!========================================================================================================================! ! ! ! VELOXCHEM ! ! AN ELECTRONIC STRUCTURE CODE ! ! ! ! Copyright 2018-2025 VeloxChem developers ! !========================================================================================================================! ! VeloxChem execution started at Tue Jun 16 11:45:49 2026. ! !========================================================================================================================! * Info * Using 32 OpenMP threads per MPI process. * Info * Reading input file methoxirane-ord.inp... * Info * @jobs * Info * task: response * Info * @end * Info * @method_settings * Info * xcfun: cam-b3lyp * Info * basis: def2-svp * Info * @end * Info * @response * Info * property: ord (cpp) * Info * frequencies: 0.20-0.35 (0.0025) * Info * @end Molecular Geometry (Angstroms) ================================ Atom Coordinate X Coordinate Y Coordinate Z O -1.009866880244 1.299407071912 1.951947754409 C 0.031038818173 2.001294498224 1.244371321259 C 0.339506903623 0.795807201271 2.029917688849 C 0.600316751832 -0.544462572436 1.394186918859 H -0.026285836651 1.930258644799 0.154459855148 H 0.271804379347 2.990968281608 1.641505800108 H 0.794935917667 0.948100885444 3.014899839267 H 0.113110324011 -0.610670447580 0.412641743927 H 1.681576973773 -0.701096452623 1.264343536564 H 0.213803265264 -1.354101659046 2.029564064183 Molecular charge : 0 Spin multiplicity : 1 Number of atoms : 10 Number of alpha electrons : 16 Number of beta electrons : 16 * Info * Reading basis set from file: /home/linares/miniconda3/envs/vlxsrc/lib/python3.13/site-packages/veloxchem/basis/DEF2-SVP Molecular Basis (Atomic Basis) ================================ Basis: DEF2-SVP Atom Contracted GTOs Primitive GTOs O (3S,2P,1D) (7S,4P,1D) C (3S,2P,1D) (7S,4P,1D) H (2S,1P) (4S,1P) Contracted Basis Functions : 86 Primitive Basis Functions : 138 Self Consistent Field Driver Setup ==================================== Wave Function Model : Spin-Restricted Kohn-Sham Initial Guess Model : Superposition of Atomic Densities Convergence Accelerator : Two Level Direct Inversion of Iterative Subspace Max. Number of Iterations : 50 Max. Number of Error Vectors : 10 Convergence Threshold : 1.0e-06 ERI Screening Threshold : 1.0e-12 Linear Dependence Threshold : 1.0e-06 Exchange-Correlation Functional : CAM-B3LYP Molecular Grid Level : 4 * Info * Nuclear repulsion energy: 124.0888019929 a.u. * Info * Using the CAM-B3LYP functional. T. Yanai, D. P. Tew, and N. C. Handy., Chem. Phys. Lett. 393, 51 (2004) * Info * Using the Libxc library (v7.0.0). S. Lehtola, C. Steigemann, M. J.T. Oliveira, and M. A.L. Marques., SoftwareX 7, 1–5 (2018) * Info * Using the following algorithm for XC numerical integration. J. Kussmann, H. Laqua and C. Ochsenfeld, J. Chem. Theory Comput. 2021, 17, 1512-1521 * Info * Molecular grid with 132356 points generated in 0.07 sec. * Info * Overlap matrix computed in 0.00 sec. * Info * Kinetic energy matrix computed in 0.00 sec. * Info * Nuclear potential matrix computed in 0.00 sec. * Info * Orthogonalization matrix computed in 0.00 sec. * Info * Starting Reduced Basis SCF calculation... * Info * ...done. SCF energy in reduced basis set: -191.654242776885 a.u. Time: 0.09 sec. * Info * Overlap matrix computed in 0.00 sec. * Info * Kinetic energy matrix computed in 0.00 sec. * Info * Nuclear potential matrix computed in 0.00 sec. * Info * Orthogonalization matrix computed in 0.00 sec. Iter. | Kohn-Sham Energy | Energy Change | Gradient Norm | Max. Gradient | Density Change -------------------------------------------------------------------------------------------- 1 -192.856263692935 0.0000000000 0.28490061 0.02675610 0.00000000 2 -192.862206207069 -0.0059425141 0.17275326 0.01520630 0.14881352 3 -192.865288614543 -0.0030824075 0.04835010 0.00278319 0.05381084 4 -192.865483675976 -0.0001950614 0.01498776 0.00104902 0.01519488 5 -192.865505600877 -0.0000219249 0.00172532 0.00008321 0.00558951 6 -192.865506002817 -0.0000004019 0.00072483 0.00003531 0.00112103 7 -192.865506068335 -0.0000000655 0.00012749 0.00000688 0.00029778 8 -192.865506071242 -0.0000000029 0.00002989 0.00000164 0.00010895 9 -192.865506071376 -0.0000000001 0.00001065 0.00000067 0.00002169 10 -192.865506071392 -0.0000000000 0.00000155 0.00000007 0.00000526 11 -192.865506071393 -0.0000000000 0.00000027 0.00000001 0.00000160 * Info * Checkpoint written to file: methoxirane-ord_scf.h5 * Info * SCF results written to file: methoxirane-ord.h5 *** SCF converged in 11 iterations. Time: 1.59 sec. Spin-Restricted Kohn-Sham: -------------------------- Total Energy : -192.8655060714 a.u. Electronic Energy : -316.9543080643 a.u. Nuclear Repulsion Energy : 124.0888019929 a.u. ------------------------------------ Gradient Norm : 0.0000002662 a.u. Ground State Information ------------------------ Charge of Molecule : 0.0 Multiplicity (2S+1) : 1 Magnetic Quantum Number (M_S) : 0.0 Spin Restricted Orbitals ------------------------ Molecular Orbital No. 12: -------------------------- Occupation: 2.000 Energy: -0.46980 a.u. ( 1 O 1p0 : -0.17) ( 2 C 1p+1: -0.15) ( 4 C 1p-1: -0.19) ( 4 C 1p0 : 0.33) ( 8 H 1s : -0.25) ( 10 H 1s : 0.27) Molecular Orbital No. 13: -------------------------- Occupation: 2.000 Energy: -0.44034 a.u. ( 1 O 1p-1: 0.17) ( 1 O 1p0 : -0.16) ( 2 C 1p0 : 0.24) ( 3 C 1p-1: -0.23) ( 3 C 1p0 : -0.21) ( 4 C 1p-1: 0.25) ( 4 C 1p0 : 0.16) ( 5 H 1s : -0.24) ( 6 H 1s : 0.15) Molecular Orbital No. 14: -------------------------- Occupation: 2.000 Energy: -0.43001 a.u. ( 1 O 1p-1: -0.29) ( 1 O 1p0 : 0.16) ( 1 O 2p-1: -0.17) ( 2 C 1p+1: 0.18) ( 3 C 1p+1: -0.19) ( 3 C 1p0 : -0.16) ( 4 C 1p+1: 0.23) ( 7 H 1s : -0.24) ( 8 H 1s : -0.22) ( 9 H 1s : 0.20) Molecular Orbital No. 15: -------------------------- Occupation: 2.000 Energy: -0.36481 a.u. ( 1 O 1p+1: -0.35) ( 1 O 2p+1: -0.26) ( 2 C 1p+1: 0.31) ( 2 C 1p-1: -0.18) ( 3 C 1p+1: 0.21) ( 3 C 1p-1: 0.22) ( 3 C 1p0 : -0.20) ( 10 H 1s : 0.16) Molecular Orbital No. 16: -------------------------- Occupation: 2.000 Energy: -0.33076 a.u. ( 1 O 1p-1: 0.34) ( 1 O 1p0 : 0.48) ( 1 O 2p-1: 0.27) ( 1 O 2p0 : 0.36) Molecular Orbital No. 17: -------------------------- Occupation: 0.000 Energy: 0.11063 a.u. ( 2 C 3s : -0.90) ( 2 C 2p-1: -0.26) ( 2 C 2p0 : 0.30) ( 3 C 3s : -0.49) ( 3 C 2p-1: -0.25) ( 3 C 2p0 : -0.43) ( 4 C 3s : -2.16) ( 4 C 2p-1: 0.29) ( 5 H 2s : 0.72) ( 6 H 2s : 0.70) ( 7 H 2s : 0.86) ( 8 H 2s : 0.85) ( 9 H 2s : 0.98) ( 10 H 2s : 0.96) Molecular Orbital No. 18: -------------------------- Occupation: 0.000 Energy: 0.13597 a.u. ( 2 C 3s : -0.18) ( 2 C 1p0 : 0.17) ( 2 C 2p-1: 0.40) ( 2 C 2p0 : 0.46) ( 3 C 3s : 1.28) ( 3 C 1p0 : 0.16) ( 3 C 2p+1: 0.35) ( 3 C 2p0 : 0.38) ( 4 C 3s : -1.26) ( 4 C 2p0 : 0.30) ( 5 H 2s : 0.87) ( 6 H 2s : -0.77) ( 7 H 2s : -1.43) ( 8 H 2s : 1.12) ( 9 H 2s : 0.20) Molecular Orbital No. 19: -------------------------- Occupation: 0.000 Energy: 0.14024 a.u. ( 2 C 2s : -0.18) ( 2 C 3s : -2.23) ( 2 C 2p+1: -0.28) ( 2 C 2p-1: -0.17) ( 3 C 3s : 0.25) ( 3 C 2p-1: 0.57) ( 4 C 3s : 1.60) ( 4 C 2p+1: 0.32) ( 4 C 2p0 : 0.21) ( 5 H 2s : 1.17) ( 6 H 2s : 1.28) ( 9 H 2s : -1.14) ( 10 H 2s : -0.61) Molecular Orbital No. 20: -------------------------- Occupation: 0.000 Energy: 0.15157 a.u. ( 1 O 3s : 0.31) ( 1 O 1p-1: 0.23) ( 1 O 1p0 : -0.18) ( 1 O 2p-1: 0.27) ( 1 O 2p0 : -0.23) ( 2 C 1p+1: 0.34) ( 2 C 2p+1: 0.75) ( 2 C 2p-1: -0.37) ( 2 C 2p0 : 0.23) ( 3 C 3s : -1.24) ( 3 C 1p+1: -0.22) ( 3 C 1p0 : 0.16) ( 3 C 2p+1: -0.26) ( 3 C 2p-1: -0.26) ( 3 C 2p0 : 0.38) ( 4 C 3s : 0.92) ( 4 C 2p+1: -0.24) ( 4 C 2p0 : 0.41) ( 5 H 2s : 0.43) ( 7 H 2s : 0.22) ( 9 H 2s : 0.21) ( 10 H 2s : -1.14) Molecular Orbital No. 21: -------------------------- Occupation: 0.000 Energy: 0.17672 a.u. ( 1 O 3s : 0.75) ( 1 O 1p+1: 0.23) ( 1 O 2p+1: 0.39) ( 2 C 3s : 0.49) ( 2 C 2p+1: 0.59) ( 2 C 2p0 : -0.22) ( 3 C 3s : -0.80) ( 3 C 2p+1: 0.21) ( 3 C 2p-1: -0.40) ( 4 C 1p+1: 0.23) ( 4 C 2p+1: 0.83) ( 4 C 2p-1: 0.26) ( 5 H 2s : -0.39) ( 6 H 2s : -0.27) ( 7 H 2s : 0.41) ( 8 H 2s : 0.51) ( 9 H 2s : -1.31) ( 10 H 2s : 0.90) Ground State Dipole Moment ---------------------------- X : 0.788738 a.u. 2.004772 Debye Y : -0.045025 a.u. -0.114443 Debye Z : -0.210157 a.u. -0.534165 Debye Total : 0.817497 a.u. 2.077869 Debye Complex Response Solver Setup =============================== Number of Frequencies : 61 Max. Number of Iterations : 150 Convergence Threshold : 1.0e-04 ERI Screening Threshold : 1.0e-12 Exchange-Correlation Functional : CAM-B3LYP Molecular Grid Level : 4 * Info * Using the CAM-B3LYP functional. T. Yanai, D. P. Tew, and N. C. Handy., Chem. Phys. Lett. 393, 51 (2004) * Info * Using the Libxc library (v7.0.0). S. Lehtola, C. Steigemann, M. J.T. Oliveira, and M. A.L. Marques., SoftwareX 7, 1–5 (2018) * Info * Using the following algorithm for XC numerical integration. J. Kussmann, H. Laqua and C. Ochsenfeld, J. Chem. Theory Comput. 2021, 17, 1512-1521 * Info * Molecular grid with 132356 points generated in 0.06 sec. * Info * Processing 12 Fock builds... * Info * 12 gerade trial vectors in reduced space * Info * 12 ungerade trial vectors in reduced space * Info * 9.21 MB of memory used for subspace procedure on the master node * Info * 107.27 GB of memory available for the solver on the master node *** Iteration: 1 * Residuals (Max,Min): 3.06e-01 and 1.58e-01 Operator: magnetic dipole (xyz) <>_0.2000 : 108.49488137 0.48699922j Residual Norm: 0.16136781 <>_0.2025 : 108.76510463 0.49882127j Residual Norm: 0.16221688 <>_0.2050 : 109.04190094 0.51100467j Residual Norm: 0.16307761 <>_0.2075 : 109.32547311 0.52356954j Residual Norm: 0.16394985 <>_0.2100 : 109.61603534 0.53653756j Residual Norm: 0.16483344 <>_0.2125 : 109.91381404 0.54993214j Residual Norm: 0.16572818 <>_0.2150 : 110.21904889 0.56377860j Residual Norm: 0.16663383 <>_0.2175 : 110.53199390 0.57810442j Residual Norm: 0.16755011 <>_0.2200 : 110.85291863 0.59293942j Residual Norm: 0.16847671 <>_0.2225 : 111.18210952 0.60831607j Residual Norm: 0.16941323 <>_0.2250 : 111.51987145 0.62426983j Residual Norm: 0.17035926 <>_0.2275 : 111.86652940 0.64083946j Residual Norm: 0.17131428 <>_0.2300 : 112.22243032 0.65806748j Residual Norm: 0.17227772 <>_0.2325 : 112.58794536 0.67600066j Residual Norm: 0.17324892 <>_0.2350 : 112.96347220 0.69469056j Residual Norm: 0.17422713 <>_0.2375 : 113.34943787 0.71419422j Residual Norm: 0.17521146 <>_0.2400 : 113.74630183 0.73457492j Residual Norm: 0.17620092 <>_0.2425 : 114.15455959 0.75590312j Residual Norm: 0.17719437 <>_0.2450 : 114.57474681 0.77825755j Residual Norm: 0.17819050 <>_0.2475 : 115.00744402 0.80172649j Residual Norm: 0.17918782 <>_0.2500 : 115.45328211 0.82640935j Residual Norm: 0.18018459 <>_0.2525 : 115.91294874 0.85241852j Residual Norm: 0.18117884 <>_0.2550 : 116.38719577 0.87988167j Residual Norm: 0.18216832 <>_0.2575 : 116.87684804 0.90894452j Residual Norm: 0.18315040 <>_0.2600 : 117.38281373 0.93977422j Residual Norm: 0.18412209 <>_0.2625 : 117.90609669 0.97256359j Residual Norm: 0.18507991 <>_0.2650 : 118.44781115 1.00753633j Residual Norm: 0.18601986 <>_0.2675 : 119.00919949 1.04495364j Residual Norm: 0.18693728 <>_0.2700 : 119.59165377 1.08512251j Residual Norm: 0.18782678 <>_0.2725 : 120.19674195 1.12840641j Residual Norm: 0.18868208 <>_0.2750 : 120.82624035 1.17523902j Residual Norm: 0.18949585 <>_0.2775 : 121.48217376 1.22614212j Residual Norm: 0.19025951 <>_0.2800 : 122.16686584 1.28174927j Residual Norm: 0.19096302 <>_0.2825 : 122.88300287 1.34283728j Residual Norm: 0.19159456 <>_0.2850 : 123.63371512 1.41036884j Residual Norm: 0.19214020 <>_0.2875 : 124.42268220 1.48555094j Residual Norm: 0.19258351 <>_0.2900 : 125.25427064 1.56991623j Residual Norm: 0.19290504 <>_0.2925 : 126.13371623 1.66543824j Residual Norm: 0.19308175 <>_0.2950 : 127.06736869 1.77469753j Residual Norm: 0.19308636 <>_0.2975 : 128.06302489 1.90112638j Residual Norm: 0.19288661 <>_0.3000 : 129.13038954 2.04937724j Residual Norm: 0.19244448 <>_0.3025 : 130.28172235 2.22589184j Residual Norm: 0.19171548 <>_0.3050 : 131.53276210 2.43980525j Residual Norm: 0.19064824 <>_0.3075 : 132.90406692 2.70442883j Residual Norm: 0.18918473 <>_0.3100 : 134.42298461 3.03977173j Residual Norm: 0.18726192 <>_0.3125 : 136.12657008 3.47700804j Residual Norm: 0.18481623 <>_0.3150 : 138.06586578 4.06676924j Residual Norm: 0.18179296 <>_0.3175 : 140.31184776 4.89537424j Residual Norm: 0.17816473 <>_0.3200 : 142.96201928 6.11851420j Residual Norm: 0.17396415 <>_0.3225 : 146.13952083 8.03552424j Residual Norm: 0.16933763 <>_0.3250 : 149.94195174 11.26085789j Residual Norm: 0.16462311 <>_0.3275 : 154.12889911 17.10482916j Residual Norm: 0.16043829 <>_0.3300 : 156.60455208 28.00750825j Residual Norm: 0.15772340 <>_0.3325 : 149.07257380 43.96501476j Residual Norm: 0.15762441 <>_0.3350 : 126.75045169 47.45021295j Residual Norm: 0.16111063 <>_0.3375 : 114.58798162 32.65623680j Residual Norm: 0.16842580 <>_0.3400 : 115.83809675 20.38680710j Residual Norm: 0.17873903 <>_0.3425 : 120.42392002 13.99472572j Residual Norm: 0.19022912 <>_0.3450 : 125.02939956 11.05011784j Residual Norm: 0.20038169 <>_0.3475 : 128.89626007 10.19104030j Residual Norm: 0.20661006 <>_0.3500 : 131.21049218 10.48085998j Residual Norm: 0.20979255 <>_0.2000 : 71.25810011 0.19558959j Residual Norm: 0.22715807 <>_0.2025 : 71.36644182 0.19950995j Residual Norm: 0.22913601 <>_0.2050 : 71.47695444 0.20351023j Residual Norm: 0.23111781 <>_0.2075 : 71.58968259 0.20759365j Residual Norm: 0.23310307 <>_0.2100 : 71.70467272 0.21176365j Residual Norm: 0.23509135 <>_0.2125 : 71.82197319 0.21602382j Residual Norm: 0.23708221 <>_0.2150 : 71.94163437 0.22037797j Residual Norm: 0.23907519 <>_0.2175 : 72.06370881 0.22483014j Residual Norm: 0.24106982 <>_0.2200 : 72.18825128 0.22938458j Residual Norm: 0.24306561 <>_0.2225 : 72.31531896 0.23404581j Residual Norm: 0.24506203 <>_0.2250 : 72.44497159 0.23881863j Residual Norm: 0.24705856 <>_0.2275 : 72.57727157 0.24370812j Residual Norm: 0.24905463 <>_0.2300 : 72.71228419 0.24871972j Residual Norm: 0.25104965 <>_0.2325 : 72.85007779 0.25385917j Residual Norm: 0.25304299 <>_0.2350 : 72.99072394 0.25913265j Residual Norm: 0.25503399 <>_0.2375 : 73.13429771 0.26454674j Residual Norm: 0.25702194 <>_0.2400 : 73.28087785 0.27010847j Residual Norm: 0.25900609 <>_0.2425 : 73.43054710 0.27582539j Residual Norm: 0.26098565 <>_0.2450 : 73.58339245 0.28170562j Residual Norm: 0.26295975 <>_0.2475 : 73.73950547 0.28775787j Residual Norm: 0.26492746 <>_0.2500 : 73.89898266 0.29399157j Residual Norm: 0.26688779 <>_0.2525 : 74.06192583 0.30041689j Residual Norm: 0.26883965 <>_0.2550 : 74.22844258 0.30704484j Residual Norm: 0.27078186 <>_0.2575 : 74.39864669 0.31388741j Residual Norm: 0.27271314 <>_0.2600 : 74.57265877 0.32095763j Residual Norm: 0.27463208 <>_0.2625 : 74.75060679 0.32826976j Residual Norm: 0.27653714 <>_0.2650 : 74.93262680 0.33583941j Residual Norm: 0.27842660 <>_0.2675 : 75.11886373 0.34368377j Residual Norm: 0.28029859 <>_0.2700 : 75.30947225 0.35182182j Residual Norm: 0.28215098 <>_0.2725 : 75.50461780 0.36027459j Residual Norm: 0.28398144 <>_0.2750 : 75.70447781 0.36906552j Residual Norm: 0.28578730 <>_0.2775 : 75.90924301 0.37822089j Residual Norm: 0.28756558 <>_0.2800 : 76.11911911 0.38777024j Residual Norm: 0.28931289 <>_0.2825 : 76.33432862 0.39774710j Residual Norm: 0.29102532 <>_0.2850 : 76.55511318 0.40818972j Residual Norm: 0.29269841 <>_0.2875 : 76.78173621 0.41914211j Residual Norm: 0.29432696 <>_0.2900 : 77.01448622 0.43065537j Residual Norm: 0.29590489 <>_0.2925 : 77.25368084 0.44278944j Residual Norm: 0.29742501 <>_0.2950 : 77.49967180 0.45561540j Residual Norm: 0.29887874 <>_0.2975 : 77.75285127 0.46921879j Residual Norm: 0.30025572 <>_0.3000 : 78.01365988 0.48370402j Residual Norm: 0.30154325 <>_0.3025 : 78.28259720 0.49920099j Residual Norm: 0.30272552 <>_0.3050 : 78.56023556 0.51587470j Residual Norm: 0.30378246 <>_0.3075 : 78.84723873 0.53394009j Residual Norm: 0.30468808 <>_0.3100 : 79.14438742 0.55368584j Residual Norm: 0.30540779 <>_0.3125 : 79.45261496 0.57551384j Residual Norm: 0.30589412 <>_0.3150 : 79.77305709 0.60000892j Residual Norm: 0.30607952 <>_0.3175 : 80.10712007 0.62806859j Residual Norm: 0.30586359 <>_0.3200 : 80.45656306 0.66116166j Residual Norm: 0.30508963 <>_0.3225 : 80.82354379 0.70187945j Residual Norm: 0.30350002 <>_0.3250 : 81.21034182 0.75517714j Residual Norm: 0.30065446 <>_0.3275 : 81.61732971 0.83109044j Residual Norm: 0.29582551 <>_0.3300 : 82.03276601 0.94790191j Residual Norm: 0.28825753 <>_0.3325 : 82.40335293 1.10812273j Residual Norm: 0.28001264 <>_0.3350 : 82.70083491 1.19629197j Residual Norm: 0.27995922 <>_0.3375 : 83.10127454 1.18006179j Residual Norm: 0.28619739 <>_0.3400 : 83.63399026 1.21508407j Residual Norm: 0.28758125 <>_0.3425 : 84.23622263 1.35171336j Residual Norm: 0.28250969 <>_0.3450 : 84.87531001 1.63049922j Residual Norm: 0.27191103 <>_0.3475 : 85.44966324 2.13914078j Residual Norm: 0.25729423 <>_0.3500 : 85.61719094 2.80667431j Residual Norm: 0.24518516 <>_0.2000 : 48.28459985 0.15474196j Residual Norm: 0.22298888 <>_0.2025 : 48.37035215 0.15800691j Residual Norm: 0.22493022 <>_0.2050 : 48.45791444 0.16134731j Residual Norm: 0.22687157 <>_0.2075 : 48.54732890 0.16476657j Residual Norm: 0.22881234 <>_0.2100 : 48.63863965 0.16826829j Residual Norm: 0.23075192 <>_0.2125 : 48.73189283 0.17185631j Residual Norm: 0.23268968 <>_0.2150 : 48.82713675 0.17553472j Residual Norm: 0.23462495 <>_0.2175 : 48.92442202 0.17930788j Residual Norm: 0.23655704 <>_0.2200 : 49.02380169 0.18318045j Residual Norm: 0.23848522 <>_0.2225 : 49.12533146 0.18715739j Residual Norm: 0.24040871 <>_0.2250 : 49.22906981 0.19124403j Residual Norm: 0.24232671 <>_0.2275 : 49.33507824 0.19544608j Residual Norm: 0.24423833 <>_0.2300 : 49.44342146 0.19976969j Residual Norm: 0.24614266 <>_0.2325 : 49.55416767 0.20422146j Residual Norm: 0.24803872 <>_0.2350 : 49.66738877 0.20880851j Residual Norm: 0.24992546 <>_0.2375 : 49.78316071 0.21353854j Residual Norm: 0.25180174 <>_0.2400 : 49.90156379 0.21841987j Residual Norm: 0.25366635 <>_0.2425 : 50.02268301 0.22346156j Residual Norm: 0.25551798 <>_0.2450 : 50.14660852 0.22867344j Residual Norm: 0.25735522 <>_0.2475 : 50.27343601 0.23406622j Residual Norm: 0.25917651 <>_0.2500 : 50.40326727 0.23965164j Residual Norm: 0.26098018 <>_0.2525 : 50.53621072 0.24544253j Residual Norm: 0.26276440 <>_0.2550 : 50.67238211 0.25145303j Residual Norm: 0.26452716 <>_0.2575 : 50.81190516 0.25769871j Residual Norm: 0.26626624 <>_0.2600 : 50.95491250 0.26419681j Residual Norm: 0.26797921 <>_0.2625 : 51.10154653 0.27096647j Residual Norm: 0.26966336 <>_0.2650 : 51.25196056 0.27802904j Residual Norm: 0.27131568 <>_0.2675 : 51.40632004 0.28540840j Residual Norm: 0.27293282 <>_0.2700 : 51.56480406 0.29313141j Residual Norm: 0.27451102 <>_0.2725 : 51.72760700 0.30122841j Residual Norm: 0.27604603 <>_0.2750 : 51.89494059 0.30973388j Residual Norm: 0.27753306 <>_0.2775 : 52.06703622 0.31868716j Residual Norm: 0.27896665 <>_0.2800 : 52.24414776 0.32813349j Residual Norm: 0.28034055 <>_0.2825 : 52.42655493 0.33812517j Residual Norm: 0.28164757 <>_0.2850 : 52.61456736 0.34872319j Residual Norm: 0.28287937 <>_0.2875 : 52.80852956 0.35999918j Residual Norm: 0.28402624 <>_0.2900 : 53.00882695 0.37203808j Residual Norm: 0.28507673 <>_0.2925 : 53.21589350 0.38494164j Residual Norm: 0.28601724 <>_0.2950 : 53.43022120 0.39883310j Residual Norm: 0.28683147 <>_0.2975 : 53.65237223 0.41386368j Residual Norm: 0.28749965 <>_0.3000 : 53.88299457 0.43022173j Residual Norm: 0.28799750 <>_0.3025 : 54.12284261 0.44814579j Residual Norm: 0.28829473 <>_0.3050 : 54.37280440 0.46794409j Residual Norm: 0.28835294 <>_0.3075 : 54.63393880 0.49002424j Residual Norm: 0.28812250 <>_0.3100 : 54.90752651 0.51494056j Residual Norm: 0.28753777 <>_0.3125 : 55.19514139 0.54347259j Residual Norm: 0.28650973 <>_0.3150 : 55.49875065 0.57676221j Residual Norm: 0.28491390 <>_0.3175 : 55.82085231 0.61656782j Residual Norm: 0.28257062 <>_0.3200 : 56.16464380 0.66576690j Residual Norm: 0.27921197 <>_0.3225 : 56.53412691 0.72942105j Residual Norm: 0.27442936 <>_0.3250 : 56.93361114 0.81716222j Residual Norm: 0.26761257 <>_0.3275 : 57.36391024 0.94839917j Residual Norm: 0.25802666 <>_0.3300 : 57.80306048 1.15842163j Residual Norm: 0.24591353 <>_0.3325 : 58.15061361 1.45307378j Residual Norm: 0.23720787 <>_0.3350 : 58.35398355 1.61544317j Residual Norm: 0.24373954 <>_0.3375 : 58.74834361 1.58776376j Residual Norm: 0.25659164 <>_0.3400 : 59.39118641 1.67198304j Residual Norm: 0.25987385 <>_0.3425 : 60.16442262 1.97802413j Residual Norm: 0.25389421 <>_0.3450 : 60.99723041 2.61360306j Residual Norm: 0.24230818 <>_0.3475 : 61.63797244 3.79760343j Residual Norm: 0.22846629 <>_0.3500 : 61.24088385 5.35422553j Residual Norm: 0.21769361 * Info * Processing 16 Fock builds... * Info * 28 gerade trial vectors in reduced space * Info * 26 ungerade trial vectors in reduced space * Info * 9.75 MB of memory used for subspace procedure on the master node * Info * 107.25 GB of memory available for the solver on the master node *** Iteration: 2 * Residuals (Max,Min): 1.61e-01 and 3.80e-02 Operator: magnetic dipole (xyz) <>_0.2000 : 109.39764053 0.54200864j Residual Norm: 0.03795506 <>_0.2025 : 109.69861039 0.55619752j Residual Norm: 0.03847148 <>_0.2050 : 110.00748256 0.57088370j Residual Norm: 0.03899298 <>_0.2075 : 110.32453670 0.58609805j Residual Norm: 0.03951986 <>_0.2100 : 110.65006996 0.60187409j Residual Norm: 0.04005241 <>_0.2125 : 110.98439850 0.61824834j Residual Norm: 0.04059096 <>_0.2150 : 111.32785915 0.63526061j Residual Norm: 0.04113589 <>_0.2175 : 111.68081135 0.65295449j Residual Norm: 0.04168760 <>_0.2200 : 112.04363928 0.67137775j Residual Norm: 0.04224656 <>_0.2225 : 112.41675424 0.69058289j Residual Norm: 0.04281327 <>_0.2250 : 112.80059736 0.71062781j Residual Norm: 0.04338830 <>_0.2275 : 113.19564271 0.73157646j Residual Norm: 0.04397230 <>_0.2300 : 113.60240074 0.75349978j Residual Norm: 0.04456597 <>_0.2325 : 114.02142229 0.77647665j Residual Norm: 0.04517013 <>_0.2350 : 114.45330314 0.80059510j Residual Norm: 0.04578569 <>_0.2375 : 114.89868924 0.82595369j Residual Norm: 0.04641366 <>_0.2400 : 115.35828280 0.85266322j Residual Norm: 0.04705522 <>_0.2425 : 115.83284924 0.88084876j Residual Norm: 0.04771169 <>_0.2450 : 116.32322544 0.91065202j Residual Norm: 0.04838458 <>_0.2475 : 116.83032926 0.94223437j Residual Norm: 0.04907561 <>_0.2500 : 117.35517086 0.97578043j Residual Norm: 0.04978675 <>_0.2525 : 117.89886601 1.01150247j Residual Norm: 0.05052026 <>_0.2550 : 118.46265204 1.04964599j Residual Norm: 0.05127876 <>_0.2575 : 119.04790685 1.09049652j Residual Norm: 0.05206525 <>_0.2600 : 119.65617195 1.13438833j Residual Norm: 0.05288322 <>_0.2625 : 120.28918042 1.18171539j Residual Norm: 0.05373673 <>_0.2650 : 120.94889112 1.23294551j Residual Norm: 0.05463047 <>_0.2675 : 121.63753105 1.28863864j Residual Norm: 0.05556995 <>_0.2700 : 122.35764796 1.34947079j Residual Norm: 0.05656160 <>_0.2725 : 123.11217667 1.41626585j Residual Norm: 0.05761295 <>_0.2750 : 123.90452324 1.49003824j Residual Norm: 0.05873287 <>_0.2775 : 124.73867299 1.57205110j Residual Norm: 0.05993178 <>_0.2800 : 125.61933100 1.66389665j Residual Norm: 0.06122194 <>_0.2825 : 126.55210669 1.76760937j Residual Norm: 0.06261781 <>_0.2850 : 127.54376012 1.88582799j Residual Norm: 0.06413642 <>_0.2875 : 128.60253484 2.02203238j Residual Norm: 0.06579775 <>_0.2900 : 129.73861506 2.18089776j Residual Norm: 0.06762518 <>_0.2925 : 130.96476331 2.36883772j Residual Norm: 0.06964588 <>_0.2950 : 132.29722488 2.59486040j Residual Norm: 0.07189100 <>_0.2975 : 133.75703132 2.87196201j Residual Norm: 0.07439559 <>_0.3000 : 135.37190625 3.21947733j Residual Norm: 0.07719783 <>_0.3025 : 137.17907624 3.66720904j Residual Norm: 0.08033706 <>_0.3050 : 139.22939432 4.26302634j Residual Norm: 0.08384953 <>_0.3075 : 141.59312510 5.08760157j Residual Norm: 0.08776050 <>_0.3100 : 144.36670263 6.28471059j Residual Norm: 0.09207025 <>_0.3125 : 147.67398932 8.12745348j Residual Norm: 0.09673171 <>_0.3150 : 151.62721263 11.17027676j Residual Norm: 0.10162027 <>_0.3175 : 156.07511038 16.58975756j Residual Norm: 0.10651694 <>_0.3200 : 159.35494567 26.64024631j Residual Norm: 0.11122506 <>_0.3225 : 154.41251392 42.09547820j Residual Norm: 0.11632913 <>_0.3250 : 134.86825101 48.84917454j Residual Norm: 0.12490560 <>_0.3275 : 120.59525720 37.36879478j Residual Norm: 0.13608474 <>_0.3300 : 119.93930491 24.52339610j Residual Norm: 0.13898963 <>_0.3325 : 124.75892224 17.28255395j Residual Norm: 0.13339775 <>_0.3350 : 130.39046041 14.25315645j Residual Norm: 0.12272260 <>_0.3375 : 135.59226913 14.02295794j Residual Norm: 0.10948350 <>_0.3400 : 139.23917595 15.90939445j Residual Norm: 0.09975410 <>_0.3425 : 140.37280145 17.27394282j Residual Norm: 0.10182531 <>_0.3450 : 142.77918235 16.53833499j Residual Norm: 0.10875231 <>_0.3475 : 147.71210168 17.58267082j Residual Norm: 0.10987153 <>_0.3500 : 152.65264155 22.59068371j Residual Norm: 0.10689954 <>_0.2000 : 72.01334455 0.23914476j Residual Norm: 0.04003469 <>_0.2025 : 72.14594427 0.24452367j Residual Norm: 0.04062899 <>_0.2050 : 72.28153007 0.25004599j Residual Norm: 0.04123171 <>_0.2075 : 72.42018231 0.25571900j Residual Norm: 0.04184331 <>_0.2100 : 72.56198547 0.26155046j Residual Norm: 0.04246428 <>_0.2125 : 72.70702838 0.26754871j Residual Norm: 0.04309515 <>_0.2150 : 72.85540459 0.27372272j Residual Norm: 0.04373652 <>_0.2175 : 73.00721272 0.28008211j Residual Norm: 0.04438900 <>_0.2200 : 73.16255681 0.28663728j Residual Norm: 0.04505329 <>_0.2225 : 73.32154679 0.29339944j Residual Norm: 0.04573015 <>_0.2250 : 73.48429892 0.30038072j Residual Norm: 0.04642038 <>_0.2275 : 73.65093635 0.30759428j Residual Norm: 0.04712489 <>_0.2300 : 73.82158964 0.31505443j Residual Norm: 0.04784466 <>_0.2325 : 73.99639749 0.32277675j Residual Norm: 0.04858076 <>_0.2350 : 74.17550741 0.33077825j Residual Norm: 0.04933439 <>_0.2375 : 74.35907658 0.33907757j Residual Norm: 0.05010685 <>_0.2400 : 74.54727274 0.34769518j Residual Norm: 0.05089959 <>_0.2425 : 74.74027526 0.35665361j Residual Norm: 0.05171420 <>_0.2450 : 74.93827633 0.36597778j Residual Norm: 0.05255246 <>_0.2475 : 75.14148228 0.37569532j Residual Norm: 0.05341634 <>_0.2500 : 75.35011518 0.38583696j Residual Norm: 0.05430805 <>_0.2525 : 75.56441461 0.39643709j Residual Norm: 0.05523003 <>_0.2550 : 75.78463972 0.40753425j Residual Norm: 0.05618506 <>_0.2575 : 76.01107165 0.41917195j Residual Norm: 0.05717625 <>_0.2600 : 76.24401638 0.43139948j Residual Norm: 0.05820710 <>_0.2625 : 76.48380799 0.44427301j Residual Norm: 0.05928161 <>_0.2650 : 76.73081266 0.45785694j Residual Norm: 0.06040431 <>_0.2675 : 76.98543338 0.47222559j Residual Norm: 0.06158038 <>_0.2700 : 77.24811560 0.48746536j Residual Norm: 0.06281580 <>_0.2725 : 77.51935417 0.50367748j Residual Norm: 0.06411746 <>_0.2750 : 77.79970181 0.52098161j Residual Norm: 0.06549335 <>_0.2775 : 78.08977960 0.53952057j Residual Norm: 0.06695286 <>_0.2800 : 78.39029017 0.55946673j Residual Norm: 0.06850699 <>_0.2825 : 78.70203441 0.58103062j Residual Norm: 0.07016882 <>_0.2850 : 79.02593297 0.60447290j Residual Norm: 0.07195399 <>_0.2875 : 79.36305430 0.63012136j Residual Norm: 0.07388135 <>_0.2900 : 79.71465178 0.65839529j Residual Norm: 0.07597386 <>_0.2925 : 80.08221375 0.68984179j Residual Norm: 0.07825978 <>_0.2950 : 80.46753204 0.72519077j Residual Norm: 0.08077422 <>_0.2975 : 80.87279764 0.76544120j Residual Norm: 0.08356137 <>_0.3000 : 81.30073661 0.81200093j Residual Norm: 0.08667737 <>_0.3025 : 81.75480617 0.86692177j Residual Norm: 0.09019430 <>_0.3050 : 82.23948082 0.93331252j Residual Norm: 0.09420530 <>_0.3075 : 82.76066709 1.01610006j Residual Norm: 0.09883076 <>_0.3100 : 83.32627663 1.12351044j Residual Norm: 0.10422397 <>_0.3125 : 83.94686988 1.27012913j Residual Norm: 0.11057080 <>_0.3150 : 84.63564709 1.48362635j Residual Norm: 0.11806570 <>_0.3175 : 85.40396379 1.82025030j Residual Norm: 0.12681430 <>_0.3200 : 86.23351626 2.39922264j Residual Norm: 0.13653675 <>_0.3225 : 86.94093537 3.44269986j Residual Norm: 0.14587992 <>_0.3250 : 86.78564384 4.96312169j Residual Norm: 0.15193619 <>_0.3275 : 85.30345929 5.39305637j Residual Norm: 0.15193046 <>_0.3300 : 84.75475365 4.14205241j Residual Norm: 0.14563383 <>_0.3325 : 85.49827653 3.11623362j Residual Norm: 0.13679232 <>_0.3350 : 86.61698424 2.64903613j Residual Norm: 0.12968481 <>_0.3375 : 87.81262968 2.52103060j Residual Norm: 0.12591425 <>_0.3400 : 89.03629551 2.59978192j Residual Norm: 0.12423539 <>_0.3425 : 90.29784503 2.79384007j Residual Norm: 0.12216776 <>_0.3450 : 91.70434737 3.07025142j Residual Norm: 0.12221616 <>_0.3475 : 93.33370829 3.51665777j Residual Norm: 0.12619116 <>_0.3500 : 95.23060362 4.22138099j Residual Norm: 0.13226890 <>_0.2000 : 48.77232089 0.18339050j Residual Norm: 0.04186444 <>_0.2025 : 48.87403438 0.18764152j Residual Norm: 0.04245850 <>_0.2050 : 48.97810930 0.19201286j Residual Norm: 0.04305894 <>_0.2075 : 49.08461314 0.19651093j Residual Norm: 0.04366613 <>_0.2100 : 49.19361699 0.20114264j Residual Norm: 0.04428044 <>_0.2125 : 49.30519584 0.20591544j Residual Norm: 0.04490229 <>_0.2150 : 49.41942890 0.21083735j Residual Norm: 0.04553216 <>_0.2175 : 49.53639993 0.21591707j Residual Norm: 0.04617054 <>_0.2200 : 49.65619758 0.22116403j Residual Norm: 0.04681798 <>_0.2225 : 49.77891587 0.22658848j Residual Norm: 0.04747510 <>_0.2250 : 49.90465460 0.23220156j Residual Norm: 0.04814256 <>_0.2275 : 50.03351990 0.23801549j Residual Norm: 0.04882110 <>_0.2300 : 50.16562484 0.24404361j Residual Norm: 0.04951153 <>_0.2325 : 50.30109003 0.25030058j Residual Norm: 0.05021476 <>_0.2350 : 50.44004444 0.25680256j Residual Norm: 0.05093179 <>_0.2375 : 50.58262621 0.26356743j Residual Norm: 0.05166374 <>_0.2400 : 50.72898365 0.27061497j Residual Norm: 0.05241187 <>_0.2425 : 50.87927631 0.27796726j Residual Norm: 0.05317757 <>_0.2450 : 51.03367635 0.28564893j Residual Norm: 0.05396242 <>_0.2475 : 51.19236993 0.29368766j Residual Norm: 0.05476819 <>_0.2500 : 51.35555901 0.30211462j Residual Norm: 0.05559691 <>_0.2525 : 51.52346336 0.31096515j Residual Norm: 0.05645084 <>_0.2550 : 51.69632290 0.32027949j Residual Norm: 0.05733259 <>_0.2575 : 51.87440056 0.33010371j Residual Norm: 0.05824515 <>_0.2600 : 52.05798559 0.34049089j Residual Norm: 0.05919194 <>_0.2625 : 52.24739763 0.35150257j Residual Norm: 0.06017692 <>_0.2650 : 52.44299151 0.36321063j Residual Norm: 0.06120466 <>_0.2675 : 52.64516321 0.37569961j Residual Norm: 0.06228051 <>_0.2700 : 52.85435710 0.38906981j Residual Norm: 0.06341074 <>_0.2725 : 53.07107495 0.40344130j Residual Norm: 0.06460271 <>_0.2750 : 53.29588722 0.41895920j Residual Norm: 0.06586515 <>_0.2775 : 53.52944729 0.43580077j Residual Norm: 0.06720846 <>_0.2800 : 53.77250972 0.45418512j Residual Norm: 0.06864508 <>_0.2825 : 54.02595387 0.47438657j Residual Norm: 0.07019003 <>_0.2850 : 54.29081484 0.49675345j Residual Norm: 0.07186152 <>_0.2875 : 54.56832467 0.52173500j Residual Norm: 0.07368177 <>_0.2900 : 54.85996793 0.54992088j Residual Norm: 0.07567807 <>_0.2925 : 55.16755790 0.58210011j Residual Norm: 0.07788412 <>_0.2950 : 55.49334276 0.61935182j Residual Norm: 0.08034174 <>_0.2975 : 55.84015612 0.66318861j Residual Norm: 0.08310299 <>_0.3000 : 56.21163392 0.71579068j Residual Norm: 0.08623279 <>_0.3025 : 56.61253138 0.78040240j Residual Norm: 0.08981176 <>_0.3050 : 57.04919011 0.86203249j Residual Norm: 0.09393910 <>_0.3075 : 57.53022120 0.96874975j Residual Norm: 0.09873408 <>_0.3100 : 58.06745355 1.11421247j Residual Norm: 0.10433345 <>_0.3125 : 58.67699542 1.32290628j Residual Norm: 0.11087868 <>_0.3150 : 59.37916684 1.64167191j Residual Norm: 0.11848047 <>_0.3175 : 60.19074189 2.16628862j Residual Norm: 0.12713711 <>_0.3200 : 61.07714902 3.10055617j Residual Norm: 0.13656515 <>_0.3225 : 61.71983433 4.82529837j Residual Norm: 0.14590443 <>_0.3250 : 60.84063945 7.36191007j Residual Norm: 0.15373685 <>_0.3275 : 57.63290475 8.01227986j Residual Norm: 0.15900631 <>_0.3300 : 55.97831012 5.75539182j Residual Norm: 0.16070446 <>_0.3325 : 56.48730830 3.86587145j Residual Norm: 0.15863101 <>_0.3350 : 57.57442953 2.91081626j Residual Norm: 0.15387083 <>_0.3375 : 58.72351151 2.50252720j Residual Norm: 0.14789131 <>_0.3400 : 59.87001403 2.41347490j Residual Norm: 0.14166345 <>_0.3425 : 61.04525942 2.57165780j Residual Norm: 0.13528729 <>_0.3450 : 62.29378191 3.01848310j Residual Norm: 0.12871448 <>_0.3475 : 63.61044383 3.93867096j Residual Norm: 0.12167240 <>_0.3500 : 64.71983222 5.72686838j Residual Norm: 0.11324627 * Info * Processing 16 Fock builds... * Info * 44 gerade trial vectors in reduced space * Info * 42 ungerade trial vectors in reduced space * Info * 10.32 MB of memory used for subspace procedure on the master node * Info * 107.24 GB of memory available for the solver on the master node *** Iteration: 3 * Residuals (Max,Min): 7.21e-02 and 5.86e-03 Operator: magnetic dipole (xyz) <>_0.2000 : 109.47020956 0.54843591j Residual Norm: 0.00663044 <>_0.2025 : 109.77479155 0.56300893j Residual Norm: 0.00677683 <>_0.2050 : 110.08749317 0.57811117j Residual Norm: 0.00692837 <>_0.2075 : 110.40861228 0.59377705j Residual Norm: 0.00708546 <>_0.2100 : 110.73846624 0.61004419j Residual Norm: 0.00724856 <>_0.2125 : 111.07739378 0.62695377j Residual Norm: 0.00741818 <>_0.2150 : 111.42575699 0.64455104j Residual Norm: 0.00759487 <>_0.2175 : 111.78394365 0.66288578j Residual Norm: 0.00777926 <>_0.2200 : 112.15236988 0.68201299j Residual Norm: 0.00797203 <>_0.2225 : 112.53148303 0.70199359j Residual Norm: 0.00817397 <>_0.2250 : 112.92176516 0.72289527j Residual Norm: 0.00838593 <>_0.2275 : 113.32373686 0.74479356j Residual Norm: 0.00860888 <>_0.2300 : 113.73796178 0.76777299j Residual Norm: 0.00884392 <>_0.2325 : 114.16505175 0.79192857j Residual Norm: 0.00909226 <>_0.2350 : 114.60567284 0.81736757j Residual Norm: 0.00935529 <>_0.2375 : 115.06055237 0.84421162j Residual Norm: 0.00963457 <>_0.2400 : 115.53048714 0.87259930j Residual Norm: 0.00993188 <>_0.2425 : 116.01635318 0.90268936j Residual Norm: 0.01024923 <>_0.2450 : 116.51911734 0.93466469j Residual Norm: 0.01058895 <>_0.2475 : 117.03985112 0.96873724j Residual Norm: 0.01095366 <>_0.2500 : 117.57974735 1.00515425j Residual Norm: 0.01134640 <>_0.2525 : 118.14014046 1.04420622j Residual Norm: 0.01177067 <>_0.2550 : 118.72253124 1.08623705j Residual Norm: 0.01223051 <>_0.2575 : 119.32861742 1.13165731j Residual Norm: 0.01273063 <>_0.2600 : 119.96033176 1.18096164j Residual Norm: 0.01327650 <>_0.2625 : 120.61988998 1.23475189j Residual Norm: 0.01387453 <>_0.2650 : 121.30985164 1.29376836j Residual Norm: 0.01453227 <>_0.2675 : 122.03319859 1.35893269j Residual Norm: 0.01525863 <>_0.2700 : 122.79343695 1.43140751j Residual Norm: 0.01606418 <>_0.2725 : 123.59473184 1.51268112j Residual Norm: 0.01696156 <>_0.2750 : 124.44208763 1.60469012j Residual Norm: 0.01796590 <>_0.2775 : 125.34159298 1.71000097j Residual Norm: 0.01909545 <>_0.2800 : 126.30075929 1.83208562j Residual Norm: 0.02037229 <>_0.2825 : 127.32899590 1.97575195j Residual Norm: 0.02182329 <>_0.2850 : 128.43828863 2.14783752j Residual Norm: 0.02348124 <>_0.2875 : 129.64418303 2.35836879j Residual Norm: 0.02538615 <>_0.2900 : 130.96722338 2.62257916j Residual Norm: 0.02758672 <>_0.2925 : 132.43505193 2.96459071j Residual Norm: 0.03014160 <>_0.2950 : 134.08535092 3.42449867j Residual Norm: 0.03311960 <>_0.2975 : 135.96933039 4.07283778j Residual Norm: 0.03659694 <>_0.3000 : 138.15274687 5.04201539j Residual Norm: 0.04064656 <>_0.3025 : 140.69804514 6.59811716j Residual Norm: 0.04530852 <>_0.3050 : 143.54601719 9.30089102j Residual Norm: 0.05051754 <>_0.3075 : 145.92638576 14.21102321j Residual Norm: 0.05594374 <>_0.3100 : 144.54939063 21.62460219j Residual Norm: 0.06070246 <>_0.3125 : 136.87291279 24.72113982j Residual Norm: 0.06305180 <>_0.3150 : 133.15187830 20.37095422j Residual Norm: 0.06079691 <>_0.3175 : 135.27476620 18.23356922j Residual Norm: 0.05349291 <>_0.3200 : 136.87143136 20.92925139j Residual Norm: 0.04485307 <>_0.3225 : 132.57587003 23.86903992j Residual Norm: 0.04030859 <>_0.3250 : 127.83512125 19.44287971j Residual Norm: 0.04063522 <>_0.3275 : 129.18317317 13.74098330j Residual Norm: 0.04241314 <>_0.3300 : 133.01215069 10.68809095j Residual Norm: 0.04330338 <>_0.3325 : 137.25473569 9.55707110j Residual Norm: 0.04282758 <>_0.3350 : 141.52811330 9.68664528j Residual Norm: 0.04148397 <>_0.3375 : 145.77005755 10.81248777j Residual Norm: 0.04139116 <>_0.3400 : 150.25543281 12.87782014j Residual Norm: 0.04449644 <>_0.3425 : 155.23999464 16.95525335j Residual Norm: 0.04797577 <>_0.3450 : 159.10019132 25.08987105j Residual Norm: 0.05125922 <>_0.3475 : 155.52451719 37.31895769j Residual Norm: 0.05517880 <>_0.3500 : 140.70576694 40.42935910j Residual Norm: 0.05983320 <>_0.2000 : 72.04486229 0.24161652j Residual Norm: 0.00586431 <>_0.2025 : 72.17884701 0.24712131j Residual Norm: 0.00597975 <>_0.2050 : 72.31588884 0.25277872j Residual Norm: 0.00609829 <>_0.2075 : 72.45607336 0.25859696j Residual Norm: 0.00622012 <>_0.2100 : 72.59949081 0.26458486j Residual Norm: 0.00634551 <>_0.2125 : 72.74623642 0.27075199j Residual Norm: 0.00647471 <>_0.2150 : 72.89641081 0.27710865j Residual Norm: 0.00660803 <>_0.2175 : 73.05012045 0.28366606j Residual Norm: 0.00674579 <>_0.2200 : 73.20747816 0.29043640j Residual Norm: 0.00688836 <>_0.2225 : 73.36860363 0.29743293j Residual Norm: 0.00703616 <>_0.2250 : 73.53362410 0.30467017j Residual Norm: 0.00718965 <>_0.2275 : 73.70267503 0.31216403j Residual Norm: 0.00734935 <>_0.2300 : 73.87590092 0.31993200j Residual Norm: 0.00751584 <>_0.2325 : 74.05345619 0.32799340j Residual Norm: 0.00768980 <>_0.2350 : 74.23550624 0.33636961j Residual Norm: 0.00787197 <>_0.2375 : 74.42222864 0.34508443j Residual Norm: 0.00806321 <>_0.2400 : 74.61381450 0.35416441j Residual Norm: 0.00826450 <>_0.2425 : 74.81047005 0.36363937j Residual Norm: 0.00847697 <>_0.2450 : 75.01241852 0.37354291j Residual Norm: 0.00870191 <>_0.2475 : 75.21990229 0.38391314j Residual Norm: 0.00894081 <>_0.2500 : 75.43318550 0.39479353j Residual Norm: 0.00919542 <>_0.2525 : 75.65255710 0.40623397j Residual Norm: 0.00946775 <>_0.2550 : 75.87833453 0.41829215j Residual Norm: 0.00976018 <>_0.2575 : 76.11086820 0.43103531j Residual Norm: 0.01007551 <>_0.2600 : 76.35054692 0.44454249j Residual Norm: 0.01041706 <>_0.2625 : 76.59780465 0.45890748j Residual Norm: 0.01078879 <>_0.2650 : 76.85312891 0.47424284j Residual Norm: 0.01119546 <>_0.2675 : 77.11707137 0.49068518j Residual Norm: 0.01164286 <>_0.2700 : 77.39026145 0.50840264j Residual Norm: 0.01213804 <>_0.2725 : 77.67342400 0.52760522j Residual Norm: 0.01268972 <>_0.2750 : 77.96740249 0.54855973j Residual Norm: 0.01330879 <>_0.2775 : 78.27319018 0.57161176j Residual Norm: 0.01400900 <>_0.2800 : 78.59197261 0.59721880j Residual Norm: 0.01480795 <>_0.2825 : 78.92518645 0.62600189j Residual Norm: 0.01572849 <>_0.2850 : 79.27460280 0.65882854j Residual Norm: 0.01680077 <>_0.2875 : 79.64244669 0.69695140j Residual Norm: 0.01806523 <>_0.2900 : 80.03157070 0.74224981j Residual Norm: 0.01957700 <>_0.2925 : 80.44570634 0.79767157j Residual Norm: 0.02141249 <>_0.2950 : 80.88981312 0.86808613j Residual Norm: 0.02367887 <>_0.2975 : 81.37048372 0.96203446j Residual Norm: 0.02652679 <>_0.3000 : 81.89602242 1.09554890j Residual Norm: 0.03016324 <>_0.3025 : 82.47414137 1.30091674j Residual Norm: 0.03484819 <>_0.3050 : 83.09709170 1.64625019j Residual Norm: 0.04081356 <>_0.3075 : 83.66804113 2.26054278j Residual Norm: 0.04793601 <>_0.3100 : 83.77559814 3.17415968j Residual Norm: 0.05497899 <>_0.3125 : 83.10201832 3.52290757j Residual Norm: 0.05924347 <>_0.3150 : 82.93108317 2.88605681j Residual Norm: 0.05892763 <>_0.3175 : 83.53834755 2.40369128j Residual Norm: 0.05553321 <>_0.3200 : 84.31699598 2.33423132j Residual Norm: 0.05160167 <>_0.3225 : 84.95716940 2.43357596j Residual Norm: 0.04895573 <>_0.3250 : 85.63692081 2.39672634j Residual Norm: 0.04891178 <>_0.3275 : 86.59912079 2.43331706j Residual Norm: 0.05089710 <>_0.3300 : 87.74337011 2.72693273j Residual Norm: 0.05398784 <>_0.3325 : 88.98468023 3.37512310j Residual Norm: 0.05759684 <>_0.3350 : 90.10237669 4.54536045j Residual Norm: 0.06033668 <>_0.3375 : 90.50319090 5.97898453j Residual Norm: 0.05928725 <>_0.3400 : 90.71331843 6.58633242j Residual Norm: 0.05395607 <>_0.3425 : 92.07897873 7.40465457j Residual Norm: 0.05206684 <>_0.3450 : 93.66580022 10.06275054j Residual Norm: 0.05710578 <>_0.3475 : 92.94557781 14.84787649j Residual Norm: 0.06464056 <>_0.3500 : 87.69277119 17.87202809j Residual Norm: 0.07212209 <>_0.2000 : 48.79813427 0.18542329j Residual Norm: 0.00677715 <>_0.2025 : 48.90098669 0.18977720j Residual Norm: 0.00690629 <>_0.2050 : 49.00625859 0.19425890j Residual Norm: 0.00703856 <>_0.2075 : 49.11402167 0.19887558j Residual Norm: 0.00717416 <>_0.2100 : 49.22435172 0.20363501j Residual Norm: 0.00731334 <>_0.2125 : 49.33732893 0.20854562j Residual Norm: 0.00745636 <>_0.2150 : 49.45303827 0.21361659j Residual Norm: 0.00760350 <>_0.2175 : 49.57156987 0.21885792j Residual Norm: 0.00775511 <>_0.2200 : 49.69301958 0.22428052j Residual Norm: 0.00791154 <>_0.2225 : 49.81748938 0.22989637j Residual Norm: 0.00807321 <>_0.2250 : 49.94508811 0.23571865j Residual Norm: 0.00824058 <>_0.2275 : 50.07593206 0.24176188j Residual Norm: 0.00841419 <>_0.2300 : 50.21014576 0.24804217j Residual Norm: 0.00859463 <>_0.2325 : 50.34786294 0.25457740j Residual Norm: 0.00878257 <>_0.2350 : 50.48922748 0.26138757j Residual Norm: 0.00897882 <>_0.2375 : 50.63439467 0.26849508j Residual Norm: 0.00918426 <>_0.2400 : 50.78353254 0.27592520j Residual Norm: 0.00939994 <>_0.2425 : 50.93682356 0.28370653j Residual Norm: 0.00962707 <>_0.2450 : 51.09446650 0.29187169j Residual Norm: 0.00986706 <>_0.2475 : 51.25667878 0.30045805j Residual Norm: 0.01012156 <>_0.2500 : 51.42369916 0.30950876j Residual Norm: 0.01039254 <>_0.2525 : 51.59579106 0.31907399j Residual Norm: 0.01068230 <>_0.2550 : 51.77324660 0.32921250j Residual Norm: 0.01099360 <>_0.2575 : 51.95639147 0.33999381j Residual Norm: 0.01132975 <>_0.2600 : 52.14559112 0.35150082j Residual Norm: 0.01169473 <>_0.2625 : 52.34125836 0.36383355j Residual Norm: 0.01209338 <>_0.2650 : 52.54386310 0.37711401j Residual Norm: 0.01253160 <>_0.2675 : 52.75394474 0.39149293j Residual Norm: 0.01301666 <>_0.2700 : 52.97212838 0.40715917j Residual Norm: 0.01355754 <>_0.2725 : 53.19914606 0.42435310j Residual Norm: 0.01416547 <>_0.2750 : 53.43586524 0.44338600j Residual Norm: 0.01485454 <>_0.2775 : 53.68332748 0.46466893j Residual Norm: 0.01564261 <>_0.2800 : 53.94280186 0.48875669j Residual Norm: 0.01655247 <>_0.2825 : 54.21586008 0.51641682j Residual Norm: 0.01761347 <>_0.2850 : 54.50448391 0.54874157j Residual Norm: 0.01886367 <>_0.2875 : 54.81122107 0.58733589j Residual Norm: 0.02035277 <>_0.2900 : 55.13941382 0.63464714j Residual Norm: 0.02214599 <>_0.2925 : 55.49353235 0.69457064j Residual Norm: 0.02432891 <>_0.2950 : 55.87963998 0.77362325j Residual Norm: 0.02701289 <>_0.2975 : 56.30593142 0.88335640j Residual Norm: 0.03033887 <>_0.3000 : 56.78281328 1.04563305j Residual Norm: 0.03447256 <>_0.3025 : 57.31968055 1.30474697j Residual Norm: 0.03957239 <>_0.3050 : 57.90429589 1.75450365j Residual Norm: 0.04568618 <>_0.3075 : 58.40085252 2.57292029j Residual Norm: 0.05250732 <>_0.3100 : 58.23787186 3.80162242j Residual Norm: 0.05900123 <>_0.3125 : 56.97276452 4.24484689j Residual Norm: 0.06333527 <>_0.3150 : 56.37735159 3.32171270j Residual Norm: 0.06387268 <>_0.3175 : 56.82297093 2.61387277j Residual Norm: 0.06056573 <>_0.3200 : 57.44058352 2.48147720j Residual Norm: 0.05509006 <>_0.3225 : 57.74898124 2.53790234j Residual Norm: 0.05068774 <>_0.3250 : 58.04273471 2.26721083j Residual Norm: 0.04971837 <>_0.3275 : 58.71178183 1.99521939j Residual Norm: 0.05040864 <>_0.3300 : 59.56337630 1.95161446j Residual Norm: 0.05136244 <>_0.3325 : 60.48783276 2.12404460j Residual Norm: 0.05258619 <>_0.3350 : 61.43334020 2.53097225j Residual Norm: 0.05370808 <>_0.3375 : 62.28548993 3.13795860j Residual Norm: 0.05261099 <>_0.3400 : 63.18690526 3.78065603j Residual Norm: 0.04841455 <>_0.3425 : 64.41483231 4.90329147j Residual Norm: 0.04614303 <>_0.3450 : 65.42052904 7.27126745j Residual Norm: 0.04723156 <>_0.3475 : 64.28463873 10.95054156j Residual Norm: 0.04962999 <>_0.3500 : 59.71193626 12.19114309j Residual Norm: 0.05074435 * Info * Processing 18 Fock builds... * Info * 62 gerade trial vectors in reduced space * Info * 59 ungerade trial vectors in reduced space * Info * 10.95 MB of memory used for subspace procedure on the master node * Info * 107.20 GB of memory available for the solver on the master node *** Iteration: 4 * Residuals (Max,Min): 4.31e-02 and 7.06e-04 Operator: magnetic dipole (xyz) <>_0.2000 : 109.47195629 0.54865441j Residual Norm: 0.00103443 <>_0.2025 : 109.77666221 0.56324777j Residual Norm: 0.00106369 <>_0.2050 : 110.08949938 0.57837284j Residual Norm: 0.00109453 <>_0.2075 : 110.41076709 0.59406444j Residual Norm: 0.00112711 <>_0.2100 : 110.74078436 0.61036063j Residual Norm: 0.00116160 <>_0.2125 : 111.07989182 0.62730314j Residual Norm: 0.00119819 <>_0.2150 : 111.42845380 0.64493783j Residual Norm: 0.00123709 <>_0.2175 : 111.78686067 0.66331524j Residual Norm: 0.00127855 <>_0.2200 : 112.15553155 0.68249128j Residual Norm: 0.00132284 <>_0.2225 : 112.53491735 0.70252795j Residual Norm: 0.00137026 <>_0.2250 : 112.92550429 0.72349427j Residual Norm: 0.00142115 <>_0.2275 : 113.32781789 0.74546735j Residual Norm: 0.00147590 <>_0.2300 : 113.74242764 0.76853368j Residual Norm: 0.00153494 <>_0.2325 : 114.16995235 0.79279067j Residual Norm: 0.00159876 <>_0.2350 : 114.61106645 0.81834855j Residual Norm: 0.00166792 <>_0.2375 : 115.06650731 0.84533260j Residual Norm: 0.00174305 <>_0.2400 : 115.53708388 0.87388601j Residual Norm: 0.00182486 <>_0.2425 : 116.02368701 0.90417330j Residual Norm: 0.00191418 <>_0.2450 : 116.52730167 0.93638468j Residual Norm: 0.00201193 <>_0.2475 : 117.04902168 0.97074144j Residual Norm: 0.00211920 <>_0.2500 : 117.59006752 1.00750285j Residual Norm: 0.00223721 <>_0.2525 : 118.15180818 1.04697504j Residual Norm: 0.00236740 <>_0.2550 : 118.73578788 1.08952240j Residual Norm: 0.00251143 <>_0.2575 : 119.34375943 1.13558265j Residual Norm: 0.00267123 <>_0.2600 : 119.97772601 1.18568677j Residual Norm: 0.00284906 <>_0.2625 : 120.63999424 1.24048591j Residual Norm: 0.00304758 <>_0.2650 : 121.33324216 1.30078809j Residual Norm: 0.00326995 <>_0.2675 : 122.06060764 1.36760931j Residual Norm: 0.00351991 <>_0.2700 : 122.82580472 1.44224587j Residual Norm: 0.00380194 <>_0.2725 : 123.63327894 1.52637871j Residual Norm: 0.00412145 <>_0.2750 : 124.48841795 1.62222764j Residual Norm: 0.00448498 <>_0.2775 : 125.39784163 1.73278468j Residual Norm: 0.00490049 <>_0.2800 : 126.36980858 1.86217736j Residual Norm: 0.00537775 <>_0.2825 : 127.41479514 2.01625223j Residual Norm: 0.00592878 <>_0.2850 : 128.54633298 2.20354605j Residual Norm: 0.00656843 <>_0.2875 : 129.78223390 2.43696916j Residual Norm: 0.00731505 <>_0.2900 : 131.14637906 2.73686121j Residual Norm: 0.00819112 <>_0.2925 : 132.67124687 3.13683717j Residual Norm: 0.00922373 <>_0.2950 : 134.40101322 3.69564858j Residual Norm: 0.01044413 <>_0.2975 : 136.39305790 4.52279345j Residual Norm: 0.01188475 <>_0.3000 : 138.70581293 5.83684668j Residual Norm: 0.01357001 <>_0.3025 : 141.31269739 8.09749352j Residual Norm: 0.01549292 <>_0.3050 : 143.66141972 12.21029108j Residual Norm: 0.01756371 <>_0.3075 : 143.13693499 18.78412483j Residual Norm: 0.01951946 <>_0.3100 : 136.42365521 22.58681314j Residual Norm: 0.02083488 <>_0.3125 : 131.86533743 18.51756687j Residual Norm: 0.02081539 <>_0.3150 : 133.58492533 14.96396617j Residual Norm: 0.01907925 <>_0.3175 : 136.95225109 15.36974150j Residual Norm: 0.01613503 <>_0.3200 : 138.00417741 19.38773350j Residual Norm: 0.01341093 <>_0.3225 : 133.18231064 21.95805986j Residual Norm: 0.01239662 <>_0.3250 : 129.41552621 17.38299366j Residual Norm: 0.01303543 <>_0.3275 : 131.25368515 12.48912832j Residual Norm: 0.01406352 <>_0.3300 : 135.06108221 10.05646201j Residual Norm: 0.01471270 <>_0.3325 : 139.22466108 9.32047683j Residual Norm: 0.01488094 <>_0.3350 : 143.51135892 9.76374247j Residual Norm: 0.01502205 <>_0.3375 : 148.00860204 11.37821221j Residual Norm: 0.01636361 <>_0.3400 : 152.67944381 14.84011325j Residual Norm: 0.01896773 <>_0.3425 : 156.15430904 21.57573915j Residual Norm: 0.02248385 <>_0.3450 : 153.33895213 30.92423289j Residual Norm: 0.02688836 <>_0.3475 : 143.27792094 32.19512720j Residual Norm: 0.03149433 <>_0.3500 : 139.92993354 24.81127414j Residual Norm: 0.03571452 <>_0.2000 : 72.04541981 0.24167140j Residual Norm: 0.00070572 <>_0.2025 : 72.17943547 0.24718007j Residual Norm: 0.00072390 <>_0.2050 : 72.31651044 0.25284177j Residual Norm: 0.00074291 <>_0.2075 : 72.45673054 0.25866473j Residual Norm: 0.00076282 <>_0.2100 : 72.60018626 0.26465787j Residual Norm: 0.00078371 <>_0.2125 : 72.74697311 0.27083080j Residual Norm: 0.00080567 <>_0.2150 : 72.89719206 0.27719393j Residual Norm: 0.00082882 <>_0.2175 : 73.05094995 0.28375857j Residual Norm: 0.00085327 <>_0.2200 : 73.20836001 0.29053700j Residual Norm: 0.00087915 <>_0.2225 : 73.36954247 0.29754264j Residual Norm: 0.00090662 <>_0.2250 : 73.53462512 0.30479016j Residual Norm: 0.00093584 <>_0.2275 : 73.70374411 0.31229567j Residual Norm: 0.00096701 <>_0.2300 : 73.87704472 0.32007690j Residual Norm: 0.00100035 <>_0.2325 : 74.05468229 0.32815344j Residual Norm: 0.00103609 <>_0.2350 : 74.23682332 0.33654704j Residual Norm: 0.00107454 <>_0.2375 : 74.42364666 0.34528190j Residual Norm: 0.00111600 <>_0.2400 : 74.61534495 0.35438511j Residual Norm: 0.00116084 <>_0.2425 : 74.81212625 0.36388712j Residual Norm: 0.00120949 <>_0.2450 : 75.01421599 0.37382234j Residual Norm: 0.00126242 <>_0.2475 : 75.22185921 0.38422990j Residual Norm: 0.00132019 <>_0.2500 : 75.43532330 0.39515453j Residual Norm: 0.00138344 <>_0.2525 : 75.65490117 0.40664776j Residual Norm: 0.00145291 <>_0.2550 : 75.88091517 0.41876940j Residual Norm: 0.00152947 <>_0.2575 : 76.11372181 0.43158941j Residual Norm: 0.00161415 <>_0.2600 : 76.35371758 0.44519044j Residual Norm: 0.00170814 <>_0.2625 : 76.60134612 0.45967114j Residual Norm: 0.00181288 <>_0.2650 : 76.85710736 0.47515055j Residual Norm: 0.00193008 <>_0.2675 : 77.12156901 0.49177428j Residual Norm: 0.00206183 <>_0.2700 : 77.39538149 0.50972301j Residual Norm: 0.00221067 <>_0.2725 : 77.67929743 0.52922459j Residual Norm: 0.00237978 <>_0.2750 : 77.97419770 0.55057188j Residual Norm: 0.00257312 <>_0.2775 : 78.28112653 0.57414926j Residual Norm: 0.00279580 <>_0.2800 : 78.60134009 0.60047377j Residual Norm: 0.00305444 <>_0.2825 : 78.93637458 0.63026054j Residual Norm: 0.00335787 <>_0.2850 : 79.28814348 0.66453124j Residual Norm: 0.00371806 <>_0.2875 : 79.65907822 0.70480133j Residual Norm: 0.00415162 <>_0.2900 : 80.05233162 0.75341911j Residual Norm: 0.00468224 <>_0.2925 : 80.47206292 0.81421388j Residual Norm: 0.00534437 <>_0.2950 : 80.92378438 0.89381128j Residual Norm: 0.00618909 <>_0.2975 : 81.41452384 1.00447625j Residual Norm: 0.00729243 <>_0.3000 : 81.95144520 1.17059748j Residual Norm: 0.00876419 <>_0.3025 : 82.53215758 1.44337982j Residual Norm: 0.01074312 <>_0.3050 : 83.09519643 1.92355757j Residual Norm: 0.01332364 <>_0.3075 : 83.34743190 2.67743064j Residual Norm: 0.01629426 <>_0.3100 : 82.91713136 3.11303634j Residual Norm: 0.01879798 <>_0.3125 : 82.74263296 2.64736744j Residual Norm: 0.01990477 <>_0.3150 : 83.29530739 2.19820707j Residual Norm: 0.01983083 <>_0.3175 : 84.09864250 2.10236024j Residual Norm: 0.01940480 <>_0.3200 : 84.88559699 2.28828796j Residual Norm: 0.01914660 <>_0.3225 : 85.51628194 2.53524956j Residual Norm: 0.01967797 <>_0.3250 : 86.27177789 2.64729984j Residual Norm: 0.02163061 <>_0.3275 : 87.34359435 2.95623026j Residual Norm: 0.02440475 <>_0.3300 : 88.56385159 3.74266174j Residual Norm: 0.02741464 <>_0.3325 : 89.56342877 5.27683054j Residual Norm: 0.03013482 <>_0.3350 : 89.31136388 7.29546863j Residual Norm: 0.03139211 <>_0.3375 : 88.06963967 7.74547955j Residual Norm: 0.02987546 <>_0.3400 : 88.44428019 7.40036855j Residual Norm: 0.02712346 <>_0.3425 : 89.49918760 8.67544428j Residual Norm: 0.02783158 <>_0.3450 : 88.51382989 11.36464400j Residual Norm: 0.03271464 <>_0.3475 : 84.94366861 11.38544983j Residual Norm: 0.03846676 <>_0.3500 : 83.81744302 8.49118758j Residual Norm: 0.04314129 <>_0.2000 : 48.79864926 0.18547287j Residual Norm: 0.00078778 <>_0.2025 : 48.90152961 0.18983016j Residual Norm: 0.00080701 <>_0.2050 : 49.00683134 0.19431555j Residual Norm: 0.00082708 <>_0.2075 : 49.11462637 0.19893630j Residual Norm: 0.00084806 <>_0.2100 : 49.22499067 0.20370022j Residual Norm: 0.00087006 <>_0.2125 : 49.33800470 0.20861581j Residual Norm: 0.00089315 <>_0.2150 : 49.45375367 0.21369232j Residual Norm: 0.00091746 <>_0.2175 : 49.57232807 0.21893981j Residual Norm: 0.00094310 <>_0.2200 : 49.69382408 0.22436931j Residual Norm: 0.00097022 <>_0.2225 : 49.81834412 0.22999292j Residual Norm: 0.00099899 <>_0.2250 : 49.94599752 0.23582395j Residual Norm: 0.00102957 <>_0.2275 : 50.07690113 0.24187711j Residual Norm: 0.00106219 <>_0.2300 : 50.21118017 0.24816870j Residual Norm: 0.00109707 <>_0.2325 : 50.34896915 0.25471689j Residual Norm: 0.00113450 <>_0.2350 : 50.49041291 0.26154196j Residual Norm: 0.00117480 <>_0.2375 : 50.63566784 0.26866674j Residual Norm: 0.00121831 <>_0.2400 : 50.78490334 0.27611696j Residual Norm: 0.00126547 <>_0.2425 : 50.93830352 0.28392187j Residual Norm: 0.00131676 <>_0.2450 : 51.09606913 0.29211485j Residual Norm: 0.00137277 <>_0.2475 : 51.25842004 0.30073431j Residual Norm: 0.00143415 <>_0.2500 : 51.42559803 0.30982469j Residual Norm: 0.00150169 <>_0.2525 : 51.59787027 0.31943785j Residual Norm: 0.00157633 <>_0.2550 : 51.77553362 0.32963482j Residual Norm: 0.00165917 <>_0.2575 : 51.95891978 0.34048807j Residual Norm: 0.00175154 <>_0.2600 : 52.14840187 0.35208457j Residual Norm: 0.00185502 <>_0.2625 : 52.34440265 0.36452983j Residual Norm: 0.00197155 <>_0.2650 : 52.54740504 0.37795350j Residual Norm: 0.00210348 <>_0.2675 : 52.75796567 0.39251705j Residual Norm: 0.00225369 <>_0.2700 : 52.97673273 0.40842477j Residual Norm: 0.00242576 <>_0.2725 : 53.20446962 0.42593950j Residual Norm: 0.00262417 <>_0.2750 : 53.44208705 0.44540597j Residual Norm: 0.00285459 <>_0.2775 : 53.69068706 0.46728627j Residual Norm: 0.00312424 <>_0.2800 : 53.95162462 0.49221498j Residual Norm: 0.00344249 <>_0.2825 : 54.22659541 0.52108817j Residual Norm: 0.00382153 <>_0.2850 : 54.51776264 0.55521191j Residual Norm: 0.00427754 <>_0.2875 : 54.82794250 0.59656074j Residual Norm: 0.00483214 <>_0.2900 : 55.16087489 0.64824867j Residual Norm: 0.00551449 <>_0.2925 : 55.52160486 0.71543430j Residual Norm: 0.00636412 <>_0.2950 : 55.91694475 0.80716502j Residual Norm: 0.00743411 <>_0.2975 : 56.35566799 0.94037490j Residual Norm: 0.00879339 <>_0.3000 : 56.84651246 1.14902160j Residual Norm: 0.01052283 <>_0.3025 : 57.38442366 1.50481358j Residual Norm: 0.01269052 <>_0.3050 : 57.88049681 2.14926405j Residual Norm: 0.01527409 <>_0.3075 : 57.91797794 3.17501233j Residual Norm: 0.01800384 <>_0.3100 : 56.96832959 3.74435521j Residual Norm: 0.02024981 <>_0.3125 : 56.35298206 3.03215109j Residual Norm: 0.02132443 <>_0.3150 : 56.73115305 2.33427610j Residual Norm: 0.02108601 <>_0.3175 : 57.41570295 2.12677809j Residual Norm: 0.01994444 <>_0.3200 : 57.99327341 2.30139678j Residual Norm: 0.01854506 <>_0.3225 : 58.21473388 2.47492947j Residual Norm: 0.01809794 <>_0.3250 : 58.53148304 2.26593962j Residual Norm: 0.01946653 <>_0.3275 : 59.24755847 2.12294400j Residual Norm: 0.02175204 <>_0.3300 : 60.13135824 2.27339976j Residual Norm: 0.02428847 <>_0.3325 : 61.00292933 2.76077885j Residual Norm: 0.02671907 <>_0.3350 : 61.56955933 3.49985408j Residual Norm: 0.02773328 <>_0.3375 : 61.92510310 3.94183172j Residual Norm: 0.02577639 <>_0.3400 : 62.81618593 4.41776058j Residual Norm: 0.02337013 <>_0.3425 : 63.85276488 5.84178109j Residual Norm: 0.02397926 <>_0.3450 : 63.70928204 8.31456688j Residual Norm: 0.02667048 <>_0.3475 : 61.56281008 9.98911708j Residual Norm: 0.02831611 <>_0.3500 : 58.91551798 9.69906827j Residual Norm: 0.02761536 * Info * Processing 18 Fock builds... * Info * 78 gerade trial vectors in reduced space * Info * 77 ungerade trial vectors in reduced space * Info * 11.56 MB of memory used for subspace procedure on the master node * Info * 107.21 GB of memory available for the solver on the master node *** Iteration: 5 * Residuals (Max,Min): 1.27e-02 and 9.34e-05 Operator: magnetic dipole (xyz) <>_0.2000 : 109.47200381 0.54866088j Residual Norm: 0.00014184 <>_0.2025 : 109.77671342 0.56325491j Residual Norm: 0.00014692 <>_0.2050 : 110.08955465 0.57838074j Residual Norm: 0.00015233 <>_0.2075 : 110.41082685 0.59407320j Residual Norm: 0.00015809 <>_0.2100 : 110.74084911 0.61037038j Residual Norm: 0.00016421 <>_0.2125 : 111.07996213 0.62731402j Residual Norm: 0.00017074 <>_0.2150 : 111.42853031 0.64495002j Residual Norm: 0.00017770 <>_0.2175 : 111.78694414 0.66332894j Residual Norm: 0.00018513 <>_0.2200 : 112.15562284 0.68250673j Residual Norm: 0.00019309 <>_0.2225 : 112.53501747 0.70254544j Residual Norm: 0.00020161 <>_0.2250 : 112.92561441 0.72351416j Residual Norm: 0.00021077 <>_0.2275 : 113.32793938 0.74549005j Residual Norm: 0.00022062 <>_0.2300 : 113.74256213 0.76855970j Residual Norm: 0.00023125 <>_0.2325 : 114.17010175 0.79282065j Residual Norm: 0.00024273 <>_0.2350 : 114.61123303 0.81838323j Residual Norm: 0.00025518 <>_0.2375 : 115.06669377 0.84537293j Residual Norm: 0.00026870 <>_0.2400 : 115.53729349 0.87393315j Residual Norm: 0.00028343 <>_0.2425 : 116.02392369 0.90422872j Residual Norm: 0.00029951 <>_0.2450 : 116.52757017 0.93645020j Residual Norm: 0.00031712 <>_0.2475 : 117.04932781 0.97081937j Residual Norm: 0.00033647 <>_0.2500 : 117.59041842 1.00759616j Residual Norm: 0.00035778 <>_0.2525 : 118.15221268 1.04708750j Residual Norm: 0.00038132 <>_0.2550 : 118.73625696 1.08965895j Residual Norm: 0.00040742 <>_0.2575 : 119.34430690 1.13574973j Residual Norm: 0.00043644 <>_0.2600 : 119.97836933 1.18589291j Residual Norm: 0.00046882 <>_0.2625 : 120.64075569 1.24074251j Residual Norm: 0.00050508 <>_0.2650 : 121.33415044 1.30111061j Residual Norm: 0.00054585 <>_0.2675 : 122.06170010 1.36801898j Residual Norm: 0.00059186 <>_0.2700 : 122.82713049 1.44277223j Residual Norm: 0.00064402 <>_0.2725 : 123.63490336 1.52706362j Residual Norm: 0.00070340 <>_0.2750 : 124.49042903 1.62313146j Residual Norm: 0.00077134 <>_0.2775 : 125.40035949 1.73399627j Residual Norm: 0.00084948 <>_0.2800 : 126.37299951 1.86383060j Residual Norm: 0.00093982 <>_0.2825 : 127.41889270 2.01855426j Residual Norm: 0.00104488 <>_0.2850 : 128.55167007 2.20682727j Residual Norm: 0.00116779 <>_0.2875 : 129.78929118 2.44177546j Residual Norm: 0.00131246 <>_0.2900 : 131.15585593 2.74413233j Residual Norm: 0.00148376 <>_0.2925 : 132.68415383 3.14827019j Residual Norm: 0.00168764 <>_0.2950 : 134.41873783 3.71448281j Residual Norm: 0.00193112 <>_0.2975 : 136.41712552 4.55560335j Residual Norm: 0.00222181 <>_0.3000 : 138.73595392 5.89777023j Residual Norm: 0.00256609 <>_0.3025 : 141.33646272 8.21724668j Residual Norm: 0.00296435 <>_0.3050 : 143.60652560 12.43890559j Residual Norm: 0.00340034 <>_0.3075 : 142.77248130 19.03543974j Residual Norm: 0.00382204 <>_0.3100 : 135.88514889 22.33069628j Residual Norm: 0.00412261 <>_0.3125 : 131.78251337 18.04466456j Residual Norm: 0.00415948 <>_0.3150 : 133.71647699 14.67780971j Residual Norm: 0.00385289 <>_0.3175 : 137.09543179 15.22669205j Residual Norm: 0.00330315 <>_0.3200 : 138.09247536 19.30567914j Residual Norm: 0.00280441 <>_0.3225 : 133.24159393 21.82910507j Residual Norm: 0.00267433 <>_0.3250 : 129.55259500 17.24624661j Residual Norm: 0.00290153 <>_0.3275 : 131.42571716 12.41104320j Residual Norm: 0.00321519 <>_0.3300 : 135.23375372 10.02377734j Residual Norm: 0.00344809 <>_0.3325 : 139.39473168 9.32109260j Residual Norm: 0.00357258 <>_0.3350 : 143.68614840 9.80091948j Residual Norm: 0.00369601 <>_0.3375 : 148.19091863 11.49762965j Residual Norm: 0.00411519 <>_0.3400 : 152.77212947 15.14395978j Residual Norm: 0.00487179 <>_0.3425 : 155.74356878 22.07405940j Residual Norm: 0.00595175 <>_0.3450 : 151.88723846 30.47752267j Residual Norm: 0.00737218 <>_0.3475 : 143.17059848 29.73334085j Residual Norm: 0.00891975 <>_0.3500 : 142.02402176 23.04854443j Residual Norm: 0.01037192 <>_0.2000 : 72.04543060 0.24167269j Residual Norm: 0.00009344 <>_0.2025 : 72.17944699 0.24718148j Residual Norm: 0.00009656 <>_0.2050 : 72.31652276 0.25284330j Residual Norm: 0.00009992 <>_0.2075 : 72.45674372 0.25866640j Residual Norm: 0.00010351 <>_0.2100 : 72.60020039 0.26465970j Residual Norm: 0.00010736 <>_0.2125 : 72.74698829 0.27083282j Residual Norm: 0.00011146 <>_0.2150 : 72.89720838 0.27719615j Residual Norm: 0.00011583 <>_0.2175 : 73.05096753 0.28376102j Residual Norm: 0.00012050 <>_0.2200 : 73.20837899 0.29053972j Residual Norm: 0.00012547 <>_0.2225 : 73.36956300 0.29754567j Residual Norm: 0.00013077 <>_0.2250 : 73.53464738 0.30479354j Residual Norm: 0.00013643 <>_0.2275 : 73.70376830 0.31229946j Residual Norm: 0.00014249 <>_0.2300 : 73.87707107 0.32008116j Residual Norm: 0.00014898 <>_0.2325 : 74.05471108 0.32815826j Residual Norm: 0.00015594 <>_0.2350 : 74.23685486 0.33655251j Residual Norm: 0.00016344 <>_0.2375 : 74.42368133 0.34528813j Residual Norm: 0.00017152 <>_0.2400 : 74.61538319 0.35439225j Residual Norm: 0.00018026 <>_0.2425 : 74.81216858 0.36389533j Residual Norm: 0.00018974 <>_0.2450 : 75.01426302 0.37383185j Residual Norm: 0.00020005 <>_0.2475 : 75.22191169 0.38424095j Residual Norm: 0.00021128 <>_0.2500 : 75.43538212 0.39516746j Residual Norm: 0.00022357 <>_0.2525 : 75.65496740 0.40666298j Residual Norm: 0.00023706 <>_0.2550 : 75.88099014 0.41878742j Residual Norm: 0.00025191 <>_0.2575 : 76.11380712 0.43161089j Residual Norm: 0.00026831 <>_0.2600 : 76.35381522 0.44521625j Residual Norm: 0.00028650 <>_0.2625 : 76.60145856 0.45970237j Residual Norm: 0.00030675 <>_0.2650 : 76.85723770 0.47518868j Residual Norm: 0.00032938 <>_0.2675 : 77.12172119 0.49182127j Residual Norm: 0.00035480 <>_0.2700 : 77.39556052 0.50978150j Residual Norm: 0.00038350 <>_0.2725 : 77.67950983 0.52929826j Residual Norm: 0.00041606 <>_0.2750 : 77.97445196 0.55066586j Residual Norm: 0.00045327 <>_0.2775 : 78.28143392 0.57427098j Residual Norm: 0.00049608 <>_0.2800 : 78.60171575 0.60063414j Residual Norm: 0.00054576 <>_0.2825 : 78.93683918 0.63047618j Residual Norm: 0.00060400 <>_0.2850 : 79.28872568 0.66482834j Residual Norm: 0.00067310 <>_0.2875 : 79.65981829 0.70522283j Residual Norm: 0.00075625 <>_0.2900 : 80.05328657 0.75403888j Residual Norm: 0.00085808 <>_0.2925 : 80.47331262 0.81516618j Residual Norm: 0.00098537 <>_0.2950 : 80.92543322 0.89535564j Residual Norm: 0.00114837 <>_0.2975 : 81.41666967 1.00714902j Residual Norm: 0.00136268 <>_0.3000 : 81.95397753 1.17557425j Residual Norm: 0.00165154 <>_0.3025 : 82.53371736 1.45323176j Residual Norm: 0.00204588 <>_0.3050 : 83.08848842 1.94209758j Residual Norm: 0.00257072 <>_0.3075 : 83.31056412 2.69281314j Residual Norm: 0.00319218 <>_0.3100 : 82.87281250 3.07010044j Residual Norm: 0.00374551 <>_0.3125 : 82.75958880 2.58829094j Residual Norm: 0.00404805 <>_0.3150 : 83.34124697 2.16934859j Residual Norm: 0.00413859 <>_0.3175 : 84.15089461 2.09840017j Residual Norm: 0.00416959 <>_0.3200 : 84.93949938 2.30370270j Residual Norm: 0.00423401 <>_0.3225 : 85.57313655 2.56768871j Residual Norm: 0.00446808 <>_0.3250 : 86.33959858 2.70534926j Residual Norm: 0.00504469 <>_0.3275 : 87.42292205 3.06659520j Residual Norm: 0.00584506 <>_0.3300 : 88.62953842 3.95738001j Residual Norm: 0.00672402 <>_0.3325 : 89.48445319 5.65512137j Residual Norm: 0.00753469 <>_0.3350 : 88.84202373 7.61573310j Residual Norm: 0.00795845 <>_0.3375 : 87.55336531 7.66161508j Residual Norm: 0.00766392 <>_0.3400 : 88.07180681 7.25275037j Residual Norm: 0.00708882 <>_0.3425 : 88.99814799 8.53411950j Residual Norm: 0.00750763 <>_0.3450 : 87.71833260 10.77182730j Residual Norm: 0.00913700 <>_0.3475 : 84.76484369 10.03978232j Residual Norm: 0.01105796 <>_0.3500 : 84.47227802 7.43700930j Residual Norm: 0.01268945 <>_0.2000 : 48.79865866 0.18547398j Residual Norm: 0.00009612 <>_0.2025 : 48.90153963 0.18983136j Residual Norm: 0.00009925 <>_0.2050 : 49.00684205 0.19431686j Residual Norm: 0.00010262 <>_0.2075 : 49.11463781 0.19893773j Residual Norm: 0.00010624 <>_0.2100 : 49.22500293 0.20370178j Residual Norm: 0.00011010 <>_0.2125 : 49.33801784 0.20861753j Residual Norm: 0.00011422 <>_0.2150 : 49.45376778 0.21369420j Residual Norm: 0.00011861 <>_0.2175 : 49.57234325 0.21894189j Residual Norm: 0.00012328 <>_0.2200 : 49.69384044 0.22437161j Residual Norm: 0.00012825 <>_0.2225 : 49.81836180 0.22999547j Residual Norm: 0.00013356 <>_0.2250 : 49.94601665 0.23582680j Residual Norm: 0.00013922 <>_0.2275 : 50.07692188 0.24188029j Residual Norm: 0.00014527 <>_0.2300 : 50.21120274 0.24817228j Residual Norm: 0.00015175 <>_0.2325 : 50.34899376 0.25472093j Residual Norm: 0.00015871 <>_0.2350 : 50.49043983 0.26154654j Residual Norm: 0.00016621 <>_0.2375 : 50.63569737 0.26867195j Residual Norm: 0.00017431 <>_0.2400 : 50.78493586 0.27612293j Residual Norm: 0.00018308 <>_0.2425 : 50.93833945 0.28392875j Residual Norm: 0.00019262 <>_0.2450 : 51.09610901 0.29212282j Residual Norm: 0.00020302 <>_0.2475 : 51.25846448 0.30074360j Residual Norm: 0.00021441 <>_0.2500 : 51.42564778 0.30983560j Residual Norm: 0.00022693 <>_0.2525 : 51.59792628 0.31945075j Residual Norm: 0.00024074 <>_0.2550 : 51.77559702 0.32965020j Residual Norm: 0.00025606 <>_0.2575 : 51.95899198 0.34050656j Residual Norm: 0.00027311 <>_0.2600 : 52.14848466 0.35210701j Residual Norm: 0.00029219 <>_0.2625 : 52.34449828 0.36455735j Residual Norm: 0.00031366 <>_0.2650 : 52.54751638 0.37798761j Residual Norm: 0.00033793 <>_0.2675 : 52.75809646 0.39255988j Residual Norm: 0.00036556 <>_0.2700 : 52.97688785 0.40847924j Residual Norm: 0.00039720 <>_0.2725 : 53.20465558 0.42600982j Residual Norm: 0.00043369 <>_0.2750 : 53.44231259 0.44549827j Residual Norm: 0.00047612 <>_0.2775 : 53.69096414 0.46740967j Residual Norm: 0.00052586 <>_0.2800 : 53.95196986 0.49238345j Residual Norm: 0.00058473 <>_0.2825 : 54.22703228 0.52132369j Residual Norm: 0.00065511 <>_0.2850 : 54.51832479 0.55555025j Residual Norm: 0.00074023 <>_0.2875 : 54.82867882 0.59706229j Residual Norm: 0.00084442 <>_0.2900 : 55.16185682 0.64902002j Residual Norm: 0.00097364 <>_0.2925 : 55.52293513 0.71667307j Residual Norm: 0.00113613 <>_0.2950 : 55.91875988 0.80925895j Residual Norm: 0.00134317 <>_0.2975 : 56.35809296 0.94413279j Residual Norm: 0.00160982 <>_0.3000 : 56.84936518 1.15622531j Residual Norm: 0.00195460 <>_0.3025 : 57.38568930 1.51938049j Residual Norm: 0.00239500 <>_0.3050 : 57.86943450 2.17719984j Residual Norm: 0.00293200 <>_0.3075 : 57.86191509 3.20029373j Residual Norm: 0.00351717 <>_0.3100 : 56.89618589 3.68711093j Residual Norm: 0.00402686 <>_0.3125 : 56.36231931 2.94787112j Residual Norm: 0.00432162 <>_0.3150 : 56.77793166 2.28744724j Residual Norm: 0.00436734 <>_0.3175 : 57.46725934 2.10902376j Residual Norm: 0.00423531 <>_0.3200 : 58.04117836 2.30194585j Residual Norm: 0.00404300 <>_0.3225 : 58.25912988 2.48413477j Residual Norm: 0.00404681 <>_0.3250 : 58.58198924 2.28515380j Residual Norm: 0.00447481 <>_0.3275 : 59.30542727 2.16449902j Residual Norm: 0.00515704 <>_0.3300 : 60.18889452 2.35608062j Residual Norm: 0.00593072 <>_0.3325 : 61.01920970 2.90852649j Residual Norm: 0.00666623 <>_0.3350 : 61.46037502 3.65279361j Residual Norm: 0.00695532 <>_0.3375 : 61.78142573 3.98694878j Residual Norm: 0.00641365 <>_0.3400 : 62.70219368 4.45655204j Residual Norm: 0.00581848 <>_0.3425 : 63.66396013 5.91666013j Residual Norm: 0.00610591 <>_0.3450 : 63.33127223 8.24207353j Residual Norm: 0.00694969 <>_0.3475 : 61.31879946 9.60873528j Residual Norm: 0.00740783 <>_0.3500 : 58.87433130 9.22367467j Residual Norm: 0.00748319 * Info * Processing 18 Fock builds... * Info * 96 gerade trial vectors in reduced space * Info * 93 ungerade trial vectors in reduced space * Info * 12.16 MB of memory used for subspace procedure on the master node * Info * 107.21 GB of memory available for the solver on the master node *** Iteration: 6 * Residuals (Max,Min): 3.46e-03 and 1.34e-05 Operator: magnetic dipole (xyz) <>_0.2000 : 109.47200455 0.54866101j Residual Norm: 0.00001523 <>_0.2025 : 109.77671423 0.56325505j Residual Norm: 0.00001552 <>_0.2050 : 110.08955554 0.57838090j Residual Norm: 0.00001594 <>_0.2075 : 110.41082783 0.59407338j Residual Norm: 0.00001648 <>_0.2100 : 110.74085019 0.61037058j Residual Norm: 0.00001714 <>_0.2125 : 111.07996332 0.62731425j Residual Norm: 0.00001792 <>_0.2150 : 111.42853163 0.64495027j Residual Norm: 0.00001881 <>_0.2175 : 111.78694560 0.66332923j Residual Norm: 0.00001981 <>_0.2200 : 112.15562447 0.68250706j Residual Norm: 0.00002092 <>_0.2225 : 112.53501928 0.70254582j Residual Norm: 0.00002215 <>_0.2250 : 112.92561644 0.72351459j Residual Norm: 0.00002349 <>_0.2275 : 113.32794166 0.74549055j Residual Norm: 0.00002497 <>_0.2300 : 113.74256470 0.76856028j Residual Norm: 0.00002658 <>_0.2325 : 114.17010465 0.79282132j Residual Norm: 0.00002834 <>_0.2350 : 114.61123632 0.81838401j Residual Norm: 0.00003026 <>_0.2375 : 115.06669751 0.84537385j Residual Norm: 0.00003236 <>_0.2400 : 115.53729775 0.87393424j Residual Norm: 0.00003466 <>_0.2425 : 116.02392857 0.90423001j Residual Norm: 0.00003719 <>_0.2450 : 116.52757580 0.93645174j Residual Norm: 0.00003998 <>_0.2475 : 117.04933431 0.97082121j Residual Norm: 0.00004306 <>_0.2500 : 117.59042599 1.00759838j Residual Norm: 0.00004647 <>_0.2525 : 118.15222152 1.04709020j Residual Norm: 0.00005025 <>_0.2550 : 118.73626736 1.08966225j Residual Norm: 0.00005448 <>_0.2575 : 119.34431919 1.13575381j Residual Norm: 0.00005920 <>_0.2600 : 119.97838396 1.18589798j Residual Norm: 0.00006451 <>_0.2625 : 120.64077322 1.24074888j Residual Norm: 0.00007049 <>_0.2650 : 121.33417162 1.30111869j Residual Norm: 0.00007726 <>_0.2675 : 122.06172589 1.36802932j Residual Norm: 0.00008495 <>_0.2700 : 122.82716216 1.44278564j Residual Norm: 0.00009372 <>_0.2725 : 123.63494263 1.52708122j Residual Norm: 0.00010378 <>_0.2750 : 124.49047821 1.62315489j Residual Norm: 0.00011537 <>_0.2775 : 125.40042177 1.73402797j Residual Norm: 0.00012879 <>_0.2800 : 126.37307933 1.86387427j Residual Norm: 0.00014441 <>_0.2825 : 127.41899635 2.01861567j Residual Norm: 0.00016271 <>_0.2850 : 128.55180657 2.20691568j Residual Norm: 0.00018427 <>_0.2875 : 129.78947365 2.44190633j Residual Norm: 0.00020983 <>_0.2900 : 131.15610353 2.74433245j Residual Norm: 0.00024030 <>_0.2925 : 132.68449433 3.14858839j Residual Norm: 0.00027684 <>_0.2950 : 134.41920912 3.71501305j Residual Norm: 0.00032078 <>_0.2975 : 136.41776755 4.55653784j Residual Norm: 0.00037365 <>_0.3000 : 138.73674800 5.89952498j Residual Norm: 0.00043679 <>_0.3025 : 141.33700972 8.22072637j Residual Norm: 0.00051052 <>_0.3050 : 143.60458442 12.44553559j Residual Norm: 0.00059223 <>_0.3075 : 142.76117321 19.04222671j Residual Norm: 0.00067279 <>_0.3100 : 135.86964120 22.32189380j Residual Norm: 0.00073283 <>_0.3125 : 131.78100360 18.03025330j Residual Norm: 0.00074577 <>_0.3150 : 133.72113732 14.66929708j Residual Norm: 0.00069567 <>_0.3175 : 137.10029954 15.22259616j Residual Norm: 0.00059966 <>_0.3200 : 138.09545538 19.30347704j Residual Norm: 0.00051247 <>_0.3225 : 133.24355712 21.82515684j Residual Norm: 0.00049503 <>_0.3250 : 129.55727309 17.24191158j Residual Norm: 0.00054477 <>_0.3275 : 131.43168281 12.40866507j Residual Norm: 0.00060925 <>_0.3300 : 135.23983826 10.02297050j Residual Norm: 0.00065616 <>_0.3325 : 139.40080765 9.32152050j Residual Norm: 0.00067936 <>_0.3350 : 143.69246077 9.80284124j Residual Norm: 0.00070854 <>_0.3375 : 148.19727440 11.50328297j Residual Norm: 0.00084166 <>_0.3400 : 152.77283558 15.15782106j Residual Norm: 0.00109383 <>_0.3425 : 155.71613122 22.09266053j Residual Norm: 0.00145309 <>_0.3450 : 151.81685281 30.43047158j Residual Norm: 0.00192080 <>_0.3475 : 143.20418401 29.59808282j Residual Norm: 0.00243255 <>_0.3500 : 142.16741723 22.98283806j Residual Norm: 0.00290881 <>_0.2075 : 72.45674389 0.25866643j Residual Norm: 0.00001341 <>_0.2100 : 72.60020058 0.26465974j Residual Norm: 0.00001344 <>_0.2125 : 72.74698850 0.27083285j Residual Norm: 0.00001361 <>_0.2150 : 72.89720861 0.27719620j Residual Norm: 0.00001394 <>_0.2175 : 73.05096778 0.28376107j Residual Norm: 0.00001440 <>_0.2200 : 73.20837927 0.29053978j Residual Norm: 0.00001498 <>_0.2225 : 73.36956330 0.29754573j Residual Norm: 0.00001569 <>_0.2250 : 73.53464772 0.30479361j Residual Norm: 0.00001650 <>_0.2275 : 73.70376868 0.31229954j Residual Norm: 0.00001741 <>_0.2300 : 73.87707150 0.32008125j Residual Norm: 0.00001843 <>_0.2325 : 74.05471156 0.32815837j Residual Norm: 0.00001954 <>_0.2350 : 74.23685540 0.33655263j Residual Norm: 0.00002076 <>_0.2375 : 74.42368194 0.34528827j Residual Norm: 0.00002209 <>_0.2400 : 74.61538387 0.35439241j Residual Norm: 0.00002354 <>_0.2425 : 74.81216935 0.36389552j Residual Norm: 0.00002511 <>_0.2450 : 75.01426391 0.37383207j Residual Norm: 0.00002682 <>_0.2475 : 75.22191271 0.38424121j Residual Norm: 0.00002869 <>_0.2500 : 75.43538328 0.39516777j Residual Norm: 0.00003073 <>_0.2525 : 75.65496875 0.40666335j Residual Norm: 0.00003297 <>_0.2550 : 75.88099170 0.41878786j Residual Norm: 0.00003543 <>_0.2575 : 76.11380894 0.43161143j Residual Norm: 0.00003814 <>_0.2600 : 76.35381734 0.44521691j Residual Norm: 0.00004113 <>_0.2625 : 76.60146107 0.45970318j Residual Norm: 0.00004444 <>_0.2650 : 76.85724067 0.47518967j Residual Norm: 0.00004812 <>_0.2675 : 77.12172473 0.49182251j Residual Norm: 0.00005223 <>_0.2700 : 77.39556478 0.50978306j Residual Norm: 0.00005683 <>_0.2725 : 77.67951498 0.52930024j Residual Norm: 0.00006201 <>_0.2750 : 77.97445823 0.55066841j Residual Norm: 0.00006786 <>_0.2775 : 78.28144163 0.57427429j Residual Norm: 0.00007454 <>_0.2800 : 78.60172532 0.60063852j Residual Norm: 0.00008220 <>_0.2825 : 78.93685118 0.63048207j Residual Norm: 0.00009108 <>_0.2850 : 79.28874090 0.66483645j Residual Norm: 0.00010153 <>_0.2875 : 79.65983784 0.70523432j Residual Norm: 0.00011402 <>_0.2900 : 80.05331201 0.75405574j Residual Norm: 0.00012926 <>_0.2925 : 80.47334608 0.81519199j Residual Norm: 0.00014840 <>_0.2950 : 80.92547746 0.89539737j Residual Norm: 0.00017324 <>_0.2975 : 81.41672705 1.00722117j Residual Norm: 0.00020678 <>_0.3000 : 81.95404389 1.17570876j Residual Norm: 0.00025391 <>_0.3025 : 82.53375103 1.45349828j Residual Norm: 0.00032202 <>_0.3050 : 83.08827220 1.94259040j Residual Norm: 0.00041953 <>_0.3075 : 83.30948379 2.69312324j Residual Norm: 0.00054661 <>_0.3100 : 82.87172049 3.06864234j Residual Norm: 0.00067799 <>_0.3125 : 82.76044135 2.58653152j Residual Norm: 0.00077519 <>_0.3150 : 83.34299320 2.16862055j Residual Norm: 0.00083395 <>_0.3175 : 84.15288754 2.09855160j Residual Norm: 0.00087621 <>_0.3200 : 84.94162189 2.30463799j Residual Norm: 0.00091963 <>_0.3225 : 85.57544910 2.56944440j Residual Norm: 0.00099961 <>_0.3250 : 86.34240331 2.70844101j Residual Norm: 0.00116150 <>_0.3275 : 87.42614505 3.07247005j Residual Norm: 0.00137679 <>_0.3300 : 88.63149923 3.96889312j Residual Norm: 0.00161194 <>_0.3325 : 89.47708743 5.67484801j Residual Norm: 0.00183291 <>_0.3350 : 88.81307419 7.62847431j Residual Norm: 0.00196132 <>_0.3375 : 87.52584492 7.65152800j Residual Norm: 0.00191361 <>_0.3400 : 88.05230951 7.24024797j Residual Norm: 0.00180140 <>_0.3425 : 88.97094116 8.51972702j Residual Norm: 0.00195383 <>_0.3450 : 87.67982542 10.72679806j Residual Norm: 0.00242731 <>_0.3475 : 84.77067426 9.95835122j Residual Norm: 0.00298213 <>_0.3500 : 84.52403028 7.37799773j Residual Norm: 0.00345548 <>_0.2050 : 49.00684216 0.19431688j Residual Norm: 0.00001607 <>_0.2075 : 49.11463793 0.19893775j Residual Norm: 0.00001566 <>_0.2100 : 49.22500306 0.20370181j Residual Norm: 0.00001540 <>_0.2125 : 49.33801798 0.20861755j Residual Norm: 0.00001528 <>_0.2150 : 49.45376795 0.21369423j Residual Norm: 0.00001531 <>_0.2175 : 49.57234343 0.21894192j Residual Norm: 0.00001546 <>_0.2200 : 49.69384064 0.22437165j Residual Norm: 0.00001574 <>_0.2225 : 49.81836202 0.22999552j Residual Norm: 0.00001614 <>_0.2250 : 49.94601689 0.23582684j Residual Norm: 0.00001665 <>_0.2275 : 50.07692215 0.24188035j Residual Norm: 0.00001725 <>_0.2300 : 50.21120304 0.24817234j Residual Norm: 0.00001795 <>_0.2325 : 50.34899410 0.25472100j Residual Norm: 0.00001874 <>_0.2350 : 50.49044020 0.26154663j Residual Norm: 0.00001963 <>_0.2375 : 50.63569780 0.26867205j Residual Norm: 0.00002060 <>_0.2400 : 50.78493634 0.27612304j Residual Norm: 0.00002168 <>_0.2425 : 50.93834000 0.28392888j Residual Norm: 0.00002287 <>_0.2450 : 51.09610962 0.29212298j Residual Norm: 0.00002417 <>_0.2475 : 51.25846518 0.30074379j Residual Norm: 0.00002562 <>_0.2500 : 51.42564860 0.30983582j Residual Norm: 0.00002722 <>_0.2525 : 51.59792722 0.31945102j Residual Norm: 0.00002901 <>_0.2550 : 51.77559811 0.32965052j Residual Norm: 0.00003100 <>_0.2575 : 51.95899326 0.34050696j Residual Norm: 0.00003325 <>_0.2600 : 52.14848616 0.35210750j Residual Norm: 0.00003578 <>_0.2625 : 52.34450007 0.36455796j Residual Norm: 0.00003866 <>_0.2650 : 52.54751852 0.37798838j Residual Norm: 0.00004194 <>_0.2675 : 52.75809904 0.39256086j Residual Norm: 0.00004572 <>_0.2700 : 52.97689098 0.40848051j Residual Norm: 0.00005009 <>_0.2725 : 53.20465942 0.42601147j Residual Norm: 0.00005517 <>_0.2750 : 53.44231737 0.44550047j Residual Norm: 0.00006115 <>_0.2775 : 53.69097013 0.46741264j Residual Norm: 0.00006824 <>_0.2800 : 53.95197749 0.49238756j Residual Norm: 0.00007673 <>_0.2825 : 54.22704213 0.52132949j Residual Norm: 0.00008704 <>_0.2850 : 54.51833770 0.55555868j Residual Norm: 0.00009971 <>_0.2875 : 54.82869602 0.59707494j Residual Norm: 0.00011553 <>_0.2900 : 55.16188011 0.64903972j Residual Norm: 0.00013557 <>_0.2925 : 55.52296709 0.71670513j Residual Norm: 0.00016142 <>_0.2950 : 55.91880384 0.80931397j Residual Norm: 0.00019529 <>_0.2975 : 56.35815152 0.94423311j Residual Norm: 0.00024032 <>_0.3000 : 56.84943107 1.15642071j Residual Norm: 0.00030065 <>_0.3025 : 57.38569907 1.51978059j Residual Norm: 0.00038095 <>_0.3050 : 57.86906172 2.17796239j Residual Norm: 0.00048388 <>_0.3075 : 57.86021663 3.20086629j Residual Norm: 0.00060398 <>_0.3100 : 56.89423753 3.68516397j Residual Norm: 0.00072096 <>_0.3125 : 56.36290814 2.94530813j Residual Norm: 0.00080736 <>_0.3150 : 56.77962843 2.28610235j Residual Norm: 0.00085073 <>_0.3175 : 57.46911556 2.10862220j Residual Norm: 0.00085762 <>_0.3200 : 58.04295212 2.30218707j Residual Norm: 0.00084636 <>_0.3225 : 58.26084282 2.48474708j Residual Norm: 0.00087409 <>_0.3250 : 58.58399214 2.28627819j Residual Norm: 0.00100326 <>_0.3275 : 59.30774236 2.16675778j Residual Norm: 0.00119850 <>_0.3300 : 60.19100754 2.36050848j Residual Norm: 0.00141795 <>_0.3325 : 61.01856524 2.91622199j Residual Norm: 0.00162572 <>_0.3350 : 61.45267247 3.65941879j Residual Norm: 0.00171483 <>_0.3375 : 61.77311617 3.98711054j Residual Norm: 0.00158955 <>_0.3400 : 62.69570361 4.45638380j Residual Norm: 0.00146194 <>_0.3425 : 63.65356709 5.91707896j Residual Norm: 0.00157496 <>_0.3450 : 63.31431411 8.23208780j Residual Norm: 0.00182125 <>_0.3475 : 61.31408679 9.58760344j Residual Norm: 0.00192501 <>_0.3500 : 58.87763631 9.20091421j Residual Norm: 0.00188062 * Info * Processing 15 Fock builds... * Info * 110 gerade trial vectors in reduced space * Info * 108 ungerade trial vectors in reduced space * Info * 12.68 MB of memory used for subspace procedure on the master node * Info * 107.25 GB of memory available for the solver on the master node *** Iteration: 7 * Residuals (Max,Min): 8.72e-04 and 1.34e-05 Operator: magnetic dipole (xyz) <>_0.2725 : 123.63494335 1.52708159j Residual Norm: 0.00001523 <>_0.2750 : 124.49047914 1.62315540j Residual Norm: 0.00001701 <>_0.2775 : 125.40042298 1.73402867j Residual Norm: 0.00001910 <>_0.2800 : 126.37308092 1.86387526j Residual Norm: 0.00002158 <>_0.2825 : 127.41899848 2.01861709j Residual Norm: 0.00002452 <>_0.2850 : 128.55180945 2.20691777j Residual Norm: 0.00002804 <>_0.2875 : 129.78947759 2.44190948j Residual Norm: 0.00003227 <>_0.2900 : 131.15610901 2.74433738j Residual Norm: 0.00003737 <>_0.2925 : 132.68450203 3.14859640j Residual Norm: 0.00004358 <>_0.2950 : 134.41921998 3.71502667j Residual Norm: 0.00005114 <>_0.2975 : 136.41778249 4.55656229j Residual Norm: 0.00006037 <>_0.3000 : 138.73676621 5.89957168j Residual Norm: 0.00007153 <>_0.3025 : 141.33701941 8.22082026j Residual Norm: 0.00008479 <>_0.3050 : 143.60452128 12.44571541j Residual Norm: 0.00009976 <>_0.3075 : 142.76084252 19.04240232j Residual Norm: 0.00011496 <>_0.3100 : 135.86920214 22.32161395j Residual Norm: 0.00012700 <>_0.3125 : 131.78097926 18.02981886j Residual Norm: 0.00013096 <>_0.3150 : 133.72129268 14.66904035j Residual Norm: 0.00012346 <>_0.3175 : 137.10046001 15.22247022j Residual Norm: 0.00010670 <>_0.3200 : 138.09556143 19.30340593j Residual Norm: 0.00008984 <>_0.3225 : 133.24363729 21.82503489j Residual Norm: 0.00008467 <>_0.3250 : 129.55743598 17.24178171j Residual Norm: 0.00009267 <>_0.3275 : 131.43188458 12.40859602j Residual Norm: 0.00010426 <>_0.3300 : 135.24004391 10.02295098j Residual Norm: 0.00011247 <>_0.3325 : 139.40101212 9.32154236j Residual Norm: 0.00011503 <>_0.3350 : 143.69266943 9.80291803j Residual Norm: 0.00011838 <>_0.3375 : 148.19746435 11.50351608j Residual Norm: 0.00015255 <>_0.3400 : 152.77269395 15.15840366j Residual Norm: 0.00022280 <>_0.3425 : 155.71446009 22.09327560j Residual Norm: 0.00032341 <>_0.3450 : 151.81319921 30.42702490j Residual Norm: 0.00045537 <>_0.3475 : 143.20735589 29.58997732j Residual Norm: 0.00060261 <>_0.3500 : 142.17710572 22.97970461j Residual Norm: 0.00073924 <>_0.2850 : 79.28874121 0.66483663j Residual Norm: 0.00001433 <>_0.2875 : 79.65983824 0.70523457j Residual Norm: 0.00001612 <>_0.2900 : 80.05331253 0.75405610j Residual Norm: 0.00001836 <>_0.2925 : 80.47334678 0.81519255j Residual Norm: 0.00002123 <>_0.2950 : 80.92547839 0.89539829j Residual Norm: 0.00002506 <>_0.2975 : 81.41672823 1.00722279j Residual Norm: 0.00003040 <>_0.3000 : 81.95404518 1.17571184j Residual Norm: 0.00003820 <>_0.3025 : 82.53375123 1.45350447j Residual Norm: 0.00004993 <>_0.3050 : 83.08826537 1.94260171j Residual Norm: 0.00006748 <>_0.3075 : 83.30945382 2.69312691j Residual Norm: 0.00009147 <>_0.3100 : 82.87169532 3.06859438j Residual Norm: 0.00011786 <>_0.3125 : 82.76047677 2.58647860j Residual Norm: 0.00013938 <>_0.3150 : 83.34305667 2.16860189j Residual Norm: 0.00015427 <>_0.3175 : 84.15296045 2.09856303j Residual Norm: 0.00016605 <>_0.3200 : 84.94170216 2.30467867j Residual Norm: 0.00017831 <>_0.3225 : 85.57554046 2.56952041j Residual Norm: 0.00019896 <>_0.3250 : 86.34251572 2.70857854j Residual Norm: 0.00023730 <>_0.3275 : 87.42627195 3.07273527j Residual Norm: 0.00028736 <>_0.3300 : 88.63155746 3.96941848j Residual Norm: 0.00034307 <>_0.3325 : 89.47668747 5.67574714j Residual Norm: 0.00039778 <>_0.3350 : 88.81164007 7.62900077j Residual Norm: 0.00043426 <>_0.3375 : 87.52449727 7.65094029j Residual Norm: 0.00043259 <>_0.3400 : 88.05132173 7.23952747j Residual Norm: 0.00041618 <>_0.3425 : 88.96949749 8.51881754j Residual Norm: 0.00046184 <>_0.3450 : 87.67783541 10.72402244j Residual Norm: 0.00058712 <>_0.3475 : 84.77144483 9.95350616j Residual Norm: 0.00073763 <>_0.3500 : 84.52756335 7.37454183j Residual Norm: 0.00087201 <>_0.2875 : 54.82869634 0.59707520j Residual Norm: 0.00001658 <>_0.2900 : 55.16188055 0.64904014j Residual Norm: 0.00001967 <>_0.2925 : 55.52296770 0.71670584j Residual Norm: 0.00002379 <>_0.2950 : 55.91880469 0.80931521j Residual Norm: 0.00002933 <>_0.2975 : 56.35815264 0.94423544j Residual Norm: 0.00003688 <>_0.3000 : 56.84943220 1.15642540j Residual Norm: 0.00004723 <>_0.3025 : 57.38569836 1.51979041j Residual Norm: 0.00006133 <>_0.3050 : 57.86905003 2.17798113j Residual Norm: 0.00007991 <>_0.3075 : 57.86016831 3.20087693j Residual Norm: 0.00010236 <>_0.3100 : 56.89418701 3.68510087j Residual Norm: 0.00012537 <>_0.3125 : 56.36293510 2.94523054j Residual Norm: 0.00014397 <>_0.3150 : 56.77968908 2.28606360j Residual Norm: 0.00015540 <>_0.3175 : 57.46918224 2.10861380j Residual Norm: 0.00016023 <>_0.3200 : 58.04301872 2.30220078j Residual Norm: 0.00016173 <>_0.3225 : 58.26091147 2.48477716j Residual Norm: 0.00017193 <>_0.3250 : 58.58407420 2.28633373j Residual Norm: 0.00020396 <>_0.3275 : 59.30783783 2.16686674j Residual Norm: 0.00025041 <>_0.3300 : 60.19109129 2.36072097j Residual Norm: 0.00030289 <>_0.3325 : 61.01851159 2.91659108j Residual Norm: 0.00035379 <>_0.3350 : 61.45227109 3.65973172j Residual Norm: 0.00037866 <>_0.3375 : 61.77267792 3.98710516j Residual Norm: 0.00035421 <>_0.3400 : 62.69533698 4.45635246j Residual Norm: 0.00032854 <>_0.3425 : 63.65297421 5.91703920j Residual Norm: 0.00036043 <>_0.3450 : 63.31341269 8.23138543j Residual Norm: 0.00042370 <>_0.3475 : 61.31410154 9.58631977j Residual Norm: 0.00044478 <>_0.3500 : 58.87811640 9.19996439j Residual Norm: 0.00041681 * Info * Processing 13 Fock builds... * Info * 123 gerade trial vectors in reduced space * Info * 121 ungerade trial vectors in reduced space * Info * 13.15 MB of memory used for subspace procedure on the master node * Info * 107.25 GB of memory available for the solver on the master node *** Iteration: 8 * Residuals (Max,Min): 1.75e-04 and 1.34e-05 Operator: magnetic dipole (xyz) <>_0.3075 : 142.76083400 19.04240621j Residual Norm: 0.00001886 <>_0.3100 : 135.86919121 22.32160607j Residual Norm: 0.00002097 <>_0.3125 : 131.78097921 18.02980722j Residual Norm: 0.00002172 <>_0.3150 : 133.72129727 14.66903343j Residual Norm: 0.00002053 <>_0.3175 : 137.10046473 15.22246668j Residual Norm: 0.00001784 <>_0.3275 : 131.43189052 12.40859426j Residual Norm: 0.00002018 <>_0.3300 : 135.24004986 10.02295048j Residual Norm: 0.00002171 <>_0.3325 : 139.40101783 9.32154294j Residual Norm: 0.00002178 <>_0.3350 : 143.69267472 9.80292009j Residual Norm: 0.00002121 <>_0.3375 : 148.19746768 11.50352297j Residual Norm: 0.00002689 <>_0.3400 : 152.77268118 15.15842156j Residual Norm: 0.00004117 <>_0.3425 : 155.71437833 22.09328376j Residual Norm: 0.00006240 <>_0.3450 : 151.81304451 30.42682375j Residual Norm: 0.00009096 <>_0.3475 : 143.20757242 29.58956543j Residual Norm: 0.00012410 <>_0.3500 : 142.17766148 22.97957821j Residual Norm: 0.00015693 <>_0.3100 : 82.87169486 3.06859300j Residual Norm: 0.00001947 <>_0.3125 : 82.76047799 2.58647720j Residual Norm: 0.00002400 <>_0.3150 : 83.34305867 2.16860149j Residual Norm: 0.00002743 <>_0.3175 : 84.15296276 2.09856355j Residual Norm: 0.00003025 <>_0.3200 : 84.94170478 2.30468014j Residual Norm: 0.00003295 <>_0.3225 : 85.57554355 2.56952319j Residual Norm: 0.00003689 <>_0.3250 : 86.34251955 2.70858369j Residual Norm: 0.00004423 <>_0.3275 : 87.42627616 3.07274532j Residual Norm: 0.00005421 <>_0.3300 : 88.63155865 3.96943860j Residual Norm: 0.00006556 <>_0.3325 : 89.47666994 5.67578158j Residual Norm: 0.00007693 <>_0.3350 : 88.81158094 7.62901908j Residual Norm: 0.00008486 <>_0.3375 : 87.52444191 7.65091297j Residual Norm: 0.00008522 <>_0.3400 : 88.05127973 7.23949392j Residual Norm: 0.00008229 <>_0.3425 : 88.96943324 8.51877214j Residual Norm: 0.00009159 <>_0.3450 : 87.67774847 10.72388384j Residual Norm: 0.00011726 <>_0.3475 : 84.77149855 9.95326858j Residual Norm: 0.00014819 <>_0.3500 : 84.52775484 7.37437495j Residual Norm: 0.00017537 <>_0.3075 : 57.86016711 3.20087704j Residual Norm: 0.00001630 <>_0.3100 : 56.89418590 3.68509908j Residual Norm: 0.00002057 <>_0.3125 : 56.36293610 2.94522847j Residual Norm: 0.00002434 <>_0.3150 : 56.77969100 2.28606264j Residual Norm: 0.00002701 <>_0.3175 : 57.46918436 2.10861372j Residual Norm: 0.00002854 <>_0.3200 : 58.04302093 2.30220140j Residual Norm: 0.00002924 <>_0.3225 : 58.26091388 2.48477843j Residual Norm: 0.00003110 <>_0.3250 : 58.58407713 2.28633605j Residual Norm: 0.00003708 <>_0.3275 : 59.30784125 2.16687121j Residual Norm: 0.00004635 <>_0.3300 : 60.19109418 2.36072967j Residual Norm: 0.00005719 <>_0.3325 : 61.01850876 2.91660624j Residual Norm: 0.00006798 <>_0.3350 : 61.45225374 3.65974472j Residual Norm: 0.00007370 <>_0.3375 : 61.77265836 3.98710511j Residual Norm: 0.00006931 <>_0.3400 : 62.69531934 4.45635106j Residual Norm: 0.00006435 <>_0.3425 : 63.65294484 5.91703632j Residual Norm: 0.00007146 <>_0.3450 : 63.31336837 8.23134783j Residual Norm: 0.00008549 <>_0.3475 : 61.31410777 9.58625103j Residual Norm: 0.00009092 <>_0.3500 : 58.87815125 9.19992327j Residual Norm: 0.00008650 * Info * Processing 5 Fock builds... * Info * 128 gerade trial vectors in reduced space * Info * 126 ungerade trial vectors in reduced space * Info * 13.33 MB of memory used for subspace procedure on the master node * Info * 107.25 GB of memory available for the solver on the master node *** Iteration: 9 * Residuals (Max,Min): 9.99e-05 and 1.34e-05 Operator: magnetic dipole (xyz) <>_0.3475 : 143.20757950 29.58955352j Residual Norm: 0.00001898 <>_0.3500 : 142.17767880 22.97957526j Residual Norm: 0.00002419 <>_0.3450 : 87.67774617 10.72387967j Residual Norm: 0.00001835 <>_0.3475 : 84.77150042 9.95326161j Residual Norm: 0.00002371 <>_0.3500 : 84.52776072 7.37437006j Residual Norm: 0.00002889 * Info * Checkpoint written to file: methoxirane-ord_rsp.h5 * Info * Time spent in writing checkpoint file: 0.01 sec *** Complex response converged in 9 iterations. Time: 21.91 sec * Info * Response solution vectors written to file: methoxirane-ord.h5 Response Functions at Given Frequencies ======================================= Dipole MagDip Frequency Real Imaginary ----------------------------------------------------------- << x ; x >> 0.2000 0.06350593 -1.62948465j << x ; y >> 0.2000 0.27230387 -9.43477928j << x ; z >> 0.2000 -0.09296322 3.53339961j << y ; x >> 0.2000 -0.47617875 14.82001917j << y ; y >> 0.2000 -0.05350786 1.58543234j << y ; z >> 0.2000 0.08229955 -2.41031804j << z ; x >> 0.2000 0.22845294 -6.85547369j << z ; y >> 0.2000 -0.04894002 1.57014491j << z ; z >> 0.2000 -0.00360380 -0.03011694j Dipole MagDip Frequency Real Imaginary ----------------------------------------------------------- << x ; x >> 0.2025 0.06510578 -1.66471579j << x ; y >> 0.2025 0.27504849 -9.58488990j << x ; z >> 0.2025 -0.09346351 3.58454026j << y ; x >> 0.2025 -0.48344751 15.08311322j << y ; y >> 0.2025 -0.05441169 1.61501801j << y ; z >> 0.2025 0.08379903 -2.45584626j << z ; x >> 0.2025 0.23254030 -6.98182655j << z ; y >> 0.2025 -0.04963464 1.59717101j << z ; z >> 0.2025 -0.00388225 -0.02807232j Dipole MagDip Frequency Real Imaginary ----------------------------------------------------------- << x ; x >> 0.2050 0.06678902 -1.70084369j << x ; y >> 0.2050 0.27787382 -9.73652675j << x ; z >> 0.2050 -0.09396718 3.63592160j << y ; x >> 0.2050 -0.49098735 15.35026138j << y ; y >> 0.2050 -0.05534897 1.64510767j << y ; z >> 0.2050 0.08536709 -2.50230028j << z ; x >> 0.2050 0.23681317 -7.11046530j << z ; y >> 0.2050 -0.05035627 1.62458471j << z ; z >> 0.2050 -0.00417040 -0.02591158j Dipole MagDip Frequency Real Imaginary ----------------------------------------------------------- << x ; x >> 0.2075 0.06856197 -1.73791542j << x ; y >> 0.2075 0.28077912 -9.88970963j << x ; z >> 0.2075 -0.09447987 3.68761689j << y ; x >> 0.2075 -0.49881174 15.62161551j << y ; y >> 0.2075 -0.05632623 1.67578715j << y ; z >> 0.2075 0.08699551 -2.54954214j << z ; x >> 0.2075 0.24128385 -7.24149437j << z ; y >> 0.2075 -0.05111503 1.65251925j << z ; z >> 0.2075 -0.00447886 -0.02354900j Dipole MagDip Frequency Real Imaginary ----------------------------------------------------------- << x ; x >> 0.2100 0.07043163 -1.77598166j << x ; y >> 0.2100 0.28377443 -10.04453347j << x ; z >> 0.2100 -0.09499837 3.73959532j << y ; x >> 0.2100 -0.50693509 15.89733505j << y ; y >> 0.2100 -0.05733570 1.70694462j << y ; z >> 0.2100 0.08869430 -2.59769405j << z ; x >> 0.2100 0.24596581 -7.37502516j << z ; y >> 0.2100 -0.05189527 1.68075920j << z ; z >> 0.2100 -0.00480352 -0.02101334j Dipole MagDip Frequency Real Imaginary ----------------------------------------------------------- << x ; x >> 0.2125 0.07240573 -1.81509706j << x ; y >> 0.2125 0.28685956 -10.20102331j << x ; z >> 0.2125 -0.09552227 3.79186000j << y ; x >> 0.2125 -0.51537282 16.17758758j << y ; y >> 0.2125 -0.05838436 1.73866530j << y ; z >> 0.2125 0.09046785 -2.64679557j << z ; x >> 0.2125 0.25087382 -7.51117675j << z ; y >> 0.2125 -0.05270735 1.70943480j << z ; z >> 0.2125 -0.00514534 -0.01829549j Dipole MagDip Frequency Real Imaginary ----------------------------------------------------------- << x ; x >> 0.2150 0.07449291 -1.85532069j << x ; y >> 0.2150 0.29003787 -10.35922923j << x ; z >> 0.2150 -0.09605112 3.84441382j << y ; x >> 0.2150 -0.52414145 16.46254936j << y ; y >> 0.2150 -0.05947447 1.77097118j << y ; z >> 0.2150 0.09232097 -2.69688875j << z ; x >> 0.2150 0.25602419 -7.65007658j << z ; y >> 0.2150 -0.05355317 1.73856395j << z ; z >> 0.2150 -0.00550538 -0.01538579j Dipole MagDip Frequency Real Imaginary ----------------------------------------------------------- << x ; x >> 0.2175 0.07670276 -1.89671653j << x ; y >> 0.2175 0.29331287 -10.51920321j << x ; z >> 0.2175 -0.09658438 3.89725939j << y ; x >> 0.2175 -0.53325871 16.75240600j << y ; y >> 0.2175 -0.06060851 1.80388555j << y ; z >> 0.2175 0.09425890 -2.74801839j << z ; x >> 0.2175 0.26143490 -7.79186139j << z ; y >> 0.2175 -0.05443479 1.76816560j << z ; z >> 0.2175 -0.00588472 -0.01227400j Dipole MagDip Frequency Real Imaginary ----------------------------------------------------------- << x ; x >> 0.2200 0.07904604 -1.93935403j << x ; y >> 0.2200 0.29668827 -10.68099920j << x ; z >> 0.2200 -0.09712143 3.95039904j << y ; x >> 0.2200 -0.54274366 17.04735310j << y ; y >> 0.2200 -0.06178922 1.83743307j << y ; z >> 0.2200 0.09628740 -2.80023224j << z ; x >> 0.2200 0.26712587 -7.93667813j << z ; y >> 0.2200 -0.05535445 1.79825990j << z ; z >> 0.2200 -0.00628455 -0.00894924j Dipole MagDip Frequency Real Imaginary ----------------------------------------------------------- << x ; x >> 0.2225 0.08153481 -1.98330880j << x ; y >> 0.2225 0.30016796 -10.84467324j << x ; z >> 0.2225 -0.09766157 4.00383471j << y ; x >> 0.2225 -0.55261681 17.34759706j << y ; y >> 0.2225 -0.06301960 1.87163999j << y ; z >> 0.2225 0.09841281 -2.85358133j << z ; x >> 0.2225 0.27311923 -8.08468510j << z ; y >> 0.2225 -0.05631457 1.82886823j << z ; z >> 0.2225 -0.00670612 -0.00539998j Dipole MagDip Frequency Real Imaginary ----------------------------------------------------------- << x ; x >> 0.2250 0.08418266 -2.02866330j << x ; y >> 0.2250 0.30375602 -11.01028352j << x ; z >> 0.2250 -0.09820394 4.05756795j << y ; x >> 0.2250 -0.56290025 17.65335582j << y ; y >> 0.2250 -0.06430298 1.90653424j << y ; z >> 0.2250 0.10064214 -2.90812028j << z ; x >> 0.2250 0.27943962 -8.23605319j << z ; y >> 0.2250 -0.05731781 1.86001339j << z ; z >> 0.2250 -0.00715077 -0.00161398j Dipole MagDip Frequency Real Imaginary ----------------------------------------------------------- << x ; x >> 0.2275 0.08700492 -2.07550778j << x ; y >> 0.2275 0.30745677 -11.17789056j << x ; z >> 0.2275 -0.09874761 4.11159981j << y ; x >> 0.2275 -0.57361785 17.96485986j << y ; y >> 0.2275 -0.06564308 1.94214565j << y ; z >> 0.2275 0.10298312 -2.96390773j << z ; x >> 0.2275 0.28611461 -8.39096737j << z ; y >> 0.2275 -0.05836708 1.89171966j << z ; z >> 0.2275 -0.00761993 0.00242176j Dipole MagDip Frequency Real Imaginary ----------------------------------------------------------- << x ; x >> 0.2300 0.09001903 -2.12394125j << x ; y >> 0.2300 0.31127473 -11.34755727j << x ; z >> 0.2300 -0.09929146 4.16593081j << y ; x >> 0.2300 -0.58479538 18.28235311j << y ; y >> 0.2300 -0.06704403 1.97850617j << y ; z >> 0.2300 0.10544439 -3.02100668j << z ; x >> 0.2300 0.29317512 -8.54962829j << z ; y >> 0.2300 -0.05946555 1.92401297j << z ; z >> 0.2300 -0.00811511 0.00672104j Dipole MagDip Frequency Real Imaginary ----------------------------------------------------------- << x ; x >> 0.2325 0.09324479 -2.17407269j << x ; y >> 0.2325 0.31521466 -11.51934911j << x ; z >> 0.2325 -0.09983422 4.22056080j << y ; x >> 0.2325 -0.59646080 18.60609414j << y ; y >> 0.2325 -0.06851052 2.01565011j << y ; z >> 0.2325 0.10803556 -3.07948506j << z ; x >> 0.2325 0.30065600 -8.71225428j << z ; y >> 0.2325 -0.06061670 1.95692105j << z ; z >> 0.2325 -0.00863793 0.01129851j Dipole MagDip Frequency Real Imaginary ----------------------------------------------------------- << x ; x >> 0.2350 0.09670491 -2.22602243j << x ; y >> 0.2350 0.31928157 -11.69333421j << x ; z >> 0.2350 -0.10037442 4.27548893j << y ; x >> 0.2350 -0.60864444 18.93635730j << y ; y >> 0.2350 -0.07004780 2.05361443j << y ; z >> 0.2350 0.11076740 -3.13941629j << z ; x >> 0.2350 0.30859665 -8.87908355j << z ; y >> 0.2350 -0.06182436 1.99047364j << z ; z >> 0.2350 -0.00919009 0.01616974j Dipole MagDip Frequency Real Imaginary ----------------------------------------------------------- << x ; x >> 0.2375 0.10042543 -2.27992376j << x ; y >> 0.2375 0.32348073 -11.86958352j << x ; z >> 0.2375 -0.10091037 4.33071347j << y ; x >> 0.2375 -0.62137932 19.27343414j << y ; y >> 0.2375 -0.07166187 2.09243910j << y ; z >> 0.2375 0.11365205 -3.20087991j << z ; x >> 0.2375 0.31704181 -9.05037683j << z ; y >> 0.2375 -0.06309273 2.02470262j << z ; z >> 0.2375 -0.00977342 0.02135126j Dipole MagDip Frequency Real Imaginary ----------------------------------------------------------- << x ; x >> 0.2400 0.10443644 -2.33592494j << x ; y >> 0.2400 0.32781772 -12.04817093j << x ; z >> 0.2400 -0.10144013 4.38623176j << y ; x >> 0.2400 -0.63470144 19.61763491j << y ; y >> 0.2400 -0.07335961 2.13216750j << y ; z >> 0.2400 0.11670324 -3.26396240j << z ; x >> 0.2400 0.32604257 -9.22642043j << z ; y >> 0.2400 -0.06442645 2.05964229j << z ; z >> 0.2400 -0.01038986 0.02686062j Dipole MagDip Frequency Real Imaginary ----------------------------------------------------------- << x ; x >> 0.2425 0.10877285 -2.39419144j << x ; y >> 0.2425 0.33229837 -12.22917347j << x ; z >> 0.2425 -0.10196148 4.44203996j << y ; x >> 0.2425 -0.64865018 19.96929026j << y ; y >> 0.2425 -0.07514891 2.17284696j << y ; z >> 0.2425 0.11993657 -3.32875807j << z ; x >> 0.2425 0.33565750 -9.40752989j << z ; y >> 0.2425 -0.06583064 2.09532956j << z ; z >> 0.2425 -0.01104146 0.03271647j Dipole MagDip Frequency Real Imaginary ----------------------------------------------------------- << x ; x >> 0.2450 0.11347538 -2.45490877j << x ; y >> 0.2450 0.33692888 -12.41267145j << x ; z >> 0.2450 -0.10247185 4.49813300j << y ; x >> 0.2450 -0.66326876 20.32875320j << y ; y >> 0.2450 -0.07703899 2.21452930j << y ; z >> 0.2450 0.12336990 -3.39537012j << z ; x >> 0.2450 0.34595414 -9.59405427j << z ; y >> 0.2450 -0.06731094 2.13180428j << z ; z >> 0.2450 -0.01173040 0.03893862j Dipole MagDip Frequency Real Imaginary ----------------------------------------------------------- << x ; x >> 0.2475 0.11859183 -2.51828578j << x ; y >> 0.2475 0.34171577 -12.59874864j << x ; z >> 0.2475 -0.10296833 4.55450431j << y ; x >> 0.2475 -0.67860476 20.69640122j << y ; y >> 0.2475 -0.07904061 2.25727162j << y ; z >> 0.2475 0.12702379 -3.46391200j << z ; x >> 0.2475 0.35701079 -9.78638129j << z ; y >> 0.2475 -0.06887360 2.16910952j << z ; z >> 0.2475 -0.01245900 0.04554810j Dipole MagDip Frequency Real Imaginary ----------------------------------------------------------- << x ; x >> 0.2500 0.12417864 -2.58455874j << x ; y >> 0.2500 0.34666594 -12.78749247j << x ; z >> 0.2500 -0.10344759 4.61114563j << y ; x >> 0.2500 -0.69471081 21.07263884j << y ; y >> 0.2500 -0.08116648 2.30113716j << y ; z >> 0.2500 0.13092207 -3.53450887j << z ; x >> 0.2500 0.36891881 -9.98494354j << z ; y >> 0.2500 -0.07052554 2.20729190j << z ; z >> 0.2500 -0.01322975 0.05256723j Dipole MagDip Frequency Real Imaginary ----------------------------------------------------------- << x ; x >> 0.2525 0.13030290 -2.65399633j << x ; y >> 0.2525 0.35178672 -12.97899425j << x ; z >> 0.2525 -0.10390585 4.66804677j << y ; x >> 0.2525 -0.71164539 21.45790046j << y ; y >> 0.2525 -0.08343176 2.34619646j << y ; z >> 0.2525 0.13509257 -3.60729952j << z ; x >> 0.2525 0.38178548 -10.19022597j << z ; y >> 0.2525 -0.07227438 2.24640203j << z ; z >> 0.2525 -0.01404529 0.06001974j Dipole MagDip Frequency Real Imaginary ----------------------------------------------------------- << x ; x >> 0.2550 0.13704492 -2.72690569j << x ; y >> 0.2550 0.35708594 -13.17334939j << x ; z >> 0.2550 -0.10433885 4.72519537j << y ; x >> 0.2550 -0.72947384 21.85265367j << y ; y >> 0.2550 -0.08585470 2.39252871j << y ; z >> 0.2550 0.13956804 -3.68243869j << z ; x >> 0.2550 0.39573770 -10.40277500j << z ; y >> 0.2550 -0.07412857 2.28649483j << z ; z >> 0.2550 -0.01490853 0.06793083j Dipole MagDip Frequency Real Imaginary ----------------------------------------------------------- << x ; x >> 0.2575 0.14450165 -2.80364006j << x ; y >> 0.2575 0.36257199 -13.37065767j << x ; z >> 0.2575 -0.10474183 4.78257658j << y ; x >> 0.2575 -0.74826972 22.25740319j << y ; y >> 0.2575 -0.08845747 2.44022354j << y ; z >> 0.2575 0.14438743 -3.76009981j << z ; x >> 0.2575 0.41092667 -10.62320976j << z ; y >> 0.2575 -0.07609737 2.32763010j << z ; z >> 0.2575 -0.01582261 0.07632732j Dipole MagDip Frequency Real Imaginary ----------------------------------------------------------- << x ; x >> 0.2600 0.15279105 -2.88460822j << x ; y >> 0.2600 0.36825397 -13.57102357j << x ; z >> 0.2600 -0.10510956 4.84017277j << y ; x >> 0.2600 -0.76811649 22.67269547j << y ; y >> 0.2600 -0.09126738 2.48938323j << y ; z >> 0.2600 0.14959746 -3.84047858j << z ; x >> 0.2600 0.42753416 -10.85223604j << z ; y >> 0.2600 -0.07819093 2.36987296j << z ; z >> 0.2600 -0.01679109 0.08523775j Dipole MagDip Frequency Real Imaginary ----------------------------------------------------------- << x ; x >> 0.2625 0.16205798 -2.97028657j << x ; y >> 0.2625 0.37414191 -13.77455664j << x ; z >> 0.2625 -0.10543641 4.89796325j << y ; x >> 0.2625 -0.78910980 23.09912433j << y ; y >> 0.2625 -0.09431836 2.54012567j << y ; z >> 0.2625 0.15525481 -3.92379741j << z ; x >> 0.2625 0.44578058 -11.09066372j << z ; y >> 0.2625 -0.08042025 2.41329436j << z ; z >> 0.2625 -0.01781812 0.09469264j Dipole MagDip Frequency Real Imaginary ----------------------------------------------------------- << x ; x >> 0.2650 0.17248215 -3.06123435j << x ; y >> 0.2650 0.38024707 -13.98137197j << x ; z >> 0.2650 -0.10571654 4.95592397j << y ; x >> 0.2650 -0.81136070 23.53733777j << y ; y >> 0.2650 -0.09765323 2.59258807j << y ; z >> 0.2650 0.16142907 -4.01031100j << z ; x >> 0.2650 0.46593592 -11.33942878j << z ; y >> 0.2650 -0.08279703 2.45797164j << z ; z >> 0.2650 -0.01890870 0.10472473j Dipole MagDip Frequency Real Imaginary ----------------------------------------------------------- << x ; x >> 0.2675 0.18428896 -3.15811344j << x ; y >> 0.2675 0.38658248 -14.19159088j << x ; z >> 0.2675 -0.10594431 5.01402737j << y ; x >> 0.2675 -0.83500005 23.98804660j << y ; y >> 0.2675 -0.10132672 2.64693194j << y ; z >> 0.2675 0.16820683 -4.10031369j << z ; x >> 0.2675 0.48833451 -11.59962144j << z ; y >> 0.2675 -0.08533342 2.50398898j << z ; z >> 0.2675 -0.02006925 0.11536943j Dipole MagDip Frequency Real Imaginary ----------------------------------------------------------- << x ; x >> 0.2700 0.19776455 -3.26171408j << x ; y >> 0.2700 0.39316378 -14.40534182j << x ; z >> 0.2700 -0.10611504 5.07224235j << y ; x >> 0.2700 -0.86018495 24.45203527j << y ; y >> 0.2700 -0.10540981 2.70334976j << y ; z >> 0.2700 0.17569742 -4.19414895j << z ; x >> 0.2700 0.51339540 -11.87252257j << z ; y >> 0.2700 -0.08804139 2.55143774j << z ; z >> 0.2700 -0.02130844 0.12666549j Dipole MagDip Frequency Real Imaginary ----------------------------------------------------------- << x ; x >> 0.2725 0.21324107 -3.37290324j << x ; y >> 0.2725 0.40001063 -14.62276163j << x ; z >> 0.2725 -0.10622632 5.13053459j << y ; x >> 0.2725 -0.88709850 24.93018988j << y ; y >> 0.2725 -0.10999615 2.76207395j << y ; z >> 0.2725 0.18404118 -4.29222203j << z ; x >> 0.2725 0.54165945 -12.15968252j << z ; y >> 0.2725 -0.09093156 2.60041662j << z ; z >> 0.2725 -0.02263874 0.13865611j Dipole MagDip Frequency Real Imaginary ----------------------------------------------------------- << x ; x >> 0.2750 0.23126267 -3.49299207j << x ; y >> 0.2750 0.40714910 -14.84399757j << x ; z >> 0.2750 -0.10628049 5.18886749j << y ; x >> 0.2750 -0.91600153 25.42345700j << y ; y >> 0.2750 -0.11521146 2.82338924j << y ; z >> 0.2750 0.19342154 -4.39501698j << z ; x >> 0.2750 0.57379754 -12.46286378j << z ; y >> 0.2750 -0.09401112 2.65103116j << z ; z >> 0.2750 -0.02407903 0.15139063j Dipole MagDip Frequency Real Imaginary ----------------------------------------------------------- << x ; x >> 0.2775 0.25243860 -3.62334073j << x ; y >> 0.2775 0.41461571 -15.06921031j << x ; z >> 0.2775 -0.10628895 5.24720414j << y ; x >> 0.2775 -0.94720391 25.93296745j << y ; y >> 0.2775 -0.12122794 2.88764990j << y ; z >> 0.2775 0.20408330 -4.50311999j << z ; x >> 0.2775 0.61071658 -12.78430017j << z ; y >> 0.2775 -0.09727992 2.70339256j << z ; z >> 0.2775 -0.02565927 0.16492745j Dipole MagDip Frequency Real Imaginary ----------------------------------------------------------- << x ; x >> 0.2800 0.27763346 -3.76573272j << x ; y >> 0.2800 0.42246461 -15.29857872j << x ; z >> 0.2800 -0.10628013 5.30551102j << y ; x >> 0.2800 -0.98113594 26.46000437j << y ; y >> 0.2800 -0.12828675 2.95530410j << y ; z >> 0.2800 0.21636074 -4.61725184j << z ; x >> 0.2800 0.65361887 -13.12670002j << z ; y >> 0.2800 -0.10072331 2.75761477j << z ; z >> 0.2800 -0.02742878 0.17933880j Dipole MagDip Frequency Real Imaginary ----------------------------------------------------------- << x ; x >> 0.2825 0.30804452 -3.92242486j << x ; y >> 0.2825 0.43078042 -15.53230740j << x ; z >> 0.2825 -0.10631391 5.36376480j << y ; x >> 0.2825 -1.01840608 27.00607506j << y ; y >> 0.2825 -0.13673417 3.02692901j << y ; z >> 0.2825 0.23072259 -4.73831388j << z ; x >> 0.2825 0.70414641 -13.49343390j << z ; y >> 0.2825 -0.10429901 2.81380898j << z ; z >> 0.2825 -0.02947160 0.19471859j Dipole MagDip Frequency Real Imaginary ----------------------------------------------------------- << x ; x >> 0.2850 0.34537305 -4.09631623j << x ; y >> 0.2850 0.43967263 -15.77056722j << x ; z >> 0.2850 -0.10650877 5.42196413j << y ; x >> 0.2850 -1.05991655 27.57299029j << y ; y >> 0.2850 -0.14708799 3.10334494j << y ; z >> 0.2850 0.24784627 -4.86745418j << z ; x >> 0.2850 0.76459918 -13.88876055j << z ; y >> 0.2850 -0.10785344 2.87190459j << z ; z >> 0.2850 -0.03193529 0.21119547j Dipole MagDip Frequency Real Imaginary ----------------------------------------------------------- << x ; x >> 0.2875 0.39211067 -4.29119109j << x ; y >> 0.2875 0.44942796 -16.01378504j << x ; z >> 0.2875 -0.10704160 5.48004445j << y ; x >> 0.2875 -1.10707619 28.16298239j << y ; y >> 0.2875 -0.16011721 3.18544210j << y ; z >> 0.2875 0.26874511 -5.00620830j << z ; x >> 0.2875 0.83829603 -14.31814920j << z ; y >> 0.2875 -0.11129491 2.93227467j << z ; z >> 0.2875 -0.03513859 0.22909707j Dipole MagDip Frequency Real Imaginary ----------------------------------------------------------- << x ; x >> 0.2900 0.45204032 -4.51206979j << x ; y >> 0.2900 0.46044951 -16.26228704j << x ; z >> 0.2900 -0.10844334 5.53830021j << y ; x >> 0.2900 -1.16220995 28.77887896j << y ; y >> 0.2900 -0.17706838 3.27465841j << y ; z >> 0.2900 0.29499807 -5.15646119j << z ; x >> 0.2900 0.93019833 -14.78874250j << z ; y >> 0.2900 -0.11418028 2.99478767j << z ; z >> 0.2900 -0.03948999 0.24843975j Dipole MagDip Frequency Real Imaginary ----------------------------------------------------------- << x ; x >> 0.2925 0.53115945 -4.76570693j << x ; y >> 0.2925 0.47353556 -16.51658564j << x ; z >> 0.2925 -0.11154818 5.59687582j << y ; x >> 0.2925 -1.22938772 29.42433904j << y ; y >> 0.2925 -0.20000256 3.37289488j << y ; z >> 0.2925 0.32918988 -5.32091105j << z ; x >> 0.2925 1.04804542 -15.31001286j << z ; y >> 0.2925 -0.11571311 3.05935792j << z ; z >> 0.2925 -0.04599984 0.26974951j Dipole MagDip Frequency Real Imaginary ----------------------------------------------------------- << x ; x >> 0.2950 0.63948605 -5.06124005j << x ; y >> 0.2950 0.49025846 -16.77735360j << x ; z >> 0.2950 -0.11813305 5.65614723j << y ; x >> 0.2950 -1.31619520 30.10408124j << y ; y >> 0.2950 -0.23253337 3.48276804j << y ; z >> 0.2950 0.37578934 -5.50313704j << z ; x >> 0.2950 1.20454894 -15.89462824j << z ; y >> 0.2950 -0.11425016 3.12577819j << z ; z >> 0.2950 -0.05662552 0.29359301j Dipole MagDip Frequency Real Imaginary ----------------------------------------------------------- << x ; x >> 0.2975 0.79482851 -5.41074131j << x ; y >> 0.2975 0.51388231 -17.04533768j << x ; z >> 0.2975 -0.13196151 5.71652756j << y ; x >> 0.2975 -1.43773533 30.82363620j << y ; y >> 0.2975 -0.28140376 3.60770430j << y ; z >> 0.2975 0.44304296 -5.70777487j << z ; x >> 0.2975 1.42192084 -16.55926276j << z ; y >> 0.2975 -0.10627618 3.19383563j << z ; z >> 0.2975 -0.07551610 0.32055118j Dipole MagDip Frequency Real Imaginary ----------------------------------------------------------- << x ; x >> 0.3000 1.03112178 -5.82813098j << x ; y >> 0.3000 0.55154685 -17.32059418j << x ; z >> 0.3000 -0.16136713 5.77754523j << y ; x >> 0.3000 -1.62607184 31.58626365j << y ; y >> 0.3000 -0.36006647 3.75118094j << y ; z >> 0.3000 0.54726247 -5.93963975j << z ; x >> 0.3000 1.74178599 -17.32361637j << z ; y >> 0.3000 -0.08395113 3.26421174j << z ; z >> 0.3000 -0.11189940 0.35013398j Dipole MagDip Frequency Real Imaginary ----------------------------------------------------------- << x ; x >> 0.3025 1.41681909 -6.31852995j << x ; y >> 0.3025 0.61930677 -17.59834346j << x ; z >> 0.3025 -0.22522146 5.83289316j << y ; x >> 0.3025 -1.95191606 32.37556436j << y ; y >> 0.3025 -0.49671675 3.91133383j << y ; z >> 0.3025 0.72242986 -6.19734376j << z ; x >> 0.3025 2.24691038 -18.19861452j << z ; y >> 0.3025 -0.02943424 3.34326301j << z ; z >> 0.3025 -0.18677659 0.37506582j Dipole MagDip Frequency Real Imaginary ----------------------------------------------------------- << x ; x >> 0.3050 2.08235360 -6.82116265j << x ; y >> 0.3050 0.74917937 -17.84908678j << x ; z >> 0.3050 -0.36126079 5.84673968j << y ; x >> 0.3050 -2.55504402 33.07128263j << y ; y >> 0.3050 -0.74599926 4.05347034j << y ; z >> 0.3050 1.03421113 -6.44062432j << z ; x >> 0.3050 3.09393617 -19.12160604j << z ; y >> 0.3050 0.09299383 3.46582515j << z ; z >> 0.3050 -0.34217685 0.35410268j Dipole MagDip Frequency Real Imaginary ----------------------------------------------------------- << x ; x >> 0.3075 3.11656421 -7.01727514j << x ; y >> 0.3075 0.95031013 -17.95352141j << x ; z >> 0.3075 -0.57971651 5.67622037j << y ; x >> 0.3075 -3.47804046 33.17263417j << y ; y >> 0.3075 -1.13747993 4.01868073j << y ; z >> 0.3075 1.51803555 -6.48157463j << z ; x >> 0.3075 4.40010099 -19.73774108j << z ; y >> 0.3075 0.29207607 3.76974467j << z ; z >> 0.3075 -0.58846399 0.12328513j Dipole MagDip Frequency Real Imaginary ----------------------------------------------------------- << x ; x >> 0.3100 3.88692503 -6.57490686j << x ; y >> 0.3100 0.97304326 -17.78374445j << x ; z >> 0.3100 -0.58218476 5.16818623j << y ; x >> 0.3100 -3.67248582 32.14700639j << y ; y >> 0.3100 -1.34820284 3.63972430j << y ; z >> 0.3100 1.79325731 -6.12281518j << z ; x >> 0.3100 5.46102622 -19.67667424j << z ; y >> 0.3100 0.27952255 4.40345475j << z ; z >> 0.3100 -0.57755757 -0.49406667j Dipole MagDip Frequency Real Imaginary ----------------------------------------------------------- << x ; x >> 0.3125 3.99880351 -6.59717263j << x ; y >> 0.3125 0.60732019 -17.69050208j << x ; z >> 0.3125 -0.11604651 4.73936642j << y ; x >> 0.3125 -2.26103528 31.49525726j << y ; y >> 0.3125 -1.14596426 3.42659125j << y ; z >> 0.3125 1.58429451 -5.97323112j << z ; x >> 0.3125 5.87468858 -20.21574626j << z ; y >> 0.3125 -0.19465070 4.96563597j << z ; z >> 0.3125 -0.01024320 -1.02013232j Dipole MagDip Frequency Real Imaginary ----------------------------------------------------------- << x ; x >> 0.3150 4.75239956 -7.44955715j << x ; y >> 0.3150 0.11960380 -17.81012281j << x ; z >> 0.3150 0.50709567 4.55282729j << y ; x >> 0.3150 -0.40612819 31.80854012j << y ; y >> 0.3150 -1.04323935 3.56050210j << y ; z >> 0.3150 1.50783029 -6.24971078j << z ; x >> 0.3150 7.23394878 -21.76696437j << z ; y >> 0.3150 -0.84085171 5.29632174j << z ; z >> 0.3150 0.77940411 -1.26218748j Dipole MagDip Frequency Real Imaginary ----------------------------------------------------------- << x ; x >> 0.3175 7.04184407 -8.23547464j << x ; y >> 0.3175 -0.52637319 -18.04929203j << x ; z >> 0.3175 1.34177426 4.50649503j << y ; x >> 0.3175 1.98961048 32.68735024j << y ; y >> 0.3175 -1.26049282 3.74353169j << y ; z >> 0.3175 1.83766301 -6.59311726j << z ; x >> 0.3175 10.76899696 -23.17907731j << z ; y >> 0.3175 -1.73454690 5.47448401j << z ; z >> 0.3175 1.90104295 -1.30025806j Dipole MagDip Frequency Real Imaginary ----------------------------------------------------------- << x ; x >> 0.3200 11.22007227 -6.91456690j << x ; y >> 0.3200 -1.47032539 -18.69930007j << x ; z >> 0.3200 2.56030888 4.98810800j << y ; x >> 0.3200 5.45441505 35.29047424j << y ; y >> 0.3200 -1.81185518 3.60476855j << y ; z >> 0.3200 2.59966602 -6.53377220j << z ; x >> 0.3200 17.04145625 -21.52207772j << z ; y >> 0.3200 -3.05537152 5.04480897j << z ; z >> 0.3200 3.58378849 -0.53196058j Dipole MagDip Frequency Real Imaginary ----------------------------------------------------------- << x ; x >> 0.3225 13.58196132 -0.81428323j << x ; y >> 0.3225 -2.05020049 -20.25816421j << x ; z >> 0.3225 3.28764895 6.64922752j << y ; x >> 0.3225 7.30928816 41.62370066j << y ; y >> 0.3225 -2.11310430 2.72928049j << y ; z >> 0.3225 3.03929206 -5.53722237j << z ; x >> 0.3225 20.63944887 -12.87991367j << z ; y >> 0.3225 -3.79568936 3.26288224j << z ; z >> 0.3225 4.51389533 2.01470368j Dipole MagDip Frequency Real Imaginary ----------------------------------------------------------- << x ; x >> 0.3250 9.78200961 4.36075951j << x ; y >> 0.3250 -1.47237942 -21.60982733j << x ; z >> 0.3250 2.46761932 8.03890659j << y ; x >> 0.3250 4.28132422 47.30416873j << y ; y >> 0.3250 -1.49922045 1.97068051j << y ; z >> 0.3250 2.29430438 -4.71989460j << z ; x >> 0.3250 15.19943366 -5.65115296j << z ; y >> 0.3250 -2.73268372 1.76111445j << z ; z >> 0.3250 3.10145852 4.21732642j Dipole MagDip Frequency Real Imaginary ----------------------------------------------------------- << x ; x >> 0.3275 5.49039166 5.08745659j << x ; y >> 0.3275 -0.92066753 -22.07651584j << x ; z >> 0.3275 1.59187931 8.26768259j << y ; x >> 0.3275 0.77650491 49.65139246j << y ; y >> 0.3275 -0.82100108 1.85174594j << y ; z >> 0.3275 1.47264122 -4.77131393j << z ; x >> 0.3275 9.09151393 -5.02152117j << z ; y >> 0.3275 -1.49332963 1.54486461j << z ; z >> 0.3275 1.47121486 4.77126540j Dipole MagDip Frequency Real Imaginary ----------------------------------------------------------- << x ; x >> 0.3300 2.87401798 4.41562479j << x ; y >> 0.3300 -0.97055086 -22.32802410j << x ; z >> 0.3300 1.30404720 8.14915695j << y ; x >> 0.3300 -1.52578583 51.06022630j << y ; y >> 0.3300 -0.41465390 1.89018177j << y ; z >> 0.3300 1.00780652 -5.08571108j << z ; x >> 0.3300 5.55701091 -6.50721305j << z ; y >> 0.3300 -0.68369217 1.74469096j << z ; z >> 0.3300 0.43005745 4.82086743j Dipole MagDip Frequency Real Imaginary ----------------------------------------------------------- << x ; x >> 0.3325 1.16912713 3.68527279j << x ; y >> 0.3325 -1.68422323 -23.00897244j << x ; z >> 0.3325 1.53872014 8.23486501j << y ; x >> 0.3325 -3.22857840 52.64207807j << y ; y >> 0.3325 -0.17505819 1.79370121j << y ; z >> 0.3325 0.76365693 -5.35182385j << z ; x >> 0.3325 3.55769261 -8.06937666j << z ; y >> 0.3325 -0.05684241 2.01908340j << z ; z >> 0.3325 -0.31548840 4.86225971j Dipole MagDip Frequency Real Imaginary ----------------------------------------------------------- << x ; x >> 0.3350 -0.19996159 3.03966564j << x ; y >> 0.3350 -2.40924737 -25.13234421j << x ; z >> 0.3350 1.86024181 9.10967879j << y ; x >> 0.3350 -4.88928377 54.63661497j << y ; y >> 0.3350 0.15669782 1.32526965j << y ; z >> 0.3350 0.53527893 -5.41726184j << z ; x >> 0.3350 2.20226066 -9.29992495j << z ; y >> 0.3350 0.49696802 2.44354417j << z ; z >> 0.3350 -0.96550552 4.92526475j Dipole MagDip Frequency Real Imaginary ----------------------------------------------------------- << x ; x >> 0.3375 -1.43677905 2.57966664j << x ; y >> 0.3375 -1.11007445 -28.00733857j << x ; z >> 0.3375 1.11965096 10.39076722j << y ; x >> 0.3375 -6.97117905 57.10858259j << y ; y >> 0.3375 1.14705724 0.61192538j << y ; z >> 0.3375 -0.01989630 -5.36105532j << z ; x >> 0.3375 0.90855525 -10.20650263j << z ; y >> 0.3375 0.81966348 2.90379749j << z ; z >> 0.3375 -1.53295537 5.09148839j Dipole MagDip Frequency Real Imaginary ----------------------------------------------------------- << x ; x >> 0.3400 -3.22012487 2.39247797j << x ; y >> 0.3400 1.52873268 -29.51237904j << x ; z >> 0.3400 -0.33868519 10.89443828j << y ; x >> 0.3400 -10.24182547 59.90121966j << y ; y >> 0.3400 3.01225859 0.17746877j << y ; z >> 0.3400 -1.04348644 -5.50430052j << z ; x >> 0.3400 -0.80432870 -10.98893998j << z ; y >> 0.3400 1.26647469 3.14215436j << z ; z >> 0.3400 -2.32195359 5.50339546j Dipole MagDip Frequency Real Imaginary ----------------------------------------------------------- << x ; x >> 0.3425 -6.44276739 1.41283420j << x ; y >> 0.3425 4.59809623 -29.76106696j << x ; z >> 0.3425 -2.02444859 10.58282094j << y ; x >> 0.3425 -15.77834063 61.65475243j << y ; y >> 0.3425 6.10772831 0.73124455j << y ; z >> 0.3425 -2.71408578 -6.35937216j << z ; x >> 0.3425 -3.51231024 -12.31743519j << z ; y >> 0.3425 2.32092393 3.65518055j << z ; z >> 0.3425 -3.76605922 5.82361646j Dipole MagDip Frequency Real Imaginary ----------------------------------------------------------- << x ; x >> 0.3450 -10.00299499 -3.19948791j << x ; y >> 0.3450 7.61844428 -27.77290323j << x ; z >> 0.3450 -3.41537720 8.71562967j << y ; x >> 0.3450 -22.01299701 58.42284659j << y ; y >> 0.3450 9.55833161 4.59842808j << y ; z >> 0.3450 -4.13550126 -9.42310166j << z ; x >> 0.3450 -6.68321036 -16.13013971j << z ; y >> 0.3450 3.52079120 5.64116181j << z ; z >> 0.3450 -5.76101961 5.10119376j Dipole MagDip Frequency Real Imaginary ----------------------------------------------------------- << x ; x >> 0.3475 -8.17411714 -10.07737945j << x ; y >> 0.3475 7.52988259 -24.34105638j << x ; z >> 0.3475 -2.12260863 6.28327950j << y ; x >> 0.3475 -20.68021840 52.50220038j << y ; y >> 0.3475 8.46158339 10.86424223j << y ; z >> 0.3475 -1.61574511 -13.10424711j << z ; x >> 0.3475 -6.68229550 -21.94161293j << z ; y >> 0.3475 2.55954752 8.59937564j << z ; z >> 0.3475 -6.84613507 3.16236077j Dipole MagDip Frequency Real Imaginary ----------------------------------------------------------- << x ; x >> 0.3500 -3.27994870 -12.33163818j << x ; y >> 0.3500 5.50124398 -23.25916575j << x ; z >> 0.3500 0.18687123 6.67823576j << y ; x >> 0.3500 -15.89331475 54.34831351j << y ; y >> 0.3500 4.08247362 13.97804658j << y ; z >> 0.3500 1.90384541 -12.08828946j << z ; x >> 0.3500 -4.36372107 -25.79737868j << z ; y >> 0.3500 0.25300187 9.84142702j << z ; z >> 0.3500 -6.62107712 1.16202678j Optical Rotatory Dispersion Spectrum ==================================== Frequency[a.u.] Frequency[eV] ORD[10^3 deg dm^-1 (g cm^-3)^-1] ------------------------------------------------------------------------ 0.2000 5.44228 0.55081736 0.2025 5.51031 0.58477847 0.2050 5.57833 0.62151407 0.2075 5.64636 0.66014207 0.2100 5.71439 0.70219634 0.2125 5.78242 0.74745937 0.2150 5.85045 0.79623465 0.2175 5.91848 0.84886039 0.2200 5.98650 0.90571430 0.2225 6.05453 0.96721905 0.2250 6.12256 1.03384875 0.2275 6.19059 1.10613635 0.2300 6.25862 1.18468248 0.2325 6.32665 1.27016577 0.2350 6.39468 1.36335502 0.2375 6.46270 1.46512375 0.2400 6.53073 1.57646736 0.2425 6.59876 1.69852384 0.2450 6.66679 1.83259855 0.2475 6.73482 1.98019424 0.2500 6.80285 2.14304747 0.2525 6.87088 2.32317312 0.2550 6.93890 2.52291919 0.2575 7.00693 2.74503449 0.2600 7.07496 2.99275299 0.2625 7.14299 3.26989980 0.2650 7.21102 3.58102504 0.2675 7.27905 3.93157471 0.2700 7.34707 4.32811064 0.2725 7.41510 4.77772929 0.2750 7.48313 5.29168565 0.2775 7.55116 5.88129273 0.2800 7.61919 6.56149667 0.2825 7.68722 7.35109711 0.2850 7.75525 8.27333867 0.2875 7.82327 9.35876943 0.2900 7.89130 10.64965508 0.2925 7.95933 12.19785661 0.2950 8.02736 14.07466148 0.2975 8.09539 16.37688231 0.3000 8.16342 19.23627804 0.3025 8.23144 22.82604345 0.3050 8.29947 27.33486811 0.3075 8.36750 32.83094595 0.3100 8.43553 39.47430160 0.3125 8.50356 48.62859532 0.3150 8.57159 60.25266523 0.3175 8.63962 68.28747664 0.3200 8.70764 45.64926599 0.3225 8.77567 -47.05902559 0.3250 8.84370 -127.30303223 0.3275 8.91173 -142.40959916 0.3300 8.97976 -136.34305274 0.3325 9.04779 -127.67848281 0.3350 9.11581 -115.56427070 0.3375 9.18384 -103.80526119 0.3400 9.25187 -101.92623640 0.3425 9.31990 -101.33208973 0.3450 9.38793 -83.27125511 0.3475 9.45596 -50.95892276 0.3500 9.52399 -36.49943643 !========================================================================================================================! ! VeloxChem execution completed at Tue Jun 16 11:46:13 2026. ! !========================================================================================================================! ! Total execution time is 24.11 sec. ! !========================================================================================================================! ! Rinkevicius, Z.; Li, X.; Vahtras, O.; Ahmadzadeh, K.; Brand, M.; Ringholm, M.; ! ! List, N. H.; Scheurer, M.; Scott, M.; Dreuw, A.; Norman, P. ! ! VeloxChem: A Python-driven Density-functional Theory Program for Spectroscopy ! ! Simulations in High-performance Computing Environments. ! ! WIREs Comput Mol Sci 2020, 10 (5), e1457. ! !========================================================================================================================!