025350 -1.821427| 0.107516 0.086886| 71.015443 71.662577| -| 88| 71.522492 72.048330| -2.173221 -2.539943| 0.103015 0.120722| 71.298619 71.741704| -| 89| 72.574621 73.398429| -1.417078 -0.152971| 0.092360 0.058658| 72.443739 73.389457| -| 90| 72.979173 73.983389| -1.677993 -2.491667| 0.079098 0.070576| 72.846448 73.807538| -| 91| 74.414505 74.895226| -3.674839 -3.780795| 0.092753 0.104908| 74.073653 74.498588| -| 92| 75.653767 76.014028| -3.365607 -3.001307| 0.078861 0.074449| 75.388351 75.790584| -| 93| 76.471911 76.913058| -2.366122 -2.919373| 0.084561 0.084548| 76.271829 76.666231| -| 94| 76.529094 77.142408| -2.373428 -3.066875| 0.115894 0.113538| 76.254029 76.794202| -| 95| 78.149820 78.324666| -2.699089 -2.340457| 0.111822 0.105887| 77.848003 78.076843| -| 96| 79.316182 80.112749| -2.468143 -2.501009| 0.108002 0.109511| 79.049617 79.838861| -| 97| 80.163326 80.781307| -2.463551 -3.216414| 0.129206 0.095608| 79.845019 80.473791| -| 98| 81.919671 82.371066| -2.624752 -2.580744| 0.095930 0.098455| 81.667878 82.116979| -| 99| 82.203963 82.458816| -3.267325 -3.969524| 0.082051 0.091270| 81.935878 82.096517| -|100| 82.325368 82.475675| -4.091275 -3.354647| 0.091601 0.094445| 81.950603 82.158845| -|101| 82.341245 82.707345| -2.430133 -3.139760| 0.088339 0.077881| 82.126569 82.462816| -|102| 87.068985 87.349516| -3.406625 -3.716133| 0.061371 0.072709| 86.859916 87.079320| -|103| 87.199665 87.652402| -3.616891 -1.841025| 0.120631 0.096021| 86.763356 87.475625| -|104| 87.421026 88.059861| -2.699717 -3.184424| 0.088227 0.114422| 87.182839 87.695493| -|105| 88.192250 88.674667| -4.071359 -4.087907| 0.099965 0.099736| 87.785256 88.266957| -|106| 88.686466 89.301735| -1.698033 -0.562800| 0.113339 0.074377| 88.494012 89.259875| -|107| 89.211947 89.737709| -3.748053 -3.850207| 0.094950 0.098318| 88.856069 89.359165| -|108| 89.347345 89.824466| -2.379063 -3.841450| 0.133600 0.072479| 89.029501 89.546043| -|109| 89.639938 90.026400| -4.121715 -2.476801| 0.083167 0.126729| 89.297147 89.712517| -|110| 90.485639 91.220604| -2.487480 -3.883787| 0.102680 0.124945| 90.230225 90.735343| -|111| 91.353227 92.005629| -2.443907 -2.824022| 0.125751 0.155016| 91.045904 91.567859| -|112| 91.990927 92.713349| -3.502603 -3.609396| 0.208335 0.169225| 91.261212 92.102551| -|113| 92.374939 92.821611| -2.682374 -2.225131| 0.174607 0.176351| 91.906578 92.429206| -|114| 93.635389 93.822408| -2.838965 -2.691349| 0.099671 0.112875| 93.352426 93.518622| -|115| 94.061557 94.619193| -2.893929 -3.415037| 0.174682 0.159454| 93.556039 94.074653| -|116| 94.437722 94.840659| -3.378102 -3.207016| 0.109703 0.099818| 94.067133 94.520541| -|117| 94.460691 95.205931| -2.959217 -3.511106| 0.144069 0.132376| 94.034360 94.741146| -|118| 95.071601 95.474291| -3.119580 -2.295061| 0.151663 0.125725| 94.598476 95.185746| -|119| 95.121318 95.631214| -2.142507 -2.597905| 0.131859 0.105986| 94.838810 95.355873| -|120| 97.028279 97.140244| -1.814447 -2.082605| 0.148936 0.164734| 96.758043 96.797168| -|121| 98.064770 98.329647| -3.155440 -2.544311| 0.070275 0.076544| 97.843022 98.134894| -|122| 98.248652 98.844674| -3.410651 -3.773102| 0.098124 0.100527| 97.913987 98.465375| -|123| 99.113090 99.370246| -3.211536 -3.000364| 0.103916 0.108128| 98.779360 99.045822| -|124| 100.587144 100.763383| -3.659127 -3.102117| 0.104251 0.128416| 100.205675 100.365021| -|125| 101.268561 101.409340| -1.956228 -2.185956| 0.102035 0.092626| 101.068958 101.206863| -|126| 102.784741 102.926614| -2.230827 -2.835119| 0.176257 0.243120| 102.391541 102.237341| -|127| 103.161656 103.381412| -2.540210 -2.868137| 0.074842 0.072353| 102.971543 103.173893| -|128| 103.267778 103.713913| -3.516479 -5.212182| 0.092622 0.069772| 102.942077 103.350251| -|129| 103.780562 103.890122| -3.190108 -3.158123| 0.122292 0.123204| 103.390438 103.501029| -|130| 104.353331 105.030294| -1.931887 -0.615699| 0.071000 0.051348| 104.216168 104.998679| -|131| 105.457638 105.617290| -2.575591 -3.733686| 0.096064 0.071610| 105.210217 105.349922| -|132| 105.726902 106.017445| -2.478330 -2.657901| 0.118175 0.110361| 105.434025 105.724115| -|133| 106.173535 106.593013| -2.975793 -3.361767| 0.060561 0.067655| 105.993318 106.365571| -|134| 106.287765 106.753838| -3.642547 -3.337650| 0.101205 0.113805| 105.919122 106.373998| -|135| 106.735425 107.105905| -2.824905 -3.474411| 0.133392 0.122233| 106.358604 106.681216| -|136| 107.184039 107.359026| -3.730308 -3.493042| 0.067012 0.067535| 106.934064 107.123122| -|137| 109.126348 109.184760| -3.161498 -2.712035| 0.124533 0.136646| 108.732636 108.814170| -|138| 110.638389 110.951675| -3.999208 -3.621524| 0.108707 0.125633| 110.203647 110.496692| -|139| 111.390105 111.873282| -2.870968 -2.885445| 0.149692 0.139328| 110.960343 111.471258| -|140| 112.607192 112.656873| -3.284473 -2.876728| 0.115860 0.103929| 112.226654 112.357899| -|141| 112.716286 112.773730| -2.686444 -1.913407| 0.091664 0.074869| 112.470036 112.630476| -|142| 113.675692 113.752119| -2.923157 -3.173465| 0.111698 0.119119| 113.349180 113.374099| -|143| 114.952726 115.051125| -4.029665 -3.008283| 0.077152 0.063239| 114.641828 114.860886| -|144| 115.069282 115.401665| -4.183217 -3.800946| 0.118330 0.146913| 114.574282 114.843258| -|145| 116.347372 116.512024| -2.946001 -2.758701| 0.124544 0.134274| 115.980464 116.141604| -|146| 116.518858 116.736079| -3.025689 -2.585002| 0.130575 0.106472| 116.123778 116.460849| -|147| 116.679164 116.947901| -4.798245 -2.842094| 0.076321 0.086811| 116.312958 116.701178| -|148| 116.876729 116.951618| -2.738712 -4.920600| 0.093092 0.083595| 116.621777 116.540278| -|149| 117.657121 117.883647| -2.880269 -2.817847| 0.111706 0.104535| 117.335377 117.589083| -|150| 117.888645 118.068936| -4.352759 -3.160116| 0.076686 0.109206| 117.554850 117.723833| -|151| 122.169525 122.524819| -4.042441 -2.961097| 0.086766 0.071638| 121.818780 122.312693| -|152| 122.462128 122.628174| -3.908573 -4.174074| 0.049064 0.044783| 122.270358 122.441247| -|153| 122.628487 123.016490| -3.529403 -2.897509| 0.077683 0.080313| 122.354311 122.783783| -|154| 125.898704 125.981417| -4.653182 -4.885149| 0.060044 0.061404| 125.619307 125.681448| -|155| 126.632846 126.677536| -3.790021 -4.118024| 0.066632 0.074563| 126.380311 126.370483| -|156| 127.476524 127.481687| -3.052553 -3.271478| 0.113209 0.109343| 127.130947 127.123973| -|157| 129.397531 129.490498| -2.532783 -2.331602| 0.079051 0.080523| 129.197313 129.302749| -|158| 129.793191 129.981867| -3.228860 -3.503676| 0.044068 0.047365| 129.650900 129.815915| -|159| 129.958956 129.993138| -5.256513 -4.181308| 0.056861 0.084003| 129.660067 129.641895| -|160| 132.977776 133.522161| -3.516696 -3.351959| 0.070292 0.062467| 132.730582 133.312776| -|161| 136.602749 136.749610| -1.471067 -0.988494| 0.084719 0.068850| 136.478122 136.681551| -|162| 136.707996 137.042328| -4.552895 -3.053964| 0.054902 0.087096| 136.458034 136.776341| -|163| 136.751286 137.226591| -2.946636 -3.644631| 0.081723 0.055101| 136.510478 137.025768| -|164| 139.630367 139.702425| -2.908136 -3.648676| 0.073268 0.087272| 139.417295 139.383997| -|165| 140.493210 140.689243| -2.020584 -3.427579| 0.046873 0.051625| 140.398499 140.512293| -|166| 140.902252 140.910870| -3.599877 -4.190746| 0.072769 0.082313| 140.640291 140.565916| -|167| 141.327118 141.470008| -1.891479 -1.471118| 0.082674 0.080701| 141.170742 141.351288| -|168| 142.503349 142.937897| -1.601901 -1.614157| 0.070505 0.071298| 142.390407 142.822810| -|169| 142.937603 143.047485| -1.548012 -2.573139| 0.049061 0.045634| 142.861656 142.930064| -|170| 144.707860 144.757604| -1.566704 -1.972610| 0.082461 0.080182| 144.578668 144.599436| -|171| 146.386083 146.438150| -0.923059 -0.488926| 0.058089 0.053980| 146.332464 146.411758| -|172| 146.905500 147.191678| -1.380819 -5.246378| 0.054654 0.052888| 146.830033 146.914209| -|173| 147.661179 147.964191| 2.782130 1.547071| 0.034249 0.042258| 147.756464 148.029567| -|174| 148.397569 148.636653| -2.168877 -3.541019| 0.063686 0.065350| 148.259442 148.405248| -|175| 150.664226 150.876796| -3.236248 -3.087224| 0.048137 0.049294| 150.508442 150.724615| -|176| 151.319018 151.425500| -1.968447 -1.330130| 0.062335 0.061276| 151.196315 151.343995| -|177| 153.434089 153.504028| -0.945633 -0.279433| 0.064676 0.056291| 153.372930 153.488298| -|178| 164.201869 164.279175| -3.140054 -3.114641| 0.062144 0.058684| 164.006735 164.096394| -|179| 164.660942 164.915072| 1.380525 2.060990| 0.043588 0.038890| 164.721116 164.995224| -|180| 165.211014 165.283612| -3.166174 -3.011458| 0.049948 0.048757| 165.052869 165.136780| -|181| 165.869805 165.970848| -2.530596 -2.480078| 0.049496 0.050277| 165.744549 165.846156| -|182| 174.676244 174.864471| -3.289636 -2.978476| 0.058693 0.054944| 174.483166 174.700822| -|183| 178.352028 178.444927| -1.713837 -1.369274| 0.075487 0.075648| 178.222657 178.341344| -|184| 181.617606 181.695736| -0.238725 -0.320956| 0.052091 0.054342| 181.605171 181.678295| -|185| 181.818174 181.999830| -0.907547 -0.896376| 0.082701 0.089666| 181.743119 181.919455| -|186| 194.455818 194.548994| -2.318144 -2.246328| 0.081233 0.087491| 194.267509 194.352460| -|187| 199.723648 199.804208| 0.783964 0.420593| 0.051252 0.047611| 199.763828 199.824233| -|188| 217.812966 217.935445| -1.320485 -1.275393| 0.120807 0.114684| 217.653442 217.789178| -|189| 219.374637 219.633504| -2.138304 -2.713057| 0.098052 0.083975| 219.164972 219.405674| -|190| 221.824141 221.928364| -0.799135 -0.658468| 0.082383 0.077033| 221.758306 221.877640| -|191| 233.771703 234.006696| -0.090242 -0.411492| 0.076158 0.071963| 233.764831 233.977084| -|192| 237.371426 237.485274| -0.866821 -0.718470| 0.128848 0.115828| 237.259738 237.402055| -|193| 239.319315 239.569488| -3.260512 -3.077613| 0.125515 0.103770| 238.910072 239.250123| -|194| 241.422748 241.677223| -3.316395 -3.746814| 0.114963 0.104551| 241.041484 241.285490| -|195| 268.868850 268.975746| -0.200994 -0.395386| 0.089548 0.084285| 268.850851 268.942421| -|196| 273.637474 273.729250| 0.470826 0.495358| 0.089508 0.091556| 273.679616 273.774603| -|197| 324.825738 324.968819| -0.768880 -0.962463| 0.181987 0.142884| 324.685812 324.831298| -|198| 415.132601 415.287111| -0.239635 -0.165473| 0.197416 0.202913| 415.085293 415.253534| -|199| 551.906539 552.028117| -2.163511 -1.961349| 0.240647 0.258924| 551.385897 551.520277| -|200| 834.330922 834.428856| 1.986786 2.435706| 0.067218 0.053462| 834.464471 834.559075| - -------------------------------------------------------------------------------------------------------------------------------- - UG0W0 HOMO energy: -6.758184 eV - UG0W0 LUMO energy: -0.174732 eV - UG0W0 HOMO-LUMO gap : 6.583452 eV - -------------------------------------------------------------------------------------------------------------------------------- - RPA@UG0W0 total energy : -154.539994 au - RPA@UG0W0 correlation energy: -0.873002 au - GM@UG0W0 total energy : -155.210431 au - GM@UG0W0 correlation energy: -1.543439 au - -------------------------------------------------------------------------------------------------------------------------------- - - - ------------------------------------------------------------- - BSE@UGW calculation: spin-flip manifold - ------------------------------------------------------------- - | State | Excitation energy (au) | Excitation energy (eV) | - ------------------------------------------------------------- - | 1 | -0.038253 | -1.040928 | - | 2 | 0.014615 | 0.397690 | - | 3 | 0.061130 | 1.663438 | - | 4 | 0.128582 | 3.498907 | - | 5 | 0.174839 | 4.757607 | - | 6 | 0.183205 | 4.985250 | - | 7 | 0.205460 | 5.590860 | - | 8 | 0.209279 | 5.694773 | - | 9 | 0.228375 | 6.214395 | - | 10 | 0.234206 | 6.373069 | - | 11 | 0.239921 | 6.528573 | - | 12 | 0.240807 | 6.552704 | - | 13 | 0.248069 | 6.750293 | - | 14 | 0.258015 | 7.020945 | - | 15 | 0.265151 | 7.215139 | - | 16 | 0.265956 | 7.237043 | - | 17 | 0.272495 | 7.414962 | - | 18 | 0.276030 | 7.511164 | - | 19 | 0.286263 | 7.789610 | - | 20 | 0.295862 | 8.050820 | - ------------------------------------------------------------- - - ------------------------------------------------------------- - Excitation n. 1: -1.040928 eV f = 0.0000 = 0.0418 - ------------------------------------------------------------- - 14A -> 15B = 0.156807 - 15A -> 14B = -0.979546 - - ------------------------------------------------------------- - Excitation n. 2: 0.397690 eV f = 0.0000 = 2.0265 - ------------------------------------------------------------- - 14A -> 14B = -0.714158 - 15A -> 15B = 0.689385 - - ------------------------------------------------------------- - Excitation n. 3: 1.663438 eV f = 0.0000 = 0.0381 - ------------------------------------------------------------- - 14A -> 14B = 0.692078 - 15A -> 15B = 0.716791 - - ------------------------------------------------------------- - Excitation n. 4: 3.498907 eV f = 0.0000 = 0.0450 - ------------------------------------------------------------- - 14A -> 15B = 0.976461 - 14A -> 32B = 0.101295 - 15A -> 14B = 0.168722 - - ------------------------------------------------------------- - Excitation n. 5: 4.757607 eV f = 0.0000 = 1.0346 - ------------------------------------------------------------- - 13A -> 14B = -0.975917 - 15A -> 17B = 0.107681 - 15A -> 20B = 0.119713 - - ------------------------------------------------------------- - Excitation n. 6: 4.985250 eV f = 0.0000 = 1.0200 - ------------------------------------------------------------- - 11A -> 14B = 0.751989 - 15A -> 21B = 0.640161 - 15A -> 38B = 0.110097 - - ------------------------------------------------------------- - Excitation n. 7: 5.590860 eV f = 0.0000 = 1.0227 - ------------------------------------------------------------- - 13A -> 14B = -0.157539 - 15A -> 17B = -0.850642 - 15A -> 20B = -0.471111 - 15A -> 33B = 0.106359 - - ------------------------------------------------------------- - Excitation n. 8: 5.694773 eV f = 0.0000 = 1.0214 - ------------------------------------------------------------- - 15A -> 16B = 0.985384 - - ------------------------------------------------------------- - Excitation n. 9: 6.214395 eV f = 0.0000 = 1.0233 - ------------------------------------------------------------- - 15A -> 18B = 0.970540 - 15A -> 23B = -0.173529 - - ------------------------------------------------------------- - Excitation n. 10: 6.373069 eV f = 0.0000 = 1.0359 - ------------------------------------------------------------- - 12A -> 14B = -0.936257 - 15A -> 19B = -0.303809 - - ------------------------------------------------------------- - Excitation n. 11: 6.528573 eV f = 0.0000 = 1.0247 - ------------------------------------------------------------- - 12A -> 14B = 0.315672 - 14A -> 16B = -0.193606 - 15A -> 19B = -0.908466 - 15A -> 29B = -0.150453 - - ------------------------------------------------------------- - Excitation n. 12: 6.552704 eV f = 0.0000 = 1.0354 - ------------------------------------------------------------- - 10A -> 14B = -0.514007 - 13A -> 15B = 0.842814 - - ------------------------------------------------------------- - Excitation n. 13: 6.750293 eV f = 0.0000 = 1.0191 - ------------------------------------------------------------- - 11A -> 14B = -0.646159 - 15A -> 21B = 0.757786 - - ------------------------------------------------------------- - Excitation n. 14: 7.020945 eV f = 0.0000 = 1.0219 - ------------------------------------------------------------- - 14A -> 18B = -0.141025 - 15A -> 17B = -0.485746 - 15A -> 20B = 0.841123 - 15A -> 27B = -0.106690 - 15A -> 35B = -0.112154 - - ------------------------------------------------------------- - Excitation n. 15: 7.215139 eV f = 0.0000 = 1.0193 - ------------------------------------------------------------- - 11A -> 15B = -0.742821 - 14A -> 21B = 0.646484 - 14A -> 38B = 0.114609 - - ------------------------------------------------------------- - Excitation n. 16: 7.237043 eV f = 0.0000 = 1.0305 - ------------------------------------------------------------- - 10A -> 14B = -0.844103 - 13A -> 15B = -0.515424 - - ------------------------------------------------------------- - Excitation n. 17: 7.414962 eV f = 0.0000 = 2.0093 - ------------------------------------------------------------- - 13A -> 17B = 0.990371 - 13A -> 33B = -0.109723 - - ------------------------------------------------------------- - Excitation n. 18: 7.511164 eV f = 0.0000 = 1.0217 - ------------------------------------------------------------- - 12A -> 15B = -0.123806 - 15A -> 22B = 0.980717 - - ------------------------------------------------------------- - Excitation n. 19: 7.789610 eV f = 0.0000 = 1.0227 - ------------------------------------------------------------- - 14A -> 17B = 0.822062 - 14A -> 20B = 0.532000 - 14A -> 33B = -0.101457 - 15A -> 23B = 0.119108 - - ------------------------------------------------------------- - Excitation n. 20: 8.050820 eV f = 0.0000 = 1.0223 - ------------------------------------------------------------- - 14A -> 16B = -0.966101 - 15A -> 19B = 0.212047 - -Thomas-Reiche-Kuhn sum rule = 0.000000 - - --------------------------------------------------------------------------------------------------- - First-order dynamical correction to static Bethe-Salpeter excitation energies - --------------------------------------------------------------------------------------------------- - BSE neutral excitation must be lower than the GW gap = 6.583452 eV - --------------------------------------------------------------------------------------------------- - # Static (eV) Dynamic (eV) Correction (eV) Renorm. (eV) - --------------------------------------------------------------------------------------------------- - 1 -1.040928 -1.039358 0.001571 1.000000 - 2 0.397690 0.397690 -0.000000 1.000000 - 3 1.663438 1.663438 0.000000 1.000000 - 4 3.498907 3.498907 -0.000000 1.000000 - 5 4.757607 4.757607 0.000000 1.000000 - 6 4.985250 4.985250 0.000000 1.000000 - 7 5.590860 5.590860 -0.000000 1.000000 - 8 5.694773 5.694773 -0.000000 1.000000 - 9 6.214395 6.214395 0.000000 1.000000 - 10 6.373069 6.373069 0.000000 1.000000 - --------------------------------------------------------------------------------------------------- - - - ------------------------------------------------------------------------------- - Tr@BSE@UG0W0 correlation energy (spin-conserved) = 0.0000000000 - Tr@BSE@UG0W0 correlation energy (spin-flip) = 0.0000000001 - Tr@BSE@UG0W0 correlation energy = 0.0000000001 - Tr@BSE@UG0W0 total energy = -153.6669919627 - ------------------------------------------------------------------------------- - - Total CPU time for G0W0 = 55791.376 seconds - - Total CPU time for QuAcK = 74215.056 seconds - diff --git a/output/cbutadiene/cbutadiene_square_sf_adc2_nopurecart.log b/output/cbutadiene/cbutadiene_square_sf_adc2_nopurecart.log deleted file mode 100644 index 2c72fcf..0000000 --- a/output/cbutadiene/cbutadiene_square_sf_adc2_nopurecart.log +++ /dev/null @@ -1,1252 +0,0 @@ - -Running Job 1 of 1 cbutadiene_square_sf_adc2_nopurecart.inp -qchem cbutadiene_square_sf_adc2_nopurecart.inp_41265.0 /mnt/beegfs/tmpdir/qchem41265/ 0 -/share/apps/common/q-chem/5.2.1/exe/qcprog.exe_s cbutadiene_square_sf_adc2_nopurecart.inp_41265.0 /mnt/beegfs/tmpdir/qchem41265/ - Welcome to Q-Chem - A Quantum Leap Into The Future Of Chemistry - - - Q-Chem 5.2, Q-Chem, Inc., Pleasanton, CA (2019) - - Yihan Shao, Zhengting Gan, E. Epifanovsky, A. T. B. Gilbert, M. Wormit, - J. Kussmann, A. W. Lange, A. Behn, Jia Deng, Xintian Feng, D. Ghosh, - M. Goldey, P. R. Horn, L. D. Jacobson, I. Kaliman, T. Kus, A. Landau, - Jie Liu, E. I. Proynov, R. M. Richard, R. P. Steele, E. J. Sundstrom, - H. L. Woodcock III, P. M. Zimmerman, D. Zuev, B. Albrecht, E. Alguire, - S. A. Baeppler, D. Barton, Z. Benda, Y. A. Bernard, E. J. Berquist, - K. B. Bravaya, H. Burton, D. Casanova, Chun-Min Chang, Yunqing Chen, - A. Chien, K. D. Closser, M. P. Coons, S. Coriani, S. Dasgupta, - A. L. Dempwolff, M. Diedenhofen, Hainam Do, R. G. Edgar, Po-Tung Fang, - S. Faraji, S. Fatehi, Qingguo Feng, K. D. Fenk, J. Fosso-Tande, - J. Gayvert, Qinghui Ge, A. Ghysels, G. Gidofalvi, J. Gomes, - J. Gonthier, A. Gunina, D. Hait, M. W. D. Hanson-Heine, - P. H. P. Harbach, A. W. Hauser, M. F. Herbst, J. E. Herr, - E. G. Hohenstein, Z. C. Holden, Kerwin Hui, B. C. Huynh, T.-C. Jagau, - Hyunjun Ji, B. Kaduk, K. Khistyaev, Jaehoon Kim, P. Klunzinger, K. Koh, - D. Kosenkov, L. Koulias, T. Kowalczyk, C. M. Krauter, A. Kunitsa, - Ka Un Lao, A. Laurent, K. V. Lawler, Joonho Lee, D. Lefrancois, - S. Lehtola, D. S. Levine, Yi-Pei Li, You-Sheng Lin, Fenglai Liu, - E. Livshits, A. Luenser, P. Manohar, E. Mansoor, S. F. Manzer, - Shan-Ping Mao, Yuezhi Mao, N. Mardirossian, A. V. Marenich, - T. Markovich, L. A. Martinez-Martinez, S. A. Maurer, N. J. Mayhall, - S. C. McKenzie, J.-M. Mewes, P. Morgante, A. F. Morrison, - J. W. Mullinax, K. Nanda, T. S. Nguyen-Beck, R. Olivares-Amaya, - J. A. Parkhill, Zheng Pei, T. M. Perrine, F. Plasser, P. Pokhilko, - S. Prager, A. Prociuk, E. Ramos, D. R. Rehn, F. Rob, M. Scheurer, - M. Schneider, N. Sergueev, S. M. Sharada, S. Sharma, D. W. Small, - T. Stauch, T. Stein, Yu-Chuan Su, A. J. W. Thom, A. Tkatchenko, - T. Tsuchimochi, N. M. Tubman, L. Vogt, M. L. Vidal, O. Vydrov, - M. A. Watson, J. Wenzel, M. de Wergifosse, T. A. Wesolowski, A. White, - J. Witte, A. Yamada, Jun Yang, K. Yao, S. Yeganeh, S. R. Yost, - Zhi-Qiang You, A. Zech, Igor Ying Zhang, Xing Zhang, Yan Zhao, - Ying Zhu, B. R. Brooks, G. K. L. Chan, C. J. Cramer, M. S. Gordon, - W. J. Hehre, A. Klamt, M. W. Schmidt, C. D. Sherrill, D. G. Truhlar, - A. Aspuru-Guzik, R. Baer, A. T. Bell, N. A. Besley, Jeng-Da Chai, - A. E. DePrince, III, R. A. DiStasio Jr., A. Dreuw, B. D. Dunietz, - T. R. Furlani, Chao-Ping Hsu, Yousung Jung, Jing Kong, D. S. Lambrecht, - WanZhen Liang, C. Ochsenfeld, V. A. Rassolov, L. V. Slipchenko, - J. E. Subotnik, T. Van Voorhis, J. M. Herbert, A. I. Krylov, - P. M. W. Gill, M. Head-Gordon - - Contributors to earlier versions of Q-Chem not listed above: - R. D. Adamson, B. Austin, J. Baker, G. J. O. Beran, K. Brandhorst, - S. T. Brown, E. F. C. Byrd, A. K. Chakraborty, C.-L. Cheng, - Siu Hung Chien, D. M. Chipman, D. L. Crittenden, H. Dachsel, - R. J. Doerksen, A. D. Dutoi, L. Fusti-Molnar, W. A. Goddard III, - A. Golubeva-Zadorozhnaya, S. R. Gwaltney, G. Hawkins, A. Heyden, - S. Hirata, G. Kedziora, F. J. Keil, C. Kelley, Jihan Kim, R. A. King, - R. Z. Khaliullin, P. P. Korambath, W. Kurlancheek, A. M. Lee, M. S. Lee, - S. V. Levchenko, Ching Yeh Lin, D. Liotard, R. C. Lochan, I. Lotan, - P. E. Maslen, N. Nair, D. P. O'Neill, D. Neuhauser, E. Neuscamman, - C. M. Oana, R. Olson, B. Peters, R. Peverati, P. A. Pieniazek, - Y. M. Rhee, J. Ritchie, M. A. Rohrdanz, E. Rosta, N. J. Russ, - H. F. Schaefer III, N. E. Schultz, N. Shenvi, A. C. Simmonett, A. Sodt, - D. Stuck, K. S. Thanthiriwatte, V. Vanovschi, Tao Wang, A. Warshel, - C. F. Williams, Q. Wu, X. Xu, W. Zhang - - Please cite Q-Chem as follows: - Y. Shao et al., Mol. Phys. 113, 184-215 (2015) - DOI: 10.1080/00268976.2014.952696 - - Q-Chem 5.2.1 for Intel X86 EM64T Linux - - Parts of Q-Chem use Armadillo 8.300.2 (Tropical Shenanigans). - http://arma.sourceforge.net/ - - Q-Chem begins on Wed Jan 6 12:11:47 2021 - -Host: -0 - - Scratch files written to /mnt/beegfs/tmpdir/qchem41265// - Jul1719 |scratch|qcdevops|jenkins|workspace|build_RNUM 6358 -Processing $rem in /share/apps/common/q-chem/5.2.1/config/preferences: - MEM_TOTAL 5000 -NAlpha2: 30 -NElect 28 -Mult 3 - -Checking the input file for inconsistencies... ...done. - --------------------------------------------------------------- -User input: --------------------------------------------------------------- -$comment -SF-ADC2 -$end - -$molecule -0 3 -C -C 1 cc -C 2 cc 1 ccc -C 3 cc 2 ccc 1 dihc -H 1 hc 2 hcc 3 dihh -H 2 hc 3 hcc 4 dihh -H 3 hc 4 hcc 1 dihh -H 4 hc 1 hcc 2 dihh - -cc 1.439000 -ccc 90.000 -ccc 90.000 -dihc 0.000 -hc 1.073000 -hcc 135.000 -dihh 180.000 -$end - -$rem -JOBTYPE = sp -METHOD = ADC(2) -BASIS = CC-PVTZ -MEM_TOTAL = 4000 -MEM_STATIC = 100 -EE_TRIPLETS = 3 -EE_SINGLETS = 3 -N_FROZEN_CORE = 0 -SF_STATES = 2 -SPIN_FLIP = TRUE -UNRESTRICTED = TRUE -RPA = FALSE -$end --------------------------------------------------------------- - ---------------------------------------------------------------- - Standard Nuclear Orientation (Angstroms) - I Atom X Y Z - ---------------------------------------------------------------- - 1 C 1.0175266581 -0.0000000000 -0.0000000000 - 2 C -0.0000000000 1.0175266581 0.0000000000 - 3 C -1.0175266581 0.0000000000 0.0000000000 - 4 C -0.0000000000 -1.0175266581 -0.0000000000 - 5 H 2.0905266581 -0.0000000000 -0.0000000000 - 6 H -0.0000000000 2.0905266581 -0.0000000000 - 7 H -2.0905266581 -0.0000000000 0.0000000000 - 8 H 0.0000000000 -2.0905266581 -0.0000000000 - ---------------------------------------------------------------- - Molecular Point Group D2h NOp = 8 - Largest Abelian Subgroup D2h NOp = 8 - Nuclear Repulsion Energy = 99.49319151 hartrees - There are 15 alpha and 13 beta electrons - Requested basis set is cc-pVTZ - There are 64 shells and 176 basis functions - Total memory of 4000 MB is distributed as follows: - MEM_STATIC is set to 100 MB - QALLOC/CCMAN JOB total memory use is 3900 MB - Warning: actual memory use might exceed 4000 MB - - Total QAlloc Memory Limit 4000 MB - Mega-Array Size 98 MB - MEM_STATIC part 100 MB - - Distance Matrix (Angstroms) - C ( 1) C ( 2) C ( 3) C ( 4) H ( 5) H ( 6) - C ( 2) 1.439000 - C ( 3) 2.035053 1.439000 - C ( 4) 1.439000 2.035053 1.439000 - H ( 5) 1.073000 2.325008 3.108053 2.325008 - H ( 6) 2.325008 1.073000 2.325008 3.108053 2.956451 - H ( 7) 3.108053 2.325008 1.073000 2.325008 4.181053 2.956451 - H ( 8) 2.325008 3.108053 2.325008 1.073000 2.956451 4.181053 - H ( 7) - H ( 8) 2.956451 - - A cutoff of 1.0D-11 yielded 2048 shell pairs - There are 15640 function pairs ( 20278 Cartesian) - Smallest overlap matrix eigenvalue = 6.63E-05 - - Scale SEOQF with 1.000000e-01/1.000000e-01/1.000000e+00 - - Standard Electronic Orientation quadrupole field applied - Nucleus-field energy = 0.0000000023 hartrees - Guess from superposition of atomic densities - Warning: Energy on first SCF cycle will be non-variational - SAD guess density has 28.000000 electrons - An unrestricted Hartree-Fock SCF calculation will be - performed using Pulay DIIS extrapolation - SCF converges when DIIS error is below 1.0E-08 - --------------------------------------- - Cycle Energy DIIS Error - --------------------------------------- - 1 -155.1905259408 4.01E-02 - 2 -153.6583569286 2.57E-03 - 3 -153.7007867928 6.51E-04 - 4 -153.7043757216 2.09E-04 - 5 -153.7046348638 2.68E-05 - 6 -153.7046717039 5.20E-06 - 7 -153.7046822611 1.88E-06 - 8 -153.7046867087 7.56E-07 - 9 -153.7046877462 1.24E-07 - 10 -153.7046877840 2.69E-08 - 11 -153.7046877865 7.09E-09 Convergence criterion met - --------------------------------------- - = 2.0173 - SCF time: CPU 16.70 s wall 17.29 s - SCF energy in the final basis set = -153.70468779 - Total energy in the final basis set = -153.70468779 -================================================================================ -| | -| A D C M A N | -| | - ------------------------------------------------------------------------------ -| | -| Components: | -| | -| - libvmm - 1.3-trunk | -| Authors: | -| Evgeny Epifanovsky, Ilya Kaliman | -| | -| - libtensor - 2.5-trunk | -| Authors: | -| Evgeny Epifanovsky, Michael Wormit, Dmitry Zuev, Sam Manzer, | -| Ilya Kaliman | -| | -| - libwfa - 1.1-beta | -| Authors: | -| Felix Plasser, Stefanie Baeppler, Benjamin Thomitzni, Michael Wormit | -| | -| - libadc - 1.1-trunk | -| Authors: | -| Michael Wormit, Adrian L. Dempwolff, Philipp H. P. Harbach, | -| Caroline Krauter, Dirk Rehn, Matthias Schneider, Jan Wenzel | -| | -| - adcman - 2.6-trunk | -| Authors: | -| Michael Wormit, Adrian L. Dempwolff, Philipp H. P. Harbach, | -| Caroline Krauter, Daniel Lefrancois, Jan-Michael Mewes, Dirk Rehn, | -| Matthias Schneider, Jan Wenzel, Andreas Dreuw | -| | -| Authors of earlier versions of ADCMAN: | -| Andreas Dreuw, Jan Hendrik Starcke, Dirk Rehn, Michael Wormit | -| | -================================================================================ - - - Alpha MOs, Unrestricted - -- Occupied -- --11.246 -11.246 -11.246 -11.245 -1.189 -0.895 -0.895 -0.715 - 1 Ag 1 B3u 1 B2u 2 Ag 3 Ag 2 B3u 2 B2u 4 Ag - -0.705 -0.564 -0.550 -0.515 -0.515 -0.289 -0.289 - 5 Ag 1 B1u 1 B1g 3 B3u 3 B2u 1 B2g 1 B3g - -- Virtual -- - 0.164 0.170 0.176 0.176 0.181 0.298 0.298 0.357 - 6 Ag 2 B1u 4 B3u 4 B2u 7 Ag 5 B3u 5 B2u 8 Ag - 0.379 0.408 0.427 0.481 0.481 0.490 0.491 0.491 - 2 B1g 3 B1u 3 B1g 2 B2g 2 B3g 9 Ag 6 B3u 6 B2u - 0.559 0.572 0.609 0.616 0.616 0.635 0.648 0.648 - 10 Ag 4 B1u 11 Ag 7 B3u 7 B2u 12 Ag 8 B3u 8 B2u - 0.721 0.728 0.760 0.872 0.872 0.892 0.892 0.962 - 4 B1g 5 B1u 1 Au 9 B3u 9 B2u 3 B2g 3 B3g 13 Ag - 1.066 1.108 1.111 1.170 1.170 1.173 1.198 1.198 - 14 Ag 5 B1g 15 Ag 10 B2u 10 B3u 6 B1u 4 B2g 4 B3g - 1.204 1.256 1.327 1.327 1.375 1.384 1.425 1.425 - 7 B1u 16 Ag 11 B2u 11 B3u 6 B1g 7 B1g 12 B3u 12 B2u - 1.459 1.523 1.523 1.533 1.608 1.608 1.673 1.816 - 2 Au 5 B2g 5 B3g 17 Ag 13 B3u 13 B2u 8 B1u 8 B1g - 1.820 1.825 1.957 2.021 2.021 2.241 2.309 2.427 - 18 Ag 19 Ag 20 Ag 14 B2u 14 B3u 21 Ag 9 B1u 6 B2g - 2.427 2.441 2.490 2.663 2.672 2.705 2.705 2.752 - 6 B3g 9 B1g 22 Ag 3 Au 10 B1u 15 B3u 15 B2u 11 B1u - 2.804 2.820 2.851 2.851 2.925 2.935 2.935 3.034 - 10 B1g 12 B1u 16 B3u 16 B2u 23 Ag 7 B3g 7 B2g 17 B3u - 3.034 3.115 3.117 3.211 3.278 3.285 3.285 3.316 - 17 B2u 24 Ag 11 B1g 25 Ag 12 B1g 18 B3u 18 B2u 8 B2g - 3.316 3.322 3.336 3.353 3.353 3.374 3.390 3.390 - 8 B3g 13 B1u 26 Ag 19 B3u 19 B2u 4 Au 9 B2g 9 B3g - 3.451 3.461 3.477 3.477 3.486 3.486 3.584 3.586 - 14 B1u 5 Au 20 B3u 20 B2u 10 B3g 10 B2g 27 Ag 28 Ag - 3.638 3.805 3.832 3.832 3.880 3.898 3.898 3.921 - 13 B1g 6 Au 21 B3u 21 B2u 29 Ag 22 B3u 22 B2u 11 B3g - 3.921 3.942 3.959 3.970 4.077 4.163 4.200 4.200 - 11 B2g 30 Ag 15 B1u 14 B1g 7 Au 16 B1u 23 B3u 23 B2u - 4.204 4.283 4.284 4.284 4.338 4.357 4.357 4.424 - 15 B1g 17 B1u 12 B2g 12 B3g 31 Ag 24 B3u 24 B2u 16 B1g - 4.545 4.646 4.687 4.687 4.700 4.700 4.700 4.797 - 32 Ag 33 Ag 13 B3g 13 B2g 18 B1u 25 B2u 25 B3u 17 B1g - 4.851 4.977 4.977 4.983 5.012 5.245 5.391 5.427 - 34 Ag 26 B3u 26 B2u 8 Au 19 B1u 35 Ag 36 Ag 27 B3u - 5.427 5.436 5.436 5.592 5.653 6.010 6.043 6.043 - 27 B2u 14 B2g 14 B3g 18 B1g 19 B1g 37 Ag 28 B2u 28 B3u - 6.071 6.499 6.499 6.707 7.302 9.596 12.437 12.437 - 20 B1u 29 B3u 29 B2u 20 B1g 38 Ag 39 Ag 30 B3u 30 B2u - 14.230 - 40 Ag - - Beta MOs, Unrestricted - -- Occupied -- --11.236 -11.235 -11.235 -11.234 -1.142 -0.842 -0.842 -0.693 - 1 Ag 1 B3u 1 B2u 2 Ag 3 Ag 2 B3u 2 B2u 4 Ag - -0.688 -0.533 -0.505 -0.505 -0.382 - 5 Ag 1 B1g 3 B3u 3 B2u 1 B1u - -- Virtual -- - 0.100 0.100 0.168 0.181 0.181 0.185 0.303 0.306 - 1 B2g 1 B3g 6 Ag 4 B3u 4 B2u 7 Ag 2 B1u 5 B3u - 0.306 0.372 0.384 0.431 0.442 0.516 0.522 0.522 - 5 B2u 8 Ag 2 B1g 3 B1g 3 B1u 9 Ag 6 B3u 6 B2u - 0.542 0.542 0.560 0.618 0.631 0.631 0.647 0.652 - 2 B2g 2 B3g 10 Ag 11 Ag 7 B3u 7 B2u 4 B1u 12 Ag - 0.658 0.658 0.731 0.765 0.826 0.878 0.878 0.920 - 8 B3u 8 B2u 4 B1g 5 B1u 1 Au 9 B3u 9 B2u 3 B2g - 0.920 0.979 1.086 1.111 1.119 1.178 1.178 1.186 - 3 B3g 13 Ag 14 Ag 5 B1g 15 Ag 10 B2u 10 B3u 6 B1u - 1.220 1.233 1.233 1.281 1.334 1.334 1.379 1.386 - 7 B1u 4 B2g 4 B3g 16 Ag 11 B3u 11 B2u 6 B1g 7 B1g - 1.443 1.443 1.484 1.542 1.548 1.548 1.618 1.618 - 12 B3u 12 B2u 2 Au 17 Ag 5 B2g 5 B3g 13 B3u 13 B2u - 1.704 1.820 1.829 1.832 1.977 2.034 2.034 2.241 - 8 B1u 8 B1g 18 Ag 19 Ag 20 Ag 14 B2u 14 B3u 21 Ag - 2.362 2.467 2.479 2.479 2.510 2.694 2.702 2.727 - 9 B1u 9 B1g 6 B2g 6 B3g 22 Ag 3 Au 10 B1u 15 B3u - 2.727 2.770 2.814 2.853 2.853 2.861 2.933 2.961 - 15 B2u 11 B1u 10 B1g 16 B3u 16 B2u 12 B1u 23 Ag 7 B3g - 2.961 3.045 3.045 3.117 3.120 3.247 3.284 3.304 - 7 B2g 17 B3u 17 B2u 24 Ag 11 B1g 25 Ag 12 B1g 18 B3u - 3.304 3.339 3.339 3.346 3.355 3.367 3.367 3.392 - 18 B2u 8 B2g 8 B3g 13 B1u 26 Ag 19 B3u 19 B2u 4 Au - 3.411 3.411 3.473 3.492 3.494 3.494 3.504 3.504 - 9 B2g 9 B3g 14 B1u 5 Au 20 B3u 20 B2u 10 B3g 10 B2g - 3.587 3.589 3.660 3.809 3.838 3.838 3.884 3.899 - 27 Ag 28 Ag 13 B1g 6 Au 21 B3u 21 B2u 29 Ag 22 B3u - 3.899 3.937 3.937 3.957 3.973 3.974 4.090 4.164 - 22 B2u 11 B3g 11 B2g 30 Ag 14 B1g 15 B1u 7 Au 16 B1u - 4.201 4.201 4.205 4.288 4.288 4.296 4.342 4.365 - 23 B3u 23 B2u 15 B1g 12 B2g 12 B3g 17 B1u 31 Ag 24 B3u - 4.365 4.424 4.552 4.662 4.701 4.701 4.704 4.704 - 24 B2u 16 B1g 32 Ag 33 Ag 25 B2u 25 B3u 13 B3g 13 B2g - 4.714 4.799 4.855 4.985 4.985 5.000 5.023 5.248 - 18 B1u 17 B1g 34 Ag 26 B3u 26 B2u 8 Au 19 B1u 35 Ag - 5.395 5.429 5.429 5.446 5.446 5.595 5.658 6.012 - 36 Ag 27 B3u 27 B2u 14 B2g 14 B3g 18 B1g 19 B1g 37 Ag - 6.046 6.046 6.081 6.502 6.502 6.710 7.304 9.604 - 28 B2u 28 B3u 20 B1u 29 B3u 29 B2u 20 B1g 38 Ag 39 Ag - 12.447 12.447 14.241 - 30 B3u 30 B2u 40 Ag - --------------------------------------------------------------------------------- - HF Summary --------------------------------------------------------------------------------- - Energy: -153.7046877865 a.u. - Dip. moment [a.u.]: [ 0.000000, -0.000000, -0.000000] - Total dipole [Debye]: 0.000000 - [a.u.]: [ 91.566609, 91.566609, 20.344141] - Total [a.u.]: 203.477359 --------------------------------------------------------------------------------- - --------------------------------------------------------------------------------- - MP(2) Summary --------------------------------------------------------------------------------- - MP energy contribution: -0.6687938394 a.u. - Total energy: -154.3734816259 a.u. - Dip. moment [a.u.]: [ 0.000000, -0.000000, -0.000000] - Total dipole [Debye]: 0.000000 - [a.u.]: [ 91.507751, 91.507751, 20.038253] - Total [a.u.]: 203.053755 --------------------------------------------------------------------------------- - Starting Davidson for excited states of irrep Ag ... --------------------------------------------------------------------------------- - It NVec Conv Avg. Norm Max. Norm Conv. states Remark --------------------------------------------------------------------------------- - 2 0 3.878e-01 5.550e-01 0.1282 n n Guess. - 1 4 0 8.324e-02 1.392e-01 0.0066 n n - 2 6 0 2.415e-02 4.014e-02 -0.0008 n n - 3 8 0 5.068e-03 9.055e-03 -0.0016 n n - 4 10 0 8.439e-04 1.418e-03 -0.0016 n n - 5 4 0 3.918e-04 7.050e-04 -0.0016 n n Subspace collapsed. - 6 6 0 1.090e-04 1.975e-04 -0.0016 n n - 7 8 0 3.595e-05 6.524e-05 -0.0016 n n - 8 10 0 1.418e-05 2.620e-05 -0.0016 n n - 9 4 0 5.983e-06 1.146e-05 -0.0016 n n Subspace collapsed. - 10 6 0 2.422e-06 4.647e-06 -0.0016 n n - 11 8 1 7.925e-07 1.532e-06 -0.0016 n y - 12 10 2 2.031e-07 3.867e-07 -0.0016 y y Converged. --------------------------------------------------------------------------------- - Davidson Summary: - ------------------------------------------------------------ - State 0: excitation energy = -0.0016 a.u. (converged) - State 1: excitation energy = 0.0081 a.u. (converged) - ------------------------------------------------------------ - - Starting Davidson for excited states of irrep B1g ... --------------------------------------------------------------------------------- - It NVec Conv Avg. Norm Max. Norm Conv. states Remark --------------------------------------------------------------------------------- - 2 0 4.228e-01 6.080e-01 0.2032 n n Guess. - 1 4 0 5.293e-02 7.555e-02 0.0652 n n - 2 6 0 2.759e-02 4.109e-02 0.0601 n n - 3 8 0 3.933e-03 5.615e-03 0.0595 n n - 4 10 0 7.847e-04 1.156e-03 0.0595 n n - 5 4 0 1.723e-04 2.456e-04 0.0595 n n Subspace collapsed. - 6 6 0 4.923e-05 7.242e-05 0.0595 n n - 7 8 0 1.240e-05 2.019e-05 0.0595 n n - 8 10 0 3.818e-06 6.455e-06 0.0595 n n - 9 4 0 2.078e-06 3.554e-06 0.0595 n n Subspace collapsed. - 10 6 1 8.424e-07 1.415e-06 0.0595 n y - 11 8 2 1.820e-07 3.167e-07 0.0595 y y Converged. --------------------------------------------------------------------------------- - Davidson Summary: - ------------------------------------------------------------ - State 0: excitation energy = 0.0595 a.u. (converged) - State 1: excitation energy = 0.0686 a.u. (converged) - ------------------------------------------------------------ - - Starting Davidson for excited states of irrep B2g ... --------------------------------------------------------------------------------- - It NVec Conv Avg. Norm Max. Norm Conv. states Remark --------------------------------------------------------------------------------- - 2 0 3.126e-01 4.427e-01 0.3492 n n Guess. - 1 4 0 6.428e-02 9.788e-02 0.2409 n n - 2 6 0 2.484e-02 3.730e-02 0.2364 n n - 3 8 0 1.212e-02 1.813e-02 0.2353 n n - 4 10 0 4.276e-03 6.785e-03 0.2352 n n - 5 4 0 4.359e-03 7.324e-03 0.2351 n n Subspace collapsed. - 6 6 0 3.719e-03 7.235e-03 0.2351 n n - 7 8 0 8.783e-03 1.751e-02 0.2351 n n - 8 10 0 2.936e-02 5.872e-02 0.2351 n n - 9 4 0 1.628e-02 3.256e-02 0.2351 n n Subspace collapsed. - 10 6 0 1.119e-02 2.237e-02 0.2351 n n - 11 8 0 4.946e-03 9.891e-03 0.2351 n n - 12 10 0 3.064e-03 6.129e-03 0.2351 n n - 13 4 0 2.662e-03 5.325e-03 0.2351 n n Subspace collapsed. - 14 6 0 4.779e-03 9.558e-03 0.2351 n n - 15 8 0 4.529e-03 9.058e-03 0.2351 n n - 16 10 0 2.323e-03 4.646e-03 0.2351 n n - 17 4 0 1.413e-03 2.825e-03 0.2351 n n Subspace collapsed. - 18 6 0 8.376e-04 1.675e-03 0.2351 n n - 19 8 1 3.264e-04 6.528e-04 0.2351 y n - 20 10 1 2.547e-04 5.095e-04 0.2351 y n - 21 4 1 1.980e-04 3.959e-04 0.2351 y n Subspace collapsed. - 22 6 1 3.579e-04 7.158e-04 0.2351 y n - 23 8 1 3.045e-04 6.090e-04 0.2351 y n - 24 10 1 2.727e-04 5.454e-04 0.2351 y n - 25 4 1 1.162e-04 2.325e-04 0.2351 y n Subspace collapsed. - 26 6 1 9.380e-05 1.876e-04 0.2351 y n - 27 8 1 3.270e-05 6.540e-05 0.2351 y n - 28 10 1 3.546e-05 7.092e-05 0.2351 y n - 29 4 1 2.418e-05 4.837e-05 0.2351 y n Subspace collapsed. - 30 6 1 5.623e-05 1.125e-04 0.2351 y n - 31 8 1 3.313e-05 6.626e-05 0.2351 y n - 32 10 1 3.900e-05 7.801e-05 0.2351 y n - 33 4 1 1.426e-05 2.852e-05 0.2351 y n Subspace collapsed. - 34 6 1 1.398e-05 2.797e-05 0.2351 y n - 35 8 1 4.449e-06 8.897e-06 0.2351 y n - 36 10 1 5.539e-06 1.108e-05 0.2351 y n - 37 4 1 3.743e-06 7.485e-06 0.2351 y n Subspace collapsed. - 38 6 1 7.616e-06 1.523e-05 0.2351 y n - 39 8 1 6.290e-06 1.258e-05 0.2351 y n - 40 10 1 4.905e-06 9.810e-06 0.2351 y n - 41 4 1 2.002e-06 4.004e-06 0.2351 y n Subspace collapsed. - 42 6 1 1.358e-06 2.716e-06 0.2351 y n - 43 8 1 6.338e-07 1.268e-06 0.2351 y n - 44 10 1 5.368e-07 1.074e-06 0.2351 y n - 45 3 2 2.858e-07 5.717e-07 0.2351 y y Converged. --------------------------------------------------------------------------------- - Davidson Summary: - ------------------------------------------------------------ - State 0: excitation energy = 0.2351 a.u. (converged) - State 1: excitation energy = 0.2641 a.u. (converged) - ------------------------------------------------------------ - - Starting Davidson for excited states of irrep B3g ... --------------------------------------------------------------------------------- - It NVec Conv Avg. Norm Max. Norm Conv. states Remark --------------------------------------------------------------------------------- - 2 0 3.126e-01 4.427e-01 0.3492 n n Guess. - 1 4 0 6.428e-02 9.788e-02 0.2409 n n - 2 6 0 2.484e-02 3.730e-02 0.2364 n n - 3 8 0 1.212e-02 1.813e-02 0.2353 n n - 4 10 0 4.276e-03 6.785e-03 0.2352 n n - 5 4 0 4.359e-03 7.324e-03 0.2351 n n Subspace collapsed. - 6 6 0 3.719e-03 7.235e-03 0.2351 n n - 7 8 0 8.783e-03 1.751e-02 0.2351 n n - 8 10 0 2.936e-02 5.872e-02 0.2351 n n - 9 4 0 1.628e-02 3.256e-02 0.2351 n n Subspace collapsed. - 10 6 0 1.119e-02 2.237e-02 0.2351 n n - 11 8 0 4.946e-03 9.891e-03 0.2351 n n - 12 10 0 3.064e-03 6.129e-03 0.2351 n n - 13 4 0 2.662e-03 5.325e-03 0.2351 n n Subspace collapsed. - 14 6 0 4.779e-03 9.558e-03 0.2351 n n - 15 8 0 4.529e-03 9.058e-03 0.2351 n n - 16 10 0 2.323e-03 4.646e-03 0.2351 n n - 17 4 0 1.413e-03 2.825e-03 0.2351 n n Subspace collapsed. - 18 6 0 8.376e-04 1.675e-03 0.2351 n n - 19 8 1 3.264e-04 6.528e-04 0.2351 y n - 20 10 1 2.547e-04 5.095e-04 0.2351 y n - 21 4 1 1.980e-04 3.959e-04 0.2351 y n Subspace collapsed. - 22 6 1 3.579e-04 7.158e-04 0.2351 y n - 23 8 1 3.045e-04 6.090e-04 0.2351 y n - 24 10 1 2.727e-04 5.454e-04 0.2351 y n - 25 4 1 1.162e-04 2.325e-04 0.2351 y n Subspace collapsed. - 26 6 1 9.380e-05 1.876e-04 0.2351 y n - 27 8 1 3.270e-05 6.540e-05 0.2351 y n - 28 10 1 3.546e-05 7.092e-05 0.2351 y n - 29 4 1 2.418e-05 4.837e-05 0.2351 y n Subspace collapsed. - 30 6 1 5.623e-05 1.125e-04 0.2351 y n - 31 8 1 3.313e-05 6.626e-05 0.2351 y n - 32 10 1 3.900e-05 7.801e-05 0.2351 y n - 33 4 1 1.426e-05 2.852e-05 0.2351 y n Subspace collapsed. - 34 6 1 1.398e-05 2.797e-05 0.2351 y n - 35 8 1 4.449e-06 8.897e-06 0.2351 y n - 36 10 1 5.539e-06 1.108e-05 0.2351 y n - 37 4 1 3.743e-06 7.485e-06 0.2351 y n Subspace collapsed. - 38 6 1 7.616e-06 1.523e-05 0.2351 y n - 39 8 1 6.290e-06 1.258e-05 0.2351 y n - 40 10 1 4.905e-06 9.809e-06 0.2351 y n - 41 4 1 2.002e-06 4.004e-06 0.2351 y n Subspace collapsed. - 42 6 1 1.358e-06 2.716e-06 0.2351 y n - 43 8 1 6.338e-07 1.268e-06 0.2351 y n - 44 10 1 5.367e-07 1.073e-06 0.2351 y n - 45 3 2 2.860e-07 5.720e-07 0.2351 y y Converged. --------------------------------------------------------------------------------- - Davidson Summary: - ------------------------------------------------------------ - State 0: excitation energy = 0.2351 a.u. (converged) - State 1: excitation energy = 0.2641 a.u. (converged) - ------------------------------------------------------------ - - Starting Davidson for excited states of irrep Au ... --------------------------------------------------------------------------------- - It NVec Conv Avg. Norm Max. Norm Conv. states Remark --------------------------------------------------------------------------------- - 2 0 3.186e-01 4.506e-01 0.3801 n n Guess. - 1 4 0 1.207e-01 1.733e-01 0.2682 n n - 2 6 0 3.089e-02 4.630e-02 0.2559 n n - 3 8 0 2.236e-02 3.459e-02 0.2535 n n - 4 10 0 1.183e-02 1.913e-02 0.2527 n n - 5 4 0 1.192e-02 2.207e-02 0.2523 n n Subspace collapsed. - 6 6 0 9.685e-03 1.885e-02 0.2518 n n - 7 8 0 1.653e-02 3.251e-02 0.2510 n n - 8 10 0 1.415e-02 2.800e-02 0.2485 n n - 9 4 0 1.250e-02 2.438e-02 0.2478 n n Subspace collapsed. - 10 6 0 7.233e-03 1.296e-02 0.2473 n n - 11 8 0 6.922e-03 1.037e-02 0.2472 n n - 12 10 0 9.986e-03 1.891e-02 0.2471 n n - 13 4 0 7.168e-03 1.277e-02 0.2471 n n Subspace collapsed. - 14 6 0 6.134e-03 8.986e-03 0.2470 n n - 15 8 0 5.439e-03 8.015e-03 0.2469 n n - 16 10 0 4.119e-03 6.028e-03 0.2468 n n - 17 4 0 4.539e-03 8.019e-03 0.2468 n n Subspace collapsed. - 18 6 0 5.152e-03 1.002e-02 0.2468 n n - 19 8 0 6.921e-03 1.376e-02 0.2468 n n - 20 10 0 1.026e-02 2.049e-02 0.2468 n n - 21 4 0 7.134e-03 1.422e-02 0.2468 n n Subspace collapsed. - 22 6 0 4.994e-03 9.891e-03 0.2468 n n - 23 8 0 3.989e-03 7.894e-03 0.2468 n n - 24 10 0 3.085e-03 6.051e-03 0.2468 n n - 25 4 0 3.998e-03 7.971e-03 0.2468 n n Subspace collapsed. - 26 6 0 4.893e-03 9.777e-03 0.2468 n n - 27 8 0 5.970e-03 1.194e-02 0.2468 n n - 28 10 0 7.674e-03 1.534e-02 0.2468 n n - 29 4 0 5.284e-03 1.057e-02 0.2468 n n Subspace collapsed. - 30 6 0 3.706e-03 7.408e-03 0.2468 n n - 31 8 0 2.714e-03 5.425e-03 0.2468 n n - 32 10 0 2.064e-03 4.119e-03 0.2468 n n - 33 4 0 2.691e-03 5.380e-03 0.2468 n n Subspace collapsed. - 34 6 0 3.308e-03 6.615e-03 0.2468 n n - 35 8 0 3.696e-03 7.393e-03 0.2468 n n - 36 10 0 4.430e-03 8.859e-03 0.2468 n n - 37 4 0 3.048e-03 6.095e-03 0.2468 n n Subspace collapsed. - 38 6 0 2.159e-03 4.318e-03 0.2468 n n - 39 8 0 1.506e-03 3.012e-03 0.2468 n n - 40 10 0 1.125e-03 2.250e-03 0.2468 n n - 41 4 0 1.474e-03 2.949e-03 0.2468 n n Subspace collapsed. - 42 6 0 1.828e-03 3.655e-03 0.2468 n n - 43 8 0 1.965e-03 3.930e-03 0.2468 n n - 44 10 0 2.295e-03 4.590e-03 0.2468 n n - 45 4 0 1.580e-03 3.161e-03 0.2468 n n Subspace collapsed. - 46 6 0 1.127e-03 2.254e-03 0.2468 n n - 47 8 0 7.726e-04 1.545e-03 0.2468 n n - 48 10 0 5.668e-04 1.134e-03 0.2468 n n - 49 4 0 7.501e-04 1.500e-03 0.2468 n n Subspace collapsed. - 50 6 0 9.344e-04 1.869e-03 0.2468 n n - 51 8 0 9.915e-04 1.983e-03 0.2468 n n - 52 10 0 1.148e-03 2.295e-03 0.2468 n n - 53 4 0 7.906e-04 1.581e-03 0.2468 n n Subspace collapsed. - 54 6 0 5.657e-04 1.131e-03 0.2468 n n - 55 8 0 3.868e-04 7.737e-04 0.2468 n n - 56 10 0 2.787e-04 5.574e-04 0.2468 n n - 57 4 0 3.732e-04 7.464e-04 0.2468 n n Subspace collapsed. - 58 6 1 4.654e-04 9.307e-04 0.2468 y n - 59 8 1 4.919e-04 9.838e-04 0.2468 y n --------------------------------------------------------------------------------- - Davidson Summary: - ------------------------------------------------------------ - State 0: excitation energy = 0.2468 a.u. (converged) - State 1: excitation energy = 0.2492 a.u. (not converged) - ------------------------------------------------------------ - - Starting Davidson for excited states of irrep B1u ... --------------------------------------------------------------------------------- - It NVec Conv Avg. Norm Max. Norm Conv. states Remark --------------------------------------------------------------------------------- - 2 0 3.093e-01 4.379e-01 0.3584 n n Guess. - 1 4 0 8.348e-02 1.237e-01 0.2525 n n - 2 6 0 2.674e-02 3.957e-02 0.2463 n n - 3 8 0 2.225e-02 3.289e-02 0.2443 n n - 4 10 0 9.544e-03 1.368e-02 0.2438 n n - 5 4 0 6.659e-03 1.028e-02 0.2437 n n Subspace collapsed. - 6 6 0 5.246e-03 8.879e-03 0.2436 n n - 7 8 0 3.949e-03 7.188e-03 0.2435 n n - 8 10 0 7.398e-03 1.438e-02 0.2432 n n - 9 4 0 7.209e-03 1.387e-02 0.2430 n n Subspace collapsed. - 10 6 0 1.178e-02 1.902e-02 0.2427 n n - 11 8 0 3.316e-02 6.353e-02 0.2399 n n - 12 10 0 4.098e-02 6.426e-02 0.2353 n n - 13 4 0 2.059e-02 2.975e-02 0.2335 n n Subspace collapsed. - 14 6 0 2.068e-02 3.480e-02 0.2325 n n - 15 8 0 1.381e-02 2.547e-02 0.2321 n n - 16 10 0 1.305e-02 2.600e-02 0.2321 n n - 17 4 0 1.144e-02 2.287e-02 0.2321 n n Subspace collapsed. - 18 6 0 1.497e-02 2.994e-02 0.2321 n n - 19 8 0 1.024e-02 2.048e-02 0.2321 n n - 20 10 0 1.410e-02 2.820e-02 0.2321 n n - 21 4 0 8.429e-03 1.686e-02 0.2321 n n Subspace collapsed. - 22 6 0 8.298e-03 1.659e-02 0.2321 n n - 23 8 0 5.311e-03 1.062e-02 0.2321 n n - 24 10 0 4.056e-03 8.110e-03 0.2321 n n - 25 4 0 4.461e-03 8.922e-03 0.2321 n n Subspace collapsed. - 26 6 0 4.607e-03 9.213e-03 0.2321 n n - 27 8 0 3.315e-03 6.629e-03 0.2321 n n - 28 10 0 3.681e-03 7.360e-03 0.2321 n n - 29 4 0 2.388e-03 4.775e-03 0.2320 n n Subspace collapsed. - 30 6 0 2.120e-03 4.239e-03 0.2320 n n - 31 8 0 1.404e-03 2.808e-03 0.2320 n n - 32 10 0 1.005e-03 2.009e-03 0.2320 n n - 33 4 0 1.158e-03 2.316e-03 0.2320 n n Subspace collapsed. - 34 6 0 1.140e-03 2.279e-03 0.2320 n n - 35 8 0 8.482e-04 1.696e-03 0.2320 n n - 36 10 0 9.103e-04 1.820e-03 0.2320 n n - 37 4 0 5.967e-04 1.193e-03 0.2320 n n Subspace collapsed. - 38 6 0 5.199e-04 1.040e-03 0.2320 n n - 39 8 0 3.493e-04 6.986e-04 0.2320 n n - 40 10 0 2.470e-04 4.939e-04 0.2320 n n - 41 4 0 2.871e-04 5.741e-04 0.2320 n n Subspace collapsed. - 42 6 0 2.803e-04 5.605e-04 0.2320 n n - 43 8 0 2.106e-04 4.212e-04 0.2320 n n - 44 10 0 2.244e-04 4.487e-04 0.2320 n n - 45 4 0 1.471e-04 2.942e-04 0.2320 n n Subspace collapsed. - 46 6 0 1.280e-04 2.559e-04 0.2320 n n - 47 8 0 8.620e-05 1.724e-04 0.2320 n n - 48 10 0 6.085e-05 1.217e-04 0.2320 n n - 49 4 0 7.073e-05 1.415e-04 0.2320 n n Subspace collapsed. - 50 6 0 6.909e-05 1.382e-04 0.2320 n n - 51 8 0 5.200e-05 1.040e-04 0.2320 n n - 52 10 0 5.530e-05 1.106e-04 0.2320 n n - 53 4 1 3.620e-05 7.240e-05 0.2320 n y Subspace collapsed. - 54 6 1 3.156e-05 6.312e-05 0.2320 n y - 55 8 1 2.123e-05 4.247e-05 0.2320 n y - 56 10 1 1.501e-05 3.000e-05 0.2320 n y - 57 4 1 1.741e-05 3.481e-05 0.2320 n y Subspace collapsed. - 58 6 1 1.706e-05 3.411e-05 0.2320 n y - 59 8 1 1.282e-05 2.563e-05 0.2320 n y --------------------------------------------------------------------------------- - Davidson Summary: - ------------------------------------------------------------ - State 0: excitation energy = 0.2320 a.u. (not converged) - State 1: excitation energy = 0.2321 a.u. (converged) - ------------------------------------------------------------ - - Starting Davidson for excited states of irrep B2u ... --------------------------------------------------------------------------------- - It NVec Conv Avg. Norm Max. Norm Conv. states Remark --------------------------------------------------------------------------------- - 2 0 4.045e-01 6.138e-01 0.3461 n n Guess. - 1 4 0 8.313e-02 1.321e-01 0.2153 n n - 2 6 0 3.377e-02 5.215e-02 0.2070 n n - 3 8 0 8.543e-03 1.427e-02 0.2059 n n - 4 10 0 2.327e-03 3.928e-03 0.2059 n n - 5 4 0 8.361e-04 1.367e-03 0.2059 n n Subspace collapsed. - 6 6 0 4.516e-04 7.673e-04 0.2059 n n - 7 8 0 2.147e-04 3.816e-04 0.2059 n n - 8 10 0 9.646e-05 1.807e-04 0.2059 n n - 9 4 0 4.494e-05 8.666e-05 0.2059 n n Subspace collapsed. - 10 6 0 2.696e-05 5.165e-05 0.2059 n n - 11 8 0 1.030e-05 2.015e-05 0.2059 n n - 12 10 0 8.033e-06 1.594e-05 0.2059 n n - 13 4 1 2.255e-06 4.449e-06 0.2059 y n Subspace collapsed. - 14 6 1 1.652e-06 3.288e-06 0.2059 y n - 15 8 1 8.887e-07 1.772e-06 0.2059 y n - 16 10 2 4.430e-07 8.845e-07 0.2059 y y Converged. --------------------------------------------------------------------------------- - Davidson Summary: - ------------------------------------------------------------ - State 0: excitation energy = 0.2059 a.u. (converged) - State 1: excitation energy = 0.2872 a.u. (converged) - ------------------------------------------------------------ - - Starting Davidson for excited states of irrep B3u ... --------------------------------------------------------------------------------- - It NVec Conv Avg. Norm Max. Norm Conv. states Remark --------------------------------------------------------------------------------- - 2 0 4.045e-01 6.138e-01 0.3461 n n Guess. - 1 4 0 8.313e-02 1.321e-01 0.2153 n n - 2 6 0 3.377e-02 5.215e-02 0.2070 n n - 3 8 0 8.543e-03 1.427e-02 0.2059 n n - 4 10 0 2.327e-03 3.928e-03 0.2059 n n - 5 4 0 8.361e-04 1.367e-03 0.2059 n n Subspace collapsed. - 6 6 0 4.516e-04 7.673e-04 0.2059 n n - 7 8 0 2.147e-04 3.816e-04 0.2059 n n - 8 10 0 9.646e-05 1.807e-04 0.2059 n n - 9 4 0 4.494e-05 8.666e-05 0.2059 n n Subspace collapsed. - 10 6 0 2.696e-05 5.165e-05 0.2059 n n - 11 8 0 1.030e-05 2.015e-05 0.2059 n n - 12 10 0 8.033e-06 1.594e-05 0.2059 n n - 13 4 1 2.255e-06 4.449e-06 0.2059 y n Subspace collapsed. - 14 6 1 1.652e-06 3.288e-06 0.2059 y n - 15 8 1 8.887e-07 1.772e-06 0.2059 y n - 16 10 2 4.430e-07 8.845e-07 0.2059 y y Converged. --------------------------------------------------------------------------------- - Davidson Summary: - ------------------------------------------------------------ - State 0: excitation energy = 0.2059 a.u. (converged) - State 1: excitation energy = 0.2872 a.u. (converged) - ------------------------------------------------------------ - - --------------------------------------------------------------------------------- - Excited State Summary --------------------------------------------------------------------------------- - Performing a spin-flip ADC calculation --------------------------------------------------------------------------------- - - Excited state 1 (Ag) [converged] - ---------------------------------------------------------------------------- - Term symbol: 1 (-) B1g R^2 = 3.86692e-07 - - Total energy: -154.3751157645 a.u. - Excitation energy: -0.044467 eV - - Osc. strength: -0.000000 - Trans. dip. moment [a.u.]: [ -0.000000, -0.000000, -0.000000] - [a.u.]: [ 0.000000, 0.000000, 0.000000] - - - V1^2 = 0.9642, V2^2 = 0.0358 - - Important amplitudes: - occ i occ j vir a vir b v - ------------------------------------------------------------- - 1 (B3g) A 1 (B3g) B 0.6713 - 1 (B2g) A 1 (B2g) B 0.6713 - ------------------------------------------------------------- - ---------------------------------------------------------------------------- - - - Excited state 2 (Ag) [converged] - ---------------------------------------------------------------------------- - Term symbol: 2 (-) B1g R^2 = 1.24645e-07 - - Total energy: -154.3653443211 a.u. - Excitation energy: 0.221427 eV - - Osc. strength: 0.000000 - Trans. dip. moment [a.u.]: [ -0.000000, -0.000000, -0.000000] - [a.u.]: [ 0.000000, 0.000000, 0.000000] - - - V1^2 = 0.9562, V2^2 = 0.0438 - - Important amplitudes: - occ i occ j vir a vir b v - ------------------------------------------------------------- - 1 (B2g) A 1 (B2g) B 0.6770 - 1 (B3g) A 1 (B3g) B -0.6770 - ------------------------------------------------------------- - ---------------------------------------------------------------------------- - - - Excited state 3 (B1g) [converged] - ---------------------------------------------------------------------------- - Term symbol: 2 (-) Ag R^2 = 3.16738e-07 - - Total energy: -154.3139607340 a.u. - Excitation energy: 1.619646 eV - - Osc. strength: 0.000000 - Trans. dip. moment [a.u.]: [ -0.000000, -0.000000, -0.000000] - [a.u.]: [ 0.000000, 0.000000, 0.000000] - - - V1^2 = 0.9240, V2^2 = 0.0760 - - Important amplitudes: - occ i occ j vir a vir b v - ------------------------------------------------------------- - 1 (B2g) A 1 (B3g) B 0.6710 - 1 (B3g) A 1 (B2g) B 0.6710 - ------------------------------------------------------------- - ---------------------------------------------------------------------------- - - - Excited state 4 (B1g) [converged] - ---------------------------------------------------------------------------- - Term symbol: 3 (-) Ag R^2 = 1.79291e-07 - - Total energy: -154.3048974889 a.u. - Excitation energy: 1.866269 eV - - Osc. strength: 0.000000 - Trans. dip. moment [a.u.]: [ -0.000000, -0.000000, -0.000000] - [a.u.]: [ 0.000000, 0.000000, 0.000000] - - - V1^2 = 0.9443, V2^2 = 0.0557 - - Important amplitudes: - occ i occ j vir a vir b v - ------------------------------------------------------------- - 1 (B3g) A 1 (B2g) B 0.6788 - 1 (B2g) A 1 (B3g) B -0.6788 - ------------------------------------------------------------- - ---------------------------------------------------------------------------- - - - Excited state 5 (B3u) [converged] - ---------------------------------------------------------------------------- - Term symbol: 1 (-) B2u R^2 = 5.05486e-08 - - Total energy: -154.1675830297 a.u. - Excitation energy: 5.602786 eV - - Osc. strength: 0.000000 - Trans. dip. moment [a.u.]: [ -0.000000, -0.000000, -0.000000] - [a.u.]: [ 0.000000, 0.000000, 0.000000] - - - V1^2 = 0.9474, V2^2 = 0.0526 - - Important amplitudes: - occ i occ j vir a vir b v - ------------------------------------------------------------- - 1 (B2g) A 2 (B1u) B 0.7064 - 1 (B1u) A 1 (B2g) B -0.5967 - ------------------------------------------------------------- - ---------------------------------------------------------------------------- - - - Excited state 6 (B2u) [converged] - ---------------------------------------------------------------------------- - Term symbol: 1 (-) B3u R^2 = 5.05486e-08 - - Total energy: -154.1675830297 a.u. - Excitation energy: 5.602786 eV - - Osc. strength: 0.000000 - Trans. dip. moment [a.u.]: [ -0.000000, -0.000000, -0.000000] - [a.u.]: [ 0.000000, 0.000000, 0.000000] - - - V1^2 = 0.9474, V2^2 = 0.0526 - - Important amplitudes: - occ i occ j vir a vir b v - ------------------------------------------------------------- - 1 (B3g) A 2 (B1u) B 0.7064 - 1 (B1u) A 1 (B3g) B -0.5967 - ------------------------------------------------------------- - ---------------------------------------------------------------------------- - - - Excited state 7 (B1u) [not converged] - ---------------------------------------------------------------------------- - Term symbol: 1 (-) Au R^2 = 2.56346e-05 - - Total energy: -154.1415297639 a.u. - Excitation energy: 6.311731 eV - - - - V1^2 = 0.9352, V2^2 = 0.0648 - - Important amplitudes: - occ i occ j vir a vir b v - ------------------------------------------------------------- - 3 (B3u) A 1 (B2g) B -0.6618 - 3 (B2u) A 1 (B3g) B 0.6618 - ------------------------------------------------------------- - ---------------------------------------------------------------------------- - - - Excited state 8 (B1u) [converged] - ---------------------------------------------------------------------------- - Term symbol: 2 (-) Au R^2 = 3.22333e-07 - - Total energy: -154.1414166839 a.u. - Excitation energy: 6.314808 eV - - Osc. strength: 0.000000 - Trans. dip. moment [a.u.]: [ -0.000000, -0.000000, -0.000000] - [a.u.]: [ 0.000000, 0.000000, 0.000000] - - - V1^2 = 0.9406, V2^2 = 0.0594 - - Important amplitudes: - occ i occ j vir a vir b v - ------------------------------------------------------------- - 3 (B2u) A 1 (B3g) B 0.6679 - 3 (B3u) A 1 (B2g) B 0.6679 - ------------------------------------------------------------- - ---------------------------------------------------------------------------- - - - Excited state 9 (B3g) [converged] - ---------------------------------------------------------------------------- - Term symbol: 1 (-) B2g R^2 = 4.65259e-13 - - Total energy: -154.1383544585 a.u. - Excitation energy: 6.398136 eV - - Osc. strength: 0.000000 - Trans. dip. moment [a.u.]: [ -0.000000, -0.000000, -0.000000] - [a.u.]: [ 0.000000, 0.000000, 0.000000] - - - V1^2 = 0.9400, V2^2 = 0.0600 - - Important amplitudes: - occ i occ j vir a vir b v - ------------------------------------------------------------- - 1 (B3g) A 6 (Ag ) B 0.9075 - 1 (B3g) A 7 (Ag ) B -0.2582 - ------------------------------------------------------------- - ---------------------------------------------------------------------------- - - - Excited state 10 (B2g) [converged] - ---------------------------------------------------------------------------- - Term symbol: 1 (-) B3g R^2 = 4.65344e-13 - - Total energy: -154.1383544585 a.u. - Excitation energy: 6.398136 eV - - Osc. strength: 0.000000 - Trans. dip. moment [a.u.]: [ -0.000000, -0.000000, -0.000000] - [a.u.]: [ 0.000000, 0.000000, 0.000000] - - - V1^2 = 0.9400, V2^2 = 0.0600 - - Important amplitudes: - occ i occ j vir a vir b v - ------------------------------------------------------------- - 1 (B2g) A 6 (Ag ) B 0.9075 - 1 (B2g) A 7 (Ag ) B 0.2582 - ------------------------------------------------------------- - ---------------------------------------------------------------------------- - - - Excited state 11 (Au) [converged] - ---------------------------------------------------------------------------- - Term symbol: 1 (-) B1u R^2 = 4.78237e-07 - - Total energy: -154.1267079532 a.u. - Excitation energy: 6.715053 eV - - Osc. strength: 0.000000 - Trans. dip. moment [a.u.]: [ -0.000000, -0.000000, -0.000000] - [a.u.]: [ 0.000000, 0.000000, 0.000000] - - - V1^2 = 0.9311, V2^2 = 0.0689 - - Important amplitudes: - occ i occ j vir a vir b v - ------------------------------------------------------------- - 3 (B3u) A 1 (B3g) B -0.5248 - 3 (B2u) A 1 (B2g) B 0.5248 - ------------------------------------------------------------- - ---------------------------------------------------------------------------- - - - Excited state 12 (Au) [not converged] - ---------------------------------------------------------------------------- - Term symbol: 2 (-) B1u R^2 = 9.83807e-04 - - Total energy: -154.1242376050 a.u. - Excitation energy: 6.782275 eV - - - - V1^2 = 0.9255, V2^2 = 0.0745 - - Important amplitudes: - occ i occ j vir a vir b v - ------------------------------------------------------------- - 3 (B2u) A 1 (B2g) B 0.6297 - 3 (B3u) A 1 (B3g) B 0.6297 - ------------------------------------------------------------- - ---------------------------------------------------------------------------- - - - Excited state 13 (B2g) [converged] - ---------------------------------------------------------------------------- - Term symbol: 2 (-) B3g R^2 = 5.71684e-07 - - Total energy: -154.1093668361 a.u. - Excitation energy: 7.186929 eV - - Osc. strength: 0.000000 - Trans. dip. moment [a.u.]: [ -0.000000, -0.000000, -0.000000] - [a.u.]: [ 0.000000, 0.000000, 0.000000] - - - V1^2 = 0.9341, V2^2 = 0.0659 - - Important amplitudes: - occ i occ j vir a vir b v - ------------------------------------------------------------- - 1 (B1g) A 1 (B3g) B 0.9261 - 1 (B1g) A 2 (B3g) B -0.1694 - ------------------------------------------------------------- - ---------------------------------------------------------------------------- - - - Excited state 14 (B3g) [converged] - ---------------------------------------------------------------------------- - Term symbol: 2 (-) B2g R^2 = 5.72011e-07 - - Total energy: -154.1093668361 a.u. - Excitation energy: 7.186929 eV - - Osc. strength: 0.000000 - Trans. dip. moment [a.u.]: [ -0.000000, -0.000000, -0.000000] - [a.u.]: [ 0.000000, 0.000000, 0.000000] - - - V1^2 = 0.9341, V2^2 = 0.0659 - - Important amplitudes: - occ i occ j vir a vir b v - ------------------------------------------------------------- - 1 (B1g) A 1 (B2g) B -0.9261 - 1 (B1g) A 2 (B2g) B -0.1694 - ------------------------------------------------------------- - ---------------------------------------------------------------------------- - - - Excited state 15 (B2u) [converged] - ---------------------------------------------------------------------------- - Term symbol: 2 (-) B3u R^2 = 8.84518e-07 - - Total energy: -154.0863160418 a.u. - Excitation energy: 7.814173 eV - - Osc. strength: 0.000000 - Trans. dip. moment [a.u.]: [ -0.000000, -0.000000, -0.000000] - [a.u.]: [ 0.000000, 0.000000, 0.000000] - - - V1^2 = 0.8992, V2^2 = 0.1008 - - Important amplitudes: - occ i occ j vir a vir b v - ------------------------------------------------------------- - 1 (B1u) A 1 (B3g) B -0.7254 - 1 (B3g) A 2 (B1u) B -0.5802 - ------------------------------------------------------------- - ---------------------------------------------------------------------------- - - - Excited state 16 (B3u) [converged] - ---------------------------------------------------------------------------- - Term symbol: 2 (-) B2u R^2 = 8.84518e-07 - - Total energy: -154.0863160418 a.u. - Excitation energy: 7.814173 eV - - Osc. strength: 0.000000 - Trans. dip. moment [a.u.]: [ -0.000000, -0.000000, -0.000000] - [a.u.]: [ 0.000000, 0.000000, 0.000000] - - - V1^2 = 0.8992, V2^2 = 0.1008 - - Important amplitudes: - occ i occ j vir a vir b v - ------------------------------------------------------------- - 1 (B1u) A 1 (B2g) B -0.7254 - 1 (B2g) A 2 (B1u) B -0.5802 - ------------------------------------------------------------- - ---------------------------------------------------------------------------- - - --------------------------------------------------------------------------------- - Time of ADC calculation: CPU 4539.59 s wall 35575.59 s -================================================================================ - - -------------------------------------------------------------- - Orbital Energies (a.u.) and Symmetries - -------------------------------------------------------------- - - Alpha MOs, Unrestricted - -- Occupied -- --11.246 -11.246 -11.246 -11.245 -1.189 -0.895 -0.895 -0.715 - 1 Ag 1 B3u 1 B2u 2 Ag 3 Ag 2 B3u 2 B2u 4 Ag - -0.705 -0.564 -0.550 -0.515 -0.515 -0.289 -0.289 - 5 Ag 1 B1u 1 B1g 3 B3u 3 B2u 1 B2g 1 B3g - -- Virtual -- - 0.164 0.170 0.176 0.176 0.181 0.298 0.298 0.357 - 6 Ag 2 B1u 4 B3u 4 B2u 7 Ag 5 B3u 5 B2u 8 Ag - 0.379 0.408 0.427 0.481 0.481 0.490 0.491 0.491 - 2 B1g 3 B1u 3 B1g 2 B2g 2 B3g 9 Ag 6 B3u 6 B2u - 0.559 0.572 0.609 0.616 0.616 0.635 0.648 0.648 - 10 Ag 4 B1u 11 Ag 7 B3u 7 B2u 12 Ag 8 B3u 8 B2u - 0.721 0.728 0.760 0.872 0.872 0.892 0.892 0.962 - 4 B1g 5 B1u 1 Au 9 B3u 9 B2u 3 B2g 3 B3g 13 Ag - 1.066 1.108 1.111 1.170 1.170 1.173 1.198 1.198 - 14 Ag 5 B1g 15 Ag 10 B2u 10 B3u 6 B1u 4 B2g 4 B3g - 1.204 1.256 1.327 1.327 1.375 1.384 1.425 1.425 - 7 B1u 16 Ag 11 B2u 11 B3u 6 B1g 7 B1g 12 B3u 12 B2u - 1.459 1.523 1.523 1.533 1.608 1.608 1.673 1.816 - 2 Au 5 B2g 5 B3g 17 Ag 13 B3u 13 B2u 8 B1u 8 B1g - 1.820 1.825 1.957 2.021 2.021 2.241 2.309 2.427 - 18 Ag 19 Ag 20 Ag 14 B2u 14 B3u 21 Ag 9 B1u 6 B2g - 2.427 2.441 2.490 2.663 2.672 2.705 2.705 2.752 - 6 B3g 9 B1g 22 Ag 3 Au 10 B1u 15 B3u 15 B2u 11 B1u - 2.804 2.820 2.851 2.851 2.925 2.935 2.935 3.034 - 10 B1g 12 B1u 16 B3u 16 B2u 23 Ag 7 B3g 7 B2g 17 B3u - 3.034 3.115 3.117 3.211 3.278 3.285 3.285 3.316 - 17 B2u 24 Ag 11 B1g 25 Ag 12 B1g 18 B3u 18 B2u 8 B2g - 3.316 3.322 3.336 3.353 3.353 3.374 3.390 3.390 - 8 B3g 13 B1u 26 Ag 19 B3u 19 B2u 4 Au 9 B2g 9 B3g - 3.451 3.461 3.477 3.477 3.486 3.486 3.584 3.586 - 14 B1u 5 Au 20 B3u 20 B2u 10 B3g 10 B2g 27 Ag 28 Ag - 3.638 3.805 3.832 3.832 3.880 3.898 3.898 3.921 - 13 B1g 6 Au 21 B3u 21 B2u 29 Ag 22 B3u 22 B2u 11 B3g - 3.921 3.942 3.959 3.970 4.077 4.163 4.200 4.200 - 11 B2g 30 Ag 15 B1u 14 B1g 7 Au 16 B1u 23 B3u 23 B2u - 4.204 4.283 4.284 4.284 4.338 4.357 4.357 4.424 - 15 B1g 17 B1u 12 B2g 12 B3g 31 Ag 24 B3u 24 B2u 16 B1g - 4.545 4.646 4.687 4.687 4.700 4.700 4.700 4.797 - 32 Ag 33 Ag 13 B3g 13 B2g 18 B1u 25 B2u 25 B3u 17 B1g - 4.851 4.977 4.977 4.983 5.012 5.245 5.391 5.427 - 34 Ag 26 B3u 26 B2u 8 Au 19 B1u 35 Ag 36 Ag 27 B3u - 5.427 5.436 5.436 5.592 5.653 6.010 6.043 6.043 - 27 B2u 14 B2g 14 B3g 18 B1g 19 B1g 37 Ag 28 B2u 28 B3u - 6.071 6.499 6.499 6.707 7.302 9.596 12.437 12.437 - 20 B1u 29 B3u 29 B2u 20 B1g 38 Ag 39 Ag 30 B3u 30 B2u - 14.230 - 40 Ag - - Beta MOs, Unrestricted - -- Occupied -- --11.236 -11.235 -11.235 -11.234 -1.142 -0.842 -0.842 -0.693 - 1 Ag 1 B3u 1 B2u 2 Ag 3 Ag 2 B3u 2 B2u 4 Ag - -0.688 -0.533 -0.505 -0.505 -0.382 - 5 Ag 1 B1g 3 B3u 3 B2u 1 B1u - -- Virtual -- - 0.100 0.100 0.168 0.181 0.181 0.185 0.303 0.306 - 1 B2g 1 B3g 6 Ag 4 B3u 4 B2u 7 Ag 2 B1u 5 B3u - 0.306 0.372 0.384 0.431 0.442 0.516 0.522 0.522 - 5 B2u 8 Ag 2 B1g 3 B1g 3 B1u 9 Ag 6 B3u 6 B2u - 0.542 0.542 0.560 0.618 0.631 0.631 0.647 0.652 - 2 B2g 2 B3g 10 Ag 11 Ag 7 B3u 7 B2u 4 B1u 12 Ag - 0.658 0.658 0.731 0.765 0.826 0.878 0.878 0.920 - 8 B3u 8 B2u 4 B1g 5 B1u 1 Au 9 B3u 9 B2u 3 B2g - 0.920 0.979 1.086 1.111 1.119 1.178 1.178 1.186 - 3 B3g 13 Ag 14 Ag 5 B1g 15 Ag 10 B2u 10 B3u 6 B1u - 1.220 1.233 1.233 1.281 1.334 1.334 1.379 1.386 - 7 B1u 4 B2g 4 B3g 16 Ag 11 B3u 11 B2u 6 B1g 7 B1g - 1.443 1.443 1.484 1.542 1.548 1.548 1.618 1.618 - 12 B3u 12 B2u 2 Au 17 Ag 5 B2g 5 B3g 13 B3u 13 B2u - 1.704 1.820 1.829 1.832 1.977 2.034 2.034 2.241 - 8 B1u 8 B1g 18 Ag 19 Ag 20 Ag 14 B2u 14 B3u 21 Ag - 2.362 2.467 2.479 2.479 2.510 2.694 2.702 2.727 - 9 B1u 9 B1g 6 B2g 6 B3g 22 Ag 3 Au 10 B1u 15 B3u - 2.727 2.770 2.814 2.853 2.853 2.861 2.933 2.961 - 15 B2u 11 B1u 10 B1g 16 B3u 16 B2u 12 B1u 23 Ag 7 B3g - 2.961 3.045 3.045 3.117 3.120 3.247 3.284 3.304 - 7 B2g 17 B3u 17 B2u 24 Ag 11 B1g 25 Ag 12 B1g 18 B3u - 3.304 3.339 3.339 3.346 3.355 3.367 3.367 3.392 - 18 B2u 8 B2g 8 B3g 13 B1u 26 Ag 19 B3u 19 B2u 4 Au - 3.411 3.411 3.473 3.492 3.494 3.494 3.504 3.504 - 9 B2g 9 B3g 14 B1u 5 Au 20 B3u 20 B2u 10 B3g 10 B2g - 3.587 3.589 3.660 3.809 3.838 3.838 3.884 3.899 - 27 Ag 28 Ag 13 B1g 6 Au 21 B3u 21 B2u 29 Ag 22 B3u - 3.899 3.937 3.937 3.957 3.973 3.974 4.090 4.164 - 22 B2u 11 B3g 11 B2g 30 Ag 14 B1g 15 B1u 7 Au 16 B1u - 4.201 4.201 4.205 4.288 4.288 4.296 4.342 4.365 - 23 B3u 23 B2u 15 B1g 12 B2g 12 B3g 17 B1u 31 Ag 24 B3u - 4.365 4.424 4.552 4.662 4.701 4.701 4.704 4.704 - 24 B2u 16 B1g 32 Ag 33 Ag 25 B2u 25 B3u 13 B3g 13 B2g - 4.714 4.799 4.855 4.985 4.985 5.000 5.023 5.248 - 18 B1u 17 B1g 34 Ag 26 B3u 26 B2u 8 Au 19 B1u 35 Ag - 5.395 5.429 5.429 5.446 5.446 5.595 5.658 6.012 - 36 Ag 27 B3u 27 B2u 14 B2g 14 B3g 18 B1g 19 B1g 37 Ag - 6.046 6.046 6.081 6.502 6.502 6.710 7.304 9.604 - 28 B2u 28 B3u 20 B1u 29 B3u 29 B2u 20 B1g 38 Ag 39 Ag - 12.447 12.447 14.241 - 30 B3u 30 B2u 40 Ag - -------------------------------------------------------------- - - Ground-State Mulliken Net Atomic Charges - - Atom Charge (a.u.) Spin (a.u.) - -------------------------------------------------------- - 1 C -0.177395 0.542097 - 2 C -0.177395 0.542097 - 3 C -0.177395 0.542097 - 4 C -0.177395 0.542097 - 5 H 0.177395 -0.042097 - 6 H 0.177395 -0.042097 - 7 H 0.177395 -0.042097 - 8 H 0.177395 -0.042097 - -------------------------------------------------------- - Sum of atomic charges = 0.000000 - Sum of spin charges = 2.000000 - - ----------------------------------------------------------------- - Cartesian Multipole Moments - ----------------------------------------------------------------- - Charge (ESU x 10^10) - 0.0000 - Dipole Moment (Debye) - X 0.0000 Y -0.0000 Z -0.0000 - Tot 0.0000 - Quadrupole Moments (Debye-Ang) - XX -21.5007 XY -0.0000 YY -21.5007 - XZ 0.0000 YZ 0.0000 ZZ -27.3636 - Octopole Moments (Debye-Ang^2) - XXX 0.0000 XXY 0.0000 XYY 0.0000 - YYY -0.0000 XXZ -0.0000 XYZ 0.0000 - YYZ -0.0000 XZZ 0.0000 YZZ 0.0000 - ZZZ 0.0000 - Hexadecapole Moments (Debye-Ang^3) - XXXX -106.5499 XXXY -0.0000 XXYY -44.7104 - XYYY -0.0000 YYYY -106.5499 XXXZ 0.0000 - XXYZ -0.0000 XYYZ 0.0000 YYYZ 0.0000 - XXZZ -29.5932 XYZZ -0.0000 YYZZ -29.5932 - XZZZ 0.0000 YZZZ 0.0000 ZZZZ -32.8913 - ----------------------------------------------------------------- -Archival summary: -1\1\compute-3-0.local\SP\HF\BasisUnspecified\44(3)\emonino\WedJan622:05:012021WedJan622:05:012021\0\\#,HF,BasisUnspecified,\\0,3\C\H,1,1.073\C,1,1.439,2,135\H,3,1.073,1,135,2,-0,0\C,3,1.439,1,90,2,-180,0\H,5,1.073,3,135,1,180,0\C,5,1.439,3,90,1,-0,0\H,7,1.073,5,135,3,180,0\\HF=-153.704688\\@ - - Total job time: 35594.42s(wall), 4557.48s(cpu) - Wed Jan 6 22:05:01 2021 - - ************************************************************* - * * - * Thank you very much for using Q-Chem. Have a nice day. * - * * - ************************************************************* - -