!========================================================================================================================! ! ! ! VELOXCHEM ! ! AN ELECTRONIC STRUCTURE CODE ! ! ! ! Copyright 2018-2025 VeloxChem developers ! !========================================================================================================================! ! VeloxChem execution started at Mon Mar 9 16:57:36 2026. ! !========================================================================================================================! * Info * Using 32 OpenMP threads per MPI process. * Info * Reading input file alanine-cpp.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: absorption (cpp) * Info * frequencies: 0.20-0.35 (0.0025) * Info * damping: 0.0045563 * Info * @end Molecular Geometry (Angstroms) ================================ Atom Coordinate X Coordinate Y Coordinate Z O 1.454000000000 -1.046300000000 -0.260000000000 O 1.249700000000 1.118200000000 0.400500000000 N -1.412800000000 1.150100000000 -0.173400000000 C -0.709300000000 -0.111500000000 -0.395100000000 C -1.329100000000 -1.203800000000 0.466000000000 C 0.747500000000 0.093300000000 -0.038000000000 H -0.777200000000 -0.369800000000 -1.456900000000 H -2.399700000000 -1.308900000000 0.258300000000 H -0.859000000000 -2.173600000000 0.269500000000 H -1.207100000000 -0.993000000000 1.534900000000 H -0.975000000000 1.892300000000 -0.717500000000 H -1.341800000000 1.425100000000 0.805500000000 H 2.401500000000 -0.939500000000 -0.029400000000 Molecular charge : 0 Spin multiplicity : 1 Number of atoms : 13 Number of alpha electrons : 24 Number of beta electrons : 24 * Info * Reading basis set from file: /home/linares/miniconda3/envs/vlx-github/lib/python3.12/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) N (3S,2P,1D) (7S,4P,1D) C (3S,2P,1D) (7S,4P,1D) H (2S,1P) (4S,1P) Contracted Basis Functions : 119 Primitive Basis Functions : 193 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: 249.6976169002 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 (v6.2.2). 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 176425 points generated in 0.11 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: -321.446722891568 a.u. Time: 0.26 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 0.01 sec. Iter. | Kohn-Sham Energy | Energy Change | Gradient Norm | Max. Gradient | Density Change -------------------------------------------------------------------------------------------- 1 -323.349244709600 0.0000000000 0.37657040 0.02582794 0.00000000 2 -323.355828727966 -0.0065840184 0.29336305 0.01603149 0.23971383 3 -323.363609625394 -0.0077808974 0.10377147 0.00695685 0.10944077 4 -323.364523587974 -0.0009139626 0.02463299 0.00138580 0.03454835 5 -323.364577138569 -0.0000535506 0.00826288 0.00054191 0.01013407 6 -323.364583448234 -0.0000063097 0.00244966 0.00014644 0.00286986 7 -323.364584100657 -0.0000006524 0.00031097 0.00001778 0.00112460 8 -323.364584119101 -0.0000000184 0.00019961 0.00000866 0.00029193 9 -323.364584124124 -0.0000000050 0.00003776 0.00000134 0.00009183 10 -323.364584124323 -0.0000000002 0.00001162 0.00000039 0.00002419 11 -323.364584124336 -0.0000000000 0.00000608 0.00000023 0.00000616 12 -323.364584124341 -0.0000000000 0.00000074 0.00000003 0.00000227 * Info * Checkpoint written to file: alanine-cpp_scf.h5 * Info * SCF results written to file: alanine-cpp.h5 *** SCF converged in 12 iterations. Time: 6.14 sec. Spin-Restricted Kohn-Sham: -------------------------- Total Energy : -323.3645841243 a.u. Electronic Energy : -573.0622010245 a.u. Nuclear Repulsion Energy : 249.6976169002 a.u. ------------------------------------ Gradient Norm : 0.0000007436 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. 20: -------------------------- Occupation: 2.000 Energy: -0.43746 a.u. ( 3 N 1p-1: 0.25) ( 4 C 1p-1: 0.27) ( 5 C 1p-1: -0.37) ( 5 C 2p-1: -0.15) ( 9 H 1s : 0.31) ( 11 H 1s : -0.18) Molecular Orbital No. 21: -------------------------- Occupation: 2.000 Energy: -0.42824 a.u. ( 4 C 1p0 : 0.33) ( 5 C 1p0 : -0.30) ( 7 H 1s : -0.29) ( 10 H 1s : -0.25) Molecular Orbital No. 22: -------------------------- Occupation: 2.000 Energy: -0.38978 a.u. ( 1 O 1p0 : 0.42) ( 1 O 2p0 : 0.33) ( 2 O 1p0 : -0.41) ( 2 O 2p0 : -0.29) Molecular Orbital No. 23: -------------------------- Occupation: 2.000 Energy: -0.34770 a.u. ( 1 O 1p-1: -0.23) ( 1 O 2p-1: -0.18) ( 2 O 1p+1: 0.51) ( 2 O 1p-1: -0.25) ( 2 O 2p+1: 0.36) ( 2 O 2p-1: -0.17) ( 4 C 3s : 0.27) ( 4 C 1p+1: 0.17) ( 4 C 2p+1: 0.16) Molecular Orbital No. 24: -------------------------- Occupation: 2.000 Energy: -0.30509 a.u. ( 3 N 2s : 0.17) ( 3 N 3s : 0.20) ( 3 N 1p+1: 0.52) ( 3 N 2p+1: -0.43) ( 6 C 1p+1: -0.17) Molecular Orbital No. 25: -------------------------- Occupation: 0.000 Energy: 0.05252 a.u. ( 1 O 1p0 : 0.21) ( 1 O 2p0 : 0.22) ( 2 O 1p0 : 0.35) ( 2 O 2p0 : 0.36) ( 4 C 2p+1: 0.16) ( 4 C 2p0 : -0.31) ( 5 C 3s : 0.75) ( 5 C 2p-1: 0.21) ( 6 C 1p-1: 0.17) ( 6 C 1p0 : -0.50) ( 6 C 2p0 : -0.44) ( 7 H 2s : -0.47) ( 8 H 2s : -0.36) ( 10 H 2s : -0.23) Molecular Orbital No. 26: -------------------------- Occupation: 0.000 Energy: 0.09139 a.u. ( 1 O 2s : 0.17) ( 1 O 3s : 0.66) ( 1 O 1p+1: 0.21) ( 1 O 2p+1: 0.33) ( 2 O 3s : 0.16) ( 3 N 2p-1: 0.19) ( 4 C 3s : 1.14) ( 4 C 2p+1: 0.18) ( 5 C 3s : 0.55) ( 5 C 2p-1: -0.29) ( 6 C 3s : -0.53) ( 6 C 2p+1: 0.29) ( 7 H 2s : -0.41) ( 8 H 2s : -0.23) ( 9 H 2s : -0.49) ( 10 H 2s : -0.35) ( 11 H 2s : -0.25) ( 12 H 2s : -0.21) ( 13 H 2s : -1.20) Molecular Orbital No. 27: -------------------------- Occupation: 0.000 Energy: 0.11254 a.u. ( 1 O 3s : -0.16) ( 1 O 2p+1: -0.22) ( 2 O 3s : 0.17) ( 3 N 3s : 1.09) ( 3 N 2p+1: 0.20) ( 3 N 2p-1: 0.17) ( 4 C 3s : 0.48) ( 4 C 2p-1: -0.38) ( 4 C 2p0 : -0.35) ( 5 C 3s : 0.88) ( 5 C 2p-1: -0.18) ( 5 C 2p0 : 0.30) ( 6 C 3s : -0.40) ( 6 C 2p+1: -0.22) ( 7 H 2s : -0.67) ( 8 H 2s : -0.38) ( 9 H 2s : -0.50) ( 10 H 2s : -0.54) ( 11 H 2s : -0.72) ( 12 H 2s : -0.62) ( 13 H 2s : 0.71) Molecular Orbital No. 28: -------------------------- Occupation: 0.000 Energy: 0.13704 a.u. ( 3 N 2p0 : 0.26) ( 4 C 3s : -1.40) ( 4 C 1p0 : 0.17) ( 4 C 2p-1: 0.33) ( 4 C 2p0 : 0.51) ( 5 C 3s : 1.56) ( 5 C 1p0 : 0.17) ( 5 C 2p-1: 0.20) ( 5 C 2p0 : 0.37) ( 7 H 2s : 1.47) ( 8 H 2s : -0.34) ( 10 H 2s : -1.33) ( 11 H 2s : 0.47) ( 12 H 2s : -0.62) Molecular Orbital No. 29: -------------------------- Occupation: 0.000 Energy: 0.14901 a.u. ( 3 N 3s : -1.08) ( 3 N 2p+1: -0.18) ( 3 N 2p-1: -0.16) ( 4 C 3s : 0.17) ( 4 C 2p-1: 0.27) ( 4 C 2p0 : -0.42) ( 5 C 3s : 2.09) ( 5 C 2p-1: -0.26) ( 7 H 2s : -0.66) ( 8 H 2s : -1.08) ( 9 H 2s : -0.99) ( 10 H 2s : -0.61) ( 11 H 2s : 0.68) ( 12 H 2s : 0.74) ( 13 H 2s : 0.24) Ground State Dipole Moment ---------------------------- X : 0.324034 a.u. 0.823612 Debye Y : -0.550144 a.u. -1.398326 Debye Z : -0.060688 a.u. -0.154254 Debye Total : 0.641357 a.u. 1.630168 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 (v6.2.2). 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 176425 points generated in 0.14 sec. * Info * Processing 14 Fock builds... * Info * 13 gerade trial vectors in reduced space * Info * 14 ungerade trial vectors in reduced space * Info * 18.82 MB of memory used for subspace procedure on the master node * Info * 114.95 GB of memory available for the solver on the master node *** Iteration: 1 * Residuals (Max,Min): 7.40e-01 and 1.30e-01 Operator: electric dipole (xyz) <>_0.2000 : -50.20798154 -0.43052718j Residual Norm: 0.45396509 <>_0.2025 : -50.44754486 -0.44629301j Residual Norm: 0.45037231 <>_0.2050 : -50.69583225 -0.46377291j Residual Norm: 0.44639513 <>_0.2075 : -50.95366199 -0.48370653j Residual Norm: 0.44184668 <>_0.2100 : -51.22203094 -0.50744853j Residual Norm: 0.43639163 <>_0.2125 : -51.50197918 -0.53767488j Residual Norm: 0.42939825 <>_0.2150 : -51.79360522 -0.57999733j Residual Norm: 0.41965854 <>_0.2175 : -52.09096618 -0.64568401j Residual Norm: 0.40518209 <>_0.2200 : -52.36311725 -0.74466789j Residual Norm: 0.38561883 <>_0.2225 : -52.56061172 -0.81712335j Residual Norm: 0.37324146 <>_0.2250 : -52.78044174 -0.77957044j Residual Norm: 0.38092089 <>_0.2275 : -53.09485164 -0.73381167j Residual Norm: 0.39144776 <>_0.2300 : -53.44543913 -0.72695674j Residual Norm: 0.39500044 <>_0.2325 : -53.79777188 -0.73919816j Residual Norm: 0.39546151 <>_0.2350 : -54.16090286 -0.74466734j Residual Norm: 0.39774999 <>_0.2375 : -54.55057501 -0.75339463j Residual Norm: 0.39878401 <>_0.2400 : -54.96006042 -0.77252475j Residual Norm: 0.39740663 <>_0.2425 : -55.38632074 -0.79950301j Residual Norm: 0.39455020 <>_0.2450 : -55.83031350 -0.83231477j Residual Norm: 0.39083622 <>_0.2475 : -56.29403957 -0.87021368j Residual Norm: 0.38654955 <>_0.2500 : -56.77983557 -0.91318043j Residual Norm: 0.38181387 <>_0.2525 : -57.29031437 -0.96164844j Residual Norm: 0.37667561 <>_0.2550 : -57.82845156 -1.01642725j Residual Norm: 0.37113804 <>_0.2575 : -58.39772297 -1.07874217j Residual Norm: 0.36517385 <>_0.2600 : -59.00228880 -1.15037530j Residual Norm: 0.35872698 <>_0.2625 : -59.64724443 -1.23394553j Residual Norm: 0.35170710 <>_0.2650 : -60.33896916 -1.33343324j Residual Norm: 0.34397580 <>_0.2675 : -61.08560267 -1.45519079j Residual Norm: 0.33532116 <>_0.2700 : -61.89761666 -1.60999539j Residual Norm: 0.32541341 <>_0.2725 : -62.78809035 -1.81748726j Residual Norm: 0.31373272 <>_0.2750 : -63.77053371 -2.11629488j Residual Norm: 0.29947429 <>_0.2775 : -64.84352374 -2.58694553j Residual Norm: 0.28154843 <>_0.2800 : -65.91230064 -3.38665477j Residual Norm: 0.25933132 <>_0.2825 : -66.51860455 -4.61187801j Residual Norm: 0.23619504 <>_0.2850 : -66.10475534 -5.32144341j Residual Norm: 0.22436471 <>_0.2875 : -66.15564306 -4.63792507j Residual Norm: 0.23088631 <>_0.2900 : -67.37610170 -3.97323583j Residual Norm: 0.24209969 <>_0.2925 : -69.06742832 -3.78882986j Residual Norm: 0.24727360 <>_0.2950 : -70.96723403 -3.94026615j Residual Norm: 0.24593340 <>_0.2975 : -73.07087361 -4.33849663j Residual Norm: 0.24010732 <>_0.3000 : -75.44400743 -4.97972511j Residual Norm: 0.23133817 <>_0.3025 : -78.18444801 -5.92689115j Residual Norm: 0.22051708 <>_0.3050 : -81.42380964 -7.32258859j Residual Norm: 0.20814947 <>_0.3075 : -85.33645616 -9.44505098j Residual Norm: 0.19457058 <>_0.3100 : -90.13066698 -12.84641942j Residual Norm: 0.18010581 <>_0.3125 : -95.92362693 -18.67905915j Residual Norm: 0.16523191 <>_0.3150 : -102.02509450 -29.39029286j Residual Norm: 0.15079534 <>_0.3175 : -103.64814515 -49.04845786j Residual Norm: 0.13831644 <>_0.3200 : -85.27345294 -73.59184871j Residual Norm: 0.13025130 <>_0.3225 : -49.48070472 -70.67536002j Residual Norm: 0.12965346 <>_0.3250 : -36.48672851 -46.32649997j Residual Norm: 0.13855993 <>_0.3275 : -40.68381939 -29.63084944j Residual Norm: 0.15613673 <>_0.3300 : -48.47231336 -21.44667640j Residual Norm: 0.17883162 <>_0.3325 : -56.39326940 -18.05349674j Residual Norm: 0.20215703 <>_0.3350 : -64.20398207 -17.66421533j Residual Norm: 0.22238300 <>_0.3375 : -72.29351845 -19.96998814j Residual Norm: 0.23751531 <>_0.3400 : -80.99397360 -25.92954960j Residual Norm: 0.24740381 <>_0.3425 : -89.61480016 -38.36732807j Residual Norm: 0.25314576 <>_0.3450 : -92.38140619 -62.37380483j Residual Norm: 0.25630207 <>_0.3475 : -69.67367932 -93.56814814j Residual Norm: 0.25833844 <>_0.3500 : -22.50459580 -90.63137634j Residual Norm: 0.26037173 <>_0.2000 : -48.15132726 -0.30553186j Residual Norm: 0.73999475 <>_0.2025 : -48.32102071 -0.31948619j Residual Norm: 0.73219041 <>_0.2050 : -48.49826708 -0.33664981j Residual Norm: 0.72229939 <>_0.2075 : -48.68449478 -0.35887211j Residual Norm: 0.70928184 <>_0.2100 : -48.88156616 -0.38959263j Residual Norm: 0.69142415 <>_0.2125 : -49.09144911 -0.43565715j Residual Norm: 0.66589530 <>_0.2150 : -49.31375245 -0.51145890j Residual Norm: 0.62835357 <>_0.2175 : -49.53288078 -0.64594078j Residual Norm: 0.57444675 <>_0.2200 : -49.67018857 -0.86524244j Residual Norm: 0.51081859 <>_0.2225 : -49.60025755 -1.02066781j Residual Norm: 0.47734365 <>_0.2250 : -49.56632583 -0.90660889j Residual Norm: 0.50261444 <>_0.2275 : -49.74357864 -0.79072690j Residual Norm: 0.53452573 <>_0.2300 : -49.95370648 -0.80352315j Residual Norm: 0.53261154 <>_0.2325 : -50.05154767 -0.84285453j Residual Norm: 0.52254430 <>_0.2350 : -50.14138595 -0.74193541j Residual Norm: 0.55415308 <>_0.2375 : -50.35507209 -0.61959143j Residual Norm: 0.60310433 <>_0.2400 : -50.61865549 -0.55199063j Residual Norm: 0.63877825 <>_0.2425 : -50.88998853 -0.52107985j Residual Norm: 0.66004413 <>_0.2450 : -51.16183960 -0.50956358j Residual Norm: 0.67187011 <>_0.2475 : -51.43514743 -0.50895727j Residual Norm: 0.67782386 <>_0.2500 : -51.71208315 -0.51533130j Residual Norm: 0.67992886 <>_0.2525 : -51.99479474 -0.52690302j Residual Norm: 0.67927265 <>_0.2550 : -52.28531648 -0.54300808j Residual Norm: 0.67640218 <>_0.2575 : -52.58570066 -0.56369610j Residual Norm: 0.67152637 <>_0.2600 : -52.89819626 -0.58963120j Residual Norm: 0.66460588 <>_0.2625 : -53.22546030 -0.62220125j Residual Norm: 0.65537443 <>_0.2650 : -53.57082476 -0.66386686j Residual Norm: 0.64330860 <>_0.2675 : -53.93864385 -0.71891929j Residual Norm: 0.62754722 <>_0.2700 : -54.33469505 -0.79508315j Residual Norm: 0.60675545 <>_0.2725 : -54.76631504 -0.90703853j Residual Norm: 0.57894946 <>_0.2750 : -55.24052415 -1.08452048j Residual Norm: 0.54141717 <>_0.2775 : -55.75146199 -1.39071684j Residual Norm: 0.49133307 <>_0.2800 : -56.21686709 -1.95021900j Residual Norm: 0.42903437 <>_0.2825 : -56.25964535 -2.83783967j Residual Norm: 0.36768195 <>_0.2850 : -55.42070621 -3.28955071j Residual Norm: 0.34227668 <>_0.2875 : -54.88796227 -2.59134463j Residual Norm: 0.37422465 <>_0.2900 : -55.21643672 -1.87560518j Residual Norm: 0.43183336 <>_0.2925 : -55.82373780 -1.50405549j Residual Norm: 0.48096509 <>_0.2950 : -56.47405259 -1.34419168j Residual Norm: 0.51172650 <>_0.2975 : -57.13162555 -1.30018935j Residual Norm: 0.52568121 <>_0.3000 : -57.80596596 -1.33157271j Residual Norm: 0.52620650 <>_0.3025 : -58.51602994 -1.42807388j Residual Norm: 0.51568534 <>_0.3050 : -59.28477659 -1.59990387j Residual Norm: 0.49524580 <>_0.3075 : -60.13972890 -1.88060141j Residual Norm: 0.46511170 <>_0.3100 : -61.11190694 -2.34419280j Residual Norm: 0.42515043 <>_0.3125 : -62.21850341 -3.14989043j Residual Norm: 0.37580136 <>_0.3150 : -63.36247664 -4.63897624j Residual Norm: 0.31996874 <>_0.3175 : -63.87096340 -7.38013623j Residual Norm: 0.26687188 <>_0.3200 : -61.56395445 -10.80068890j Residual Norm: 0.23686277 <>_0.3225 : -56.79997058 -10.35794659j Residual Norm: 0.25220003 <>_0.3250 : -55.21740956 -6.89237899j Residual Norm: 0.30778037 <>_0.3275 : -56.02153882 -4.47720909j Residual Norm: 0.37918089 <>_0.3300 : -57.29248718 -3.21907230j Residual Norm: 0.44859427 <>_0.3325 : -58.52831387 -2.57190624j Residual Norm: 0.50791034 <>_0.3350 : -59.67179521 -2.24084235j Residual Norm: 0.55451863 <>_0.3375 : -60.74918611 -2.09609098j Residual Norm: 0.58789806 <>_0.3400 : -61.79290240 -2.09177956j Residual Norm: 0.60726109 <>_0.3425 : -62.81638720 -2.23935403j Residual Norm: 0.60977019 <>_0.3450 : -63.75480575 -2.59835661j Residual Norm: 0.59084496 <>_0.3475 : -64.33899254 -3.09896768j Residual Norm: 0.55742368 <>_0.3500 : -64.59942277 -3.13941304j Residual Norm: 0.55127569 <>_0.2000 : -39.22598145 -0.28163995j Residual Norm: 0.41062553 <>_0.2025 : -39.38256470 -0.29986489j Residual Norm: 0.40456174 <>_0.2050 : -39.54891371 -0.32344722j Residual Norm: 0.39692733 <>_0.2075 : -39.72737920 -0.35559294j Residual Norm: 0.38700991 <>_0.2100 : -39.92104864 -0.40228872j Residual Norm: 0.37372504 <>_0.2125 : -40.13315766 -0.47548887j Residual Norm: 0.35548683 <>_0.2150 : -40.36273122 -0.60038797j Residual Norm: 0.33031411 <>_0.2175 : -40.58192002 -0.82770864j Residual Norm: 0.29710481 <>_0.2200 : -40.65163332 -1.20298378j Residual Norm: 0.26026598 <>_0.2225 : -40.35028280 -1.46297111j Residual Norm: 0.23608134 <>_0.2250 : -40.10657180 -1.24291659j Residual Norm: 0.23875989 <>_0.2275 : -40.23144415 -1.01013603j Residual Norm: 0.25172469 <>_0.2300 : -40.42230817 -0.98972808j Residual Norm: 0.25122851 <>_0.2325 : -40.44619244 -1.02290144j Residual Norm: 0.24458374 <>_0.2350 : -40.45211915 -0.85722219j Residual Norm: 0.25947634 <>_0.2375 : -40.63314636 -0.66325841j Residual Norm: 0.28863870 <>_0.2400 : -40.88084451 -0.55090412j Residual Norm: 0.31400927 <>_0.2425 : -41.13334418 -0.49263510j Residual Norm: 0.33180335 <>_0.2450 : -41.37980909 -0.46239658j Residual Norm: 0.34365788 <>_0.2475 : -41.62118116 -0.44719660j Residual Norm: 0.35148227 <>_0.2500 : -41.85998932 -0.44073744j Residual Norm: 0.35661148 <>_0.2525 : -42.09847637 -0.43979217j Residual Norm: 0.35990191 <>_0.2550 : -42.33840785 -0.44260263j Residual Norm: 0.36190115 <>_0.2575 : -42.58117071 -0.44816230j Residual Norm: 0.36296630 <>_0.2600 : -42.82788980 -0.45587697j Residual Norm: 0.36333618 <>_0.2625 : -43.07951839 -0.46539496j Residual Norm: 0.36317454 <>_0.2650 : -43.33690372 -0.47651917j Residual Norm: 0.36259592 <>_0.2675 : -43.60083487 -0.48916295j Residual Norm: 0.36168111 <>_0.2700 : -43.87207900 -0.50333438j Residual Norm: 0.36048523 <>_0.2725 : -44.15140763 -0.51914891j Residual Norm: 0.35903827 <>_0.2750 : -44.43960136 -0.53688741j Residual Norm: 0.35733113 <>_0.2775 : -44.73736269 -0.55714494j Residual Norm: 0.35526073 <>_0.2800 : -45.04480178 -0.58106259j Residual Norm: 0.35245816 <>_0.2825 : -45.35962792 -0.60939927j Residual Norm: 0.34806441 <>_0.2850 : -45.67894584 -0.63594127j Residual Norm: 0.34250997 <>_0.2875 : -46.01372375 -0.65493544j Residual Norm: 0.33936645 <>_0.2900 : -46.36976526 -0.67610889j Residual Norm: 0.33783967 <>_0.2925 : -46.74352175 -0.70281294j Residual Norm: 0.33612072 <>_0.2950 : -47.13452809 -0.73435197j Residual Norm: 0.33394066 <>_0.2975 : -47.54422280 -0.77044842j Residual Norm: 0.33137975 <>_0.3000 : -47.97471226 -0.81144373j Residual Norm: 0.32851072 <>_0.3025 : -48.42854678 -0.85816338j Residual Norm: 0.32536378 <>_0.3050 : -48.90877236 -0.91196969j Residual Norm: 0.32192668 <>_0.3075 : -49.41904888 -0.97504489j Residual Norm: 0.31813143 <>_0.3100 : -49.96371121 -1.05107815j Residual Norm: 0.31380860 <>_0.3125 : -50.54732372 -1.14684690j Residual Norm: 0.30856842 <>_0.3150 : -51.17154084 -1.27553413j Residual Norm: 0.30153285 <>_0.3175 : -51.82012437 -1.45838637j Residual Norm: 0.29109732 <>_0.3200 : -52.42856277 -1.67983019j Residual Norm: 0.27755889 <>_0.3225 : -53.01785452 -1.79458162j Residual Norm: 0.27065948 <>_0.3250 : -53.78547315 -1.83645385j Residual Norm: 0.27314496 <>_0.3275 : -54.72016280 -1.94830551j Residual Norm: 0.27580182 <>_0.3300 : -55.77812507 -2.14610177j Residual Norm: 0.27628871 <>_0.3325 : -56.96861215 -2.43045821j Residual Norm: 0.27539042 <>_0.3350 : -58.32435269 -2.82059983j Residual Norm: 0.27387172 <>_0.3375 : -59.89286457 -3.35946010j Residual Norm: 0.27220730 <>_0.3400 : -61.73635898 -4.12699399j Residual Norm: 0.27067733 <>_0.3425 : -63.92331900 -5.27159284j Residual Norm: 0.26938535 <>_0.3450 : -66.46703798 -7.05421892j Residual Norm: 0.26814506 <>_0.3475 : -69.17795933 -9.72315992j Residual Norm: 0.26659833 <>_0.3500 : -72.22499505 -13.21550371j Residual Norm: 0.26621821 * Info * Processing 19 Fock builds... * Info * 32 gerade trial vectors in reduced space * Info * 33 ungerade trial vectors in reduced space * Info * 20.21 MB of memory used for subspace procedure on the master node * Info * 114.89 GB of memory available for the solver on the master node *** Iteration: 2 * Residuals (Max,Min): 1.24e-01 and 4.94e-02 Operator: electric dipole (xyz) <>_0.2000 : -53.85280157 -0.53671758j Residual Norm: 0.10352009 <>_0.2025 : -54.14932514 -0.56853165j Residual Norm: 0.10234558 <>_0.2050 : -54.45915300 -0.61250547j Residual Norm: 0.10064703 <>_0.2075 : -54.77873192 -0.68022033j Residual Norm: 0.09799042 <>_0.2100 : -55.08356135 -0.78919029j Residual Norm: 0.09390608 <>_0.2125 : -55.30350290 -0.90916345j Residual Norm: 0.08971774 <>_0.2150 : -55.47909967 -0.89776694j Residual Norm: 0.08977469 <>_0.2175 : -55.77376088 -0.81542606j Residual Norm: 0.09286868 <>_0.2200 : -56.14478119 -0.77294769j Residual Norm: 0.09516000 <>_0.2225 : -56.54023981 -0.76763637j Residual Norm: 0.09611320 <>_0.2250 : -56.94697002 -0.78605015j Residual Norm: 0.09609309 <>_0.2275 : -57.35750092 -0.82188789j Residual Norm: 0.09544011 <>_0.2300 : -57.76339987 -0.85729689j Residual Norm: 0.09504982 <>_0.2325 : -58.18935012 -0.87385079j Residual Norm: 0.09547884 <>_0.2350 : -58.65148020 -0.89348237j Residual Norm: 0.09569327 <>_0.2375 : -59.14015373 -0.92497493j Residual Norm: 0.09545451 <>_0.2400 : -59.65253269 -0.96610657j Residual Norm: 0.09494120 <>_0.2425 : -60.19052371 -1.01557225j Residual Norm: 0.09426266 <>_0.2450 : -60.75751494 -1.07365389j Residual Norm: 0.09346418 <>_0.2475 : -61.35775184 -1.14184349j Residual Norm: 0.09256030 <>_0.2500 : -61.99646775 -1.22291933j Residual Norm: 0.09154934 <>_0.2525 : -62.68026429 -1.32153564j Residual Norm: 0.09041811 <>_0.2550 : -63.41764635 -1.44559188j Residual Norm: 0.08914219 <>_0.2575 : -64.21956117 -1.60919580j Residual Norm: 0.08768416 <>_0.2600 : -65.09905806 -1.83930170j Residual Norm: 0.08599289 <>_0.2625 : -66.06553523 -2.19107696j Residual Norm: 0.08401510 <>_0.2650 : -67.09139749 -2.78049041j Residual Norm: 0.08175784 <>_0.2675 : -67.95852097 -3.79984896j Residual Norm: 0.07949315 <>_0.2700 : -67.94737109 -5.06289274j Residual Norm: 0.07806033 <>_0.2725 : -67.18258155 -5.05875433j Residual Norm: 0.07832531 <>_0.2750 : -67.55765364 -4.06804049j Residual Norm: 0.07960652 <>_0.2775 : -68.82462435 -3.45892089j Residual Norm: 0.08050889 <>_0.2800 : -70.36000267 -3.27798181j Residual Norm: 0.08061221 <>_0.2825 : -72.01918399 -3.35675408j Residual Norm: 0.08012350 <>_0.2850 : -73.81374871 -3.61675248j Residual Norm: 0.07930494 <>_0.2875 : -75.79387989 -4.04437313j Residual Norm: 0.07834472 <>_0.2900 : -78.02792946 -4.66974977j Residual Norm: 0.07737954 <>_0.2925 : -80.60499603 -5.56875995j Residual Norm: 0.07652988 <>_0.2950 : -83.64340814 -6.88801505j Residual Norm: 0.07592605 <>_0.2975 : -87.29696654 -8.90809016j Residual Norm: 0.07572695 <>_0.3000 : -91.73104196 -12.19140709j Residual Norm: 0.07613230 <>_0.3025 : -96.93149917 -17.92277792j Residual Norm: 0.07738356 <>_0.3050 : -101.69663434 -28.51176741j Residual Norm: 0.07973425 <>_0.3075 : -99.75707041 -46.45554315j Residual Norm: 0.08332551 <>_0.3100 : -79.78005739 -60.63294855j Residual Norm: 0.08778342 <>_0.3125 : -59.59335751 -51.68411988j Residual Norm: 0.09154890 <>_0.3150 : -56.40643843 -39.99599920j Residual Norm: 0.09164149 <>_0.3175 : -55.57032069 -35.49680329j Residual Norm: 0.08742076 <>_0.3200 : -53.68775346 -28.93386352j Residual Norm: 0.08592598 <>_0.3225 : -57.27870129 -22.42242472j Residual Norm: 0.08917432 <>_0.3250 : -63.36194742 -20.65237130j Residual Norm: 0.09225862 <>_0.3275 : -68.23400017 -23.99889562j Residual Norm: 0.09200899 <>_0.3300 : -66.66766695 -30.69291473j Residual Norm: 0.08906989 <>_0.3325 : -58.03208511 -30.03065308j Residual Norm: 0.08679694 <>_0.3350 : -55.87744184 -21.60342156j Residual Norm: 0.08792322 <>_0.3375 : -59.85275405 -15.55449099j Residual Norm: 0.09233760 <>_0.3400 : -65.22714247 -12.64534785j Residual Norm: 0.09838683 <>_0.3425 : -70.74785916 -11.58093985j Residual Norm: 0.10471627 <>_0.3450 : -76.38346331 -11.69304511j Residual Norm: 0.11071459 <>_0.3475 : -82.37242339 -12.80694075j Residual Norm: 0.11626991 <>_0.3500 : -89.03692562 -15.09356430j Residual Norm: 0.12150080 <>_0.2000 : -55.66922161 -0.53152648j Residual Norm: 0.11300126 <>_0.2025 : -55.96123937 -0.57361479j Residual Norm: 0.11108734 <>_0.2050 : -56.26925370 -0.63607905j Residual Norm: 0.10819994 <>_0.2075 : -56.58728882 -0.73859389j Residual Norm: 0.10370078 <>_0.2100 : -56.87440868 -0.91097603j Residual Norm: 0.09720521 <>_0.2125 : -57.01343350 -1.10343036j Residual Norm: 0.09129226 <>_0.2150 : -57.07280264 -1.07913407j Residual Norm: 0.09191920 <>_0.2175 : -57.32700564 -0.94240244j Residual Norm: 0.09676175 <>_0.2200 : -57.70524972 -0.88522956j Residual Norm: 0.09974512 <>_0.2225 : -58.11854361 -0.91692337j Residual Norm: 0.09933842 <>_0.2250 : -58.52651319 -1.04279862j Residual Norm: 0.09539676 <>_0.2275 : -58.83341903 -1.27335339j Residual Norm: 0.08868819 <>_0.2300 : -58.90644933 -1.41704901j Residual Norm: 0.08477994 <>_0.2325 : -59.04069960 -1.25107220j Residual Norm: 0.08912987 <>_0.2350 : -59.41918097 -1.06679870j Residual Norm: 0.09609899 <>_0.2375 : -59.88793529 -0.97761431j Residual Norm: 0.10109518 <>_0.2400 : -60.37893103 -0.94866698j Residual Norm: 0.10401742 <>_0.2425 : -60.88168658 -0.95238355j Residual Norm: 0.10559532 <>_0.2450 : -61.39879745 -0.97619123j Residual Norm: 0.10633775 <>_0.2475 : -61.93525609 -1.01521662j Residual Norm: 0.10652057 <>_0.2500 : -62.49665831 -1.06867659j Residual Norm: 0.10627563 <>_0.2525 : -63.08928900 -1.13880021j Residual Norm: 0.10564475 <>_0.2550 : -63.72063492 -1.23132594j Residual Norm: 0.10460196 <>_0.2575 : -64.39991716 -1.35778142j Residual Norm: 0.10305538 <>_0.2600 : -65.13780990 -1.54118187j Residual Norm: 0.10083910 <>_0.2625 : -65.94131629 -1.82954035j Residual Norm: 0.09772216 <>_0.2650 : -66.78411977 -2.32468353j Residual Norm: 0.09354119 <>_0.2675 : -67.47022129 -3.19592837j Residual Norm: 0.08876497 <>_0.2700 : -67.35787880 -4.27621590j Residual Norm: 0.08561687 <>_0.2725 : -66.55357955 -4.22230975j Residual Norm: 0.08718799 <>_0.2750 : -66.73238450 -3.28002224j Residual Norm: 0.09263202 <>_0.2775 : -67.66705717 -2.65905856j Residual Norm: 0.09820186 <>_0.2800 : -68.79464726 -2.39421531j Residual Norm: 0.10216842 <>_0.2825 : -69.97378100 -2.32628464j Residual Norm: 0.10463950 <>_0.2850 : -71.19677636 -2.37085038j Residual Norm: 0.10610824 <>_0.2875 : -72.48305549 -2.49261627j Residual Norm: 0.10696345 <>_0.2900 : -73.85767483 -2.68039459j Residual Norm: 0.10745359 <>_0.2925 : -75.34881673 -2.93680603j Residual Norm: 0.10773317 <>_0.2950 : -76.98935790 -3.27576230j Residual Norm: 0.10790187 <>_0.2975 : -78.81948250 -3.72501192j Residual Norm: 0.10802527 <>_0.3000 : -80.88901204 -4.33481719j Residual Norm: 0.10813194 <>_0.3025 : -83.25458145 -5.19799456j Residual Norm: 0.10815203 <>_0.3050 : -85.94750732 -6.48782483j Residual Norm: 0.10765165 <>_0.3075 : -88.83408981 -8.45009658j Residual Norm: 0.10501489 <>_0.3100 : -91.60264062 -10.98306505j Residual Norm: 0.09753871 <>_0.3125 : -94.83322907 -14.04121998j Residual Norm: 0.08871759 <>_0.3150 : -98.06627495 -19.29688680j Residual Norm: 0.08407891 <>_0.3175 : -97.94302645 -25.74628034j Residual Norm: 0.08123329 <>_0.3200 : -97.12152656 -27.80511776j Residual Norm: 0.07962897 <>_0.3225 : -102.40040517 -30.35604484j Residual Norm: 0.08049062 <>_0.3250 : -110.69145939 -40.79406448j Residual Norm: 0.08246374 <>_0.3275 : -114.30849539 -64.16319004j Residual Norm: 0.08424713 <>_0.3300 : -93.06143888 -96.88519780j Residual Norm: 0.08576775 <>_0.3325 : -44.03323701 -96.97787170j Residual Norm: 0.08735260 <>_0.3350 : -22.19372991 -63.64865467j Residual Norm: 0.08937181 <>_0.3375 : -25.60043857 -38.84609335j Residual Norm: 0.09217632 <>_0.3400 : -34.40190280 -25.81976767j Residual Norm: 0.09607330 <>_0.3425 : -42.98363986 -19.20255932j Residual Norm: 0.10127798 <>_0.3450 : -50.66806655 -16.00186678j Residual Norm: 0.10784607 <>_0.3475 : -57.74455303 -14.98582075j Residual Norm: 0.11561979 <>_0.3500 : -64.59125081 -15.91195333j Residual Norm: 0.12423264 <>_0.2000 : -41.73535506 -0.41968806j Residual Norm: 0.08413375 <>_0.2025 : -41.96018319 -0.48737470j Residual Norm: 0.08236906 <>_0.2050 : -42.20581478 -0.59907104j Residual Norm: 0.07952066 <>_0.2075 : -42.45762649 -0.79877501j Residual Norm: 0.07496882 <>_0.2100 : -42.62177154 -1.15317322j Residual Norm: 0.06819420 <>_0.2125 : -42.43181228 -1.54864576j Residual Norm: 0.05992074 <>_0.2150 : -42.04035939 -1.44817708j Residual Norm: 0.05333607 <>_0.2175 : -42.06519437 -1.08407764j Residual Norm: 0.05130346 <>_0.2200 : -42.34378727 -0.88345600j Residual Norm: 0.05221331 <>_0.2225 : -42.67501724 -0.85320709j Residual Norm: 0.05283140 <>_0.2250 : -42.98352387 -0.97723480j Residual Norm: 0.05159867 <>_0.2275 : -43.13290321 -1.25777042j Residual Norm: 0.04941401 <>_0.2300 : -42.93779104 -1.42152362j Residual Norm: 0.04999488 <>_0.2325 : -42.81002133 -1.15441384j Residual Norm: 0.05521476 <>_0.2350 : -43.00456147 -0.86118781j Residual Norm: 0.06182458 <>_0.2375 : -43.30562323 -0.69871333j Residual Norm: 0.06722328 <>_0.2400 : -43.61683666 -0.61712896j Residual Norm: 0.07108988 <>_0.2425 : -43.92160823 -0.57663461j Residual Norm: 0.07382337 <>_0.2450 : -44.22095770 -0.55803937j Residual Norm: 0.07581435 <>_0.2475 : -44.51843899 -0.55227418j Residual Norm: 0.07733006 <>_0.2500 : -44.81736057 -0.55487434j Residual Norm: 0.07854160 <>_0.2525 : -45.12049133 -0.56360515j Residual Norm: 0.07955990 <>_0.2550 : -45.43021106 -0.57745367j Residual Norm: 0.08045973 <>_0.2575 : -45.74869728 -0.59624486j Residual Norm: 0.08129309 <>_0.2600 : -46.07804979 -0.62064487j Residual Norm: 0.08209222 <>_0.2625 : -46.42018796 -0.65260460j Residual Norm: 0.08285349 <>_0.2650 : -46.77572198 -0.69649670j Residual Norm: 0.08346074 <>_0.2675 : -47.13842512 -0.75966788j Residual Norm: 0.08342997 <>_0.2700 : -47.48395944 -0.83582857j Residual Norm: 0.08171355 <>_0.2725 : -47.81914670 -0.87052232j Residual Norm: 0.07919126 <>_0.2750 : -48.21588388 -0.87507033j Residual Norm: 0.07887773 <>_0.2775 : -48.66841211 -0.90096953j Residual Norm: 0.07998730 <>_0.2800 : -49.15807459 -0.95205014j Residual Norm: 0.08132654 <>_0.2825 : -49.68485824 -1.02522931j Residual Norm: 0.08262676 <>_0.2850 : -50.25606231 -1.12218966j Residual Norm: 0.08389437 <>_0.2875 : -50.88267840 -1.24938303j Residual Norm: 0.08517585 <>_0.2900 : -51.57964145 -1.41892206j Residual Norm: 0.08651236 <>_0.2925 : -52.36736174 -1.65181246j Residual Norm: 0.08793202 <>_0.2950 : -53.27390896 -1.98520464j Residual Norm: 0.08944602 <>_0.2975 : -54.33672064 -2.48821535j Residual Norm: 0.09104056 <>_0.3000 : -55.59782916 -3.29782448j Residual Norm: 0.09266122 <>_0.3025 : -57.06242577 -4.70161612j Residual Norm: 0.09418396 <>_0.3050 : -58.47633790 -7.29516678j Residual Norm: 0.09536354 <>_0.3075 : -58.41896828 -11.83966249j Residual Norm: 0.09579539 <>_0.3100 : -53.64943694 -16.23752697j Residual Norm: 0.09538601 <>_0.3125 : -47.07982174 -14.29210006j Residual Norm: 0.09517378 <>_0.3150 : -45.50939677 -9.46199835j Residual Norm: 0.09489822 <>_0.3175 : -46.73643459 -6.45444889j Residual Norm: 0.09417275 <>_0.3200 : -48.45957906 -4.97606196j Residual Norm: 0.09289847 <>_0.3225 : -50.24027837 -4.43563401j Residual Norm: 0.09070777 <>_0.3250 : -51.93271995 -4.71763996j Residual Norm: 0.08858377 <>_0.3275 : -53.17620280 -5.97999661j Residual Norm: 0.08744099 <>_0.3300 : -52.73419337 -7.93517270j Residual Norm: 0.08737938 <>_0.3325 : -50.45327375 -7.85182319j Residual Norm: 0.08763169 <>_0.3350 : -49.89383412 -5.66171291j Residual Norm: 0.08732538 <>_0.3375 : -50.94834099 -4.05442118j Residual Norm: 0.08625594 <>_0.3400 : -52.35384363 -3.23412612j Residual Norm: 0.08477359 <>_0.3425 : -53.76223891 -2.85430942j Residual Norm: 0.08337234 <>_0.3450 : -55.14309717 -2.72499172j Residual Norm: 0.08253990 <>_0.3475 : -56.52931032 -2.77438116j Residual Norm: 0.08282456 <>_0.3500 : -57.96119639 -3.00240033j Residual Norm: 0.08498630 * Info * Processing 21 Fock builds... * Info * 53 gerade trial vectors in reduced space * Info * 54 ungerade trial vectors in reduced space * Info * 21.74 MB of memory used for subspace procedure on the master node * Info * 114.89 GB of memory available for the solver on the master node *** Iteration: 3 * Residuals (Max,Min): 9.41e-02 and 1.17e-02 Operator: electric dipole (xyz) <>_0.2000 : -54.19201391 -0.55260060j Residual Norm: 0.01631815 <>_0.2025 : -54.49679239 -0.58730093j Residual Norm: 0.01623224 <>_0.2050 : -54.81516077 -0.63633048j Residual Norm: 0.01607713 <>_0.2075 : -55.14130835 -0.71336939j Residual Norm: 0.01580624 <>_0.2100 : -55.44146042 -0.83502475j Residual Norm: 0.01541490 <>_0.2125 : -55.64190519 -0.94459528j Residual Norm: 0.01519890 <>_0.2150 : -55.83425190 -0.90406783j Residual Norm: 0.01555241 <>_0.2175 : -56.15581915 -0.82256961j Residual Norm: 0.01607100 <>_0.2200 : -56.54173935 -0.78681427j Residual Norm: 0.01641536 <>_0.2225 : -56.94856579 -0.78612239j Residual Norm: 0.01660225 <>_0.2250 : -57.36616046 -0.80810382j Residual Norm: 0.01668291 <>_0.2275 : -57.78678384 -0.84649109j Residual Norm: 0.01669305 <>_0.2300 : -58.20448340 -0.88090624j Residual Norm: 0.01674990 <>_0.2325 : -58.64748409 -0.89829130j Residual Norm: 0.01692172 <>_0.2350 : -59.12651266 -0.92168691j Residual Norm: 0.01708303 <>_0.2375 : -59.63231676 -0.95713772j Residual Norm: 0.01720420 <>_0.2400 : -60.16330230 -1.00244964j Residual Norm: 0.01730323 <>_0.2425 : -60.72197374 -1.05677815j Residual Norm: 0.01739239 <>_0.2450 : -61.31223168 -1.12090346j Residual Norm: 0.01747739 <>_0.2475 : -61.93896614 -1.19699185j Residual Norm: 0.01756032 <>_0.2500 : -62.60829502 -1.28890749j Residual Norm: 0.01764088 <>_0.2525 : -63.32803896 -1.40323445j Residual Norm: 0.01771611 <>_0.2550 : -64.10828603 -1.55157054j Residual Norm: 0.01777901 <>_0.2575 : -64.96150902 -1.75563414j Residual Norm: 0.01781512 <>_0.2600 : -65.89945042 -2.05904062j Residual Norm: 0.01779594 <>_0.2625 : -66.91300656 -2.55365589j Residual Norm: 0.01766913 <>_0.2650 : -67.87262803 -3.41342385j Residual Norm: 0.01735876 <>_0.2675 : -68.22206398 -4.67911144j Residual Norm: 0.01684097 <>_0.2700 : -67.52423016 -5.17383621j Residual Norm: 0.01635571 <>_0.2725 : -67.52624629 -4.29739642j Residual Norm: 0.01632560 <>_0.2750 : -68.63727576 -3.56848266j Residual Norm: 0.01676337 <>_0.2775 : -70.12896554 -3.30763508j Residual Norm: 0.01738170 <>_0.2800 : -71.76453453 -3.34618437j Residual Norm: 0.01801854 <>_0.2825 : -73.53450035 -3.58714443j Residual Norm: 0.01864827 <>_0.2850 : -75.48589227 -4.01033682j Residual Norm: 0.01929480 <>_0.2875 : -77.68772582 -4.64878097j Residual Norm: 0.01999443 <>_0.2900 : -80.23022267 -5.59237312j Residual Norm: 0.02078742 <>_0.2925 : -83.22942246 -7.02337813j Residual Norm: 0.02171773 <>_0.2950 : -86.81638959 -9.30888944j Residual Norm: 0.02283309 <>_0.2975 : -91.03131617 -13.21884303j Residual Norm: 0.02418060 <>_0.3000 : -95.24348109 -20.34493629j Residual Norm: 0.02579004 <>_0.3025 : -95.74275074 -32.73990763j Residual Norm: 0.02762723 <>_0.3050 : -84.05314783 -44.61125870j Residual Norm: 0.02948074 <>_0.3075 : -69.69696656 -40.36236382j Residual Norm: 0.03071847 <>_0.3100 : -68.40622552 -32.74410655j Residual Norm: 0.03032722 <>_0.3125 : -70.11265665 -33.08976401j Residual Norm: 0.02848253 <>_0.3150 : -64.92936917 -34.73929897j Residual Norm: 0.02748508 <>_0.3175 : -60.59749254 -28.13252807j Residual Norm: 0.02854576 <>_0.3200 : -63.98573479 -21.97689148j Residual Norm: 0.03037997 <>_0.3225 : -69.83674643 -20.97579904j Residual Norm: 0.03179053 <>_0.3250 : -73.90629647 -24.90124007j Residual Norm: 0.03329051 <>_0.3275 : -71.53764131 -29.80622285j Residual Norm: 0.03702467 <>_0.3300 : -67.64652180 -27.33257587j Residual Norm: 0.04395001 <>_0.3325 : -70.38148053 -23.86351130j Residual Norm: 0.05143285 <>_0.3350 : -74.69872022 -25.44554925j Residual Norm: 0.05589983 <>_0.3375 : -74.52027236 -29.15304685j Residual Norm: 0.05636521 <>_0.3400 : -73.23582255 -27.50734156j Residual Norm: 0.05670460 <>_0.3425 : -78.10186203 -25.46625039j Residual Norm: 0.06216017 <>_0.3450 : -86.10077966 -28.86281186j Residual Norm: 0.07214521 <>_0.3475 : -93.14583406 -40.04095240j Residual Norm: 0.08353108 <>_0.3500 : -90.47751923 -60.01238087j Residual Norm: 0.09409865 <>_0.2000 : -56.01189348 -0.54918643j Residual Norm: 0.01630874 <>_0.2025 : -56.31298328 -0.59466112j Residual Norm: 0.01623019 <>_0.2050 : -56.63019372 -0.66314754j Residual Norm: 0.01604423 <>_0.2075 : -56.95429475 -0.77680453j Residual Norm: 0.01567481 <>_0.2100 : -57.23156748 -0.96269968j Residual Norm: 0.01508316 <>_0.2125 : -57.34476847 -1.13134722j Residual Norm: 0.01458224 <>_0.2150 : -57.44078647 -1.06435426j Residual Norm: 0.01474427 <>_0.2175 : -57.73975759 -0.93952034j Residual Norm: 0.01525363 <>_0.2200 : -58.13888634 -0.90277623j Residual Norm: 0.01555365 <>_0.2225 : -58.56577392 -0.95331256j Residual Norm: 0.01549284 <>_0.2250 : -58.97988574 -1.10294757j Residual Norm: 0.01506035 <>_0.2275 : -59.26660397 -1.35391246j Residual Norm: 0.01449608 <>_0.2300 : -59.31648600 -1.46393102j Residual Norm: 0.01464858 <>_0.2325 : -59.48884809 -1.26862695j Residual Norm: 0.01577736 <>_0.2350 : -59.90073793 -1.08997218j Residual Norm: 0.01695514 <>_0.2375 : -60.39164097 -1.00836860j Residual Norm: 0.01778686 <>_0.2400 : -60.90306187 -0.98491528j Residual Norm: 0.01835101 <>_0.2425 : -61.42738128 -0.99337509j Residual Norm: 0.01875888 <>_0.2450 : -61.96803004 -1.02212701j Residual Norm: 0.01907575 <>_0.2475 : -62.53048337 -1.06695474j Residual Norm: 0.01933353 <>_0.2500 : -63.12085547 -1.12779469j Residual Norm: 0.01954433 <>_0.2525 : -63.74609209 -1.20801694j Residual Norm: 0.01970679 <>_0.2550 : -64.41447257 -1.31553355j Residual Norm: 0.01980703 <>_0.2575 : -65.13576834 -1.46645340j Residual Norm: 0.01981589 <>_0.2600 : -65.91884172 -1.69409752j Residual Norm: 0.01968452 <>_0.2625 : -66.75592444 -2.06946576j Residual Norm: 0.01934942 <>_0.2650 : -67.54475812 -2.72756150j Residual Norm: 0.01879675 <>_0.2675 : -67.84923395 -3.69910094j Residual Norm: 0.01829523 <>_0.2700 : -67.32573903 -4.06307373j Residual Norm: 0.01856614 <>_0.2725 : -67.33634879 -3.34842723j Residual Norm: 0.01988526 <>_0.2750 : -68.19667358 -2.73865395j Residual Norm: 0.02153243 <>_0.2775 : -69.33199540 -2.47966699j Residual Norm: 0.02297197 <>_0.2800 : -70.54936452 -2.43278103j Residual Norm: 0.02415689 <>_0.2825 : -71.83006721 -2.51133767j Residual Norm: 0.02518481 <>_0.2850 : -73.19460130 -2.68178538j Residual Norm: 0.02614592 <>_0.2875 : -74.67338757 -2.93961350j Residual Norm: 0.02710381 <>_0.2900 : -76.30317970 -3.30082179j Residual Norm: 0.02810337 <>_0.2925 : -78.12866736 -3.80510425j Residual Norm: 0.02917674 <>_0.2950 : -80.20258776 -4.53226435j Residual Norm: 0.03033906 <>_0.2975 : -82.57003961 -5.64328813j Residual Norm: 0.03155955 <>_0.3000 : -85.17101423 -7.46053707j Residual Norm: 0.03266297 <>_0.3025 : -87.42442745 -10.42069703j Residual Norm: 0.03307909 <>_0.3050 : -87.92957340 -13.66247808j Residual Norm: 0.03168989 <>_0.3075 : -88.39474611 -14.74331491j Residual Norm: 0.02847757 <>_0.3100 : -91.43122015 -16.41778480j Residual Norm: 0.02631564 <>_0.3125 : -94.21293117 -21.26416543j Residual Norm: 0.02633182 <>_0.3150 : -93.21086374 -26.16957743j Residual Norm: 0.02686152 <>_0.3175 : -93.71575297 -26.81697850j Residual Norm: 0.02707960 <>_0.3200 : -99.87052060 -30.16617275j Residual Norm: 0.02784972 <>_0.3225 : -107.21355604 -42.06725467j Residual Norm: 0.02964683 <>_0.3250 : -106.10308354 -66.09879712j Residual Norm: 0.03219814 <>_0.3275 : -77.70488699 -88.69616744j Residual Norm: 0.03533265 <>_0.3300 : -42.75856872 -74.73766466j Residual Norm: 0.03905069 <>_0.3325 : -36.55586110 -50.18626560j Residual Norm: 0.04316944 <>_0.3350 : -41.99153322 -38.26927762j Residual Norm: 0.04655333 <>_0.3375 : -44.50465273 -34.06260216j Residual Norm: 0.04732917 <>_0.3400 : -45.11296772 -27.61305427j Residual Norm: 0.04682112 <>_0.3425 : -50.11668745 -21.42434565j Residual Norm: 0.04836112 <>_0.3450 : -57.14204311 -19.09539183j Residual Norm: 0.05270492 <>_0.3475 : -64.20035397 -20.63475771j Residual Norm: 0.05968944 <>_0.3500 : -69.58739084 -26.63289087j Residual Norm: 0.06958146 <>_0.2000 : -41.86924634 -0.44254680j Residual Norm: 0.01573641 <>_0.2025 : -42.10401218 -0.52146476j Residual Norm: 0.01549617 <>_0.2050 : -42.35998676 -0.65435099j Residual Norm: 0.01507008 <>_0.2075 : -42.61299939 -0.89507622j Residual Norm: 0.01437863 <>_0.2100 : -42.72908488 -1.30924680j Residual Norm: 0.01340825 <>_0.2125 : -42.41752632 -1.67503139j Residual Norm: 0.01239229 <>_0.2150 : -42.03703965 -1.45220091j Residual Norm: 0.01181621 <>_0.2175 : -42.12600176 -1.07310233j Residual Norm: 0.01185705 <>_0.2200 : -42.42821734 -0.88645654j Residual Norm: 0.01213903 <>_0.2225 : -42.76701318 -0.86835711j Residual Norm: 0.01224667 <>_0.2250 : -43.07183704 -1.00565470j Residual Norm: 0.01202784 <>_0.2275 : -43.19198419 -1.28694553j Residual Norm: 0.01174292 <>_0.2300 : -42.98597604 -1.39108353j Residual Norm: 0.01208967 <>_0.2325 : -42.92022642 -1.10124063j Residual Norm: 0.01325357 <>_0.2350 : -43.14635086 -0.83287716j Residual Norm: 0.01459293 <>_0.2375 : -43.45537209 -0.68873350j Residual Norm: 0.01569707 <>_0.2400 : -43.77008973 -0.61699701j Residual Norm: 0.01653949 <>_0.2425 : -44.07871247 -0.58219554j Residual Norm: 0.01719732 <>_0.2450 : -44.38310420 -0.56746501j Residual Norm: 0.01773937 <>_0.2475 : -44.68692411 -0.56484166j Residual Norm: 0.01821174 <>_0.2500 : -44.99351882 -0.57045626j Residual Norm: 0.01864376 <>_0.2525 : -45.30576122 -0.58249759j Residual Norm: 0.01905420 <>_0.2550 : -45.62622599 -0.60039764j Residual Norm: 0.01945481 <>_0.2575 : -45.95736242 -0.62464726j Residual Norm: 0.01985098 <>_0.2600 : -46.30148234 -0.65715772j Residual Norm: 0.02023767 <>_0.2625 : -46.65990333 -0.70243642j Residual Norm: 0.02058307 <>_0.2650 : -47.02824502 -0.76918524j Residual Norm: 0.02078124 <>_0.2675 : -47.38175484 -0.85992181j Residual Norm: 0.02061491 <>_0.2700 : -47.70176644 -0.91869529j Residual Norm: 0.02024809 <>_0.2725 : -48.07549357 -0.91776102j Residual Norm: 0.02052230 <>_0.2750 : -48.52626644 -0.93215281j Residual Norm: 0.02127884 <>_0.2775 : -49.02347488 -0.97987697j Residual Norm: 0.02210632 <>_0.2800 : -49.56156653 -1.05654882j Residual Norm: 0.02292589 <>_0.2825 : -50.14786092 -1.16319372j Residual Norm: 0.02375752 <>_0.2850 : -50.79514322 -1.30781065j Residual Norm: 0.02463000 <>_0.2875 : -51.52121432 -1.50670003j Residual Norm: 0.02556736 <>_0.2900 : -52.35050621 -1.78951943j Residual Norm: 0.02658752 <>_0.2925 : -53.31596535 -2.21122934j Residual Norm: 0.02770040 <>_0.2950 : -54.45724610 -2.87933465j Residual Norm: 0.02890270 <>_0.2975 : -55.79613210 -4.01704027j Residual Norm: 0.03016866 <>_0.3000 : -57.19663234 -6.09505229j Residual Norm: 0.03144029 <>_0.3025 : -57.73991875 -9.87300600j Residual Norm: 0.03265214 <>_0.3050 : -54.60390973 -14.58820748j Residual Norm: 0.03391124 <>_0.3075 : -47.97639321 -14.53817160j Residual Norm: 0.03535026 <>_0.3100 : -45.14964800 -9.93840586j Residual Norm: 0.03636725 <>_0.3125 : -45.93759748 -6.50153834j Residual Norm: 0.03680406 <>_0.3150 : -47.51618341 -4.76963112j Residual Norm: 0.03699741 <>_0.3175 : -49.12191624 -3.96043911j Residual Norm: 0.03664724 <>_0.3200 : -50.69080381 -3.78933328j Residual Norm: 0.03560180 <>_0.3225 : -52.11981656 -4.27685498j Residual Norm: 0.03469287 <>_0.3250 : -52.93715478 -5.56599764j Residual Norm: 0.03517110 <>_0.3275 : -52.05497974 -6.81100117j Residual Norm: 0.03795486 <>_0.3300 : -50.74720880 -5.87213820j Residual Norm: 0.04236388 <>_0.3325 : -51.17012905 -4.27315292j Residual Norm: 0.04682663 <>_0.3350 : -52.39105603 -3.36998399j Residual Norm: 0.05046041 <>_0.3375 : -53.73564749 -2.99726518j Residual Norm: 0.05324067 <>_0.3400 : -55.09411006 -2.92986713j Residual Norm: 0.05651257 <>_0.3425 : -56.50214054 -3.13050148j Residual Norm: 0.06141913 <>_0.3450 : -57.95968783 -3.69684220j Residual Norm: 0.06794330 <>_0.3475 : -59.31517368 -4.87246129j Residual Norm: 0.07596159 <>_0.3500 : -59.84340818 -6.84362492j Residual Norm: 0.08430704 * Info * Processing 24 Fock builds... * Info * 76 gerade trial vectors in reduced space * Info * 78 ungerade trial vectors in reduced space * Info * 23.45 MB of memory used for subspace procedure on the master node * Info * 114.66 GB of memory available for the solver on the master node *** Iteration: 4 * Residuals (Max,Min): 8.37e-02 and 2.00e-03 Operator: electric dipole (xyz) <>_0.2000 : -54.19833710 -0.55310629j Residual Norm: 0.00200237 <>_0.2025 : -54.50336625 -0.58793076j Residual Norm: 0.00201593 <>_0.2050 : -54.82198287 -0.63718715j Residual Norm: 0.00202679 <>_0.2075 : -55.14824106 -0.71464876j Residual Norm: 0.00203129 <>_0.2100 : -55.44786591 -0.83677235j Residual Norm: 0.00202479 <>_0.2125 : -55.64733529 -0.94534190j Residual Norm: 0.00201580 <>_0.2150 : -55.84093528 -0.90344049j Residual Norm: 0.00203391 <>_0.2175 : -56.16378030 -0.82229932j Residual Norm: 0.00207384 <>_0.2200 : -56.55023959 -0.78703565j Residual Norm: 0.00211380 <>_0.2225 : -56.95742040 -0.78666555j Residual Norm: 0.00214910 <>_0.2250 : -57.37533293 -0.80890417j Residual Norm: 0.00218186 <>_0.2275 : -57.79617953 -0.84747984j Residual Norm: 0.00221744 <>_0.2300 : -58.21417559 -0.88180334j Residual Norm: 0.00226226 <>_0.2325 : -58.65781007 -0.89917384j Residual Norm: 0.00230701 <>_0.2350 : -59.13747381 -0.92272465j Residual Norm: 0.00234586 <>_0.2375 : -59.64391881 -0.95834766j Residual Norm: 0.00238360 <>_0.2400 : -60.17560974 -1.00384397j Residual Norm: 0.00242299 <>_0.2425 : -60.73507876 -1.05838801j Residual Norm: 0.00246507 <>_0.2450 : -61.32624949 -1.12278117j Residual Norm: 0.00251049 <>_0.2475 : -61.95404035 -1.19921859j Residual Norm: 0.00255992 <>_0.2500 : -62.62460747 -1.29161133j Residual Norm: 0.00261427 <>_0.2525 : -63.34582292 -1.40662773j Residual Norm: 0.00267486 <>_0.2550 : -64.12783782 -1.55602965j Residual Norm: 0.00274376 <>_0.2575 : -64.98317011 -1.76187931j Residual Norm: 0.00282428 <>_0.2600 : -65.92341865 -2.06855393j Residual Norm: 0.00292179 <>_0.2625 : -66.93828792 -2.56953982j Residual Norm: 0.00304428 <>_0.2650 : -67.89231435 -3.44032246j Residual Norm: 0.00319975 <>_0.2675 : -68.21587192 -4.70681053j Residual Norm: 0.00338224 <>_0.2700 : -67.51181760 -5.15892361j Residual Norm: 0.00355161 <>_0.2725 : -67.55339701 -4.27159064j Residual Norm: 0.00366670 <>_0.2750 : -68.68343322 -3.55864608j Residual Norm: 0.00374645 <>_0.2775 : -70.18220183 -3.31024373j Residual Norm: 0.00383394 <>_0.2800 : -71.82388593 -3.35792091j Residual Norm: 0.00395231 <>_0.2825 : -73.60210053 -3.60791335j Residual Norm: 0.00410986 <>_0.2850 : -75.56518152 -4.04277457j Residual Norm: 0.00431167 <>_0.2875 : -77.78343966 -4.69895020j Residual Norm: 0.00456453 <>_0.2900 : -80.34867478 -5.67238793j Residual Norm: 0.00487845 <>_0.2925 : -83.37789501 -7.15789053j Residual Norm: 0.00526712 <>_0.2950 : -86.99703530 -9.55065009j Residual Norm: 0.00574754 <>_0.2975 : -91.20739684 -13.68357902j Residual Norm: 0.00633792 <>_0.3000 : -95.17755084 -21.24498668j Residual Norm: 0.00705077 <>_0.3025 : -94.52502366 -33.94514327j Residual Norm: 0.00787415 <>_0.3050 : -81.54222895 -43.80673752j Residual Norm: 0.00872880 <>_0.3075 : -69.47693416 -37.89634912j Residual Norm: 0.00938759 <>_0.3100 : -69.70702204 -31.64537135j Residual Norm: 0.00952787 <>_0.3125 : -70.91890711 -33.28433465j Residual Norm: 0.00929255 <>_0.3150 : -64.81879626 -34.46616380j Residual Norm: 0.00944044 <>_0.3175 : -61.19070314 -27.34351176j Residual Norm: 0.01020299 <>_0.3200 : -65.05982005 -21.66513979j Residual Norm: 0.01106047 <>_0.3225 : -70.86827784 -21.19106991j Residual Norm: 0.01163426 <>_0.3250 : -74.36363980 -25.27248354j Residual Norm: 0.01233603 <>_0.3275 : -72.08216473 -28.79006679j Residual Norm: 0.01438255 <>_0.3300 : -71.00894494 -26.61808086j Residual Norm: 0.01803055 <>_0.3325 : -74.67515741 -26.58508346j Residual Norm: 0.02232822 <>_0.3350 : -76.34587758 -30.94701492j Residual Norm: 0.02890273 <>_0.3375 : -74.34822620 -33.49895688j Residual Norm: 0.04019659 <>_0.3400 : -73.83916186 -34.65909499j Residual Norm: 0.04992723 <>_0.3425 : -72.38978747 -36.53109425j Residual Norm: 0.05209548 <>_0.3450 : -70.87014660 -36.58370985j Residual Norm: 0.04666238 <>_0.3475 : -71.72970195 -35.69325615j Residual Norm: 0.04199936 <>_0.3500 : -76.02193151 -39.26236410j Residual Norm: 0.04151676 <>_0.2000 : -56.01709100 -0.54977483j Residual Norm: 0.00237937 <>_0.2025 : -56.31845851 -0.59543366j Residual Norm: 0.00238505 <>_0.2050 : -56.63593543 -0.66426563j Residual Norm: 0.00237892 <>_0.2075 : -56.96007599 -0.77857688j Residual Norm: 0.00235040 <>_0.2100 : -57.23636615 -0.96519376j Residual Norm: 0.00228871 <>_0.2125 : -57.34787248 -1.13222115j Residual Norm: 0.00221922 <>_0.2150 : -57.44574367 -1.06303476j Residual Norm: 0.00221567 <>_0.2175 : -57.74657916 -0.93878902j Residual Norm: 0.00226586 <>_0.2200 : -58.14635793 -0.90288139j Residual Norm: 0.00230620 <>_0.2225 : -58.57350325 -0.95407091j Residual Norm: 0.00231488 <>_0.2250 : -58.98742766 -1.10436546j Residual Norm: 0.00230013 <>_0.2275 : -59.27281664 -1.35512801j Residual Norm: 0.00231556 <>_0.2300 : -59.32297800 -1.46200393j Residual Norm: 0.00245257 <>_0.2325 : -59.49902153 -1.26614117j Residual Norm: 0.00266618 <>_0.2350 : -59.91274004 -1.08906396j Residual Norm: 0.00283637 <>_0.2375 : -60.40438127 -1.00857607j Residual Norm: 0.00294925 <>_0.2400 : -60.91641318 -0.98579176j Residual Norm: 0.00303022 <>_0.2425 : -61.44145069 -0.99471753j Residual Norm: 0.00309665 <>_0.2450 : -61.98297240 -1.02386368j Residual Norm: 0.00315692 <>_0.2475 : -62.54647058 -1.06908495j Residual Norm: 0.00321470 <>_0.2500 : -63.13807855 -1.13037031j Residual Norm: 0.00327135 <>_0.2525 : -63.76476986 -1.21115063j Residual Norm: 0.00332691 <>_0.2550 : -64.43485819 -1.31943824j Residual Norm: 0.00338044 <>_0.2575 : -65.15813290 -1.47154416j Residual Norm: 0.00343015 <>_0.2600 : -65.94333713 -1.70123739j Residual Norm: 0.00347402 <>_0.2625 : -66.78185252 -2.08045908j Residual Norm: 0.00351283 <>_0.2650 : -67.56734837 -2.74479563j Residual Norm: 0.00356084 <>_0.2675 : -67.85541342 -3.71328418j Residual Norm: 0.00366518 <>_0.2700 : -67.33517171 -4.04343090j Residual Norm: 0.00388589 <>_0.2725 : -67.38272367 -3.32483693j Residual Norm: 0.00419526 <>_0.2750 : -68.26071344 -2.73170516j Residual Norm: 0.00450458 <>_0.2775 : -69.40394186 -2.48518822j Residual Norm: 0.00478428 <>_0.2800 : -70.62903064 -2.44741018j Residual Norm: 0.00505050 <>_0.2825 : -71.91993195 -2.53456780j Residual Norm: 0.00532431 <>_0.2850 : -73.29827054 -2.71519510j Residual Norm: 0.00562205 <>_0.2875 : -74.79561143 -2.98692480j Residual Norm: 0.00595695 <>_0.2900 : -76.45026658 -3.36898242j Residual Norm: 0.00634152 <>_0.2925 : -78.30885990 -3.90702381j Residual Norm: 0.00678861 <>_0.2950 : -80.42517765 -4.69312068j Residual Norm: 0.00730983 <>_0.2975 : -82.83720526 -5.91464297j Residual Norm: 0.00790646 <>_0.3000 : -85.43437567 -7.94202388j Residual Norm: 0.00853696 <>_0.3025 : -87.43783276 -11.18440837j Residual Norm: 0.00903118 <>_0.3050 : -87.43941398 -14.25589518j Residual Norm: 0.00904338 <>_0.3075 : -88.03722193 -14.95317540j Residual Norm: 0.00858602 <>_0.3100 : -91.24538952 -16.79716853j Residual Norm: 0.00844038 <>_0.3125 : -93.71501134 -21.85750701j Residual Norm: 0.00879983 <>_0.3150 : -92.40709306 -26.27026108j Residual Norm: 0.00896233 <>_0.3175 : -93.52792618 -26.78468258j Residual Norm: 0.00855873 <>_0.3200 : -99.90319844 -30.94051563j Residual Norm: 0.00838705 <>_0.3225 : -106.36211503 -44.15674417j Residual Norm: 0.00913284 <>_0.3250 : -101.44821024 -68.50093527j Residual Norm: 0.01069464 <>_0.3275 : -70.29652767 -83.58026138j Residual Norm: 0.01297862 <>_0.3300 : -44.60767852 -65.78938044j Residual Norm: 0.01629613 <>_0.3325 : -42.94318790 -47.86534325j Residual Norm: 0.02126662 <>_0.3350 : -44.63536773 -40.99860343j Residual Norm: 0.02770675 <>_0.3375 : -43.31436167 -33.84525730j Residual Norm: 0.03434891 <>_0.3400 : -46.55155100 -25.68250017j Residual Norm: 0.03935661 <>_0.3425 : -52.40279277 -21.15625717j Residual Norm: 0.03962399 <>_0.3450 : -58.78725030 -19.55088513j Residual Norm: 0.03937847 <>_0.3475 : -65.43671061 -20.93603017j Residual Norm: 0.04121217 <>_0.3500 : -71.30554608 -26.70304630j Residual Norm: 0.04310583 <>_0.2000 : -41.87433290 -0.44363016j Residual Norm: 0.00239395 <>_0.2025 : -42.10955152 -0.52308438j Residual Norm: 0.00237379 <>_0.2050 : -42.36595236 -0.65700162j Residual Norm: 0.00232849 <>_0.2075 : -42.61878152 -0.89971831j Residual Norm: 0.00224924 <>_0.2100 : -42.73184757 -1.31636998j Residual Norm: 0.00213978 <>_0.2125 : -42.41462655 -1.67874718j Residual Norm: 0.00203989 <>_0.2150 : -42.03702791 -1.44991940j Residual Norm: 0.00201434 <>_0.2175 : -42.12974903 -1.07132114j Residual Norm: 0.00207253 <>_0.2200 : -42.43308304 -0.88604954j Residual Norm: 0.00215614 <>_0.2225 : -42.77212611 -0.86896886j Residual Norm: 0.00221296 <>_0.2250 : -43.07649774 -1.00725281j Residual Norm: 0.00222915 <>_0.2275 : -43.19455263 -1.28843501j Residual Norm: 0.00224308 <>_0.2300 : -42.98830128 -1.38850470j Residual Norm: 0.00233938 <>_0.2325 : -42.92676889 -1.09768211j Residual Norm: 0.00253445 <>_0.2350 : -43.15483766 -0.83110652j Residual Norm: 0.00275011 <>_0.2375 : -43.46438310 -0.68820950j Residual Norm: 0.00293738 <>_0.2400 : -43.77939844 -0.61716353j Residual Norm: 0.00309374 <>_0.2425 : -44.08837820 -0.58278566j Residual Norm: 0.00322946 <>_0.2450 : -44.39323584 -0.56836328j Residual Norm: 0.00335367 <>_0.2475 : -44.69763774 -0.56600557j Residual Norm: 0.00347259 <>_0.2500 : -45.00493538 -0.57188376j Residual Norm: 0.00359033 <>_0.2525 : -45.31801208 -0.58421627j Residual Norm: 0.00370962 <>_0.2550 : -45.63946004 -0.60246657j Residual Norm: 0.00383231 <>_0.2575 : -45.97175206 -0.62717192j Residual Norm: 0.00395931 <>_0.2600 : -46.31721917 -0.66032840j Residual Norm: 0.00408976 <>_0.2625 : -46.67713705 -0.70661094j Residual Norm: 0.00421757 <>_0.2650 : -47.04676598 -0.77495439j Residual Norm: 0.00432124 <>_0.2675 : -47.40030516 -0.86720899j Residual Norm: 0.00435372 <>_0.2700 : -47.72076348 -0.92491618j Residual Norm: 0.00434121 <>_0.2725 : -48.09808526 -0.92360768j Residual Norm: 0.00445578 <>_0.2750 : -48.55278069 -0.93936376j Residual Norm: 0.00467638 <>_0.2775 : -49.05425143 -0.98910117j Residual Norm: 0.00492280 <>_0.2800 : -49.59752588 -1.06855633j Residual Norm: 0.00517865 <>_0.2825 : -50.19040076 -1.17924702j Residual Norm: 0.00544949 <>_0.2850 : -50.84624994 -1.33001341j Residual Norm: 0.00574533 <>_0.2875 : -51.58369975 -1.53868677j Residual Norm: 0.00607848 <>_0.2900 : -52.42829639 -1.83790311j Residual Norm: 0.00646462 <>_0.2925 : -53.41413447 -2.28879787j Residual Norm: 0.00692415 <>_0.2950 : -54.58021058 -3.01246642j Residual Norm: 0.00748314 <>_0.2975 : -55.93620918 -4.26287341j Residual Norm: 0.00817305 <>_0.3000 : -57.27617107 -6.57046702j Residual Norm: 0.00903137 <>_0.3025 : -57.39253820 -10.67364795j Residual Norm: 0.01011982 <>_0.3050 : -53.22938075 -14.95361679j Residual Norm: 0.01156377 <>_0.3075 : -46.92486564 -13.39507921j Residual Norm: 0.01331505 <>_0.3100 : -45.28976025 -8.78660060j Residual Norm: 0.01512348 <>_0.3125 : -46.43724467 -5.85298598j Residual Norm: 0.01700505 <>_0.3150 : -48.05320991 -4.42060651j Residual Norm: 0.01907979 <>_0.3175 : -49.65109906 -3.79218320j Residual Norm: 0.02103644 <>_0.3200 : -51.19670157 -3.75615036j Residual Norm: 0.02241389 <>_0.3225 : -52.57111817 -4.36545185j Residual Norm: 0.02312109 <>_0.3250 : -53.20967968 -5.69321710j Residual Norm: 0.02379469 <>_0.3275 : -52.29477433 -6.53673171j Residual Norm: 0.02702155 <>_0.3300 : -51.71313682 -5.51250225j Residual Norm: 0.03564195 <>_0.3325 : -52.62470564 -4.53913966j Residual Norm: 0.04888101 <>_0.3350 : -53.96002840 -4.47419365j Residual Norm: 0.06367398 <>_0.3375 : -54.92825054 -5.15138138j Residual Norm: 0.07505346 <>_0.3400 : -55.10668509 -5.94997481j Residual Norm: 0.08021214 <>_0.3425 : -54.62973278 -6.03253754j Residual Norm: 0.08368197 <>_0.3450 : -54.82719119 -5.08573145j Residual Norm: 0.08210610 <>_0.3475 : -56.05277553 -4.50042599j Residual Norm: 0.07462915 <>_0.3500 : -57.47805750 -4.77098140j Residual Norm: 0.06603713 * Info * Processing 26 Fock builds... * Info * 100 gerade trial vectors in reduced space * Info * 104 ungerade trial vectors in reduced space * Info * 25.28 MB of memory used for subspace procedure on the master node * Info * 114.65 GB of memory available for the solver on the master node *** Iteration: 5 * Residuals (Max,Min): 2.28e-02 and 2.48e-04 Operator: electric dipole (xyz) <>_0.2000 : -54.19846357 -0.55312261j Residual Norm: 0.00024820 <>_0.2025 : -54.50350078 -0.58795192j Residual Norm: 0.00025268 <>_0.2050 : -54.82212578 -0.63721699j Residual Norm: 0.00025734 <>_0.2075 : -55.14838862 -0.71469471j Residual Norm: 0.00026174 <>_0.2100 : -55.44799844 -0.83683931j Residual Norm: 0.00026448 <>_0.2125 : -55.64743190 -0.94539056j Residual Norm: 0.00026368 <>_0.2150 : -55.84105196 -0.90344860j Residual Norm: 0.00026252 <>_0.2175 : -56.16392756 -0.82230773j Residual Norm: 0.00026549 <>_0.2200 : -56.55040297 -0.78705150j Residual Norm: 0.00027116 <>_0.2225 : -56.95759588 -0.78668729j Residual Norm: 0.00027787 <>_0.2250 : -57.37551937 -0.80893165j Residual Norm: 0.00028538 <>_0.2275 : -57.79637392 -0.84751179j Residual Norm: 0.00029412 <>_0.2300 : -58.21438050 -0.88183182j Residual Norm: 0.00030331 <>_0.2325 : -58.65803576 -0.89920220j Residual Norm: 0.00031078 <>_0.2350 : -59.13772006 -0.92275844j Residual Norm: 0.00031780 <>_0.2375 : -59.64418594 -0.95838756j Residual Norm: 0.00032556 <>_0.2400 : -60.17590013 -1.00389064j Residual Norm: 0.00033425 <>_0.2425 : -60.73539583 -1.05844282j Residual Norm: 0.00034396 <>_0.2450 : -61.32659761 -1.12284634j Residual Norm: 0.00035482 <>_0.2475 : -61.95442504 -1.19929756j Residual Norm: 0.00036707 <>_0.2500 : -62.62503587 -1.29170955j Residual Norm: 0.00038111 <>_0.2525 : -63.34630428 -1.40675432j Residual Norm: 0.00039752 <>_0.2550 : -64.12838396 -1.55620094j Residual Norm: 0.00041719 <>_0.2575 : -64.98379438 -1.76212688j Residual Norm: 0.00044146 <>_0.2600 : -65.92412682 -2.06894338j Residual Norm: 0.00047224 <>_0.2625 : -66.93902841 -2.57020883j Residual Norm: 0.00051173 <>_0.2650 : -67.89275660 -3.44146851j Residual Norm: 0.00056042 <>_0.2675 : -68.21508836 -4.70789368j Residual Norm: 0.00061132 <>_0.2700 : -67.51088573 -5.15793027j Residual Norm: 0.00064620 <>_0.2725 : -67.55442770 -4.27019250j Residual Norm: 0.00065396 <>_0.2750 : -68.68535805 -3.55809535j Residual Norm: 0.00064858 <>_0.2775 : -70.18444738 -3.31034611j Residual Norm: 0.00064834 <>_0.2800 : -71.82641955 -3.35851989j Residual Norm: 0.00066072 <>_0.2825 : -73.60504502 -3.60902920j Residual Norm: 0.00068697 <>_0.2850 : -75.56873164 -4.04459018j Residual Norm: 0.00072725 <>_0.2875 : -77.78786520 -4.70187211j Residual Norm: 0.00078255 <>_0.2900 : -80.35433164 -5.67723844j Residual Norm: 0.00085505 <>_0.2925 : -83.38515533 -7.16637789j Residual Norm: 0.00094817 <>_0.2950 : -87.00576346 -9.56650207j Residual Norm: 0.00106646 <>_0.2975 : -91.21417037 -13.71503695j Residual Norm: 0.00121517 <>_0.3000 : -95.16264287 -21.30630147j Residual Norm: 0.00139886 <>_0.3025 : -94.41898118 -34.01642476j Residual Norm: 0.00161747 <>_0.3050 : -81.36581099 -43.70739681j Residual Norm: 0.00185706 <>_0.3075 : -69.49315683 -37.70390323j Residual Norm: 0.00207194 <>_0.3100 : -69.82145637 -31.57168544j Residual Norm: 0.00219818 <>_0.3125 : -70.97724730 -33.30284074j Residual Norm: 0.00227818 <>_0.3150 : -64.81452721 -34.42033554j Residual Norm: 0.00247853 <>_0.3175 : -61.27176393 -27.26312529j Residual Norm: 0.00283296 <>_0.3200 : -65.18976138 -21.63987931j Residual Norm: 0.00321171 <>_0.3225 : -71.00126615 -21.22077113j Residual Norm: 0.00350412 <>_0.3250 : -74.46698267 -25.32178287j Residual Norm: 0.00376984 <>_0.3275 : -72.25874905 -28.77174849j Residual Norm: 0.00437761 <>_0.3300 : -71.42054441 -26.79429053j Residual Norm: 0.00565020 <>_0.3325 : -75.00143599 -27.24908757j Residual Norm: 0.00720302 <>_0.3350 : -76.03934153 -31.89528308j Residual Norm: 0.00873946 <>_0.3375 : -73.42891215 -34.18745078j Residual Norm: 0.01033552 <>_0.3400 : -72.08903903 -34.36606729j Residual Norm: 0.01141568 <>_0.3425 : -72.26727908 -34.79745985j Residual Norm: 0.01129079 <>_0.3450 : -71.57375594 -36.00797781j Residual Norm: 0.01076207 <>_0.3475 : -73.04037880 -35.75142122j Residual Norm: 0.01100847 <>_0.3500 : -76.71371267 -41.69804436j Residual Norm: 0.01195671 <>_0.2000 : -56.01723849 -0.54979676j Residual Norm: 0.00029665 <>_0.2025 : -56.31861658 -0.59546278j Residual Norm: 0.00029907 <>_0.2050 : -56.63610440 -0.66430784j Residual Norm: 0.00030049 <>_0.2075 : -56.96024983 -0.77864358j Residual Norm: 0.00030021 <>_0.2100 : -57.23651396 -0.96529204j Residual Norm: 0.00029797 <>_0.2125 : -57.34796277 -1.13228869j Residual Norm: 0.00029676 <>_0.2150 : -57.44586596 -1.06303898j Residual Norm: 0.00030130 <>_0.2175 : -57.74674790 -0.93879655j Residual Norm: 0.00030845 <>_0.2200 : -58.14654856 -0.90290454j Residual Norm: 0.00031345 <>_0.2225 : -58.57370642 -0.95411036j Residual Norm: 0.00031585 <>_0.2250 : -58.98762906 -1.10442593j Residual Norm: 0.00031890 <>_0.2275 : -59.27297752 -1.35518576j Residual Norm: 0.00033224 <>_0.2300 : -59.32314378 -1.46196523j Residual Norm: 0.00036447 <>_0.2325 : -59.49929983 -1.26608111j Residual Norm: 0.00040056 <>_0.2350 : -59.91307801 -1.08904913j Residual Norm: 0.00042525 <>_0.2375 : -60.40474696 -1.00859442j Residual Norm: 0.00044114 <>_0.2400 : -60.91680337 -0.98583106j Residual Norm: 0.00045341 <>_0.2425 : -61.44186942 -0.99477260j Residual Norm: 0.00046476 <>_0.2450 : -61.98342549 -1.02393334j Residual Norm: 0.00047633 <>_0.2475 : -62.54696479 -1.06917036j Residual Norm: 0.00048860 <>_0.2500 : -63.13862176 -1.13047468j Residual Norm: 0.00050183 <>_0.2525 : -63.76537148 -1.21127986j Residual Norm: 0.00051619 <>_0.2550 : -64.43552943 -1.31960302j Residual Norm: 0.00053185 <>_0.2575 : -65.15888603 -1.47176492j Residual Norm: 0.00054906 <>_0.2600 : -65.94417878 -1.70155622j Residual Norm: 0.00056825 <>_0.2625 : -66.78274818 -2.08096330j Residual Norm: 0.00059029 <>_0.2650 : -67.56806635 -2.74559824j Residual Norm: 0.00061687 <>_0.2675 : -67.85533264 -3.71392303j Residual Norm: 0.00065022 <>_0.2700 : -67.33528412 -4.04245166j Residual Norm: 0.00069025 <>_0.2725 : -67.38460760 -3.32371879j Residual Norm: 0.00073251 <>_0.2750 : -68.26343909 -2.73141406j Residual Norm: 0.00077444 <>_0.2775 : -69.40706320 -2.48553214j Residual Norm: 0.00081816 <>_0.2800 : -70.63256147 -2.44825057j Residual Norm: 0.00086664 <>_0.2825 : -71.92402221 -2.53591648j Residual Norm: 0.00092220 <>_0.2850 : -73.30313952 -2.71718745j Residual Norm: 0.00098691 <>_0.2875 : -74.80155670 -2.98984239j Residual Norm: 0.00106298 <>_0.2900 : -76.45769338 -3.37334523j Residual Norm: 0.00115313 <>_0.2925 : -78.31830230 -3.91380832j Residual Norm: 0.00126060 <>_0.2950 : -80.43720808 -4.70425906j Residual Norm: 0.00138892 <>_0.2975 : -82.85171886 -5.93412961j Residual Norm: 0.00154011 <>_0.3000 : -85.44689787 -7.97743328j Residual Norm: 0.00170827 <>_0.3025 : -87.42807222 -11.23921579j Residual Norm: 0.00186198 <>_0.3050 : -87.39383471 -14.29166739j Residual Norm: 0.00193385 <>_0.3075 : -88.00716115 -14.96538796j Residual Norm: 0.00192933 <>_0.3100 : -91.22280420 -16.83079818j Residual Norm: 0.00200393 <>_0.3125 : -93.65196901 -21.91077958j Residual Norm: 0.00217520 <>_0.3150 : -92.30538284 -26.27070241j Residual Norm: 0.00225086 <>_0.3175 : -93.46982286 -26.76372114j Residual Norm: 0.00211016 <>_0.3200 : -99.85042585 -30.97238117j Residual Norm: 0.00199414 <>_0.3225 : -106.21633713 -44.27000648j Residual Norm: 0.00218319 <>_0.3250 : -100.98451867 -68.56190853j Residual Norm: 0.00270595 <>_0.3275 : -69.77119526 -83.02549361j Residual Norm: 0.00367453 <>_0.3300 : -44.60311559 -65.23567933j Residual Norm: 0.00562324 <>_0.3325 : -42.57740634 -47.25218221j Residual Norm: 0.00839328 <>_0.3350 : -44.82547788 -39.23694305j Residual Norm: 0.00968159 <>_0.3375 : -45.41991277 -32.64655197j Residual Norm: 0.00962931 <>_0.3400 : -48.52909929 -26.20528712j Residual Norm: 0.00943485 <>_0.3425 : -53.86253484 -21.89815496j Residual Norm: 0.00953668 <>_0.3450 : -60.40718603 -20.70696919j Residual Norm: 0.01053072 <>_0.3475 : -67.16364377 -23.09805675j Residual Norm: 0.01201607 <>_0.3500 : -72.16279140 -30.76882064j Residual Norm: 0.01347723 <>_0.2000 : -41.87444602 -0.44365428j Residual Norm: 0.00036040 <>_0.2025 : -42.10967462 -0.52312011j Residual Norm: 0.00036155 <>_0.2050 : -42.36608427 -0.65705988j Residual Norm: 0.00035800 <>_0.2075 : -42.61890685 -0.89982015j Residual Norm: 0.00034711 <>_0.2100 : -42.73189812 -1.31652163j Residual Norm: 0.00032763 <>_0.2125 : -42.41455085 -1.67879798j Residual Norm: 0.00030512 <>_0.2150 : -42.03704936 -1.44982572j Residual Norm: 0.00029421 <>_0.2175 : -42.12987248 -1.07125551j Residual Norm: 0.00030308 <>_0.2200 : -42.43323383 -0.88602777j Residual Norm: 0.00032280 <>_0.2225 : -42.77228065 -0.86897720j Residual Norm: 0.00034129 <>_0.2250 : -43.07663664 -1.00728683j Residual Norm: 0.00035249 <>_0.2275 : -43.19463171 -1.28845633j Residual Norm: 0.00035858 <>_0.2300 : -42.98839058 -1.38839685j Residual Norm: 0.00037198 <>_0.2325 : -42.92700222 -1.09755563j Residual Norm: 0.00040146 <>_0.2350 : -43.15513510 -0.83104626j Residual Norm: 0.00043930 <>_0.2375 : -43.46469901 -0.68819468j Residual Norm: 0.00047665 <>_0.2400 : -43.77972683 -0.61717487j Residual Norm: 0.00051114 <>_0.2425 : -44.08872248 -0.58281410j Residual Norm: 0.00054341 <>_0.2450 : -44.39360113 -0.56840512j Residual Norm: 0.00057454 <>_0.2475 : -44.69802957 -0.56605982j Residual Norm: 0.00060548 <>_0.2500 : -45.00535969 -0.57195102j Residual Norm: 0.00063695 <>_0.2525 : -45.31847554 -0.58429854j Residual Norm: 0.00066955 <>_0.2550 : -45.63997039 -0.60256750j Residual Norm: 0.00070378 <>_0.2575 : -45.97231841 -0.62729781j Residual Norm: 0.00074004 <>_0.2600 : -46.31785174 -0.66049058j Residual Norm: 0.00077834 <>_0.2625 : -46.67784360 -0.70683084j Residual Norm: 0.00081718 <>_0.2650 : -47.04753331 -0.77526838j Residual Norm: 0.00084923 <>_0.2675 : -47.40105640 -0.86762004j Residual Norm: 0.00085201 <>_0.2700 : -47.72149738 -0.92527972j Residual Norm: 0.00081462 <>_0.2725 : -48.09896719 -0.92392919j Residual Norm: 0.00080494 <>_0.2750 : -48.55384616 -0.93972808j Residual Norm: 0.00084155 <>_0.2775 : -49.05552082 -0.98954660j Residual Norm: 0.00089203 <>_0.2800 : -49.59904070 -1.06912243j Residual Norm: 0.00094297 <>_0.2825 : -50.19222252 -1.17999376j Residual Norm: 0.00099206 <>_0.2850 : -50.84846516 -1.33104012j Residual Norm: 0.00103974 <>_0.2875 : -51.58642861 -1.54016908j Residual Norm: 0.00108770 <>_0.2900 : -52.43169914 -1.84017308j Residual Norm: 0.00113943 <>_0.2925 : -53.41838927 -2.29252819j Residual Norm: 0.00120194 <>_0.2950 : -54.58533467 -3.01911287j Residual Norm: 0.00128833 <>_0.2975 : -55.94110633 -4.27569788j Residual Norm: 0.00142033 <>_0.3000 : -57.27404804 -6.59584734j Residual Norm: 0.00162888 <>_0.3025 : -57.35536711 -10.71086863j Residual Norm: 0.00195419 <>_0.3050 : -53.13234711 -14.92905872j Residual Norm: 0.00245276 <>_0.3075 : -46.90285776 -13.26844394j Residual Norm: 0.00314542 <>_0.3100 : -45.36558203 -8.69262601j Residual Norm: 0.00398382 <>_0.3125 : -46.54238732 -5.81114981j Residual Norm: 0.00497104 <>_0.3150 : -48.17239716 -4.41501402j Residual Norm: 0.00615533 <>_0.3175 : -49.78626903 -3.82257648j Residual Norm: 0.00746522 <>_0.3200 : -51.35150352 -3.83167594j Residual Norm: 0.00873510 <>_0.3225 : -52.74962267 -4.51017270j Residual Norm: 0.00987168 <>_0.3250 : -53.40235349 -5.95312441j Residual Norm: 0.01104669 <>_0.3275 : -52.47260417 -6.99315805j Residual Norm: 0.01354917 <>_0.3300 : -51.66165085 -6.34255387j Residual Norm: 0.01870276 <>_0.3325 : -51.80218431 -5.46028217j Residual Norm: 0.02281904 <>_0.3350 : -52.52372935 -4.71529190j Residual Norm: 0.02243685 <>_0.3375 : -53.49963789 -4.52689722j Residual Norm: 0.02097503 <>_0.3400 : -54.08464115 -4.56005258j Residual Norm: 0.02137628 <>_0.3425 : -54.71920142 -4.22638999j Residual Norm: 0.02150445 <>_0.3450 : -55.71619229 -3.98879244j Residual Norm: 0.01961913 <>_0.3475 : -56.93228612 -4.00712904j Residual Norm: 0.01773377 <>_0.3500 : -58.17007929 -4.57419861j Residual Norm: 0.01690743 * Info * Processing 25 Fock builds... * Info * 125 gerade trial vectors in reduced space * Info * 128 ungerade trial vectors in reduced space * Info * 27.06 MB of memory used for subspace procedure on the master node * Info * 114.60 GB of memory available for the solver on the master node *** Iteration: 6 * Residuals (Max,Min): 5.13e-03 and 2.69e-05 Operator: electric dipole (xyz) <>_0.2000 : -54.19846515 -0.55312287j Residual Norm: 0.00002686 <>_0.2025 : -54.50350248 -0.58795225j Residual Norm: 0.00002751 <>_0.2050 : -54.82212761 -0.63721746j Residual Norm: 0.00002832 <>_0.2075 : -55.14839053 -0.71469545j Residual Norm: 0.00002925 <>_0.2100 : -55.44800011 -0.83684037j Residual Norm: 0.00003004 <>_0.2125 : -55.64743301 -0.94539133j Residual Norm: 0.00003006 <>_0.2150 : -55.84105340 -0.90344872j Residual Norm: 0.00002948 <>_0.2175 : -56.16392949 -0.82230786j Residual Norm: 0.00002947 <>_0.2200 : -56.55040517 -0.78705176j Residual Norm: 0.00003016 <>_0.2225 : -56.95759828 -0.78668764j Residual Norm: 0.00003125 <>_0.2250 : -57.37552195 -0.80893208j Residual Norm: 0.00003257 <>_0.2275 : -57.79637663 -0.84751225j Residual Norm: 0.00003400 <>_0.2300 : -58.21438347 -0.88183215j Residual Norm: 0.00003514 <>_0.2325 : -58.65803923 -0.89920257j Residual Norm: 0.00003606 <>_0.2350 : -59.13772394 -0.92275899j Residual Norm: 0.00003725 <>_0.2375 : -59.64419022 -0.95838830j Residual Norm: 0.00003873 <>_0.2400 : -60.17590485 -1.00389155j Residual Norm: 0.00004042 <>_0.2425 : -60.73540108 -1.05844394j Residual Norm: 0.00004232 <>_0.2450 : -61.32660349 -1.12284773j Residual Norm: 0.00004445 <>_0.2475 : -61.95443170 -1.19929931j Residual Norm: 0.00004686 <>_0.2500 : -62.62504349 -1.29171184j Residual Norm: 0.00004963 <>_0.2525 : -63.34631309 -1.40675744j Residual Norm: 0.00005286 <>_0.2550 : -64.12839429 -1.55620542j Residual Norm: 0.00005672 <>_0.2575 : -64.98380657 -1.76213380j Residual Norm: 0.00006144 <>_0.2600 : -65.92414090 -2.06895500j Residual Norm: 0.00006731 <>_0.2625 : -66.93904228 -2.57022996j Residual Norm: 0.00007457 <>_0.2650 : -67.89275806 -3.44150599j Residual Norm: 0.00008303 <>_0.2675 : -68.21504377 -4.70792729j Residual Norm: 0.00009104 <>_0.2700 : -67.51083508 -5.15788692j Residual Norm: 0.00009522 <>_0.2725 : -67.55444709 -4.27013421j Residual Norm: 0.00009421 <>_0.2750 : -68.68540703 -3.55806736j Residual Norm: 0.00009127 <>_0.2775 : -70.18450402 -3.31034048j Residual Norm: 0.00008994 <>_0.2800 : -71.82648161 -3.35852999j Residual Norm: 0.00009148 <>_0.2825 : -73.60511561 -3.60905459j Residual Norm: 0.00009594 <>_0.2850 : -75.56881592 -4.04463584j Residual Norm: 0.00010324 <>_0.2875 : -77.78797029 -4.70195023j Residual Norm: 0.00011353 <>_0.2900 : -80.35446663 -5.67737469j Residual Norm: 0.00012719 <>_0.2925 : -83.38532824 -7.16662714j Residual Norm: 0.00014488 <>_0.2950 : -87.00596153 -9.56698673j Residual Norm: 0.00016748 <>_0.2975 : -91.21425872 -13.71603104j Residual Norm: 0.00019604 <>_0.3000 : -95.16189471 -21.30826676j Residual Norm: 0.00023148 <>_0.3025 : -94.41491406 -34.01849726j Residual Norm: 0.00027384 <>_0.3050 : -81.35955019 -43.70292911j Residual Norm: 0.00032040 <>_0.3075 : -69.49441007 -37.69629650j Residual Norm: 0.00036213 <>_0.3100 : -69.82619944 -31.56882108j Residual Norm: 0.00038617 <>_0.3125 : -70.97926984 -33.30305513j Residual Norm: 0.00040151 <>_0.3150 : -64.81500688 -34.41628973j Residual Norm: 0.00044511 <>_0.3175 : -61.27841852 -27.25825607j Residual Norm: 0.00052688 <>_0.3200 : -65.19972845 -21.63945537j Residual Norm: 0.00062097 <>_0.3225 : -71.01190437 -21.22516365j Residual Norm: 0.00070384 <>_0.3250 : -74.47632870 -25.33064475j Residual Norm: 0.00078193 <>_0.3275 : -72.26942808 -28.78403173j Residual Norm: 0.00092302 <>_0.3300 : -71.43026441 -26.82534137j Residual Norm: 0.00120342 <>_0.3325 : -74.97401756 -27.29800750j Residual Norm: 0.00154316 <>_0.3350 : -75.96222871 -31.89081405j Residual Norm: 0.00189620 <>_0.3375 : -73.40138038 -34.13653922j Residual Norm: 0.00225195 <>_0.3400 : -72.09457920 -34.26947539j Residual Norm: 0.00247850 <>_0.3425 : -72.40270834 -34.78576769j Residual Norm: 0.00253679 <>_0.3450 : -71.63932048 -36.09175294j Residual Norm: 0.00254494 <>_0.3475 : -73.10911344 -35.89449809j Residual Norm: 0.00272732 <>_0.3500 : -76.61471873 -42.02929011j Residual Norm: 0.00313370 <>_0.2000 : -56.01724030 -0.54979704j Residual Norm: 0.00003513 <>_0.2025 : -56.31861853 -0.59546315j Residual Norm: 0.00003507 <>_0.2050 : -56.63610648 -0.66430836j Residual Norm: 0.00003506 <>_0.2075 : -56.96025195 -0.77864439j Residual Norm: 0.00003510 <>_0.2100 : -57.23651568 -0.96529319j Residual Norm: 0.00003534 <>_0.2125 : -57.34796376 -1.13228919j Residual Norm: 0.00003615 <>_0.2150 : -57.44586768 -1.06303856j Residual Norm: 0.00003746 <>_0.2175 : -57.74675039 -0.93879633j Residual Norm: 0.00003858 <>_0.2200 : -58.14655132 -0.90290463j Residual Norm: 0.00003933 <>_0.2225 : -58.57370927 -0.95411071j Residual Norm: 0.00003990 <>_0.2250 : -58.98763167 -1.10442651j Residual Norm: 0.00004067 <>_0.2275 : -59.27297913 -1.35518577j Residual Norm: 0.00004254 <>_0.2300 : -59.32314611 -1.46196249j Residual Norm: 0.00004623 <>_0.2325 : -59.49930549 -1.26607824j Residual Norm: 0.00005025 <>_0.2350 : -59.91308514 -1.08904787j Residual Norm: 0.00005321 <>_0.2375 : -60.40475458 -1.00859427j Residual Norm: 0.00005542 <>_0.2400 : -60.91681138 -0.98583158j Residual Norm: 0.00005739 <>_0.2425 : -61.44187794 -0.99477360j Residual Norm: 0.00005937 <>_0.2450 : -61.98343469 -1.02393478j Residual Norm: 0.00006150 <>_0.2475 : -62.54697486 -1.06917227j Residual Norm: 0.00006384 <>_0.2500 : -63.13863293 -1.13047717j Residual Norm: 0.00006642 <>_0.2525 : -63.76538402 -1.21128316j Residual Norm: 0.00006931 <>_0.2550 : -64.43554368 -1.31960754j Residual Norm: 0.00007257 <>_0.2575 : -65.15890235 -1.47177147j Residual Norm: 0.00007629 <>_0.2600 : -65.94419733 -1.70156650j Residual Norm: 0.00008058 <>_0.2625 : -66.78276751 -2.08098089j Residual Norm: 0.00008550 <>_0.2650 : -67.56807737 -2.74562809j Residual Norm: 0.00009089 <>_0.2675 : -67.85531046 -3.71394906j Residual Norm: 0.00009598 <>_0.2700 : -67.33526170 -4.04241834j Residual Norm: 0.00009953 <>_0.2725 : -67.38464373 -3.32367638j Residual Norm: 0.00010170 <>_0.2750 : -68.26350166 -2.73139784j Residual Norm: 0.00010435 <>_0.2775 : -69.40713566 -2.48553571j Residual Norm: 0.00010867 <>_0.2800 : -70.63264316 -2.44826885j Residual Norm: 0.00011481 <>_0.2825 : -71.92411698 -2.53594931j Residual Norm: 0.00012273 <>_0.2850 : -73.30325328 -2.71723865j Residual Norm: 0.00013251 <>_0.2875 : -74.80169761 -2.98992040j Residual Norm: 0.00014442 <>_0.2900 : -76.45787264 -3.37346612j Residual Norm: 0.00015896 <>_0.2925 : -78.31853465 -3.91400290j Residual Norm: 0.00017679 <>_0.2950 : -80.43750832 -4.70458932j Residual Norm: 0.00019879 <>_0.2975 : -82.85207671 -5.93472513j Residual Norm: 0.00022581 <>_0.3000 : -85.44715042 -7.97853787j Residual Norm: 0.00025772 <>_0.3025 : -87.42752429 -11.24089970j Residual Norm: 0.00029028 <>_0.3050 : -87.39216586 -14.29256300j Residual Norm: 0.00031135 <>_0.3075 : -88.00624846 -14.96566377j Residual Norm: 0.00031580 <>_0.3100 : -91.22195708 -16.83230729j Residual Norm: 0.00032697 <>_0.3125 : -93.64870125 -21.91322528j Residual Norm: 0.00035574 <>_0.3150 : -92.29980984 -26.27005430j Residual Norm: 0.00037442 <>_0.3175 : -93.46630956 -26.76149452j Residual Norm: 0.00035884 <>_0.3200 : -99.84687893 -30.97216954j Residual Norm: 0.00034502 <>_0.3225 : -106.20776636 -44.27276516j Residual Norm: 0.00038504 <>_0.3250 : -100.95976482 -68.56119532j Residual Norm: 0.00049345 <>_0.3275 : -69.73518550 -82.99537887j Residual Norm: 0.00070596 <>_0.3300 : -44.56566448 -65.16244726j Residual Norm: 0.00114004 <>_0.3325 : -42.64780796 -47.09839670j Residual Norm: 0.00170542 <>_0.3350 : -45.00683071 -39.21535963j Residual Norm: 0.00193788 <>_0.3375 : -45.56135282 -32.73019938j Residual Norm: 0.00190423 <>_0.3400 : -48.58763594 -26.30857876j Residual Norm: 0.00195433 <>_0.3425 : -53.93524806 -21.98365006j Residual Norm: 0.00221398 <>_0.3450 : -60.50290671 -20.85035034j Residual Norm: 0.00263136 <>_0.3475 : -67.25138443 -23.36399573j Residual Norm: 0.00312609 <>_0.3500 : -72.08594445 -31.24721477j Residual Norm: 0.00361603 <>_0.2000 : -41.87444824 -0.44365489j Residual Norm: 0.00004504 <>_0.2025 : -42.10967711 -0.52312098j Residual Norm: 0.00004501 <>_0.2050 : -42.36608704 -0.65706124j Residual Norm: 0.00004447 <>_0.2075 : -42.61890964 -0.89982244j Residual Norm: 0.00004306 <>_0.2100 : -42.73189972 -1.31652512j Residual Norm: 0.00004062 <>_0.2125 : -42.41455003 -1.67880020j Residual Norm: 0.00003789 <>_0.2150 : -42.03704966 -1.44982543j Residual Norm: 0.00003678 <>_0.2175 : -42.12987444 -1.07125536j Residual Norm: 0.00003829 <>_0.2200 : -42.43323643 -0.88602823j Residual Norm: 0.00004116 <>_0.2225 : -42.77228353 -0.86897827j Residual Norm: 0.00004382 <>_0.2250 : -43.07663926 -1.00728869j Residual Norm: 0.00004557 <>_0.2275 : -43.19463266 -1.28845820j Residual Norm: 0.00004695 <>_0.2300 : -42.98839128 -1.38839540j Residual Norm: 0.00004984 <>_0.2325 : -42.92700642 -1.09755330j Residual Norm: 0.00005515 <>_0.2350 : -43.15514106 -0.83104534j Residual Norm: 0.00006145 <>_0.2375 : -43.46470564 -0.68819479j Residual Norm: 0.00006753 <>_0.2400 : -43.77973398 -0.61717560j Residual Norm: 0.00007316 <>_0.2425 : -44.08873025 -0.58281526j Residual Norm: 0.00007852 <>_0.2450 : -44.39360966 -0.56840666j Residual Norm: 0.00008381 <>_0.2475 : -44.69803904 -0.56606175j Residual Norm: 0.00008918 <>_0.2500 : -45.00537029 -0.57195339j Residual Norm: 0.00009475 <>_0.2525 : -45.31848750 -0.58430144j Residual Norm: 0.00010063 <>_0.2550 : -45.63998398 -0.60257108j Residual Norm: 0.00010691 <>_0.2575 : -45.97233397 -0.62730234j Residual Norm: 0.00011366 <>_0.2600 : -46.31786964 -0.66049652j Residual Norm: 0.00012091 <>_0.2625 : -46.67786411 -0.70683908j Residual Norm: 0.00012840 <>_0.2650 : -47.04755585 -0.77528046j Residual Norm: 0.00013480 <>_0.2675 : -47.40107767 -0.86763626j Residual Norm: 0.00013598 <>_0.2700 : -47.72151659 -0.92529420j Residual Norm: 0.00012957 <>_0.2725 : -48.09899071 -0.92394121j Residual Norm: 0.00012805 <>_0.2750 : -48.55387576 -0.93974066j Residual Norm: 0.00013540 <>_0.2775 : -49.05555720 -0.98956115j Residual Norm: 0.00014554 <>_0.2800 : -49.59908504 -1.06914014j Residual Norm: 0.00015587 <>_0.2825 : -50.19227651 -1.18001621j Residual Norm: 0.00016583 <>_0.2850 : -50.84853108 -1.33106980j Residual Norm: 0.00017537 <>_0.2875 : -51.58650942 -1.54021046j Residual Norm: 0.00018457 <>_0.2900 : -52.43179837 -1.84023484j Residual Norm: 0.00019372 <>_0.2925 : -53.41850939 -2.29262888j Residual Norm: 0.00020366 <>_0.2950 : -54.58546877 -3.01929488j Residual Norm: 0.00021637 <>_0.2975 : -55.94119730 -4.27606004j Residual Norm: 0.00023581 <>_0.3000 : -57.27379774 -6.59657276j Residual Norm: 0.00026865 <>_0.3025 : -57.35361630 -10.71170446j Residual Norm: 0.00032439 <>_0.3050 : -53.12851714 -14.92639133j Residual Norm: 0.00041619 <>_0.3075 : -46.90405026 -13.26117194j Residual Norm: 0.00055129 <>_0.3100 : -45.37237188 -8.68800254j Residual Norm: 0.00072347 <>_0.3125 : -46.55123733 -5.81010407j Residual Norm: 0.00093463 <>_0.3150 : -48.18289452 -4.41711506j Residual Norm: 0.00119621 <>_0.3175 : -49.79882523 -3.82885896j Residual Norm: 0.00150079 <>_0.3200 : -51.36649130 -3.84457402j Residual Norm: 0.00181899 <>_0.3225 : -52.76665901 -4.53524530j Residual Norm: 0.00212994 <>_0.3250 : -53.41544964 -6.00204551j Residual Norm: 0.00246322 <>_0.3275 : -52.45301780 -7.08193433j Residual Norm: 0.00309088 <>_0.3300 : -51.52901376 -6.43229302j Residual Norm: 0.00427873 <>_0.3325 : -51.62187326 -5.37953941j Residual Norm: 0.00513038 <>_0.3350 : -52.47253779 -4.56869699j Residual Norm: 0.00502596 <>_0.3375 : -53.50506572 -4.41025890j Residual Norm: 0.00468565 <>_0.3400 : -54.12464288 -4.44272224j Residual Norm: 0.00470047 <>_0.3425 : -54.81378015 -4.14833375j Residual Norm: 0.00473735 <>_0.3450 : -55.80642148 -3.96372361j Residual Norm: 0.00436425 <>_0.3475 : -57.00483610 -3.99837931j Residual Norm: 0.00401594 <>_0.3500 : -58.23203201 -4.56717542j Residual Norm: 0.00399941 * Info * Processing 20 Fock builds... * Info * 143 gerade trial vectors in reduced space * Info * 148 ungerade trial vectors in reduced space * Info * 28.45 MB of memory used for subspace procedure on the master node * Info * 114.62 GB of memory available for the solver on the master node *** Iteration: 7 * Residuals (Max,Min): 1.01e-03 and 1.36e-05 Operator: electric dipole (xyz) <>_0.2850 : -75.56881740 -4.04463668j Residual Norm: 0.00001478 <>_0.2875 : -77.78797214 -4.70195170j Residual Norm: 0.00001647 <>_0.2900 : -80.35446901 -5.67737733j Residual Norm: 0.00001866 <>_0.2925 : -83.38533126 -7.16663208j Residual Norm: 0.00002145 <>_0.2950 : -87.00596483 -9.56699653j Residual Norm: 0.00002498 <>_0.2975 : -91.21425917 -13.71605149j Residual Norm: 0.00002941 <>_0.3000 : -95.16187595 -21.30830743j Residual Norm: 0.00003488 <>_0.3025 : -94.41482111 -34.01853694j Residual Norm: 0.00004143 <>_0.3050 : -81.35941313 -43.70281734j Residual Norm: 0.00004864 <>_0.3075 : -69.49445003 -37.69611694j Residual Norm: 0.00005521 <>_0.3100 : -69.82631930 -31.56875406j Residual Norm: 0.00005936 <>_0.3125 : -70.97932453 -33.30305583j Residual Norm: 0.00006272 <>_0.3150 : -64.81504070 -34.41617852j Residual Norm: 0.00007103 <>_0.3175 : -61.27863001 -27.25814239j Residual Norm: 0.00008578 <>_0.3200 : -65.20003269 -21.63948902j Residual Norm: 0.00010312 <>_0.3225 : -71.01221468 -21.22537403j Residual Norm: 0.00011968 <>_0.3250 : -74.47653191 -25.33103195j Residual Norm: 0.00013675 <>_0.3275 : -72.26954580 -28.78448525j Residual Norm: 0.00016545 <>_0.3300 : -71.43022293 -26.82624703j Residual Norm: 0.00021795 <>_0.3325 : -74.97272053 -27.29909920j Residual Norm: 0.00027882 <>_0.3350 : -75.95985978 -31.88946426j Residual Norm: 0.00034177 <>_0.3375 : -73.40215317 -34.13420278j Residual Norm: 0.00041534 <>_0.3400 : -72.09672694 -34.26729088j Residual Norm: 0.00049031 <>_0.3425 : -72.40773318 -34.78827888j Residual Norm: 0.00054459 <>_0.3450 : -71.63976787 -36.09634217j Residual Norm: 0.00056911 <>_0.3475 : -73.11041135 -35.90102563j Residual Norm: 0.00059490 <>_0.3500 : -76.60698061 -42.04459701j Residual Norm: 0.00064630 <>_0.2725 : -67.38464430 -3.32367568j Residual Norm: 0.00001359 <>_0.2750 : -68.26350269 -2.73139759j Residual Norm: 0.00001442 <>_0.2775 : -69.40713688 -2.48553580j Residual Norm: 0.00001544 <>_0.2800 : -70.63264456 -2.44826922j Residual Norm: 0.00001668 <>_0.2825 : -71.92411863 -2.53594996j Residual Norm: 0.00001816 <>_0.2850 : -73.30325530 -2.71723965j Residual Norm: 0.00001991 <>_0.2875 : -74.80170014 -2.98992195j Residual Norm: 0.00002199 <>_0.2900 : -76.45787592 -3.37346854j Residual Norm: 0.00002450 <>_0.2925 : -78.31853896 -3.91400685j Residual Norm: 0.00002754 <>_0.2950 : -80.43751394 -4.70459614j Residual Norm: 0.00003124 <>_0.2975 : -82.85208334 -5.93473761j Residual Norm: 0.00003572 <>_0.3000 : -85.44715438 -7.97856125j Residual Norm: 0.00004089 <>_0.3025 : -87.42751017 -11.24093517j Residual Norm: 0.00004598 <>_0.3050 : -87.39212758 -14.29257998j Residual Norm: 0.00004909 <>_0.3075 : -88.00622821 -14.96566851j Residual Norm: 0.00005007 <>_0.3100 : -91.22193578 -16.83234326j Residual Norm: 0.00005317 <>_0.3125 : -93.64861582 -21.91328327j Residual Norm: 0.00005915 <>_0.3150 : -92.29966408 -26.27003000j Residual Norm: 0.00006287 <>_0.3175 : -93.46621434 -26.76142876j Residual Norm: 0.00006113 <>_0.3200 : -99.84677170 -30.97215584j Residual Norm: 0.00006167 <>_0.3225 : -106.20749061 -44.27282115j Residual Norm: 0.00007302 <>_0.3250 : -100.95897712 -68.56106435j Residual Norm: 0.00009641 <>_0.3275 : -69.73419374 -82.99422863j Residual Norm: 0.00013881 <>_0.3300 : -44.56471394 -65.15984102j Residual Norm: 0.00022419 <>_0.3325 : -42.65116396 -47.09358161j Residual Norm: 0.00033597 <>_0.3350 : -45.01293516 -39.21564781j Residual Norm: 0.00038731 <>_0.3375 : -45.56598763 -32.73342875j Residual Norm: 0.00039815 <>_0.3400 : -48.58983744 -26.31245707j Residual Norm: 0.00041767 <>_0.3425 : -53.93832104 -21.98755863j Residual Norm: 0.00046380 <>_0.3450 : -60.50668036 -20.85729510j Residual Norm: 0.00054463 <>_0.3475 : -67.25424091 -23.37713701j Residual Norm: 0.00064485 <>_0.3500 : -72.07909548 -31.27083035j Residual Norm: 0.00075076 <>_0.2525 : -45.31848770 -0.58430149j Residual Norm: 0.00001377 <>_0.2550 : -45.63998421 -0.60257115j Residual Norm: 0.00001427 <>_0.2575 : -45.97233423 -0.62730243j Residual Norm: 0.00001489 <>_0.2600 : -46.31786996 -0.66049664j Residual Norm: 0.00001561 <>_0.2625 : -46.67786448 -0.70683925j Residual Norm: 0.00001640 <>_0.2650 : -47.04755627 -0.77528070j Residual Norm: 0.00001717 <>_0.2675 : -47.40107807 -0.86763659j Residual Norm: 0.00001758 <>_0.2700 : -47.72151695 -0.92529452j Residual Norm: 0.00001756 <>_0.2725 : -48.09899116 -0.92394148j Residual Norm: 0.00001810 <>_0.2750 : -48.55387635 -0.93974095j Residual Norm: 0.00001938 <>_0.2775 : -49.05555795 -0.98956149j Residual Norm: 0.00002094 <>_0.2800 : -49.59908597 -1.06914056j Residual Norm: 0.00002262 <>_0.2825 : -50.19227767 -1.18001674j Residual Norm: 0.00002440 <>_0.2850 : -50.84853253 -1.33107051j Residual Norm: 0.00002632 <>_0.2875 : -51.58651123 -1.54021144j Residual Norm: 0.00002843 <>_0.2900 : -52.43180062 -1.84023629j Residual Norm: 0.00003083 <>_0.2925 : -53.41851216 -2.29263119j Residual Norm: 0.00003375 <>_0.2950 : -54.58547187 -3.01929898j Residual Norm: 0.00003755 <>_0.2975 : -55.94119936 -4.27606806j Residual Norm: 0.00004286 <>_0.3000 : -57.27379155 -6.59658852j Residual Norm: 0.00005058 <>_0.3025 : -57.35357419 -10.71171995j Residual Norm: 0.00006201 <>_0.3050 : -53.12843019 -14.92631462j Residual Norm: 0.00007921 <>_0.3075 : -46.90410412 -13.26098355j Residual Norm: 0.00010355 <>_0.3100 : -45.37257720 -8.68789392j Residual Norm: 0.00013429 <>_0.3125 : -46.55150398 -5.81010150j Residual Norm: 0.00017214 <>_0.3150 : -48.18321661 -4.41721640j Residual Norm: 0.00021963 <>_0.3175 : -49.79921745 -3.82911168j Residual Norm: 0.00027591 <>_0.3200 : -51.36696196 -3.84508400j Residual Norm: 0.00033616 <>_0.3225 : -52.76716505 -4.53625062j Residual Norm: 0.00039715 <>_0.3250 : -53.41564923 -6.00401975j Residual Norm: 0.00046533 <>_0.3275 : -52.45149939 -7.08530772j Residual Norm: 0.00059354 <>_0.3300 : -51.52279513 -6.43450493j Residual Norm: 0.00083337 <>_0.3325 : -51.61571798 -5.37440691j Residual Norm: 0.00101167 <>_0.3350 : -52.47207191 -4.56234945j Residual Norm: 0.00100620 <>_0.3375 : -53.50662776 -4.40565512j Residual Norm: 0.00095676 <>_0.3400 : -54.12744929 -4.43851708j Residual Norm: 0.00098177 <>_0.3425 : -54.81835852 -4.14598214j Residual Norm: 0.00100876 <>_0.3450 : -55.81048110 -3.96337590j Residual Norm: 0.00093564 <>_0.3475 : -57.00816338 -3.99844559j Residual Norm: 0.00085383 <>_0.3500 : -58.23509432 -4.56709037j Residual Norm: 0.00084726 * Info * Processing 15 Fock builds... * Info * 158 gerade trial vectors in reduced space * Info * 163 ungerade trial vectors in reduced space * Info * 29.54 MB of memory used for subspace procedure on the master node * Info * 114.58 GB of memory available for the solver on the master node *** Iteration: 8 * Residuals (Max,Min): 2.16e-04 and 1.36e-05 Operator: electric dipole (xyz) <>_0.3200 : -65.20004045 -21.63949044j Residual Norm: 0.00001756 <>_0.3225 : -71.01222238 -21.22538068j Residual Norm: 0.00002078 <>_0.3250 : -74.47653573 -25.33104404j Residual Norm: 0.00002418 <>_0.3275 : -72.26954554 -28.78449922j Residual Norm: 0.00002970 <>_0.3300 : -71.43021483 -26.82627325j Residual Norm: 0.00004001 <>_0.3325 : -74.97267224 -27.29912571j Residual Norm: 0.00005244 <>_0.3350 : -75.95977434 -31.88941295j Residual Norm: 0.00006575 <>_0.3375 : -73.40216059 -34.13407689j Residual Norm: 0.00008152 <>_0.3400 : -72.09687712 -34.26716549j Residual Norm: 0.00009957 <>_0.3425 : -72.40797432 -34.78842134j Residual Norm: 0.00011455 <>_0.3450 : -71.63977544 -36.09653972j Residual Norm: 0.00012156 <>_0.3475 : -73.11048393 -35.90127115j Residual Norm: 0.00013089 <>_0.3500 : -76.60673369 -42.04521284j Residual Norm: 0.00014891 <>_0.3275 : -69.73415025 -82.99418808j Residual Norm: 0.00002828 <>_0.3300 : -44.56467098 -65.15972775j Residual Norm: 0.00004705 <>_0.3325 : -42.65131185 -47.09337974j Residual Norm: 0.00007244 <>_0.3350 : -45.01320874 -39.21567709j Residual Norm: 0.00008401 <>_0.3375 : -45.56616054 -32.73359481j Residual Norm: 0.00008606 <>_0.3400 : -48.58991082 -26.31263016j Residual Norm: 0.00009082 <>_0.3425 : -53.93841394 -21.98773697j Residual Norm: 0.00010274 <>_0.3450 : -60.50678747 -20.85757653j Residual Norm: 0.00012502 <>_0.3475 : -67.25431216 -23.37764782j Residual Norm: 0.00015345 <>_0.3500 : -72.07878908 -31.27174792j Residual Norm: 0.00018216 <>_0.3075 : -46.90410559 -13.26097817j Residual Norm: 0.00001802 <>_0.3100 : -45.37258306 -8.68789086j Residual Norm: 0.00002360 <>_0.3125 : -46.55151166 -5.81010157j Residual Norm: 0.00003070 <>_0.3150 : -48.18322602 -4.41721964j Residual Norm: 0.00003989 <>_0.3175 : -49.79922902 -3.82911975j Residual Norm: 0.00005105 <>_0.3200 : -51.36697588 -3.84510042j Residual Norm: 0.00006330 <>_0.3225 : -52.76717979 -4.53628336j Residual Norm: 0.00007608 <>_0.3250 : -53.41565316 -6.00408505j Residual Norm: 0.00009088 <>_0.3275 : -52.45144265 -7.08542139j Residual Norm: 0.00011884 <>_0.3300 : -51.52256958 -6.43457326j Residual Norm: 0.00017105 <>_0.3325 : -51.61550077 -5.37420604j Residual Norm: 0.00021155 <>_0.3350 : -52.47206572 -4.56210454j Residual Norm: 0.00021331 <>_0.3375 : -53.50670463 -4.40547097j Residual Norm: 0.00020384 <>_0.3400 : -54.12758567 -4.43836026j Residual Norm: 0.00020908 <>_0.3425 : -54.81855264 -4.14590972j Residual Norm: 0.00021631 <>_0.3450 : -55.81064386 -3.96337657j Residual Norm: 0.00020294 <>_0.3475 : -57.00829673 -3.99845098j Residual Norm: 0.00018831 <>_0.3500 : -58.23522663 -4.56707661j Residual Norm: 0.00019204 * Info * Processing 11 Fock builds... * Info * 169 gerade trial vectors in reduced space * Info * 174 ungerade trial vectors in reduced space * Info * 30.35 MB of memory used for subspace procedure on the master node * Info * 114.55 GB of memory available for the solver on the master node *** Iteration: 9 * Residuals (Max,Min): 9.96e-05 and 1.36e-05 Operator: electric dipole (xyz) <>_0.3425 : -72.40798312 -34.78842764j Residual Norm: 0.00001708 <>_0.3450 : -71.63977674 -36.09654824j Residual Norm: 0.00001915 <>_0.3475 : -73.11048686 -35.90128413j Residual Norm: 0.00002239 <>_0.3500 : -76.60671956 -42.04524209j Residual Norm: 0.00002748 <>_0.3425 : -53.93841792 -21.98774499j Residual Norm: 0.00001807 <>_0.3450 : -60.50679155 -20.85758938j Residual Norm: 0.00002252 <>_0.3475 : -67.25431375 -23.37767116j Residual Norm: 0.00002801 <>_0.3500 : -72.07877170 -31.27178944j Residual Norm: 0.00003401 <>_0.3275 : -52.45144095 -7.08542445j Residual Norm: 0.00001628 <>_0.3300 : -51.52256299 -6.43457490j Residual Norm: 0.00002380 <>_0.3325 : -51.61549464 -5.37419965j Residual Norm: 0.00002983 <>_0.3350 : -52.47206607 -4.56209694j Residual Norm: 0.00003047 <>_0.3375 : -53.50670764 -4.40546532j Residual Norm: 0.00002945 <>_0.3400 : -54.12759055 -4.43835575j Residual Norm: 0.00003055 <>_0.3425 : -54.81855904 -4.14590793j Residual Norm: 0.00003214 <>_0.3450 : -55.81064914 -3.96337687j Residual Norm: 0.00003087 <>_0.3475 : -57.00830113 -3.99845114j Residual Norm: 0.00002953 <>_0.3500 : -58.23523119 -4.56707560j Residual Norm: 0.00003170 * Info * Checkpoint written to file: alanine-cpp_rsp.h5 * Info * Time spent in writing checkpoint file: 0.01 sec *** Complex response converged in 9 iterations. Time: 72.96 sec * Info * Response solution vectors written to file: alanine-cpp.h5 Response Functions at Given Frequencies ======================================= Dipole Dipole Frequency Real Imaginary ----------------------------------------------------------- << x ; x >> 0.2000 -54.19846515 -0.55312287j << x ; y >> 0.2000 -0.17764098 -0.05375516j << x ; z >> 0.2000 0.09762066 0.06692959j << y ; x >> 0.2000 -0.17764098 -0.05375516j << y ; y >> 0.2000 -56.01724030 -0.54979704j << y ; z >> 0.2000 -1.94033036 0.06475024j << z ; x >> 0.2000 0.09762066 0.06692959j << z ; y >> 0.2000 -1.94033036 0.06475024j << z ; z >> 0.2000 -41.87444824 -0.44365489j Dipole Dipole Frequency Real Imaginary ----------------------------------------------------------- << x ; x >> 0.2025 -54.50350248 -0.58795225j << x ; y >> 0.2025 -0.20391774 -0.07678141j << x ; z >> 0.2025 0.12899763 0.10137088j << y ; x >> 0.2025 -0.20391774 -0.07678141j << y ; y >> 0.2025 -56.31861853 -0.59546315j << y ; z >> 0.2025 -1.91159012 0.10956610j << z ; x >> 0.2025 0.12899763 0.10137088j << z ; y >> 0.2025 -1.91159012 0.10956610j << z ; z >> 0.2025 -42.10967711 -0.52312098j Dipole Dipole Frequency Real Imaginary ----------------------------------------------------------- << x ; x >> 0.2050 -54.82212761 -0.63721746j << x ; y >> 0.2050 -0.23561526 -0.11713174j << x ; z >> 0.2050 0.16791195 0.16271394j << y ; x >> 0.2050 -0.23561526 -0.11713174j << y ; y >> 0.2050 -56.63610648 -0.66430836j << y ; z >> 0.2050 -1.87260096 0.18906844j << z ; x >> 0.2050 0.16791195 0.16271394j << z ; y >> 0.2050 -1.87260096 0.18906844j << z ; z >> 0.2050 -42.36608704 -0.65706124j Dipole Dipole Frequency Real Imaginary ----------------------------------------------------------- << x ; x >> 0.2075 -55.14839053 -0.71469545j << x ; y >> 0.2075 -0.26469396 -0.19219824j << x ; z >> 0.2075 0.20157328 0.27818135j << y ; x >> 0.2075 -0.26469396 -0.19219824j << y ; y >> 0.2075 -56.96025195 -0.77864439j << y ; z >> 0.2075 -1.83915367 0.33798285j << z ; x >> 0.2075 0.20157328 0.27818135j << z ; y >> 0.2075 -1.83915367 0.33798285j << z ; z >> 0.2075 -42.61890964 -0.89982244j Dipole Dipole Frequency Real Imaginary ----------------------------------------------------------- << x ; x >> 0.2100 -55.44800011 -0.83684037j << x ; y >> 0.2100 -0.24729657 -0.32279399j << x ; z >> 0.2100 0.16090779 0.48032708j << y ; x >> 0.2100 -0.24729657 -0.32279399j << y ; y >> 0.2100 -57.23651568 -0.96529319j << y ; z >> 0.2100 -1.89798664 0.59798069j << z ; x >> 0.2100 0.16090779 0.48032708j << z ; y >> 0.2100 -1.89798664 0.59798069j << z ; z >> 0.2100 -42.73189972 -1.31652512j Dipole Dipole Frequency Real Imaginary ----------------------------------------------------------- << x ; x >> 0.2125 -55.64743301 -0.94539133j << x ; y >> 0.2125 -0.08999955 -0.43542756j << x ; z >> 0.2125 -0.10104449 0.65356004j << y ; x >> 0.2125 -0.08999955 -0.43542756j << y ; y >> 0.2125 -57.34796376 -1.13228919j << y ; z >> 0.2125 -2.23400882 0.82397582j << z ; x >> 0.2125 -0.10104449 0.65356004j << z ; y >> 0.2125 -2.23400882 0.82397582j << z ; z >> 0.2125 -42.41455003 -1.67880020j Dipole Dipole Frequency Real Imaginary ----------------------------------------------------------- << x ; x >> 0.2150 -55.84105340 -0.90344872j << x ; y >> 0.2150 0.08853406 -0.35742956j << x ; z >> 0.2150 -0.39830301 0.52643346j << y ; x >> 0.2150 0.08853406 -0.35742956j << y ; y >> 0.2150 -57.44586768 -1.06303856j << y ; z >> 0.2150 -2.61125008 0.67474357j << z ; x >> 0.2150 -0.39830301 0.52643346j << z ; y >> 0.2150 -2.61125008 0.67474357j << z ; z >> 0.2150 -42.03704966 -1.44982543j Dipole Dipole Frequency Real Imaginary ----------------------------------------------------------- << x ; x >> 0.2175 -56.16392949 -0.82230786j << x ; y >> 0.2175 0.11822417 -0.23000599j << x ; z >> 0.2175 -0.46423657 0.32009024j << y ; x >> 0.2175 0.11822417 -0.23000599j << y ; y >> 0.2175 -57.74675039 -0.93879633j << y ; z >> 0.2175 -2.69155445 0.43285085j << z ; x >> 0.2175 -0.46423657 0.32009024j << z ; y >> 0.2175 -2.69155445 0.43285085j << z ; z >> 0.2175 -42.12987444 -1.07125536j Dipole Dipole Frequency Real Imaginary ----------------------------------------------------------- << x ; x >> 0.2200 -56.55040517 -0.78705176j << x ; y >> 0.2200 0.08267817 -0.16202240j << x ; z >> 0.2200 -0.43056985 0.20435338j << y ; x >> 0.2200 0.08267817 -0.16202240j << y ; y >> 0.2200 -58.14655132 -0.90290463j << y ; z >> 0.2200 -2.64015544 0.31938168j << z ; x >> 0.2200 -0.43056985 0.20435338j << z ; y >> 0.2200 -2.64015544 0.31938168j << z ; z >> 0.2200 -42.43323643 -0.88602823j Dipole Dipole Frequency Real Imaginary ----------------------------------------------------------- << x ; x >> 0.2225 -56.95759828 -0.78668764j << x ; y >> 0.2225 0.03758683 -0.14271372j << x ; z >> 0.2225 -0.38475608 0.16002419j << y ; x >> 0.2225 0.03758683 -0.14271372j << y ; y >> 0.2225 -58.57370927 -0.95411071j << y ; z >> 0.2225 -2.56955323 0.32407317j << z ; x >> 0.2225 -0.38475608 0.16002419j << z ; y >> 0.2225 -2.56955323 0.32407317j << z ; z >> 0.2225 -42.77228353 -0.86897827j Dipole Dipole Frequency Real Imaginary ----------------------------------------------------------- << x ; x >> 0.2250 -57.37552195 -0.80893208j << x ; y >> 0.2250 0.00150877 -0.16274616j << x ; z >> 0.2250 -0.35319716 0.16809244j << y ; x >> 0.2250 0.00150877 -0.16274616j << y ; y >> 0.2250 -58.98763167 -1.10442651j << y ; z >> 0.2250 -2.53332593 0.44995027j << z ; x >> 0.2250 -0.35319716 0.16809244j << z ; y >> 0.2250 -2.53332593 0.44995027j << z ; z >> 0.2250 -43.07663926 -1.00728869j Dipole Dipole Frequency Real Imaginary ----------------------------------------------------------- << x ; x >> 0.2275 -57.79637663 -0.84751225j << x ; y >> 0.2275 0.00609041 -0.21627107j << x ; z >> 0.2275 -0.37265713 0.21763177j << y ; x >> 0.2275 0.00609041 -0.21627107j << y ; y >> 0.2275 -59.27297913 -1.35518577j << y ; z >> 0.2275 -2.66450499 0.69306924j << z ; x >> 0.2275 -0.37265713 0.21763177j << z ; y >> 0.2275 -2.66450499 0.69306924j << z ; z >> 0.2275 -43.19463266 -1.28845820j Dipole Dipole Frequency Real Imaginary ----------------------------------------------------------- << x ; x >> 0.2300 -58.21438347 -0.88183215j << x ; y >> 0.2300 0.07943526 -0.23444538j << x ; z >> 0.2300 -0.47520339 0.22806468j << y ; x >> 0.2300 0.07943526 -0.23444538j << y ; y >> 0.2300 -59.32314611 -1.46196249j << y ; z >> 0.2300 -3.08538230 0.77218281j << z ; x >> 0.2300 -0.47520339 0.22806468j << z ; y >> 0.2300 -3.08538230 0.77218281j << z ; z >> 0.2300 -42.98839128 -1.38839540j Dipole Dipole Frequency Real Imaginary ----------------------------------------------------------- << x ; x >> 0.2325 -58.65803923 -0.89920257j << x ; y >> 0.2325 0.12333900 -0.17309234j << x ; z >> 0.2325 -0.54913207 0.14781028j << y ; x >> 0.2325 0.12333900 -0.17309234j << y ; y >> 0.2325 -59.49930549 -1.26607824j << y ; z >> 0.2325 -3.38553900 0.50487118j << z ; x >> 0.2325 -0.54913207 0.14781028j << z ; y >> 0.2325 -3.38553900 0.50487118j << z ; z >> 0.2325 -42.92700642 -1.09755330j Dipole Dipole Frequency Real Imaginary ----------------------------------------------------------- << x ; x >> 0.2350 -59.13772394 -0.92275899j << x ; y >> 0.2350 0.10705496 -0.11838637j << x ; z >> 0.2350 -0.55986233 0.07412819j << y ; x >> 0.2350 0.10705496 -0.11838637j << y ; y >> 0.2350 -59.91308514 -1.08904787j << y ; z >> 0.2350 -3.43922998 0.25621540j << z ; x >> 0.2350 -0.55986233 0.07412819j << z ; y >> 0.2350 -3.43922998 0.25621540j << z ; z >> 0.2350 -43.15514106 -0.83104534j Dipole Dipole Frequency Real Imaginary ----------------------------------------------------------- << x ; x >> 0.2375 -59.64419022 -0.95838830j << x ; y >> 0.2375 0.07313752 -0.09111347j << x ; z >> 0.2375 -0.55664005 0.02984625j << y ; x >> 0.2375 0.07313752 -0.09111347j << y ; y >> 0.2375 -60.40475458 -1.00859427j << y ; z >> 0.2375 -3.43028439 0.11367180j << z ; x >> 0.2375 -0.55664005 0.02984625j << z ; y >> 0.2375 -3.43028439 0.11367180j << z ; z >> 0.2375 -43.46470564 -0.68819479j Dipole Dipole Frequency Real Imaginary ----------------------------------------------------------- << x ; x >> 0.2400 -60.17590485 -1.00389155j << x ; y >> 0.2400 0.03652535 -0.08088116j << x ; z >> 0.2400 -0.55762710 0.00214854j << y ; x >> 0.2400 0.03652535 -0.08088116j << y ; y >> 0.2400 -60.91681138 -0.98583158j << y ; z >> 0.2400 -3.42655901 0.03175578j << z ; x >> 0.2400 -0.55762710 0.00214854j << z ; y >> 0.2400 -3.42655901 0.03175578j << z ; z >> 0.2400 -43.77973398 -0.61717560j Dipole Dipole Frequency Real Imaginary ----------------------------------------------------------- << x ; x >> 0.2425 -60.73540108 -1.05844394j << x ; y >> 0.2425 -0.00148625 -0.08106561j << x ; z >> 0.2425 -0.56591788 -0.01779376j << y ; x >> 0.2425 -0.00148625 -0.08106561j << y ; y >> 0.2425 -61.44187794 -0.99477360j << y ; z >> 0.2425 -3.43939278 -0.02060302j << z ; x >> 0.2425 -0.56591788 -0.01779376j << z ; y >> 0.2425 -3.43939278 -0.02060302j << z ; z >> 0.2425 -44.08873025 -0.58281526j Dipole Dipole Frequency Real Imaginary ----------------------------------------------------------- << x ; x >> 0.2450 -61.32660349 -1.12284773j << x ; y >> 0.2450 -0.04275767 -0.08932119j << x ; z >> 0.2450 -0.58164813 -0.03448950j << y ; x >> 0.2450 -0.04275767 -0.08932119j << y ; y >> 0.2450 -61.98343469 -1.02393478j << y ; z >> 0.2450 -3.46849774 -0.05847145j << z ; x >> 0.2450 -0.58164813 -0.03448950j << z ; y >> 0.2450 -3.46849774 -0.05847145j << z ; z >> 0.2450 -44.39360966 -0.56840666j Dipole Dipole Frequency Real Imaginary ----------------------------------------------------------- << x ; x >> 0.2475 -61.95443170 -1.19929931j << x ; y >> 0.2475 -0.09006588 -0.10583632j << x ; z >> 0.2475 -0.60479552 -0.05051879j << y ; x >> 0.2475 -0.09006588 -0.10583632j << y ; y >> 0.2475 -62.54697486 -1.06917227j << y ; z >> 0.2475 -3.51227616 -0.08943647j << z ; x >> 0.2475 -0.60479552 -0.05051879j << z ; y >> 0.2475 -3.51227616 -0.08943647j << z ; z >> 0.2475 -44.69803904 -0.56606175j Dipole Dipole Frequency Real Imaginary ----------------------------------------------------------- << x ; x >> 0.2500 -62.62504349 -1.29171184j << x ; y >> 0.2500 -0.14694187 -0.13284506j << x ; z >> 0.2500 -0.63573862 -0.06781808j << y ; x >> 0.2500 -0.14694187 -0.13284506j << y ; y >> 0.2500 -63.13863293 -1.13047717j << y ; z >> 0.2500 -3.56973835 -0.11791496j << z ; x >> 0.2500 -0.63573862 -0.06781808j << z ; y >> 0.2500 -3.56973835 -0.11791496j << z ; z >> 0.2500 -45.00537029 -0.57195339j Dipole Dipole Frequency Real Imaginary ----------------------------------------------------------- << x ; x >> 0.2525 -63.34631309 -1.40675744j << x ; y >> 0.2525 -0.21800854 -0.17519695j << x ; z >> 0.2525 -0.67539794 -0.08844015j << y ; x >> 0.2525 -0.21800854 -0.17519695j << y ; y >> 0.2525 -63.76538402 -1.21128316j << y ; z >> 0.2525 -3.64077068 -0.14719595j << z ; x >> 0.2525 -0.67539787 -0.08844011j << z ; y >> 0.2525 -3.64077058 -0.14719591j << z ; z >> 0.2525 -45.31848770 -0.58430149j Dipole Dipole Frequency Real Imaginary ----------------------------------------------------------- << x ; x >> 0.2550 -64.12839429 -1.55620542j << x ; y >> 0.2550 -0.30943262 -0.24224427j << x ; z >> 0.2550 -0.72531780 -0.11531024j << y ; x >> 0.2550 -0.30943262 -0.24224427j << y ; y >> 0.2550 -64.43554368 -1.31960754j << y ; z >> 0.2550 -3.72612999 -0.18071651j << z ; x >> 0.2550 -0.72531772 -0.11531020j << z ; y >> 0.2550 -3.72612987 -0.18071645j << z ; z >> 0.2550 -45.63998421 -0.60257115j Dipole Dipole Frequency Real Imaginary ----------------------------------------------------------- << x ; x >> 0.2575 -64.98380657 -1.76213380j << x ; y >> 0.2575 -0.42894220 -0.35233040j << x ; z >> 0.2575 -0.78764203 -0.15349525j << y ; x >> 0.2575 -0.42894220 -0.35233040j << y ; y >> 0.2575 -65.15890235 -1.47177147j << y ; z >> 0.2575 -3.82733221 -0.22346648j << z ; x >> 0.2575 -0.78764193 -0.15349518j << z ; y >> 0.2575 -3.82733205 -0.22346640j << z ; z >> 0.2575 -45.97233423 -0.62730243j Dipole Dipole Frequency Real Imaginary ----------------------------------------------------------- << x ; x >> 0.2600 -65.92414090 -2.06895500j << x ; y >> 0.2600 -0.58283676 -0.54330816j << x ; z >> 0.2600 -0.86435022 -0.21292706j << y ; x >> 0.2600 -0.58283676 -0.54330816j << y ; y >> 0.2600 -65.94419733 -1.70156650j << y ; z >> 0.2600 -3.94590912 -0.28453050j << z ; x >> 0.2600 -0.86435009 -0.21292694j << z ; y >> 0.2600 -3.94590894 -0.28453038j << z ; z >> 0.2600 -46.31786996 -0.66049664j Dipole Dipole Frequency Real Imaginary ----------------------------------------------------------- << x ; x >> 0.2625 -66.93904228 -2.57022996j << x ; y >> 0.2625 -0.75733590 -0.89609591j << x ; z >> 0.2625 -0.95257641 -0.31437710j << y ; x >> 0.2625 -0.75733590 -0.89609591j << y ; y >> 0.2625 -66.78276751 -2.08098089j << y ; z >> 0.2625 -4.07922998 -0.38242683j << z ; x >> 0.2625 -0.95257626 -0.31437689j << z ; y >> 0.2625 -4.07922977 -0.38242663j << z ; z >> 0.2625 -46.67786448 -0.70683925j Dipole Dipole Frequency Real Imaginary ----------------------------------------------------------- << x ; x >> 0.2650 -67.89275806 -3.44150599j << x ; y >> 0.2650 -0.82719822 -1.56352676j << x ; z >> 0.2650 -1.02166795 -0.49675351j << y ; x >> 0.2650 -0.82719822 -1.56352676j << y ; y >> 0.2650 -67.56807737 -2.74562809j << y ; z >> 0.2650 -4.20023422 -0.55157519j << z ; x >> 0.2650 -1.02166784 -0.49675313j << z ; y >> 0.2650 -4.20023404 -0.55157484j << z ; z >> 0.2650 -47.04755627 -0.77528070j Dipole Dipole Frequency Real Imaginary ----------------------------------------------------------- << x ; x >> 0.2675 -68.21504377 -4.70792729j << x ; y >> 0.2675 -0.28295686 -2.56529491j << x ; z >> 0.2675 -0.94468083 -0.76562046j << y ; x >> 0.2675 -0.28295686 -2.56529491j << y ; y >> 0.2675 -67.85531046 -3.71394906j << y ; z >> 0.2675 -4.19699345 -0.79691321j << z ; x >> 0.2675 -0.94468098 -0.76561994j << z ; y >> 0.2675 -4.19699350 -0.79691274j << z ; z >> 0.2675 -47.40107807 -0.86763659j Dipole Dipole Frequency Real Imaginary ----------------------------------------------------------- << x ; x >> 0.2700 -67.51083508 -5.15788692j << x ; y >> 0.2700 1.23178321 -2.82985400j << x ; z >> 0.2700 -0.63347395 -0.85248563j << y ; x >> 0.2700 1.23178321 -2.82985400j << y ; y >> 0.2700 -67.33526170 -4.04241834j << y ; z >> 0.2700 -3.99179959 -0.88163594j << z ; x >> 0.2700 -0.63347435 -0.85248538j << z ; y >> 0.2700 -3.99179986 -0.88163569j << z ; z >> 0.2700 -47.72151695 -0.92529452j Dipole Dipole Frequency Real Imaginary ----------------------------------------------------------- << x ; x >> 0.2725 -67.55444709 -4.27013421j << x ; y >> 0.2725 2.16232272 -1.89338652j << x ; z >> 0.2725 -0.48061192 -0.64185827j << y ; x >> 0.2725 2.16232289 -1.89338750j << y ; y >> 0.2725 -67.38464430 -3.32367568j << y ; z >> 0.2725 -3.93077944 -0.70373187j << z ; x >> 0.2725 -0.48061220 -0.64185821j << z ; y >> 0.2725 -3.93077944 -0.70373187j << z ; z >> 0.2725 -48.09899116 -0.92394148j Dipole Dipole Frequency Real Imaginary ----------------------------------------------------------- << x ; x >> 0.2750 -68.68540703 -3.55806736j << x ; y >> 0.2750 2.22144068 -1.08472862j << x ; z >> 0.2750 -0.56071036 -0.46916921j << y ; x >> 0.2750 2.22144130 -1.08472913j << y ; y >> 0.2750 -68.26350269 -2.73139759j << y ; z >> 0.2750 -4.07961360 -0.55862021j << z ; x >> 0.2750 -0.56071053 -0.46916915j << z ; y >> 0.2750 -4.07961360 -0.55862021j << z ; z >> 0.2750 -48.55387635 -0.93974095j Dipole Dipole Frequency Real Imaginary ----------------------------------------------------------- << x ; x >> 0.2775 -70.18450402 -3.31034048j << x ; y >> 0.2775 2.05856251 -0.65067474j << x ; z >> 0.2775 -0.71378909 -0.39856739j << y ; x >> 0.2775 2.05856321 -0.65067490j << y ; y >> 0.2775 -69.40713688 -2.48553580j << y ; z >> 0.2775 -4.29695368 -0.50222992j << z ; x >> 0.2775 -0.71378920 -0.39856730j << z ; y >> 0.2775 -4.29695368 -0.50222992j << z ; z >> 0.2775 -49.05555795 -0.98956149j Dipole Dipole Frequency Real Imaginary ----------------------------------------------------------- << x ; x >> 0.2800 -71.82648161 -3.35852999j << x ; y >> 0.2800 1.89171661 -0.43181391j << x ; z >> 0.2800 -0.88938194 -0.39313848j << y ; x >> 0.2800 1.89171737 -0.43181384j << y ; y >> 0.2800 -70.63264456 -2.44826922j << y ; z >> 0.2800 -4.53772268 -0.50089974j << z ; x >> 0.2800 -0.88938200 -0.39313835j << z ; y >> 0.2800 -4.53772268 -0.50089974j << z ; z >> 0.2800 -49.59908597 -1.06914056j Dipole Dipole Frequency Real Imaginary ----------------------------------------------------------- << x ; x >> 0.2825 -73.60511561 -3.60905459j << x ; y >> 0.2825 1.75148608 -0.32976888j << x ; z >> 0.2825 -1.08569127 -0.43298006j << y ; x >> 0.2825 1.75148693 -0.32976859j << y ; y >> 0.2825 -71.92411863 -2.53594996j << y ; z >> 0.2825 -4.79927128 -0.53513724j << z ; x >> 0.2825 -1.08569127 -0.43297986j << z ; y >> 0.2825 -4.79927128 -0.53513724j << z ; z >> 0.2825 -50.19227767 -1.18001674j Dipole Dipole Frequency Real Imaginary ----------------------------------------------------------- << x ; x >> 0.2850 -75.56881740 -4.04463668j << x ; y >> 0.2850 1.62818303 -0.30536155j << x ; z >> 0.2850 -1.31328299 -0.51592991j << y ; x >> 0.2850 1.62818303 -0.30536155j << y ; y >> 0.2850 -73.30325530 -2.71723965j << y ; z >> 0.2850 -5.08907003 -0.59958318j << z ; x >> 0.2850 -1.31328299 -0.51592991j << z ; y >> 0.2850 -5.08907003 -0.59958318j << z ; z >> 0.2850 -50.84853253 -1.33107051j Dipole Dipole Frequency Real Imaginary ----------------------------------------------------------- << x ; x >> 0.2875 -77.78797214 -4.70195170j << x ; y >> 0.2875 1.50379793 -0.35316610j << x ; z >> 0.2875 -1.58803057 -0.65344693j << y ; x >> 0.2875 1.50379793 -0.35316610j << y ; y >> 0.2875 -74.80170014 -2.98992195j << y ; z >> 0.2875 -5.41806027 -0.69803013j << z ; x >> 0.2875 -1.58803057 -0.65344693j << z ; y >> 0.2875 -5.41806027 -0.69803013j << z ; z >> 0.2875 -51.58651123 -1.54021144j Dipole Dipole Frequency Real Imaginary ----------------------------------------------------------- << x ; x >> 0.2900 -80.35446901 -5.67737733j << x ; y >> 0.2900 1.35659819 -0.49537848j << x ; z >> 0.2900 -1.93117742 -0.87368353j << y ; x >> 0.2900 1.35659819 -0.49537848j << y ; y >> 0.2900 -76.45787592 -3.37346854j << y ; z >> 0.2900 -5.80021157 -0.84330547j << z ; x >> 0.2900 -1.93117742 -0.87368353j << z ; y >> 0.2900 -5.80021157 -0.84330547j << z ; z >> 0.2900 -52.43180062 -1.84023629j Dipole Dipole Frequency Real Imaginary ----------------------------------------------------------- << x ; x >> 0.2925 -83.38533126 -7.16663208j << x ; y >> 0.2925 1.16185797 -0.79348818j << x ; z >> 0.2925 -2.36984705 -1.23435934j << y ; x >> 0.2925 1.16185797 -0.79348818j << y ; y >> 0.2925 -78.31853896 -3.91400685j << y ; z >> 0.2925 -6.25297111 -1.06236823j << z ; x >> 0.2925 -2.36984705 -1.23435934j << z ; y >> 0.2925 -6.25297111 -1.06236823j << z ; z >> 0.2925 -53.41851216 -2.29263119j Dipole Dipole Frequency Real Imaginary ----------------------------------------------------------- << x ; x >> 0.2950 -87.00596483 -9.56699653j << x ; y >> 0.2950 0.90204075 -1.38700603j << x ; z >> 0.2950 -2.93030183 -1.85511717j << y ; x >> 0.2950 0.90204075 -1.38700603j << y ; y >> 0.2950 -80.43751394 -4.70459614j << y ; z >> 0.2950 -6.79483235 -1.41030635j << z ; x >> 0.2950 -2.93030183 -1.85511717j << z ; y >> 0.2950 -6.79483235 -1.41030635j << z ; z >> 0.2950 -54.58547187 -3.01929898j Dipole Dipole Frequency Real Imaginary ----------------------------------------------------------- << x ; x >> 0.2975 -91.21425917 -13.71605149j << x ; y >> 0.2975 0.63064396 -2.58859399j << x ; z >> 0.2975 -3.59106405 -2.99316372j << y ; x >> 0.2975 0.63064396 -2.58859399j << y ; y >> 0.2975 -82.85208334 -5.93473761j << y ; z >> 0.2975 -7.42586586 -2.00331880j << z ; x >> 0.2975 -3.59106405 -2.99316372j << z ; y >> 0.2975 -7.42586586 -2.00331880j << z ; z >> 0.2975 -55.94119936 -4.27606806j Dipole Dipole Frequency Real Imaginary ----------------------------------------------------------- << x ; x >> 0.3000 -95.16187595 -21.30830743j << x ; y >> 0.3000 0.79364751 -5.04839035j << x ; z >> 0.3000 -4.04169534 -5.17302005j << y ; x >> 0.3000 0.79364751 -5.04839035j << y ; y >> 0.3000 -85.44715438 -7.97856125j << y ; z >> 0.3000 -8.02511901 -3.07520424j << z ; x >> 0.3000 -4.04169534 -5.17302005j << z ; y >> 0.3000 -8.02511901 -3.07520424j << z ; z >> 0.3000 -57.27379155 -6.59658852j Dipole Dipole Frequency Real Imaginary ----------------------------------------------------------- << x ; x >> 0.3025 -94.41482111 -34.01853694j << x ; y >> 0.3025 3.43828939 -9.32789767j << x ; z >> 0.3025 -2.77485157 -8.86942628j << y ; x >> 0.3025 3.43828939 -9.32789767j << y ; y >> 0.3025 -87.42751017 -11.24093517j << y ; z >> 0.3025 -7.96395913 -4.84096403j << z ; x >> 0.3025 -2.77485157 -8.86942628j << z ; y >> 0.3025 -7.96395913 -4.84096403j << z ; z >> 0.3025 -57.35357419 -10.71171995j Dipole Dipole Frequency Real Imaginary ----------------------------------------------------------- << x ; x >> 0.3050 -81.35941313 -43.70281734j << x ; y >> 0.3050 12.01789545 -11.49533228j << x ; z >> 0.3050 2.70559296 -11.21467937j << y ; x >> 0.3050 12.01789545 -11.49533228j << y ; y >> 0.3050 -87.39212758 -14.29257998j << y ; z >> 0.3050 -6.21868154 -6.09276065j << z ; x >> 0.3050 2.70559296 -11.21467937j << z ; y >> 0.3050 -6.21868154 -6.09276065j << z ; z >> 0.3050 -53.12843019 -14.92631462j Dipole Dipole Frequency Real Imaginary ----------------------------------------------------------- << x ; x >> 0.3075 -69.49445003 -37.69611694j << x ; y >> 0.3075 20.56520864 -5.24582453j << x ; z >> 0.3075 7.80417679 -7.92844536j << y ; x >> 0.3075 20.56520864 -5.24582453j << y ; y >> 0.3075 -88.00622821 -14.96566851j << y ; z >> 0.3075 -4.81006211 -5.12786526j << z ; x >> 0.3075 7.80417763 -7.92844691j << z ; y >> 0.3075 -4.81006380 -5.12786618j << z ; z >> 0.3075 -46.90410559 -13.26097817j Dipole Dipole Frequency Real Imaginary ----------------------------------------------------------- << x ; x >> 0.3100 -69.82631930 -31.56875406j << x ; y >> 0.3100 23.38876163 3.98597719j << x ; z >> 0.3100 8.83821583 -3.78084959j << y ; x >> 0.3100 23.38876163 3.98597719j << y ; y >> 0.3100 -91.22193578 -16.83234326j << y ; z >> 0.3100 -5.19157123 -4.14555129j << z ; x >> 0.3100 8.83821763 -3.78084934j << z ; y >> 0.3100 -5.19157296 -4.14555332j << z ; z >> 0.3100 -45.37258306 -8.68789086j Dipole Dipole Frequency Real Imaginary ----------------------------------------------------------- << x ; x >> 0.3125 -70.97932453 -33.30305583j << x ; y >> 0.3125 21.48687234 13.59787473j << x ; z >> 0.3125 8.26228019 -0.92659420j << y ; x >> 0.3125 21.48687234 13.59787473j << y ; y >> 0.3125 -93.64861582 -21.91328327j << y ; z >> 0.3125 -6.05633221 -4.12035783j << z ; x >> 0.3125 8.26228097 -0.92659170j << z ; y >> 0.3125 -6.05633337 -4.12036161j << z ; z >> 0.3125 -46.55151166 -5.81010157j Dipole Dipole Frequency Real Imaginary ----------------------------------------------------------- << x ; x >> 0.3150 -64.81504070 -34.41617852j << x ; y >> 0.3150 13.64680624 19.26701711j << x ; z >> 0.3150 7.09331086 0.77069491j << y ; x >> 0.3150 13.64680624 19.26701711j << y ; y >> 0.3150 -92.29966408 -26.27003000j << y ; z >> 0.3150 -6.70236668 -4.51332857j << z ; x >> 0.3150 7.09330800 0.77069819j << z ; y >> 0.3150 -6.70236566 -4.51333371j << z ; z >> 0.3150 -48.18322602 -4.41721964j Dipole Dipole Frequency Real Imaginary ----------------------------------------------------------- << x ; x >> 0.3175 -61.27863001 -27.25814239j << x ; y >> 0.3175 8.47188670 17.25698155j << x ; z >> 0.3175 6.36314146 1.45043231j << y ; x >> 0.3175 8.47188670 17.25698155j << y ; y >> 0.3175 -93.46621434 -26.76142876j << y ; z >> 0.3175 -7.66707865 -4.96907354j << z ; x >> 0.3175 6.36313505 1.45043254j << z ; y >> 0.3175 -7.66707573 -4.96907828j << z ; z >> 0.3175 -49.79922902 -3.82911975j Dipole Dipole Frequency Real Imaginary ----------------------------------------------------------- << x ; x >> 0.3200 -65.20004045 -21.63949044j << x ; y >> 0.3200 9.61919725 16.50380673j << x ; z >> 0.3200 6.41178662 2.28741359j << y ; x >> 0.3200 9.61919709 16.50380467j << y ; y >> 0.3200 -99.84677170 -30.97215584j << y ; z >> 0.3200 -9.17827880 -6.36731569j << z ; x >> 0.3200 6.41178662 2.28741359j << z ; y >> 0.3200 -9.17827563 -6.36732082j << z ; z >> 0.3200 -51.36697588 -3.84510042j Dipole Dipole Frequency Real Imaginary ----------------------------------------------------------- << x ; x >> 0.3225 -71.01222238 -21.22538068j << x ; y >> 0.3225 12.02382170 21.28297919j << x ; z >> 0.3225 6.58619941 4.03151409j << y ; x >> 0.3225 12.02382002 21.28297707j << y ; y >> 0.3225 -106.20749061 -44.27282115j << y ; z >> 0.3225 -10.42684564 -9.67083357j << z ; x >> 0.3225 6.58619941 4.03151409j << z ; y >> 0.3225 -10.42684261 -9.67084254j << z ; z >> 0.3225 -52.76717979 -4.53628336j Dipole Dipole Frequency Real Imaginary ----------------------------------------------------------- << x ; x >> 0.3250 -74.47653573 -25.33104404j << x ; y >> 0.3250 9.18374960 32.01651595j << x ; z >> 0.3250 5.53753857 6.95753151j << y ; x >> 0.3250 9.18374386 32.01650643j << y ; y >> 0.3250 -100.95897712 -68.56106435j << y ; z >> 0.3250 -8.81720069 -15.36231908j << z ; x >> 0.3250 5.53753857 6.95753151j << z ; y >> 0.3250 -8.81719435 -15.36234205j << z ; z >> 0.3250 -53.41565316 -6.00408505j Dipole Dipole Frequency Real Imaginary ----------------------------------------------------------- << x ; x >> 0.3275 -72.26954554 -28.78449922j << x ; y >> 0.3275 -5.80149678 38.65508159j << x ; z >> 0.3275 1.62092801 8.75449373j << y ; x >> 0.3275 -5.80149678 38.65508159j << y ; y >> 0.3275 -69.73415025 -82.99418808j << y ; z >> 0.3275 -1.01409429 -18.36055935j << z ; x >> 0.3275 1.62092850 8.75449278j << z ; y >> 0.3275 -1.01409266 -18.36056083j << z ; z >> 0.3275 -52.45144095 -7.08542445j Dipole Dipole Frequency Real Imaginary ----------------------------------------------------------- << x ; x >> 0.3300 -71.43021483 -26.82627325j << x ; y >> 0.3300 -17.91849976 30.84768065j << x ; z >> 0.3300 -1.56753829 6.93241155j << y ; x >> 0.3300 -17.91849976 30.84768065j << y ; y >> 0.3300 -44.56467098 -65.15972775j << y ; z >> 0.3300 4.88184182 -13.26253385j << z ; x >> 0.3300 -1.56753630 6.93241063j << z ; y >> 0.3300 4.88184708 -13.26253280j << z ; z >> 0.3300 -51.52256299 -6.43457490j Dipole Dipole Frequency Real Imaginary ----------------------------------------------------------- << x ; x >> 0.3325 -74.97267224 -27.29912571j << x ; y >> 0.3325 -19.70434030 24.34257102j << x ; z >> 0.3325 -2.08922253 5.15778868j << y ; x >> 0.3325 -19.70434030 24.34257102j << y ; y >> 0.3325 -42.65131185 -47.09337974j << y ; z >> 0.3325 4.45266576 -8.45421194j << z ; x >> 0.3325 -2.08921925 5.15779026j << z ; y >> 0.3325 4.45266736 -8.45420390j << z ; z >> 0.3325 -51.61549464 -5.37419965j Dipole Dipole Frequency Real Imaginary ----------------------------------------------------------- << x ; x >> 0.3350 -75.95977434 -31.88941295j << x ; y >> 0.3350 -22.37760994 23.45631115j << x ; z >> 0.3350 -2.10407678 4.80831919j << y ; x >> 0.3350 -22.37760994 23.45631115j << y ; y >> 0.3350 -45.01320874 -39.21567709j << y ; z >> 0.3350 2.84355645 -6.83374684j << z ; x >> 0.3350 -2.10407533 4.80832373j << z ; y >> 0.3350 2.84355100 -6.83374158j << z ; z >> 0.3350 -52.47206607 -4.56209694j Dipole Dipole Frequency Real Imaginary ----------------------------------------------------------- << x ; x >> 0.3375 -73.40216059 -34.13407689j << x ; y >> 0.3375 -28.52072173 20.41848894j << x ; z >> 0.3375 -2.84496120 5.20220530j << y ; x >> 0.3375 -28.52072173 20.41848894j << y ; y >> 0.3375 -45.56616054 -32.73359481j << y ; z >> 0.3375 2.03005222 -6.48611983j << z ; x >> 0.3375 -2.84496316 5.20221050j << z ; y >> 0.3375 2.03004635 -6.48611883j << z ; z >> 0.3375 -53.50670764 -4.40546532j Dipole Dipole Frequency Real Imaginary ----------------------------------------------------------- << x ; x >> 0.3400 -72.09687712 -34.26716549j << x ; y >> 0.3400 -33.19436739 14.73003023j << x ; z >> 0.3400 -4.73734360 5.26853567j << y ; x >> 0.3400 -33.19436739 14.73003023j << y ; y >> 0.3400 -48.58991082 -26.31263016j << y ; z >> 0.3400 1.93337805 -6.22116715j << z ; x >> 0.3400 -4.73734943 5.26853996j << z ; y >> 0.3400 1.93337326 -6.22116838j << z ; z >> 0.3400 -54.12759055 -4.43835575j Dipole Dipole Frequency Real Imaginary ----------------------------------------------------------- << x ; x >> 0.3425 -72.40798312 -34.78842764j << x ; y >> 0.3425 -36.18426233 8.35281415j << x ; z >> 0.3425 -6.73356029 4.13457878j << y ; x >> 0.3425 -36.18426233 8.35281415j << y ; y >> 0.3425 -53.93841792 -21.98774499j << y ; z >> 0.3425 1.62097332 -5.52827263j << z ; x >> 0.3425 -6.73356029 4.13457878j << z ; y >> 0.3425 1.62097332 -5.52827263j << z ; z >> 0.3425 -54.81855904 -4.14590793j Dipole Dipole Frequency Real Imaginary ----------------------------------------------------------- << x ; x >> 0.3450 -71.63977674 -36.09654824j << x ; y >> 0.3450 -38.96555063 1.76159579j << x ; z >> 0.3450 -8.68858755 2.33624518j << y ; x >> 0.3450 -38.96555063 1.76159579j << y ; y >> 0.3450 -60.50679155 -20.85758938j << y ; z >> 0.3450 0.77518319 -5.26068944j << z ; x >> 0.3450 -8.68858755 2.33624518j << z ; y >> 0.3450 0.77518319 -5.26068944j << z ; z >> 0.3450 -55.81064914 -3.96337687j Dipole Dipole Frequency Real Imaginary ----------------------------------------------------------- << x ; x >> 0.3475 -73.11048686 -35.90128413j << x ; y >> 0.3475 -41.36214018 -7.42953643j << x ; z >> 0.3475 -10.12261123 -0.91249868j << y ; x >> 0.3475 -41.36214018 -7.42953643j << y ; y >> 0.3475 -67.25431375 -23.37767116j << y ; z >> 0.3475 -0.29042685 -5.76084154j << z ; x >> 0.3475 -10.12261123 -0.91249868j << z ; y >> 0.3475 -0.29042685 -5.76084154j << z ; z >> 0.3475 -57.00830113 -3.99845114j Dipole Dipole Frequency Real Imaginary ----------------------------------------------------------- << x ; x >> 0.3500 -76.60671956 -42.04524209j << x ; y >> 0.3500 -40.60389966 -20.52819963j << x ; z >> 0.3500 -9.95324548 -5.28279475j << y ; x >> 0.3500 -40.60389966 -20.52819963j << y ; y >> 0.3500 -72.07877170 -31.27178944j << y ; z >> 0.3500 -0.91033045 -7.71001723j << z ; x >> 0.3500 -9.95324548 -5.28279475j << z ; y >> 0.3500 -0.91033045 -7.71001723j << z ; z >> 0.3500 -58.23523119 -4.56707560j Linear Absorption Cross-Section =============================== Reference: J. Kauczor and P. Norman, J. Chem. Theory Comput. 2014, 10, 2449-2455. Frequency[a.u.] Frequency[eV] sigma(w)[a.u.] ------------------------------------------------------- 0.2000 5.44228 0.00945485 0.2025 5.51031 0.01056318 0.2050 5.57833 0.01227300 0.2075 5.64636 0.01517904 0.2100 5.71439 0.02001894 0.2125 5.78242 0.02440024 0.2150 5.85045 0.02245174 0.2175 5.91848 0.01883049 0.2200 5.98650 0.01732287 0.2225 6.05453 0.01774955 0.2250 6.12256 0.02008702 0.2275 6.19059 0.02427754 0.2300 6.25862 0.02623889 0.2325 6.32665 0.02318846 0.2350 6.39468 0.02042096 0.2375 6.46270 0.01927574 0.2400 6.53073 0.01912447 0.2425 6.59876 0.01953964 0.2450 6.66679 0.02033387 0.2475 6.73482 0.02144424 0.2500 6.80285 0.02288055 0.2525 6.87088 0.02471628 0.2550 6.93890 0.02711263 0.2575 7.00693 0.03039165 0.2600 7.07496 0.03521525 0.2625 7.14299 0.04299223 0.2650 7.21102 0.05639748 0.2675 7.27905 0.07595750 0.2700 7.34707 0.08356770 0.2725 7.41510 0.07094886 0.2750 7.48313 0.06076832 0.2775 7.55116 0.05755656 0.2800 7.61919 0.05884967 0.2825 7.68722 0.06325302 0.2850 7.75525 0.07050266 0.2875 7.82327 0.08113189 0.2900 7.89130 0.09654348 0.2925 7.95933 0.11956868 0.2950 8.02736 0.15591695 0.2975 8.09539 0.21758380 0.3000 8.16342 0.32905574 0.3025 8.23144 0.51753994 0.3050 8.29947 0.67984614 0.3075 8.36750 0.61963289 0.3100 8.43553 0.54096352 0.3125 8.50356 0.58293751 0.3150 8.57159 0.62685681 0.3175 8.63962 0.56142430 0.3200 8.70764 0.55222971 0.3225 8.77567 0.69039176 0.3250 8.84370 0.99239882 0.3275 8.91173 1.18991515 0.3300 8.97976 0.99278174 0.3325 9.04779 0.81071320 0.3350 9.11581 0.77482983 0.3375 9.18384 0.73528142 0.3400 9.25187 0.67572109 0.3425 9.31990 0.63780694 0.3450 9.38793 0.64241431 0.3475 9.45596 0.67213640 0.3500 9.52399 0.83324138 !========================================================================================================================! ! VeloxChem execution completed at Mon Mar 9 16:58:55 2026. ! !========================================================================================================================! ! Total execution time is 79.69 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. ! !========================================================================================================================!