!========================================================================================================================! ! ! ! VELOXCHEM ! ! AN ELECTRONIC STRUCTURE CODE ! ! ! ! Copyright 2018-2025 VeloxChem developers ! !========================================================================================================================! ! VeloxChem execution started at Mon Jun 15 12:08:08 2026. ! !========================================================================================================================! * Info * Using 32 OpenMP threads per MPI process. * Info * Reading input file tq-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: 0.10-0.25 (0.0025) * Info * damping: 0.0045563 * Info * @end Molecular Geometry (Angstroms) ================================ Atom Coordinate X Coordinate Y Coordinate Z C 0.000000000000 0.000000000000 0.000000000000 C 0.000000000000 0.000000000000 1.372392000000 C 1.315167000000 0.000000000000 1.911076000000 C 2.315788000000 0.001031000000 0.954378000000 S 1.603295000000 0.033860000000 -0.650359000000 H -0.854687000000 0.017432000000 -0.665190000000 H -0.900911000000 0.012327000000 1.976681000000 H 1.519439000000 0.018972000000 2.976026000000 C 3.758271000000 -0.085520000000 1.221926000000 C 4.757912000000 0.378181000000 0.298373000000 C 4.208212000000 -0.631060000000 2.421991000000 C 6.149986000000 0.297452000000 0.639308000000 C 5.579107000000 -0.697727000000 2.756838000000 H 3.486422000000 -1.038667000000 3.122333000000 C 6.546284000000 -0.242044000000 1.887128000000 H 7.606314000000 -0.292342000000 2.115880000000 H 5.865260000000 -1.131054000000 3.711559000000 N 4.377322000000 0.889740000000 -0.902165000000 N 7.111962000000 0.730864000000 -0.227724000000 C 5.324149000000 1.295576000000 -1.721040000000 C 6.701080000000 1.216907000000 -1.379770000000 H 5.014508000000 1.702048000000 -2.682606000000 H 7.461494000000 1.563897000000 -2.077711000000 Molecular charge : 0 Spin multiplicity : 1 Number of atoms : 23 Number of alpha electrons : 55 Number of beta electrons : 55 * Info * Reading basis set from file: /home/linares/miniconda3/envs/vlxsrc/lib/python3.13/site-packages/veloxchem/basis/DEF2-SVP Molecular Basis (Atomic Basis) ================================ Basis: DEF2-SVP Atom Contracted GTOs Primitive GTOs C (3S,2P,1D) (7S,4P,1D) S (4S,3P,1D) (10S,7P,1D) H (2S,1P) (4S,1P) N (3S,2P,1D) (7S,4P,1D) Contracted Basis Functions : 254 Primitive Basis Functions : 428 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: 989.8543338512 a.u. * Info * Using the CAM-B3LYP functional. T. Yanai, D. P. Tew, and N. C. Handy., Chem. Phys. Lett. 393, 51 (2004) * Info * Using the Libxc library (v7.0.0). S. Lehtola, C. Steigemann, M. J.T. Oliveira, and M. A.L. Marques., SoftwareX 7, 1–5 (2018) * Info * Using the following algorithm for XC numerical integration. J. Kussmann, H. Laqua and C. Ochsenfeld, J. Chem. Theory Comput. 2021, 17, 1512-1521 * Info * Molecular grid with 343360 points generated in 0.22 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: -964.621084853918 a.u. Time: 1.32 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 -968.913225580646 0.0000000000 0.39206379 0.01245795 0.00000000 2 -968.926055697855 -0.0128301172 0.24353755 0.00682363 0.40869057 3 -968.933353010956 -0.0072973131 0.05490126 0.00144184 0.15350581 4 -968.933720940081 -0.0003679291 0.01261368 0.00042146 0.02770086 5 -968.933743223939 -0.0000222839 0.00510234 0.00015847 0.00787635 6 -968.933746962977 -0.0000037390 0.00182806 0.00006548 0.00290758 7 -968.933747688110 -0.0000007251 0.00067205 0.00002858 0.00137378 8 -968.933747810485 -0.0000001224 0.00031867 0.00001247 0.00059154 9 -968.933747837081 -0.0000000266 0.00010118 0.00000388 0.00026720 10 -968.933747839038 -0.0000000020 0.00006111 0.00000228 0.00008318 11 -968.933747839574 -0.0000000005 0.00001316 0.00000052 0.00003520 12 -968.933747839608 -0.0000000000 0.00000766 0.00000030 0.00001235 13 -968.933747839617 -0.0000000000 0.00000222 0.00000006 0.00000443 14 -968.933747839620 -0.0000000000 0.00000104 0.00000004 0.00000194 15 -968.933747839619 0.0000000000 0.00000039 0.00000002 0.00000077 * Info * Checkpoint written to file: tq-cpp_scf.h5 * Info * SCF results written to file: tq-cpp.h5 *** SCF converged in 15 iterations. Time: 27.70 sec. Spin-Restricted Kohn-Sham: -------------------------- Total Energy : -968.9337478396 a.u. Electronic Energy : -1958.7880816908 a.u. Nuclear Repulsion Energy : 989.8543338512 a.u. ------------------------------------ Gradient Norm : 0.0000003947 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. 51: -------------------------- Occupation: 2.000 Energy: -0.33116 a.u. ( 1 C 1p-1: -0.23) ( 1 C 2p-1: -0.17) ( 4 C 1p-1: 0.23) ( 4 C 2p-1: 0.15) ( 9 C 1p-1: 0.21) ( 15 C 1p-1: -0.21) Molecular Orbital No. 52: -------------------------- Occupation: 2.000 Energy: -0.32061 a.u. ( 10 C 1p-1: 0.24) ( 10 C 2p-1: 0.16) ( 11 C 1p-1: -0.20) ( 12 C 1p-1: 0.23) ( 12 C 2p-1: 0.16) ( 13 C 1p-1: -0.24) ( 13 C 2p-1: -0.16) ( 20 C 1p-1: -0.23) ( 20 C 2p-1: -0.16) ( 21 C 1p-1: -0.19) Molecular Orbital No. 53: -------------------------- Occupation: 2.000 Energy: -0.31785 a.u. ( 5 S 3p-1: -0.17) ( 9 C 3s : 0.21) ( 10 C 1p+1: -0.17) ( 12 C 1p+1: 0.19) ( 18 N 3s : -0.19) ( 18 N 1p+1: -0.29) ( 18 N 2p+1: 0.21) ( 19 N 3s : -0.15) ( 19 N 1p+1: 0.31) ( 19 N 2p+1: -0.23) ( 20 C 1p+1: -0.18) ( 21 C 1p+1: 0.17) Molecular Orbital No. 54: -------------------------- Occupation: 2.000 Energy: -0.30081 a.u. ( 2 C 1p-1: -0.26) ( 2 C 2p-1: -0.19) ( 3 C 1p-1: -0.27) ( 3 C 2p-1: -0.19) ( 5 S 1p-1: 0.19) ( 5 S 2p-1: 0.34) ( 5 S 3p-1: 0.46) ( 18 N 1p+1: -0.16) Molecular Orbital No. 55: -------------------------- Occupation: 2.000 Energy: -0.26486 a.u. ( 1 C 1p-1: -0.28) ( 1 C 2p-1: -0.23) ( 2 C 1p-1: -0.16) ( 3 C 1p-1: 0.20) ( 4 C 1p-1: 0.28) ( 4 C 2p-1: 0.23) ( 9 C 1p-1: -0.17) ( 11 C 1p-1: -0.17) ( 15 C 1p-1: 0.20) ( 15 C 2p-1: 0.17) Molecular Orbital No. 56: -------------------------- Occupation: 0.000 Energy: -0.04207 a.u. ( 9 C 1p-1: 0.20) ( 9 C 2p-1: 0.23) ( 11 C 1p-1: -0.16) ( 11 C 2p-1: -0.17) ( 15 C 1p-1: 0.20) ( 15 C 2p-1: 0.24) ( 18 N 1p-1: 0.25) ( 18 N 2p-1: -0.26) ( 19 N 1p-1: 0.25) ( 19 N 2p-1: -0.26) ( 20 C 1p-1: 0.19) ( 20 C 2p-1: 0.19) ( 21 C 1p-1: 0.16) ( 21 C 2p-1: 0.16) Molecular Orbital No. 57: -------------------------- Occupation: 0.000 Energy: 0.00871 a.u. ( 4 C 3s : 0.23) ( 10 C 1p-1: 0.29) ( 10 C 2p-1: 0.36) ( 11 C 1p-1: -0.21) ( 11 C 2p-1: -0.27) ( 11 C 2p0 : -0.17) ( 12 C 1p-1: -0.25) ( 12 C 2p-1: -0.32) ( 13 C 1p-1: 0.21) ( 13 C 2p-1: 0.29) ( 20 C 1p-1: -0.23) ( 20 C 2p-1: -0.31) ( 21 C 1p-1: 0.26) ( 21 C 2p-1: 0.34) ( 21 C 2p0 : 0.15) Molecular Orbital No. 58: -------------------------- Occupation: 0.000 Energy: 0.01568 a.u. ( 1 C 1p-1: -0.24) ( 1 C 2p-1: -0.30) ( 3 C 1p-1: 0.19) ( 3 C 2p-1: 0.27) ( 4 C 1p-1: -0.25) ( 4 C 2p-1: -0.32) ( 5 S 2p-1: 0.17) ( 5 S 3p-1: 0.34) ( 11 C 2p-1: 0.16) ( 12 C 1p-1: 0.16) ( 12 C 2p-1: 0.20) ( 15 C 2p-1: -0.17) ( 18 N 1p-1: 0.20) ( 18 N 2p-1: -0.24) ( 19 N 1p-1: 0.20) ( 19 N 2p-1: -0.24) Molecular Orbital No. 59: -------------------------- Occupation: 0.000 Energy: 0.07064 a.u. ( 1 C 1p-1: -0.26) ( 1 C 2p-1: -0.43) ( 2 C 1p-1: 0.27) ( 2 C 2p-1: 0.42) ( 4 C 1p-1: -0.21) ( 4 C 2p-1: -0.27) ( 5 S 3p-1: 0.31) ( 9 C 3s : -0.20) ( 9 C 1p-1: 0.22) ( 9 C 2p-1: 0.34) ( 10 C 2p-1: -0.20) ( 12 C 1p-1: -0.15) ( 12 C 2p-1: -0.20) ( 13 C 2p-1: -0.24) ( 15 C 1p-1: 0.22) ( 15 C 2p-1: 0.35) ( 15 C 2p0 : 0.17) Molecular Orbital No. 60: -------------------------- Occupation: 0.000 Energy: 0.10390 a.u. ( 1 C 3s : 0.50) ( 2 C 2p-1: -0.20) ( 2 C 2p0 : 0.18) ( 3 C 3s : 0.26) ( 3 C 2p+1: 0.22) ( 3 C 2p-1: 0.20) ( 3 C 2p0 : 0.33) ( 4 C 2s : -0.16) ( 4 C 3s : -0.34) ( 4 C 1p0 : 0.17) ( 4 C 2p-1: -0.16) ( 4 C 2p0 : 0.33) ( 5 S 4s : 0.22) ( 5 S 3p+1: 0.42) ( 5 S 3p0 : 0.39) ( 6 H 2s : -0.27) ( 8 H 2s : -0.67) ( 9 C 3s : 0.34) ( 9 C 2p+1: 0.28) ( 10 C 3s : -0.15) ( 10 C 2p0 : -0.28) ( 11 C 3s : 0.36) ( 11 C 2p+1: -0.45) ( 11 C 2p-1: -0.19) ( 11 C 2p0 : 0.32) ( 12 C 3s : 0.19) ( 12 C 2p0 : 0.17) ( 13 C 3s : 0.93) ( 13 C 2p0 : 0.19) ( 14 H 2s : -0.97) ( 15 C 2p+1: 0.30) ( 16 H 2s : -0.49) ( 17 H 2s : -0.86) ( 18 N 3s : -0.27) ( 20 C 3s : 0.17) Ground State Dipole Moment ---------------------------- X : -0.080238 a.u. -0.203945 Debye Y : -0.021297 a.u. -0.054131 Debye Z : 0.148792 a.u. 0.378191 Debye Total : 0.170384 a.u. 0.433073 Debye Complex Response Solver Setup =============================== Number of Frequencies : 61 Max. Number of Iterations : 150 Convergence Threshold : 1.0e-04 ERI Screening Threshold : 1.0e-12 Exchange-Correlation Functional : CAM-B3LYP Molecular Grid Level : 4 * Info * Using the CAM-B3LYP functional. T. Yanai, D. P. Tew, and N. C. Handy., Chem. Phys. Lett. 393, 51 (2004) * Info * Using the Libxc library (v7.0.0). S. Lehtola, C. Steigemann, M. J.T. Oliveira, and M. A.L. Marques., SoftwareX 7, 1–5 (2018) * Info * Using the following algorithm for XC numerical integration. J. Kussmann, H. Laqua and C. Ochsenfeld, J. Chem. Theory Comput. 2021, 17, 1512-1521 * Info * Molecular grid with 343360 points generated in 0.21 sec. * Info * Processing 17 Fock builds... * Info * 16 gerade trial vectors in reduced space * Info * 17 ungerade trial vectors in reduced space * Info * 91.27 MB of memory used for subspace procedure on the master node * Info * 111.77 GB of memory available for the solver on the master node *** Iteration: 1 * Residuals (Max,Min): 6.33e-01 and 2.11e-01 Operator: electric dipole (xyz) <>_0.1000 : -221.38156409 -4.78333654j Residual Norm: 0.49874283 <>_0.1025 : -224.08850706 -5.23465669j Residual Norm: 0.48884990 <>_0.1050 : -227.05263691 -5.75561843j Residual Norm: 0.47861379 <>_0.1075 : -230.31370663 -6.36268947j Residual Norm: 0.46802183 <>_0.1100 : -233.92075205 -7.07759704j Residual Norm: 0.45706079 <>_0.1125 : -237.93497053 -7.92949159j Residual Norm: 0.44571707 <>_0.1150 : -242.43372140 -8.95822235j Residual Norm: 0.43397708 <>_0.1175 : -247.51617298 -10.21942469j Residual Norm: 0.42182775 <>_0.1200 : -253.31140224 -11.79265201j Residual Norm: 0.40925735 <>_0.1225 : -259.99018992 -13.79480329j Residual Norm: 0.39625660 <>_0.1250 : -267.78241216 -16.40312695j Residual Norm: 0.38282033 <>_0.1275 : -277.00280866 -19.89631984j Residual Norm: 0.36894982 <>_0.1300 : -288.08860234 -24.73155144j Residual Norm: 0.35465600 <>_0.1325 : -301.65061759 -31.69683711j Residual Norm: 0.33996395 <>_0.1350 : -318.52419135 -42.23093961j Residual Norm: 0.32491893 <>_0.1375 : -339.72638069 -59.13613141j Residual Norm: 0.30959445 <>_0.1400 : -365.83781251 -88.22662732j Residual Norm: 0.29410332 <>_0.1425 : -393.45536814 -141.82505634j Residual Norm: 0.27861638 <>_0.1450 : -398.94405010 -240.48858376j Residual Norm: 0.26341581 <>_0.1475 : -305.98034092 -365.79020048j Residual Norm: 0.24911749 <>_0.1500 : -120.56660076 -364.00922047j Residual Norm: 0.23713004 <>_0.1525 : -29.12420012 -245.69235323j Residual Norm: 0.22800525 <>_0.1550 : -30.87815812 -147.88879472j Residual Norm: 0.22053919 <>_0.1575 : -58.54493555 -93.28110472j Residual Norm: 0.21550631 <>_0.1600 : -86.35457483 -64.05655021j Residual Norm: 0.21390229 <>_0.1625 : -109.94357636 -47.68006017j Residual Norm: 0.21600345 <>_0.1650 : -129.74562973 -38.13164968j Residual Norm: 0.22147061 <>_0.1675 : -146.79967213 -32.60715611j Residual Norm: 0.22947054 <>_0.1700 : -161.88189121 -29.82370725j Residual Norm: 0.23896366 <>_0.1725 : -175.15721732 -28.99114884j Residual Norm: 0.24975007 <>_0.1750 : -187.04150226 -28.53126638j Residual Norm: 0.26310666 <>_0.1775 : -199.71925635 -28.14567166j Residual Norm: 0.27666713 <>_0.1800 : -213.75536905 -29.20437251j Residual Norm: 0.28750802 <>_0.1825 : -229.07300546 -32.11369162j Residual Norm: 0.29559430 <>_0.1850 : -246.09947983 -37.20677206j Residual Norm: 0.30128903 <>_0.1875 : -265.70251507 -45.21546999j Residual Norm: 0.30539610 <>_0.1900 : -289.22002981 -57.98104895j Residual Norm: 0.30847140 <>_0.1925 : -317.98607374 -79.29852294j Residual Norm: 0.31037901 <>_0.1950 : -352.64836807 -116.87193125j Residual Norm: 0.31133653 <>_0.1975 : -388.38340391 -187.08764814j Residual Norm: 0.31171386 <>_0.2000 : -392.59054452 -317.08001356j Residual Norm: 0.31186381 <>_0.2025 : -260.73760757 -478.26579160j Residual Norm: 0.31209369 <>_0.2050 : -12.80588354 -453.33966611j Residual Norm: 0.31265631 <>_0.2075 : 83.12113774 -286.16279896j Residual Norm: 0.31374151 <>_0.2100 : 67.35328930 -169.48918537j Residual Norm: 0.31546897 <>_0.2125 : 30.92091434 -107.45068059j Residual Norm: 0.31789239 <>_0.2150 : -2.37802373 -73.98893659j Residual Norm: 0.32106096 <>_0.2175 : -29.52922744 -54.96086721j Residual Norm: 0.32547455 <>_0.2200 : -51.15791467 -43.66481798j Residual Norm: 0.33447725 <>_0.2225 : -68.33792771 -36.14900079j Residual Norm: 0.35137080 <>_0.2250 : -83.25530113 -30.35812318j Residual Norm: 0.36523102 <>_0.2275 : -97.03105731 -26.45682479j Residual Norm: 0.37237731 <>_0.2300 : -109.77232393 -24.27128657j Residual Norm: 0.37632210 <>_0.2325 : -121.79511419 -23.58914896j Residual Norm: 0.37751752 <>_0.2350 : -133.46715542 -24.61055731j Residual Norm: 0.37453211 <>_0.2375 : -144.90102497 -28.20843546j Residual Norm: 0.36538795 <>_0.2400 : -154.87496518 -36.32773350j Residual Norm: 0.34947098 <>_0.2425 : -157.23164232 -49.99003609j Residual Norm: 0.33196488 <>_0.2450 : -144.97652795 -56.26546321j Residual Norm: 0.32649052 <>_0.2475 : -138.08295917 -44.31863584j Residual Norm: 0.34233320 <>_0.2500 : -144.84773542 -32.73514655j Residual Norm: 0.37123056 <>_0.1000 : -77.17911085 -0.32914479j Residual Norm: 0.56372136 <>_0.1025 : -77.36339526 -0.34531729j Residual Norm: 0.55998246 <>_0.1050 : -77.55676533 -0.36272393j Residual Norm: 0.55595835 <>_0.1075 : -77.75992387 -0.38157953j Residual Norm: 0.55160534 <>_0.1100 : -77.97369527 -0.40215719j Residual Norm: 0.54686870 <>_0.1125 : -78.19905779 -0.42481029j Residual Norm: 0.54167919 <>_0.1150 : -78.43718728 -0.45000516j Residual Norm: 0.53594811 <>_0.1175 : -78.68951769 -0.47837094j Residual Norm: 0.52956045 <>_0.1200 : -78.95782628 -0.51077776j Residual Norm: 0.52236509 <>_0.1225 : -79.24435531 -0.54846328j Residual Norm: 0.51416083 <>_0.1250 : -79.55198908 -0.59324523j Residual Norm: 0.50467626 <>_0.1275 : -79.88451357 -0.64789304j Residual Norm: 0.49354083 <>_0.1300 : -80.24699607 -0.71680877j Residual Norm: 0.48024431 <>_0.1325 : -80.64631754 -0.80734228j Residual Norm: 0.46408320 <>_0.1350 : -81.09179961 -0.93248460j Residual Norm: 0.44410217 <>_0.1375 : -81.59535573 -1.11673010j Residual Norm: 0.41907406 <>_0.1400 : -82.16806921 -1.40944950j Residual Norm: 0.38767883 <>_0.1425 : -82.79789242 -1.91428180j Residual Norm: 0.34938603 <>_0.1450 : -83.34217209 -2.82324284j Residual Norm: 0.30721139 <>_0.1475 : -83.24236348 -4.19233855j Residual Norm: 0.27183546 <>_0.1500 : -81.95910103 -5.07928456j Residual Norm: 0.25496947 <>_0.1525 : -80.60565679 -4.36346125j Residual Norm: 0.26480312 <>_0.1550 : -80.58557029 -3.06591644j Residual Norm: 0.30143174 <>_0.1575 : -81.29529121 -2.28593511j Residual Norm: 0.34255695 <>_0.1600 : -82.15182200 -1.94409284j Residual Norm: 0.37293546 <>_0.1625 : -83.02704999 -1.86303450j Residual Norm: 0.38875490 <>_0.1650 : -83.91797003 -1.98284707j Residual Norm: 0.39001888 <>_0.1675 : -84.81860832 -2.34618579j Residual Norm: 0.37676866 <>_0.1700 : -85.58888037 -3.09320445j Residual Norm: 0.35001203 <>_0.1725 : -85.66547057 -4.16463306j Residual Norm: 0.31920727 <>_0.1750 : -84.87363407 -4.33478611j Residual Norm: 0.30843844 <>_0.1775 : -84.89025754 -3.43291660j Residual Norm: 0.32828601 <>_0.1800 : -85.77526012 -2.78121077j Residual Norm: 0.35756687 <>_0.1825 : -86.91012976 -2.53189386j Residual Norm: 0.37949466 <>_0.1850 : -88.11177352 -2.52453617j Residual Norm: 0.39221196 <>_0.1875 : -89.37749405 -2.65174769j Residual Norm: 0.39943568 <>_0.1900 : -90.77017281 -2.89638145j Residual Norm: 0.40168411 <>_0.1925 : -92.33036247 -3.29980213j Residual Norm: 0.39886768 <>_0.1950 : -94.09667978 -3.92929529j Residual Norm: 0.39200435 <>_0.1975 : -96.09119291 -4.92655859j Residual Norm: 0.38166246 <>_0.2000 : -98.17652729 -6.53538900j Residual Norm: 0.36865856 <>_0.2025 : -99.77671767 -8.69424279j Residual Norm: 0.35686997 <>_0.2050 : -101.15687354 -10.22570192j Residual Norm: 0.35235036 <>_0.2075 : -104.21574156 -11.86385499j Residual Norm: 0.34933068 <>_0.2100 : -108.78036840 -15.79409089j Residual Norm: 0.34025941 <>_0.2125 : -113.68969855 -24.03346971j Residual Norm: 0.32608921 <>_0.2150 : -114.88072443 -39.71390559j Residual Norm: 0.30897456 <>_0.2175 : -99.75743740 -59.41521369j Residual Norm: 0.29044242 <>_0.2200 : -70.43053585 -57.14422464j Residual Norm: 0.27197835 <>_0.2225 : -58.65438831 -37.50070642j Residual Norm: 0.25405110 <>_0.2250 : -60.60527973 -23.06936775j Residual Norm: 0.23625543 <>_0.2275 : -65.72943512 -15.23690452j Residual Norm: 0.22148713 <>_0.2300 : -70.75206045 -11.10532085j Residual Norm: 0.21251594 <>_0.2325 : -75.18295307 -8.87486876j Residual Norm: 0.21053377 <>_0.2350 : -79.13855180 -7.69609858j Residual Norm: 0.21525535 <>_0.2375 : -82.80656131 -7.18774621j Residual Norm: 0.22512117 <>_0.2400 : -86.33036569 -7.20442029j Residual Norm: 0.23796952 <>_0.2425 : -89.72923217 -7.69204183j Residual Norm: 0.25182409 <>_0.2450 : -92.99992664 -8.36909645j Residual Norm: 0.26577492 <>_0.2475 : -96.72914810 -9.06202553j Residual Norm: 0.27950458 <>_0.2500 : -101.28533897 -10.30615598j Residual Norm: 0.29190285 <>_0.1000 : -162.93616668 -1.17842830j Residual Norm: 0.63300317 <>_0.1025 : -163.59548963 -1.23146938j Residual Norm: 0.62906147 <>_0.1050 : -164.28451318 -1.28744206j Residual Norm: 0.62498345 <>_0.1075 : -165.00490117 -1.34668811j Residual Norm: 0.62075775 <>_0.1100 : -165.75851156 -1.40961516j Residual Norm: 0.61636979 <>_0.1125 : -166.54743319 -1.47671713j Residual Norm: 0.61180062 <>_0.1150 : -167.37403338 -1.54860381j Residual Norm: 0.60702524 <>_0.1175 : -168.24102090 -1.62604476j Residual Norm: 0.60200999 <>_0.1200 : -169.15153074 -1.71003708j Residual Norm: 0.59670869 <>_0.1225 : -170.10924072 -1.80191359j Residual Norm: 0.59105626 <>_0.1250 : -171.11853509 -1.90352308j Residual Norm: 0.58495847 <>_0.1275 : -172.18473684 -2.01754489j Residual Norm: 0.57827439 <>_0.1300 : -173.31443613 -2.14806747j Residual Norm: 0.57078540 <>_0.1325 : -174.51593013 -2.30171611j Residual Norm: 0.56213859 <>_0.1350 : -175.79968016 -2.48999496j Residual Norm: 0.55173988 <>_0.1375 : -177.17811974 -2.73446538j Residual Norm: 0.53855165 <>_0.1400 : -178.66135573 -3.07866151j Residual Norm: 0.52074218 <>_0.1425 : -180.23182959 -3.61327004j Residual Norm: 0.49536794 <>_0.1450 : -181.72766667 -4.48825141j Residual Norm: 0.46008504 <>_0.1475 : -182.61121925 -5.57118687j Residual Norm: 0.42416703 <>_0.1500 : -182.95285998 -5.76027555j Residual Norm: 0.41577869 <>_0.1525 : -184.11361222 -5.17055323j Residual Norm: 0.43556366 <>_0.1550 : -186.07378905 -4.80072428j Residual Norm: 0.45638289 <>_0.1575 : -188.37996004 -4.81521458j Residual Norm: 0.46534094 <>_0.1600 : -190.89194439 -5.12785620j Residual Norm: 0.46355869 <>_0.1625 : -193.62392481 -5.73145633j Residual Norm: 0.45333863 <>_0.1650 : -196.61664551 -6.74600855j Residual Norm: 0.43506086 <>_0.1675 : -199.82556640 -8.49190610j Residual Norm: 0.40768108 <>_0.1700 : -202.71331320 -11.57039290j Residual Norm: 0.37122506 <>_0.1725 : -203.20201112 -15.82272620j Residual Norm: 0.33463870 <>_0.1750 : -200.64743690 -16.81387740j Residual Norm: 0.32177093 <>_0.1775 : -201.19110875 -14.00174679j Residual Norm: 0.33964454 <>_0.1800 : -205.00296459 -12.38856559j Residual Norm: 0.36013555 <>_0.1825 : -209.51782495 -12.78256916j Residual Norm: 0.36300819 <>_0.1850 : -213.11321010 -14.33935520j Residual Norm: 0.35174373 <>_0.1875 : -215.94735398 -14.68008854j Residual Norm: 0.35311858 <>_0.1900 : -220.69409068 -14.09968483j Residual Norm: 0.37102342 <>_0.1925 : -227.14891280 -14.45079686j Residual Norm: 0.38438174 <>_0.1950 : -234.65383393 -15.88039392j Residual Norm: 0.38875241 <>_0.1975 : -243.25045958 -18.34842585j Residual Norm: 0.38681383 <>_0.2000 : -253.25943845 -22.08588828j Residual Norm: 0.38082770 <>_0.2025 : -265.13814076 -27.63991115j Residual Norm: 0.37225541 <>_0.2050 : -279.58402184 -36.02504247j Residual Norm: 0.36208734 <>_0.2075 : -297.55165624 -49.50208554j Residual Norm: 0.35019853 <>_0.2100 : -319.46518088 -72.85071112j Residual Norm: 0.33654517 <>_0.2125 : -342.41552832 -116.03042722j Residual Norm: 0.32145755 <>_0.2150 : -346.80228424 -195.53409313j Residual Norm: 0.30531991 <>_0.2175 : -269.63389398 -294.57050778j Residual Norm: 0.28877584 <>_0.2200 : -121.80291565 -282.97106164j Residual Norm: 0.27297844 <>_0.2225 : -62.84391420 -184.60209561j Residual Norm: 0.25849233 <>_0.2250 : -72.56562394 -113.25690713j Residual Norm: 0.24495305 <>_0.2275 : -97.75076564 -75.07672832j Residual Norm: 0.23504337 <>_0.2300 : -122.47509109 -55.44753059j Residual Norm: 0.23148639 <>_0.2325 : -144.51501958 -45.70304859j Residual Norm: 0.23520265 <>_0.2350 : -164.53352817 -42.16258614j Residual Norm: 0.24499666 <>_0.2375 : -183.27377726 -44.03213716j Residual Norm: 0.25732312 <>_0.2400 : -199.85479455 -52.73510160j Residual Norm: 0.26649577 <>_0.2425 : -207.51499218 -69.08923575j Residual Norm: 0.26619041 <>_0.2450 : -198.47013517 -77.81487060j Residual Norm: 0.25556905 <>_0.2475 : -196.61641180 -66.31538775j Residual Norm: 0.24617524 <>_0.2500 : -212.21966867 -56.79362965j Residual Norm: 0.24976870 * Info * Processing 22 Fock builds... * Info * 37 gerade trial vectors in reduced space * Info * 39 ungerade trial vectors in reduced space * Info * 98.80 MB of memory used for subspace procedure on the master node * Info * 111.47 GB of memory available for the solver on the master node *** Iteration: 2 * Residuals (Max,Min): 1.42e-01 and 5.12e-02 Operator: electric dipole (xyz) <>_0.1000 : -277.79267502 -9.81179535j Residual Norm: 0.07151667 <>_0.1025 : -283.36311054 -11.04900030j Residual Norm: 0.07003939 <>_0.1050 : -289.63709896 -12.54886470j Residual Norm: 0.06854387 <>_0.1075 : -296.76173345 -14.39537938j Residual Norm: 0.06703500 <>_0.1100 : -304.92910367 -16.70916338j Residual Norm: 0.06551883 <>_0.1125 : -314.39422307 -19.66832172j Residual Norm: 0.06400277 <>_0.1150 : -325.50150389 -23.54439938j Residual Norm: 0.06249590 <>_0.1175 : -338.72396991 -28.76706745j Residual Norm: 0.06100934 <>_0.1200 : -354.72018918 -36.04631481j Residual Norm: 0.05955659 <>_0.1225 : -374.40993497 -46.61631502j Residual Norm: 0.05815407 <>_0.1250 : -399.04091138 -62.75220725j Residual Norm: 0.05682162 <>_0.1275 : -430.07294704 -88.93078328j Residual Norm: 0.05558337 <>_0.1300 : -467.99705684 -134.51290906j Residual Norm: 0.05446889 <>_0.1325 : -505.82115050 -219.15676513j Residual Norm: 0.05351426 <>_0.1350 : -500.92261578 -371.97985734j Residual Norm: 0.05275385 <>_0.1375 : -337.35239641 -542.85441961j Residual Norm: 0.05215457 <>_0.1400 : -69.13119863 -502.21288996j Residual Norm: 0.05159850 <>_0.1425 : 32.86083395 -318.80088991j Residual Norm: 0.05123305 <>_0.1450 : 14.53845591 -190.07570588j Residual Norm: 0.05118438 <>_0.1475 : -26.93733209 -121.47891228j Residual Norm: 0.05142004 <>_0.1500 : -65.26294281 -84.56887060j Residual Norm: 0.05189389 <>_0.1525 : -97.25791449 -63.59958508j Residual Norm: 0.05255856 <>_0.1550 : -124.09394645 -51.21370080j Residual Norm: 0.05335960 <>_0.1575 : -147.34444058 -43.91050260j Residual Norm: 0.05423942 <>_0.1600 : -168.32832448 -39.99268043j Residual Norm: 0.05515099 <>_0.1625 : -188.06248184 -38.69502699j Residual Norm: 0.05607472 <>_0.1650 : -207.29568997 -39.67921742j Residual Norm: 0.05696005 <>_0.1675 : -227.06647929 -42.74962232j Residual Norm: 0.05758035 <>_0.1700 : -248.86223728 -48.87778021j Residual Norm: 0.05799461 <>_0.1725 : -273.70238283 -60.19940994j Residual Norm: 0.05846332 <>_0.1750 : -302.45657848 -80.54385489j Residual Norm: 0.05908728 <>_0.1775 : -334.36591796 -117.90070639j Residual Norm: 0.05981448 <>_0.1800 : -360.14378993 -187.60538245j Residual Norm: 0.06039878 <>_0.1825 : -336.50007484 -305.04042256j Residual Norm: 0.06120968 <>_0.1850 : -184.83669614 -388.79770511j Residual Norm: 0.06268674 <>_0.1875 : -38.09125621 -301.26906244j Residual Norm: 0.06464118 <>_0.1900 : -20.26192849 -186.93622973j Residual Norm: 0.06682463 <>_0.1925 : -50.46495091 -123.40430424j Residual Norm: 0.06893259 <>_0.1950 : -85.57765361 -95.42284226j Residual Norm: 0.07050041 <>_0.1975 : -114.73406866 -90.34102394j Residual Norm: 0.07101132 <>_0.2000 : -126.83085731 -101.28502078j Residual Norm: 0.07069046 <>_0.2025 : -113.74586465 -101.96401110j Residual Norm: 0.07128127 <>_0.2050 : -110.04826785 -77.85332688j Residual Norm: 0.07379445 <>_0.2075 : -125.30108122 -57.77035799j Residual Norm: 0.07717679 <>_0.2100 : -145.47596381 -48.16190977j Residual Norm: 0.08051483 <>_0.2125 : -165.75917154 -45.98012538j Residual Norm: 0.08371037 <>_0.2150 : -184.93602846 -50.36218244j Residual Norm: 0.08736238 <>_0.2175 : -199.40852968 -61.91086276j Residual Norm: 0.09263202 <>_0.2200 : -202.76077662 -73.27599365j Residual Norm: 0.10009250 <>_0.2225 : -206.75192301 -74.01602946j Residual Norm: 0.10814622 <>_0.2250 : -218.54850505 -76.71007396j Residual Norm: 0.11396196 <>_0.2275 : -233.56115199 -82.18657016j Residual Norm: 0.11202042 <>_0.2300 : -256.87937881 -97.12986730j Residual Norm: 0.10381825 <>_0.2325 : -278.54151690 -136.47336806j Residual Norm: 0.09786282 <>_0.2350 : -265.14144883 -203.79005992j Residual Norm: 0.09823890 <>_0.2375 : -183.49616632 -237.44303396j Residual Norm: 0.10428615 <>_0.2400 : -125.57202330 -183.89658517j Residual Norm: 0.11454435 <>_0.2425 : -136.10040325 -131.40842992j Residual Norm: 0.12708802 <>_0.2450 : -169.51626098 -112.34744951j Residual Norm: 0.13757428 <>_0.2475 : -203.57543777 -121.67596588j Residual Norm: 0.14235060 <>_0.2500 : -221.35365426 -154.53900233j Residual Norm: 0.14237949 <>_0.1000 : -84.62680285 -0.53760585j Residual Norm: 0.09134977 <>_0.1025 : -84.92873258 -0.57142088j Residual Norm: 0.09081016 <>_0.1050 : -85.24974113 -0.60914175j Residual Norm: 0.09021245 <>_0.1075 : -85.59202925 -0.65172441j Residual Norm: 0.08954442 <>_0.1100 : -85.95831571 -0.70049586j Residual Norm: 0.08878982 <>_0.1125 : -86.35202096 -0.75735644j Residual Norm: 0.08792672 <>_0.1150 : -86.77753433 -0.82512622j Residual Norm: 0.08692505 <>_0.1175 : -87.24060489 -0.90816542j Residual Norm: 0.08574309 <>_0.1200 : -87.74890339 -1.01354232j Residual Norm: 0.08432253 <>_0.1225 : -88.31276351 -1.15335977j Residual Norm: 0.08258209 <>_0.1250 : -88.94583222 -1.34968092j Residual Norm: 0.08041188 <>_0.1275 : -89.66394429 -1.64558925j Residual Norm: 0.07767705 <>_0.1300 : -90.47366071 -2.13071894j Residual Norm: 0.07426011 <>_0.1325 : -91.30911182 -2.99227278j Residual Norm: 0.07021908 <>_0.1350 : -91.76112500 -4.50056941j Residual Norm: 0.06617202 <>_0.1375 : -90.74624631 -6.13945812j Residual Norm: 0.06365731 <>_0.1400 : -88.88984482 -5.77390836j Residual Norm: 0.06424967 <>_0.1425 : -88.66652848 -4.18727664j Residual Norm: 0.06775397 <>_0.1450 : -89.57726820 -3.15388340j Residual Norm: 0.07220361 <>_0.1475 : -90.76116126 -2.70078964j Residual Norm: 0.07597844 <>_0.1500 : -92.00391372 -2.58389982j Residual Norm: 0.07864041 <>_0.1525 : -93.29973910 -2.68994268j Residual Norm: 0.08033843 <>_0.1550 : -94.68451548 -3.00798103j Residual Norm: 0.08132248 <>_0.1575 : -96.18772757 -3.62035783j Residual Norm: 0.08176943 <>_0.1600 : -97.75110097 -4.74973244j Residual Norm: 0.08173117 <>_0.1625 : -98.89189190 -6.75247102j Residual Norm: 0.08111433 <>_0.1650 : -98.18619931 -9.03622843j Residual Norm: 0.07976980 <>_0.1675 : -96.42196871 -8.68168013j Residual Norm: 0.07785415 <>_0.1700 : -97.00517695 -6.87907407j Residual Norm: 0.07598255 <>_0.1725 : -99.11542795 -5.96193536j Residual Norm: 0.07455104 <>_0.1750 : -101.69856035 -5.92397838j Residual Norm: 0.07339093 <>_0.1775 : -104.49774691 -6.51910865j Residual Norm: 0.07210632 <>_0.1800 : -107.48514399 -7.58373097j Residual Norm: 0.07066869 <>_0.1825 : -110.84273220 -9.12675206j Residual Norm: 0.06980819 <>_0.1850 : -114.57119749 -11.22789439j Residual Norm: 0.06971486 <>_0.1875 : -119.29520398 -13.85434975j Residual Norm: 0.06992333 <>_0.1900 : -125.72494218 -18.24155252j Residual Norm: 0.06976056 <>_0.1925 : -133.83786932 -26.23391282j Residual Norm: 0.06932318 <>_0.1950 : -142.85898893 -41.19230644j Residual Norm: 0.06881546 <>_0.1975 : -147.27398142 -69.45046408j Residual Norm: 0.06833359 <>_0.2000 : -125.33776362 -111.01519484j Residual Norm: 0.06792714 <>_0.2025 : -64.32824089 -119.94852916j Residual Norm: 0.06763265 <>_0.2050 : -29.65666039 -80.69137893j Residual Norm: 0.06749755 <>_0.2075 : -30.06317865 -47.81928331j Residual Norm: 0.06758837 <>_0.2100 : -39.04705200 -30.08381337j Residual Norm: 0.06800756 <>_0.2125 : -47.96388967 -20.78879620j Residual Norm: 0.06895314 <>_0.2150 : -55.45607187 -15.82615702j Residual Norm: 0.07081602 <>_0.2175 : -61.46722606 -13.31300020j Residual Norm: 0.07408061 <>_0.2200 : -65.96993892 -11.92728343j Residual Norm: 0.07790271 <>_0.2225 : -69.90103950 -10.62271700j Residual Norm: 0.08011702 <>_0.2250 : -73.93638874 -9.86735382j Residual Norm: 0.08016193 <>_0.2275 : -77.94924872 -9.72562482j Residual Norm: 0.07715261 <>_0.2300 : -82.17097535 -10.40321574j Residual Norm: 0.07624451 <>_0.2325 : -86.28062446 -12.48182169j Residual Norm: 0.08070890 <>_0.2350 : -88.96597233 -16.04364163j Residual Norm: 0.08891784 <>_0.2375 : -89.38376823 -18.52701856j Residual Norm: 0.09582495 <>_0.2400 : -91.66018543 -18.67214270j Residual Norm: 0.09687828 <>_0.2425 : -97.39080830 -20.93594260j Residual Norm: 0.09305254 <>_0.2450 : -104.43185066 -28.34963044j Residual Norm: 0.08895202 <>_0.2475 : -108.99567596 -44.24882991j Residual Norm: 0.08710995 <>_0.2500 : -98.48064336 -68.84315389j Residual Norm: 0.08843536 <>_0.1000 : -191.93002918 -2.11626264j Residual Norm: 0.10397407 <>_0.1025 : -193.11750205 -2.23384985j Residual Norm: 0.10317664 <>_0.1050 : -194.37118334 -2.36121368j Residual Norm: 0.10234525 <>_0.1075 : -195.69661115 -2.50004862j Residual Norm: 0.10147454 <>_0.1100 : -197.10025885 -2.65256922j Residual Norm: 0.10055694 <>_0.1125 : -198.58979834 -2.82176476j Residual Norm: 0.09958159 <>_0.1150 : -200.17447023 -3.01182905j Residual Norm: 0.09853242 <>_0.1175 : -201.86560875 -3.22892231j Residual Norm: 0.09738507 <>_0.1200 : -203.67737597 -3.48259736j Residual Norm: 0.09610144 <>_0.1225 : -205.62770244 -3.78863548j Residual Norm: 0.09462003 <>_0.1250 : -207.73905585 -4.17506014j Residual Norm: 0.09283888 <>_0.1275 : -210.03676986 -4.69567612j Residual Norm: 0.09058719 <>_0.1300 : -212.53348189 -5.46122414j Residual Norm: 0.08759385 <>_0.1325 : -215.14462455 -6.69873257j Residual Norm: 0.08354876 <>_0.1350 : -217.33849816 -8.69522539j Residual Norm: 0.07873240 <>_0.1375 : -217.89437649 -10.58185084j Residual Norm: 0.07575686 <>_0.1400 : -218.22126193 -10.02914495j Residual Norm: 0.07776044 <>_0.1425 : -220.72150310 -8.74838288j Residual Norm: 0.08198483 <>_0.1450 : -224.39277073 -8.27614663j Residual Norm: 0.08498794 <>_0.1475 : -228.52525023 -8.47146399j Residual Norm: 0.08645748 <>_0.1500 : -233.02669689 -9.14481580j Residual Norm: 0.08695657 <>_0.1525 : -237.97875043 -10.28744306j Residual Norm: 0.08690454 <>_0.1550 : -243.50638564 -12.06746800j Residual Norm: 0.08651574 <>_0.1575 : -249.70045186 -14.92081400j Residual Norm: 0.08585482 <>_0.1600 : -256.31370123 -19.79825132j Residual Norm: 0.08484398 <>_0.1625 : -261.42187522 -28.16753903j Residual Norm: 0.08323654 <>_0.1650 : -259.36533264 -37.72036391j Residual Norm: 0.08073300 <>_0.1675 : -253.30597302 -36.90314482j Residual Norm: 0.07754180 <>_0.1700 : -256.83470016 -30.59125229j Residual Norm: 0.07460718 <>_0.1725 : -266.65078501 -28.35355964j Residual Norm: 0.07242770 <>_0.1750 : -278.17238325 -30.68718525j Residual Norm: 0.07066802 <>_0.1775 : -288.68629302 -36.79066127j Residual Norm: 0.06914840 <>_0.1800 : -296.42122202 -42.28737428j Residual Norm: 0.06866903 <>_0.1825 : -308.16953274 -44.35806121j Residual Norm: 0.06946337 <>_0.1850 : -327.05634486 -49.50906133j Residual Norm: 0.07014740 <>_0.1875 : -351.40965277 -60.99000492j Residual Norm: 0.07021557 <>_0.1900 : -381.61364984 -81.61644452j Residual Norm: 0.06992699 <>_0.1925 : -418.61583874 -118.11188088j Residual Norm: 0.06951668 <>_0.1950 : -459.59304255 -185.61814350j Residual Norm: 0.06908058 <>_0.1975 : -479.97247603 -312.70461817j Residual Norm: 0.06866212 <>_0.2000 : -382.25120032 -499.47685859j Residual Norm: 0.06828662 <>_0.2025 : -109.42517549 -539.89854836j Residual Norm: 0.06797390 <>_0.2050 : 45.02511244 -364.29012270j Residual Norm: 0.06774813 <>_0.2075 : 41.89082807 -217.54322203j Residual Norm: 0.06766531 <>_0.2100 : -0.02811952 -139.03585511j Residual Norm: 0.06786974 <>_0.2125 : -42.02207934 -99.01380823j Residual Norm: 0.06872351 <>_0.2150 : -77.89220749 -79.61374920j Residual Norm: 0.07104097 <>_0.2175 : -106.47234487 -73.16033926j Residual Norm: 0.07598887 <>_0.2200 : -125.75199684 -72.86603072j Residual Norm: 0.08322734 <>_0.2225 : -140.90823224 -72.76332556j Residual Norm: 0.09200718 <>_0.2250 : -151.74710844 -75.86505070j Residual Norm: 0.10370149 <>_0.2275 : -158.83391637 -72.68763528j Residual Norm: 0.11126909 <>_0.2300 : -175.46972603 -68.70728599j Residual Norm: 0.10973105 <>_0.2325 : -195.52624311 -75.98197312j Residual Norm: 0.10317041 <>_0.2350 : -205.79904180 -92.28911535j Residual Norm: 0.09459515 <>_0.2375 : -206.01845253 -98.74921994j Residual Norm: 0.08607466 <>_0.2400 : -220.50458416 -96.13768575j Residual Norm: 0.08166140 <>_0.2425 : -251.35063725 -107.27392379j Residual Norm: 0.08041181 <>_0.2450 : -287.75739782 -145.01621685j Residual Norm: 0.08071265 <>_0.2475 : -310.98197969 -226.13201132j Residual Norm: 0.08260161 <>_0.2500 : -256.49547465 -351.59731847j Residual Norm: 0.08650859 * Info * Processing 25 Fock builds... * Info * 62 gerade trial vectors in reduced space * Info * 64 ungerade trial vectors in reduced space * Info * 107.56 MB of memory used for subspace procedure on the master node * Info * 111.39 GB of memory available for the solver on the master node *** Iteration: 3 * Residuals (Max,Min): 7.11e-02 and 1.73e-02 Operator: electric dipole (xyz) <>_0.1000 : -281.30555091 -10.35515671j Residual Norm: 0.01779872 <>_0.1025 : -287.18539143 -11.70565014j Residual Norm: 0.01771844 <>_0.1050 : -293.83240396 -13.35384784j Residual Norm: 0.01764563 <>_0.1075 : -301.41259148 -15.39858049j Residual Norm: 0.01758126 <>_0.1100 : -310.14433255 -17.98350422j Residual Norm: 0.01752636 <>_0.1125 : -320.31978905 -21.32370623j Residual Norm: 0.01748193 <>_0.1150 : -332.33661411 -25.75242895j Residual Norm: 0.01744900 <>_0.1175 : -346.74469647 -31.80693698j Residual Norm: 0.01742859 <>_0.1200 : -364.31229272 -40.39466969j Residual Norm: 0.01742170 <>_0.1225 : -386.10523317 -53.13379986j Residual Norm: 0.01742939 <>_0.1250 : -413.51212897 -73.09490119j Residual Norm: 0.01745274 <>_0.1275 : -447.84992410 -106.50046297j Residual Norm: 0.01749282 <>_0.1300 : -487.73518367 -166.56936453j Residual Norm: 0.01754971 <>_0.1325 : -515.87865070 -279.24483188j Residual Norm: 0.01761600 <>_0.1350 : -455.03781968 -460.05842927j Residual Norm: 0.01764786 <>_0.1375 : -209.55987133 -560.50784300j Residual Norm: 0.01755046 <>_0.1400 : 0.91941209 -420.26131591j Residual Norm: 0.01742258 <>_0.1425 : 31.03071191 -251.61327643j Residual Norm: 0.01739969 <>_0.1450 : -4.39089811 -153.90412114j Residual Norm: 0.01741703 <>_0.1475 : -45.65059393 -102.32870063j Residual Norm: 0.01742731 <>_0.1500 : -81.17851525 -73.90620070j Residual Norm: 0.01741688 <>_0.1525 : -110.74529094 -57.43638120j Residual Norm: 0.01738606 <>_0.1550 : -135.89165582 -47.68245652j Residual Norm: 0.01734701 <>_0.1575 : -158.10440494 -42.12592792j Residual Norm: 0.01733335 <>_0.1600 : -178.56498341 -39.57271159j Residual Norm: 0.01742586 <>_0.1625 : -198.15760270 -39.48643394j Residual Norm: 0.01774386 <>_0.1650 : -217.83866007 -41.56690578j Residual Norm: 0.01812820 <>_0.1675 : -239.00952247 -46.40275212j Residual Norm: 0.01834480 <>_0.1700 : -262.74715095 -55.71343839j Residual Norm: 0.01863335 <>_0.1725 : -290.02318486 -72.57369081j Residual Norm: 0.01913966 <>_0.1750 : -320.89270423 -103.43982476j Residual Norm: 0.01991256 <>_0.1775 : -349.64653995 -161.25738926j Residual Norm: 0.02096991 <>_0.1800 : -346.41399199 -264.14961793j Residual Norm: 0.02212262 <>_0.1825 : -231.47758806 -371.29821173j Residual Norm: 0.02326287 <>_0.1850 : -64.96773567 -323.36254190j Residual Norm: 0.02447640 <>_0.1875 : -22.15323396 -204.55695967j Residual Norm: 0.02577601 <>_0.1900 : -45.86046931 -131.23082744j Residual Norm: 0.02700059 <>_0.1925 : -79.69270133 -96.85482892j Residual Norm: 0.02742628 <>_0.1950 : -109.29681486 -86.08851664j Residual Norm: 0.02695764 <>_0.1975 : -125.68985505 -91.55760572j Residual Norm: 0.02721063 <>_0.2000 : -120.26302357 -93.07433495j Residual Norm: 0.02929689 <>_0.2025 : -118.65747279 -73.97499025j Residual Norm: 0.03271268 <>_0.2050 : -133.43540763 -56.98546243j Residual Norm: 0.03639219 <>_0.2075 : -152.84983194 -50.21389880j Residual Norm: 0.04040325 <>_0.2100 : -170.75916248 -52.24069009j Residual Norm: 0.04518994 <>_0.2125 : -180.90461835 -60.65224330j Residual Norm: 0.05021257 <>_0.2150 : -180.94000831 -62.24311853j Residual Norm: 0.05308125 <>_0.2175 : -188.63075363 -53.63705510j Residual Norm: 0.05244920 <>_0.2200 : -206.18418320 -49.18527654j Residual Norm: 0.04992674 <>_0.2225 : -227.50312859 -51.87882269j Residual Norm: 0.04723895 <>_0.2250 : -250.77065123 -62.37303240j Residual Norm: 0.04556043 <>_0.2275 : -273.48431590 -84.38917574j Residual Norm: 0.04538047 <>_0.2300 : -283.97021442 -120.90421582j Residual Norm: 0.04717327 <>_0.2325 : -268.80096229 -149.95347409j Residual Norm: 0.05024187 <>_0.2350 : -262.10301830 -153.31158337j Residual Norm: 0.05229774 <>_0.2375 : -280.03809976 -169.49531363j Residual Norm: 0.05518078 <>_0.2400 : -288.80012401 -217.28140719j Residual Norm: 0.05960560 <>_0.2425 : -269.86949915 -276.53232027j Residual Norm: 0.06365866 <>_0.2450 : -202.27638253 -343.18891384j Residual Norm: 0.06513576 <>_0.2475 : -86.63317121 -328.34924289j Residual Norm: 0.06650799 <>_0.2500 : -42.94941811 -261.40341811j Residual Norm: 0.07111845 <>_0.1000 : -84.96933290 -0.55841547j Residual Norm: 0.01750191 <>_0.1025 : -85.28305352 -0.59464901j Residual Norm: 0.01755228 <>_0.1050 : -85.61722130 -0.63529083j Residual Norm: 0.01760490 <>_0.1075 : -85.97431349 -0.68147015j Residual Norm: 0.01765967 <>_0.1100 : -86.35741382 -0.73477384j Residual Norm: 0.01771636 <>_0.1125 : -86.77043388 -0.79750653j Residual Norm: 0.01777451 <>_0.1150 : -87.21843648 -0.87314433j Residual Norm: 0.01783328 <>_0.1175 : -87.70810669 -0.96716424j Residual Norm: 0.01789127 <>_0.1200 : -88.24841298 -1.08864283j Residual Norm: 0.01794609 <>_0.1225 : -88.85139775 -1.25352437j Residual Norm: 0.01799385 <>_0.1250 : -89.53245046 -1.49172667j Residual Norm: 0.01802832 <>_0.1275 : -90.30653657 -1.86340566j Residual Norm: 0.01804008 <>_0.1300 : -91.16287157 -2.49566498j Residual Norm: 0.01801597 <>_0.1325 : -91.93767489 -3.63634178j Residual Norm: 0.01793858 <>_0.1350 : -91.89409502 -5.42444771j Residual Norm: 0.01778305 <>_0.1375 : -90.15969450 -6.42354554j Residual Norm: 0.01758718 <>_0.1400 : -88.86607532 -5.18551407j Residual Norm: 0.01765527 <>_0.1425 : -89.31885204 -3.74415482j Residual Norm: 0.01807783 <>_0.1450 : -90.44313291 -3.00189777j Residual Norm: 0.01867665 <>_0.1475 : -91.70731392 -2.73629678j Residual Norm: 0.01936434 <>_0.1500 : -93.02730994 -2.76130624j Residual Norm: 0.02014362 <>_0.1525 : -94.42694407 -3.02530835j Residual Norm: 0.02106491 <>_0.1550 : -95.94021241 -3.58602846j Residual Norm: 0.02220099 <>_0.1575 : -97.53383816 -4.64362573j Residual Norm: 0.02361193 <>_0.1600 : -98.82023686 -6.56998874j Residual Norm: 0.02524823 <>_0.1625 : -98.41734485 -9.09707383j Residual Norm: 0.02676597 <>_0.1650 : -96.32471757 -9.27629339j Residual Norm: 0.02751253 <>_0.1675 : -96.38562778 -7.32848849j Residual Norm: 0.02714316 <>_0.1700 : -98.33622899 -6.13231162j Residual Norm: 0.02609768 <>_0.1725 : -100.87750575 -5.90488124j Residual Norm: 0.02501133 <>_0.1750 : -103.66610893 -6.36449347j Residual Norm: 0.02422642 <>_0.1775 : -106.63714558 -7.36642282j Residual Norm: 0.02391091 <>_0.1800 : -109.90504243 -8.85031609j Residual Norm: 0.02392692 <>_0.1825 : -113.50448819 -10.93519896j Residual Norm: 0.02387803 <>_0.1850 : -117.84583463 -13.45364252j Residual Norm: 0.02387467 <>_0.1875 : -123.86440544 -17.42196142j Residual Norm: 0.02418827 <>_0.1900 : -131.57952217 -24.72560460j Residual Norm: 0.02466944 <>_0.1925 : -140.28177342 -38.40742785j Residual Norm: 0.02494731 <>_0.1950 : -145.34947441 -64.32510194j Residual Norm: 0.02510951 <>_0.1975 : -127.39382535 -104.11615574j Residual Norm: 0.02558403 <>_0.2000 : -69.95208377 -117.26508762j Residual Norm: 0.02633323 <>_0.2025 : -33.01305357 -80.92901413j Residual Norm: 0.02727413 <>_0.2050 : -31.92743648 -47.95987801j Residual Norm: 0.02838780 <>_0.2075 : -40.41991063 -29.94031362j Residual Norm: 0.02971241 <>_0.2100 : -49.10294976 -20.46182682j Residual Norm: 0.03131204 <>_0.2125 : -56.42789171 -15.27719642j Residual Norm: 0.03326128 <>_0.2150 : -62.48772618 -12.34461208j Residual Norm: 0.03595606 <>_0.2175 : -67.65211677 -10.78409736j Residual Norm: 0.04060937 <>_0.2200 : -71.94967280 -10.22793221j Residual Norm: 0.04763793 <>_0.2225 : -75.41920381 -9.89636092j Residual Norm: 0.05388319 <>_0.2250 : -79.06938695 -9.57083641j Residual Norm: 0.05717992 <>_0.2275 : -83.02956302 -10.11277756j Residual Norm: 0.06109086 <>_0.2300 : -86.51029062 -11.77281378j Residual Norm: 0.06624829 <>_0.2325 : -88.86385551 -13.41822665j Residual Norm: 0.06821866 <>_0.2350 : -91.87624361 -14.12127434j Residual Norm: 0.06366400 <>_0.2375 : -96.69426932 -15.78992475j Residual Norm: 0.05696441 <>_0.2400 : -102.36601478 -19.90530640j Residual Norm: 0.05667915 <>_0.2425 : -108.04750527 -27.14927326j Residual Norm: 0.05928456 <>_0.2450 : -111.88718447 -38.80110045j Residual Norm: 0.06162161 <>_0.2475 : -112.22251632 -54.02149936j Residual Norm: 0.06639273 <>_0.2500 : -104.74753349 -78.04519733j Residual Norm: 0.06770484 <>_0.1000 : -193.36273880 -2.19031705j Residual Norm: 0.02090210 <>_0.1025 : -194.59210291 -2.31462035j Residual Norm: 0.02085464 <>_0.1050 : -195.89148813 -2.44968335j Residual Norm: 0.02080975 <>_0.1075 : -197.26698427 -2.59744965j Residual Norm: 0.02076796 <>_0.1100 : -198.72574787 -2.76048544j Residual Norm: 0.02072981 <>_0.1125 : -200.27631167 -2.94229725j Residual Norm: 0.02069588 <>_0.1150 : -201.92902073 -3.14787772j Residual Norm: 0.02066661 <>_0.1175 : -203.69664831 -3.38469289j Residual Norm: 0.02064218 <>_0.1200 : -205.59523583 -3.66457426j Residual Norm: 0.02062202 <>_0.1225 : -207.64506356 -4.00758072j Residual Norm: 0.02060373 <>_0.1250 : -209.87089749 -4.45040747j Residual Norm: 0.02058065 <>_0.1275 : -212.29692926 -5.06564996j Residual Norm: 0.02053592 <>_0.1300 : -214.91371217 -6.00467945j Residual Norm: 0.02042963 <>_0.1325 : -217.51452499 -7.55078259j Residual Norm: 0.02018076 <>_0.1350 : -219.20302437 -9.75477750j Residual Norm: 0.01970878 <>_0.1375 : -219.34217650 -10.70246090j Residual Norm: 0.01920359 <>_0.1400 : -220.76518788 -9.53339747j Residual Norm: 0.01911797 <>_0.1425 : -224.07220937 -8.67800288j Residual Norm: 0.01942938 <>_0.1450 : -228.13613989 -8.64263011j Residual Norm: 0.01988320 <>_0.1475 : -232.62218623 -9.20150935j Residual Norm: 0.02039304 <>_0.1500 : -237.56070619 -10.28385428j Residual Norm: 0.02098097 <>_0.1525 : -243.07347351 -12.02467933j Residual Norm: 0.02170702 <>_0.1550 : -249.26985776 -14.83597071j Residual Norm: 0.02264692 <>_0.1575 : -255.98153004 -19.64775013j Residual Norm: 0.02386583 <>_0.1600 : -261.56742346 -28.07738194j Residual Norm: 0.02532859 <>_0.1625 : -260.22833547 -39.04892974j Residual Norm: 0.02670347 <>_0.1650 : -251.97244057 -40.25241722j Residual Norm: 0.02730227 <>_0.1675 : -252.93723989 -32.71021330j Residual Norm: 0.02671887 <>_0.1700 : -262.00661907 -28.68645979j Residual Norm: 0.02541963 <>_0.1725 : -273.53749867 -29.47392180j Residual Norm: 0.02413184 <>_0.1750 : -285.06456203 -34.32480565j Residual Norm: 0.02336209 <>_0.1775 : -294.11703203 -40.75790117j Residual Norm: 0.02354412 <>_0.1800 : -304.38647108 -43.93224657j Residual Norm: 0.02439812 <>_0.1825 : -321.68572945 -48.35378020j Residual Norm: 0.02505977 <>_0.1850 : -344.83669281 -58.75803869j Residual Norm: 0.02558224 <>_0.1875 : -373.59398476 -78.00403658j Residual Norm: 0.02633187 <>_0.1900 : -408.41137856 -112.13580057j Residual Norm: 0.02727294 <>_0.1925 : -446.64659032 -173.95333694j Residual Norm: 0.02743532 <>_0.1950 : -469.06498085 -288.99271091j Residual Norm: 0.02660410 <>_0.1975 : -390.24606814 -465.82167902j Residual Norm: 0.02630899 <>_0.2000 : -136.05862422 -525.17561940j Residual Norm: 0.02673420 <>_0.2025 : 27.35481435 -364.52518690j Residual Norm: 0.02768676 <>_0.2050 : 30.67383356 -219.07092960j Residual Norm: 0.02935235 <>_0.2075 : -9.03484442 -141.45670198j Residual Norm: 0.03227961 <>_0.2100 : -48.81255977 -104.30025256j Residual Norm: 0.03727883 <>_0.2125 : -77.81181000 -88.49517435j Residual Norm: 0.04380779 <>_0.2150 : -94.60473360 -76.52409010j Residual Norm: 0.04757667 <>_0.2175 : -112.73726715 -62.15215575j Residual Norm: 0.04792111 <>_0.2200 : -134.23486167 -53.37778574j Residual Norm: 0.05003287 <>_0.2225 : -155.19986669 -49.91433823j Residual Norm: 0.05220258 <>_0.2250 : -176.39447027 -50.60136001j Residual Norm: 0.04920773 <>_0.2275 : -197.58779765 -57.61314871j Residual Norm: 0.04525569 <>_0.2300 : -214.28785167 -73.00214005j Residual Norm: 0.04519463 <>_0.2325 : -218.04362788 -90.44806535j Residual Norm: 0.04835356 <>_0.2350 : -215.85762938 -93.47401060j Residual Norm: 0.04774620 <>_0.2375 : -229.70198762 -88.45938828j Residual Norm: 0.04647010 <>_0.2400 : -257.15678727 -94.88072485j Residual Norm: 0.05025483 <>_0.2425 : -290.23992233 -117.00837971j Residual Norm: 0.05694958 <>_0.2450 : -325.45029246 -162.16420010j Residual Norm: 0.06210990 <>_0.2475 : -352.01348201 -244.12148974j Residual Norm: 0.06688214 <>_0.2500 : -323.26464708 -385.36968487j Residual Norm: 0.06853899 * Info * Processing 28 Fock builds... * Info * 89 gerade trial vectors in reduced space * Info * 92 ungerade trial vectors in reduced space * Info * 117.19 MB of memory used for subspace procedure on the master node * Info * 111.35 GB of memory available for the solver on the master node *** Iteration: 4 * Residuals (Max,Min): 4.13e-02 and 3.10e-03 Operator: electric dipole (xyz) <>_0.1000 : -281.43942595 -10.38178787j Residual Norm: 0.00326366 <>_0.1025 : -287.33441709 -11.73853153j Residual Norm: 0.00329457 <>_0.1050 : -294.00007066 -13.39507316j Residual Norm: 0.00332880 <>_0.1075 : -301.60350614 -15.45118254j Residual Norm: 0.00336658 <>_0.1100 : -310.36467536 -18.05199870j Residual Norm: 0.00340814 <>_0.1125 : -320.57799147 -21.41503302j Residual Norm: 0.00345372 <>_0.1150 : -332.64436754 -25.87765206j Residual Norm: 0.00350354 <>_0.1175 : -347.11842236 -31.98446581j Residual Norm: 0.00355783 <>_0.1200 : -364.77510374 -40.65670413j Residual Norm: 0.00361682 <>_0.1225 : -386.68867861 -53.54001464j Residual Norm: 0.00368073 <>_0.1250 : -414.25328257 -73.76325422j Residual Norm: 0.00374978 <>_0.1275 : -448.76128748 -107.67895783j Residual Norm: 0.00382409 <>_0.1300 : -488.63751970 -168.78719141j Residual Norm: 0.00390324 <>_0.1325 : -515.63949626 -283.35568658j Residual Norm: 0.00398392 <>_0.1350 : -450.13789471 -464.82857864j Residual Norm: 0.00405119 <>_0.1375 : -201.59113228 -558.51090674j Residual Norm: 0.00408088 <>_0.1400 : 3.27635269 -414.42906052j Residual Norm: 0.00411329 <>_0.1425 : 30.07232359 -247.80312373j Residual Norm: 0.00418062 <>_0.1450 : -5.86422272 -151.88114346j Residual Norm: 0.00425807 <>_0.1475 : -46.97627736 -101.22524081j Residual Norm: 0.00433169 <>_0.1500 : -82.29427273 -73.26954162j Residual Norm: 0.00439714 <>_0.1525 : -111.69532165 -57.05567159j Residual Norm: 0.00445304 <>_0.1550 : -136.72711495 -47.45715485j Residual Norm: 0.00450000 <>_0.1575 : -158.86783029 -42.00773696j Residual Norm: 0.00454259 <>_0.1600 : -179.28978186 -39.53991243j Residual Norm: 0.00459517 <>_0.1625 : -198.87615831 -39.52469639j Residual Norm: 0.00468186 <>_0.1650 : -218.61810436 -41.68855811j Residual Norm: 0.00477440 <>_0.1675 : -239.89739669 -46.69193534j Residual Norm: 0.00482992 <>_0.1700 : -263.77436622 -56.27879038j Residual Norm: 0.00489572 <>_0.1725 : -291.23622136 -73.63098173j Residual Norm: 0.00501205 <>_0.1750 : -322.27659961 -105.50089781j Residual Norm: 0.00522865 <>_0.1775 : -350.55367905 -165.63698980j Residual Norm: 0.00561351 <>_0.1800 : -342.26490677 -271.85689013j Residual Norm: 0.00607436 <>_0.1825 : -217.79572794 -371.11647229j Residual Norm: 0.00653628 <>_0.1850 : -60.62624906 -311.99974658j Residual Norm: 0.00694195 <>_0.1875 : -25.12044386 -198.20778678j Residual Norm: 0.00696000 <>_0.1900 : -48.67587646 -128.18180382j Residual Norm: 0.00680491 <>_0.1925 : -82.10531986 -94.81427589j Residual Norm: 0.00697351 <>_0.1950 : -111.39889947 -84.42419483j Residual Norm: 0.00782564 <>_0.1975 : -128.27533974 -88.74601546j Residual Norm: 0.01058581 <>_0.2000 : -128.32964846 -92.25621391j Residual Norm: 0.01548070 <>_0.2025 : -122.76517372 -82.66308729j Residual Norm: 0.01895181 <>_0.2050 : -128.33885600 -63.42221401j Residual Norm: 0.01967211 <>_0.2075 : -144.97974598 -50.27712352j Residual Norm: 0.01943666 <>_0.2100 : -163.87642579 -45.58424202j Residual Norm: 0.01924491 <>_0.2125 : -181.17873015 -47.69612435j Residual Norm: 0.01907360 <>_0.2150 : -192.70163498 -53.77799452j Residual Norm: 0.01838088 <>_0.2175 : -200.37022217 -54.85302246j Residual Norm: 0.01726274 <>_0.2200 : -214.94593189 -54.13555716j Residual Norm: 0.01717398 <>_0.2225 : -233.32895751 -60.25554770j Residual Norm: 0.01810652 <>_0.2250 : -249.95590952 -71.66473099j Residual Norm: 0.01800602 <>_0.2275 : -268.51085024 -87.03538285j Residual Norm: 0.01610581 <>_0.2300 : -284.78349005 -116.37808927j Residual Norm: 0.01481630 <>_0.2325 : -280.61279475 -149.93191943j Residual Norm: 0.01498371 <>_0.2350 : -276.26413482 -165.67058622j Residual Norm: 0.01653855 <>_0.2375 : -289.09196329 -193.57079847j Residual Norm: 0.02014844 <>_0.2400 : -292.22549054 -260.58839528j Residual Norm: 0.02379094 <>_0.2425 : -214.18704908 -350.04730643j Residual Norm: 0.02679119 <>_0.2450 : -73.71350746 -324.46596170j Residual Norm: 0.03012050 <>_0.2475 : -30.71881603 -226.81231356j Residual Norm: 0.03458448 <>_0.2500 : -44.73026760 -166.34639421j Residual Norm: 0.04132849 <>_0.1000 : -84.97910538 -0.55940041j Residual Norm: 0.00310354 <>_0.1025 : -85.29338593 -0.59577937j Residual Norm: 0.00313178 <>_0.1050 : -85.62819576 -0.63660217j Residual Norm: 0.00316227 <>_0.1075 : -85.98603155 -0.68301145j Residual Norm: 0.00319529 <>_0.1100 : -86.37000311 -0.73661453j Residual Norm: 0.00323117 <>_0.1125 : -86.78405787 -0.79974848j Residual Norm: 0.00327029 <>_0.1150 : -87.23330851 -0.87594308j Residual Norm: 0.00331314 <>_0.1175 : -87.72451032 -0.97076860j Residual Norm: 0.00336026 <>_0.1200 : -88.26672918 -1.09347296j Residual Norm: 0.00341230 <>_0.1225 : -88.87213162 -1.26033552j Residual Norm: 0.00346992 <>_0.1250 : -89.55620792 -1.50197413j Residual Norm: 0.00353363 <>_0.1275 : -90.33369640 -1.88008932j Residual Norm: 0.00360315 <>_0.1300 : -91.19170654 -2.52511255j Residual Norm: 0.00367563 <>_0.1325 : -91.95570701 -3.68890447j Residual Norm: 0.00374058 <>_0.1350 : -91.86125651 -5.48769713j Residual Norm: 0.00377030 <>_0.1375 : -90.09141870 -6.41411275j Residual Norm: 0.00374799 <>_0.1400 : -88.85894396 -5.13365906j Residual Norm: 0.00375843 <>_0.1425 : -89.34981065 -3.71349228j Residual Norm: 0.00382872 <>_0.1450 : -90.48365326 -2.99121945j Residual Norm: 0.00392513 <>_0.1475 : -91.75139101 -2.73811609j Residual Norm: 0.00404008 <>_0.1500 : -93.07545993 -2.77334917j Residual Norm: 0.00417336 <>_0.1525 : -94.48087231 -3.04997096j Residual Norm: 0.00432392 <>_0.1550 : -96.00014977 -3.63181819j Residual Norm: 0.00448715 <>_0.1575 : -97.58984054 -4.72962874j Residual Norm: 0.00464894 <>_0.1600 : -98.81748588 -6.71660433j Residual Norm: 0.00477575 <>_0.1625 : -98.24898490 -9.19153378j Residual Norm: 0.00481441 <>_0.1650 : -96.20591559 -9.13255214j Residual Norm: 0.00474380 <>_0.1675 : -96.45727670 -7.18884780j Residual Norm: 0.00464987 <>_0.1700 : -98.47274741 -6.07530512j Residual Norm: 0.00465579 <>_0.1725 : -101.03306731 -5.90437925j Residual Norm: 0.00480073 <>_0.1750 : -103.83749310 -6.40323603j Residual Norm: 0.00506864 <>_0.1775 : -106.84718709 -7.44172728j Residual Norm: 0.00545682 <>_0.1800 : -110.16499762 -9.02762490j Residual Norm: 0.00591793 <>_0.1825 : -113.72751316 -11.22096343j Residual Norm: 0.00624009 <>_0.1850 : -118.08767391 -13.79113101j Residual Norm: 0.00634643 <>_0.1875 : -124.19634683 -17.92786365j Residual Norm: 0.00647356 <>_0.1900 : -132.00093555 -25.61614803j Residual Norm: 0.00670737 <>_0.1925 : -140.57970426 -40.17082508j Residual Norm: 0.00716360 <>_0.1950 : -144.18507373 -67.58726874j Residual Norm: 0.00785976 <>_0.1975 : -121.64881035 -106.34456313j Residual Norm: 0.00881517 <>_0.2000 : -64.76126376 -112.34679951j Residual Norm: 0.00989490 <>_0.2025 : -33.57114032 -75.90318113j Residual Norm: 0.01078346 <>_0.2050 : -33.87491317 -45.36863026j Residual Norm: 0.01137341 <>_0.2075 : -42.32557907 -28.63965504j Residual Norm: 0.01206658 <>_0.2100 : -50.81779957 -19.83847614j Residual Norm: 0.01301822 <>_0.2125 : -57.98046042 -15.11674244j Residual Norm: 0.01413672 <>_0.2150 : -63.78167766 -12.59163355j Residual Norm: 0.01508366 <>_0.2175 : -68.59375601 -11.10658415j Residual Norm: 0.01594352 <>_0.2200 : -73.02060489 -10.50010513j Residual Norm: 0.01799115 <>_0.2225 : -76.69135855 -10.99133730j Residual Norm: 0.02147739 <>_0.2250 : -78.89303518 -11.47923159j Residual Norm: 0.02503543 <>_0.2275 : -81.34284424 -10.66163105j Residual Norm: 0.02682737 <>_0.2300 : -85.22873427 -10.18551158j Residual Norm: 0.02750685 <>_0.2325 : -89.83563811 -10.85489960j Residual Norm: 0.02828249 <>_0.2350 : -94.86552223 -12.77550247j Residual Norm: 0.02880201 <>_0.2375 : -100.22785233 -16.12279030j Residual Norm: 0.02753743 <>_0.2400 : -106.31287222 -21.38348135j Residual Norm: 0.02524183 <>_0.2425 : -113.05806158 -30.68973551j Residual Norm: 0.02560584 <>_0.2450 : -118.18176536 -47.37112726j Residual Norm: 0.02870001 <>_0.2475 : -111.53233268 -75.36761122j Residual Norm: 0.03254847 <>_0.2500 : -74.58634090 -94.41904504j Residual Norm: 0.03716626 <>_0.1000 : -193.40434056 -2.19307657j Residual Norm: 0.00354119 <>_0.1025 : -194.63527065 -2.31770223j Residual Norm: 0.00354571 <>_0.1050 : -195.93640478 -2.45315032j Residual Norm: 0.00355204 <>_0.1075 : -197.31386754 -2.60138433j Residual Norm: 0.00356050 <>_0.1100 : -198.77486044 -2.76499978j Residual Norm: 0.00357153 <>_0.1125 : -200.32797550 -2.94754820j Residual Norm: 0.00358568 <>_0.1150 : -201.98363733 -3.15409460j Residual Norm: 0.00360366 <>_0.1175 : -203.75472714 -3.39222775j Residual Norm: 0.00362639 <>_0.1200 : -205.65743177 -3.67400031j Residual Norm: 0.00365511 <>_0.1225 : -207.71221323 -4.01989782j Residual Norm: 0.00369146 <>_0.1250 : -209.94398859 -4.46749926j Residual Norm: 0.00373744 <>_0.1275 : -212.37666446 -5.09133722j Residual Norm: 0.00379487 <>_0.1300 : -214.99801254 -6.04688437j Residual Norm: 0.00386262 <>_0.1325 : -217.58723418 -7.62156841j Residual Norm: 0.00392671 <>_0.1350 : -219.21616550 -9.83216099j Residual Norm: 0.00394197 <>_0.1375 : -219.33689858 -10.68901878j Residual Norm: 0.00386302 <>_0.1400 : -220.84040939 -9.49404977j Residual Norm: 0.00375606 <>_0.1425 : -224.18847653 -8.66907799j Residual Norm: 0.00371077 <>_0.1450 : -228.27048384 -8.65952173j Residual Norm: 0.00373157 <>_0.1475 : -232.77325820 -9.24061151j Residual Norm: 0.00379471 <>_0.1500 : -237.73319429 -10.35023355j Residual Norm: 0.00388585 <>_0.1525 : -243.27309706 -12.13487107j Residual Norm: 0.00400015 <>_0.1550 : -249.49580222 -15.02817888j Residual Norm: 0.00413618 <>_0.1575 : -256.19088919 -20.00210107j Residual Norm: 0.00428890 <>_0.1600 : -261.53137716 -28.67746450j Residual Norm: 0.00443780 <>_0.1625 : -259.50639090 -39.42203724j Residual Norm: 0.00453378 <>_0.1650 : -251.47333143 -39.63380371j Residual Norm: 0.00452503 <>_0.1675 : -253.23939671 -32.13438448j Residual Norm: 0.00444883 <>_0.1700 : -262.56138485 -28.50145822j Residual Norm: 0.00444713 <>_0.1725 : -274.08086760 -29.60327808j Residual Norm: 0.00469464 <>_0.1750 : -285.34182788 -34.60406366j Residual Norm: 0.00540525 <>_0.1775 : -294.30378049 -40.46563439j Residual Norm: 0.00654591 <>_0.1800 : -305.70562284 -43.55522683j Residual Norm: 0.00743612 <>_0.1825 : -323.63860756 -49.10065512j Residual Norm: 0.00788628 <>_0.1850 : -346.52526927 -60.74455056j Residual Norm: 0.00822416 <>_0.1875 : -374.44033653 -80.59819555j Residual Norm: 0.00825844 <>_0.1900 : -409.29958625 -114.85785053j Residual Norm: 0.00799523 <>_0.1925 : -448.40592021 -178.97122587j Residual Norm: 0.00797927 <>_0.1950 : -467.25194479 -299.99043245j Residual Norm: 0.00839247 <>_0.1975 : -373.78944290 -474.98530894j Residual Norm: 0.00953307 <>_0.2000 : -121.71007937 -514.09215587j Residual Norm: 0.01162573 <>_0.2025 : 28.66890504 -357.07583885j Residual Norm: 0.01397648 <>_0.2050 : 34.10642310 -215.61806624j Residual Norm: 0.01537934 <>_0.2075 : -3.42597498 -136.18350342j Residual Norm: 0.01623228 <>_0.2100 : -42.97399803 -94.67975088j Residual Norm: 0.01711809 <>_0.2125 : -76.61316234 -73.02706661j Residual Norm: 0.01795549 <>_0.2150 : -103.35877692 -61.88221857j Residual Norm: 0.01810524 <>_0.2175 : -125.19034094 -54.37334795j Residual Norm: 0.01767950 <>_0.2200 : -146.81723611 -49.63732634j Residual Norm: 0.01821131 <>_0.2225 : -168.23408196 -49.66136059j Residual Norm: 0.01912587 <>_0.2250 : -188.34664583 -54.05442867j Residual Norm: 0.01869889 <>_0.2275 : -208.02426235 -63.40872011j Residual Norm: 0.01733107 <>_0.2300 : -222.77045990 -81.78683544j Residual Norm: 0.01729730 <>_0.2325 : -221.07384195 -99.12785135j Residual Norm: 0.01962609 <>_0.2350 : -221.17118714 -96.72308618j Residual Norm: 0.02386787 <>_0.2375 : -240.63681756 -95.35659861j Residual Norm: 0.02632632 <>_0.2400 : -271.07359334 -107.40982144j Residual Norm: 0.02577772 <>_0.2425 : -309.06537417 -141.66347694j Residual Norm: 0.02612269 <>_0.2450 : -341.91914132 -216.32289445j Residual Norm: 0.02850956 <>_0.2475 : -317.67140893 -347.01333135j Residual Norm: 0.03234506 <>_0.2500 : -153.09780727 -437.80077902j Residual Norm: 0.03739201 * Info * Processing 31 Fock builds... * Info * 119 gerade trial vectors in reduced space * Info * 123 ungerade trial vectors in reduced space * Info * 127.87 MB of memory used for subspace procedure on the master node * Info * 111.31 GB of memory available for the solver on the master node *** Iteration: 5 * Residuals (Max,Min): 2.18e-02 and 5.21e-04 Operator: electric dipole (xyz) <>_0.1000 : -281.44466186 -10.38310079j Residual Norm: 0.00057699 <>_0.1025 : -287.34040000 -11.74016624j Residual Norm: 0.00058492 <>_0.1050 : -294.00698007 -13.39713955j Residual Norm: 0.00059336 <>_0.1075 : -301.61158005 -15.45384032j Residual Norm: 0.00060232 <>_0.1100 : -310.37423439 -18.05548641j Residual Norm: 0.00061183 <>_0.1125 : -320.58947482 -21.41971843j Residual Norm: 0.00062188 <>_0.1150 : -332.65838641 -25.88412333j Residual Norm: 0.00063249 <>_0.1175 : -347.13583790 -31.99370462j Residual Norm: 0.00064363 <>_0.1200 : -364.79713058 -40.67043284j Residual Norm: 0.00065529 <>_0.1225 : -386.71697457 -53.56143491j Residual Norm: 0.00066745 <>_0.1250 : -414.28977989 -73.79871300j Residual Norm: 0.00068005 <>_0.1275 : -448.80652771 -107.74183126j Residual Norm: 0.00069304 <>_0.1300 : -488.68145949 -168.90603335j Residual Norm: 0.00070629 <>_0.1325 : -515.61980498 -283.57603709j Residual Norm: 0.00071956 <>_0.1350 : -449.86384447 -465.07916024j Residual Norm: 0.00073221 <>_0.1375 : -201.16038945 -558.38883014j Residual Norm: 0.00074332 <>_0.1400 : 3.39718396 -414.10869266j Residual Norm: 0.00075421 <>_0.1425 : 30.01749065 -247.59613512j Residual Norm: 0.00076566 <>_0.1450 : -5.94501964 -151.77101302j Residual Norm: 0.00077665 <>_0.1475 : -47.04830187 -101.16479466j Residual Norm: 0.00078668 <>_0.1500 : -82.35444760 -73.23433176j Residual Norm: 0.00079576 <>_0.1525 : -111.74611660 -57.03427840j Residual Norm: 0.00080436 <>_0.1550 : -136.77131758 -47.44407823j Residual Norm: 0.00081364 <>_0.1575 : -158.90776149 -42.00024741j Residual Norm: 0.00082634 <>_0.1600 : -179.32738616 -39.53665920j Residual Norm: 0.00084852 <>_0.1625 : -198.91362216 -39.52499980j Residual Norm: 0.00088767 <>_0.1650 : -218.65889792 -41.69383149j Residual Norm: 0.00092939 <>_0.1675 : -239.94339750 -46.70665976j Residual Norm: 0.00096067 <>_0.1700 : -263.82709526 -56.30883015j Residual Norm: 0.00100025 <>_0.1725 : -291.29783040 -73.68880462j Residual Norm: 0.00106027 <>_0.1750 : -322.34443730 -105.61747905j Residual Norm: 0.00115640 <>_0.1775 : -350.57535186 -165.89300789j Residual Norm: 0.00131355 <>_0.1800 : -341.92028197 -272.25051325j Residual Norm: 0.00150165 <>_0.1825 : -217.06085439 -370.80555776j Residual Norm: 0.00168399 <>_0.1850 : -60.73323764 -311.46213508j Residual Norm: 0.00179592 <>_0.1875 : -25.20986267 -198.00099108j Residual Norm: 0.00170625 <>_0.1900 : -48.83267568 -127.97270050j Residual Norm: 0.00161264 <>_0.1925 : -82.32305096 -94.69383803j Residual Norm: 0.00170225 <>_0.1950 : -111.67356413 -84.36385715j Residual Norm: 0.00206862 <>_0.1975 : -128.83181905 -88.93436335j Residual Norm: 0.00307856 <>_0.2000 : -128.07071312 -93.63581691j Residual Norm: 0.00457649 <>_0.2025 : -120.98225601 -82.04006586j Residual Norm: 0.00547134 <>_0.2050 : -128.48274087 -61.82314158j Residual Norm: 0.00569511 <>_0.2075 : -146.03659920 -49.53058637j Residual Norm: 0.00574982 <>_0.2100 : -165.04153066 -45.63474651j Residual Norm: 0.00584898 <>_0.2125 : -182.01407556 -48.45085169j Residual Norm: 0.00593851 <>_0.2150 : -192.65774701 -54.63406737j Residual Norm: 0.00575568 <>_0.2175 : -200.29817973 -55.05594039j Residual Norm: 0.00524516 <>_0.2200 : -215.18903096 -54.63962859j Residual Norm: 0.00500600 <>_0.2225 : -232.91224915 -61.10471932j Residual Norm: 0.00525469 <>_0.2250 : -249.15918864 -71.45131279j Residual Norm: 0.00546020 <>_0.2275 : -268.87462775 -86.74941357j Residual Norm: 0.00546914 <>_0.2300 : -285.10745982 -117.16737308j Residual Norm: 0.00577601 <>_0.2325 : -280.02847893 -150.72489318j Residual Norm: 0.00656130 <>_0.2350 : -275.68598421 -166.14064468j Residual Norm: 0.00786618 <>_0.2375 : -289.47567369 -194.89103783j Residual Norm: 0.00914988 <>_0.2400 : -288.46814164 -267.29922280j Residual Norm: 0.01004568 <>_0.2425 : -195.89339416 -346.53040865j Residual Norm: 0.01143093 <>_0.2450 : -71.04965698 -299.88362450j Residual Norm: 0.01361734 <>_0.2475 : -48.35571706 -210.77035084j Residual Norm: 0.01658411 <>_0.2500 : -69.34116877 -166.43626617j Residual Norm: 0.02028734 <>_0.1000 : -84.97946787 -0.55944425j Residual Norm: 0.00056551 <>_0.1025 : -85.29377337 -0.59582998j Residual Norm: 0.00057645 <>_0.1050 : -85.62861198 -0.63666124j Residual Norm: 0.00058803 <>_0.1075 : -85.98648130 -0.68308127j Residual Norm: 0.00060029 <>_0.1100 : -86.37049237 -0.73669835j Residual Norm: 0.00061322 <>_0.1125 : -86.78459429 -0.79985106j Residual Norm: 0.00062680 <>_0.1150 : -87.23390210 -0.87607165j Residual Norm: 0.00064094 <>_0.1175 : -87.72517434 -0.97093468j Residual Norm: 0.00065550 <>_0.1200 : -88.26748145 -1.09369594j Residual Norm: 0.00067017 <>_0.1225 : -88.87299569 -1.26065018j Residual Norm: 0.00068439 <>_0.1250 : -89.55721202 -1.50244732j Residual Norm: 0.00069715 <>_0.1275 : -90.33485805 -1.88085864j Residual Norm: 0.00070667 <>_0.1300 : -91.19294496 -2.52646716j Residual Norm: 0.00070998 <>_0.1325 : -91.95644321 -3.69130736j Residual Norm: 0.00070267 <>_0.1350 : -91.85968957 -5.49051702j Residual Norm: 0.00068113 <>_0.1375 : -90.08843282 -6.41366370j Residual Norm: 0.00065861 <>_0.1400 : -88.85867513 -5.13148481j Residual Norm: 0.00067029 <>_0.1425 : -89.35117169 -3.71226394j Residual Norm: 0.00071380 <>_0.1450 : -90.48545125 -2.99086330j Residual Norm: 0.00077212 <>_0.1475 : -91.75338993 -2.73832393j Residual Norm: 0.00083593 <>_0.1500 : -93.07770034 -2.77404314j Residual Norm: 0.00090088 <>_0.1525 : -94.48345031 -3.05128388j Residual Norm: 0.00096497 <>_0.1550 : -96.00310410 -3.63416717j Residual Norm: 0.00102569 <>_0.1575 : -97.59276948 -4.73392852j Residual Norm: 0.00107679 <>_0.1600 : -98.81801622 -6.72388594j Residual Norm: 0.00110503 <>_0.1625 : -98.24246553 -9.19719303j Residual Norm: 0.00109275 <>_0.1650 : -96.20083542 -9.12898494j Residual Norm: 0.00104102 <>_0.1675 : -96.45922571 -7.18518809j Residual Norm: 0.00099572 <>_0.1700 : -98.47738607 -6.07464182j Residual Norm: 0.00100821 <>_0.1725 : -101.03888412 -5.90611593j Residual Norm: 0.00108523 <>_0.1750 : -103.84452823 -6.40713775j Residual Norm: 0.00121979 <>_0.1775 : -106.85699675 -7.44879380j Residual Norm: 0.00142241 <>_0.1800 : -110.17604187 -9.04400742j Residual Norm: 0.00164035 <>_0.1825 : -113.72987615 -11.24419156j Residual Norm: 0.00175627 <>_0.1850 : -118.08744785 -13.81221205j Residual Norm: 0.00174668 <>_0.1875 : -124.20332077 -17.95602427j Residual Norm: 0.00172484 <>_0.1900 : -132.01228026 -25.67287174j Residual Norm: 0.00177967 <>_0.1925 : -140.56635716 -40.28792004j Residual Norm: 0.00194862 <>_0.1950 : -144.03422630 -67.77273671j Residual Norm: 0.00221907 <>_0.1975 : -121.26164911 -106.33794968j Residual Norm: 0.00258767 <>_0.2000 : -64.50301988 -112.06456033j Residual Norm: 0.00297377 <>_0.2025 : -33.50928784 -75.48730816j Residual Norm: 0.00328966 <>_0.2050 : -34.07637201 -45.03359116j Residual Norm: 0.00357800 <>_0.2075 : -42.60604793 -28.47648334j Residual Norm: 0.00394971 <>_0.2100 : -51.09779145 -19.79759685j Residual Norm: 0.00443553 <>_0.2125 : -58.23331174 -15.17546570j Residual Norm: 0.00499177 <>_0.2150 : -63.96579746 -12.72044597j Residual Norm: 0.00543757 <>_0.2175 : -68.72878905 -11.25293457j Residual Norm: 0.00582830 <>_0.2200 : -73.10647154 -10.71228735j Residual Norm: 0.00673857 <>_0.2225 : -76.56757304 -11.21305842j Residual Norm: 0.00808997 <>_0.2250 : -78.71167505 -11.33041959j Residual Norm: 0.00921218 <>_0.2275 : -81.58330608 -10.44483706j Residual Norm: 0.00985563 <>_0.2300 : -85.67765074 -10.26960028j Residual Norm: 0.01062164 <>_0.2325 : -90.25760468 -11.31577708j Residual Norm: 0.01178382 <>_0.2350 : -94.91540777 -13.55420111j Residual Norm: 0.01263040 <>_0.2375 : -99.89088091 -16.69470263j Residual Norm: 0.01182524 <>_0.2400 : -106.12150483 -21.95168337j Residual Norm: 0.01060383 <>_0.2425 : -112.65538390 -31.88159724j Residual Norm: 0.01093640 <>_0.2450 : -116.12448023 -49.55622529j Residual Norm: 0.01301310 <>_0.2475 : -104.43527830 -74.69962655j Residual Norm: 0.01671657 <>_0.2500 : -73.09705066 -82.77896810j Residual Norm: 0.02181499 <>_0.1000 : -193.40554621 -2.19317922j Residual Norm: 0.00052105 <>_0.1025 : -194.63653465 -2.31781801j Residual Norm: 0.00052498 <>_0.1050 : -195.93773459 -2.45328194j Residual Norm: 0.00052928 <>_0.1075 : -197.31527211 -2.60153536j Residual Norm: 0.00053399 <>_0.1100 : -198.77635067 -2.76517510j Residual Norm: 0.00053914 <>_0.1125 : -200.32956485 -2.94775470j Residual Norm: 0.00054477 <>_0.1150 : -201.98534273 -3.15434239j Residual Norm: 0.00055090 <>_0.1175 : -203.75657023 -3.39253248j Residual Norm: 0.00055757 <>_0.1200 : -205.65944050 -3.67438769j Residual Norm: 0.00056480 <>_0.1225 : -207.71442332 -4.02041313j Residual Norm: 0.00057264 <>_0.1250 : -209.94644150 -4.46822866j Residual Norm: 0.00058115 <>_0.1275 : -212.37938510 -5.09245720j Residual Norm: 0.00059057 <>_0.1300 : -215.00088487 -6.04876194j Residual Norm: 0.00060166 <>_0.1325 : -217.58944601 -7.62473940j Residual Norm: 0.00061669 <>_0.1350 : -219.21542555 -9.83538200j Residual Norm: 0.00064049 <>_0.1375 : -219.33562054 -10.68757240j Residual Norm: 0.00067589 <>_0.1400 : -220.84334659 -9.49156773j Residual Norm: 0.00071383 <>_0.1425 : -224.19342256 -8.66830116j Residual Norm: 0.00074503 <>_0.1450 : -228.27624776 -8.66011995j Residual Norm: 0.00077295 <>_0.1475 : -232.77977302 -9.24234344j Residual Norm: 0.00080228 <>_0.1500 : -237.74070173 -10.35329705j Residual Norm: 0.00083515 <>_0.1525 : -243.28190068 -12.14000458j Residual Norm: 0.00087224 <>_0.1550 : -249.50593828 -15.03710351j Residual Norm: 0.00091279 <>_0.1575 : -256.20058942 -20.01841488j Residual Norm: 0.00095313 <>_0.1600 : -261.53088940 -28.70498788j Residual Norm: 0.00098338 <>_0.1625 : -259.47729888 -39.44122702j Residual Norm: 0.00098529 <>_0.1650 : -251.45202097 -39.61446807j Residual Norm: 0.00094550 <>_0.1675 : -253.24756424 -32.11623396j Residual Norm: 0.00088610 <>_0.1700 : -262.57854074 -28.49762304j Residual Norm: 0.00085976 <>_0.1725 : -274.09516829 -29.61114257j Residual Norm: 0.00092189 <>_0.1750 : -285.33847437 -34.60932386j Residual Norm: 0.00114377 <>_0.1775 : -294.31516681 -40.41947883j Residual Norm: 0.00152691 <>_0.1800 : -305.81244141 -43.53119556j Residual Norm: 0.00186004 <>_0.1825 : -323.75395723 -49.18172159j Residual Norm: 0.00205404 <>_0.1850 : -346.55343468 -60.84712733j Residual Norm: 0.00218039 <>_0.1875 : -374.54648908 -80.59755077j Residual Norm: 0.00219625 <>_0.1900 : -409.62665126 -115.02726024j Residual Norm: 0.00216444 <>_0.1925 : -448.78000435 -179.56108451j Residual Norm: 0.00221664 <>_0.1950 : -467.30188105 -301.24507785j Residual Norm: 0.00239372 <>_0.1975 : -372.56336645 -476.83246608j Residual Norm: 0.00280410 <>_0.2000 : -117.94539366 -514.65015595j Residual Norm: 0.00347491 <>_0.2025 : 31.45795038 -353.39894140j Residual Norm: 0.00415901 <>_0.2050 : 33.19918880 -211.97077641j Residual Norm: 0.00464938 <>_0.2075 : -5.50988502 -134.30056632j Residual Norm: 0.00508256 <>_0.2100 : -45.12090156 -94.00720271j Residual Norm: 0.00556494 <>_0.2125 : -78.50521942 -73.21631320j Residual Norm: 0.00603044 <>_0.2150 : -104.65130785 -62.57221221j Residual Norm: 0.00619491 <>_0.2175 : -126.10234494 -54.97830517j Residual Norm: 0.00609792 <>_0.2200 : -147.71628309 -50.32953114j Residual Norm: 0.00637278 <>_0.2225 : -168.90519936 -50.58562568j Residual Norm: 0.00682923 <>_0.2250 : -188.79385636 -54.79033289j Residual Norm: 0.00699513 <>_0.2275 : -208.81224442 -64.19182389j Residual Norm: 0.00717763 <>_0.2300 : -223.66561727 -83.11266462j Residual Norm: 0.00780155 <>_0.2325 : -221.95624438 -101.06653335j Residual Norm: 0.00923647 <>_0.2350 : -221.17579189 -100.14300251j Residual Norm: 0.01126831 <>_0.2375 : -238.70460746 -97.98113189j Residual Norm: 0.01167934 <>_0.2400 : -270.14355168 -109.86699899j Residual Norm: 0.01095748 <>_0.2425 : -307.46806045 -147.70346012j Residual Norm: 0.01132360 <>_0.2450 : -331.74859831 -227.60855409j Residual Norm: 0.01310666 <>_0.2475 : -283.49216960 -345.03291468j Residual Norm: 0.01614668 <>_0.2500 : -142.89113570 -385.86573532j Residual Norm: 0.02012235 * Info * Processing 32 Fock builds... * Info * 151 gerade trial vectors in reduced space * Info * 155 ungerade trial vectors in reduced space * Info * 139.08 MB of memory used for subspace procedure on the master node * Info * 111.34 GB of memory available for the solver on the master node *** Iteration: 6 * Residuals (Max,Min): 1.17e-02 and 7.29e-05 Operator: electric dipole (xyz) <>_0.1000 : -281.44479870 -10.38313824j Residual Norm: 0.00007641 <>_0.1025 : -287.34055815 -11.74021314j Residual Norm: 0.00007772 <>_0.1050 : -294.00716479 -13.39719916j Residual Norm: 0.00007914 <>_0.1075 : -301.61179834 -15.45391741j Residual Norm: 0.00008070 <>_0.1100 : -310.37449573 -18.05558811j Residual Norm: 0.00008240 <>_0.1125 : -320.58979220 -21.41985577j Residual Norm: 0.00008426 <>_0.1150 : -332.65877798 -25.88431395j Residual Norm: 0.00008627 <>_0.1175 : -347.13632932 -31.99397803j Residual Norm: 0.00008846 <>_0.1200 : -364.79775809 -40.67084085j Residual Norm: 0.00009082 <>_0.1225 : -386.71778782 -53.56207389j Residual Norm: 0.00009338 <>_0.1250 : -414.29083701 -73.79977406j Residual Norm: 0.00009613 <>_0.1275 : -448.80784627 -107.74371727j Residual Norm: 0.00009909 <>_0.1300 : -488.68274473 -168.90960666j Residual Norm: 0.00010228 <>_0.1325 : -515.61920823 -283.58270386j Residual Norm: 0.00010577 <>_0.1350 : -449.85552850 -465.08698639j Residual Norm: 0.00010981 <>_0.1375 : -201.14661962 -558.38525975j Residual Norm: 0.00011461 <>_0.1400 : 3.40122920 -414.09825093j Residual Norm: 0.00011942 <>_0.1425 : 30.01563376 -247.58927981j Residual Norm: 0.00012395 <>_0.1450 : -5.94778182 -151.76736218j Residual Norm: 0.00012862 <>_0.1475 : -47.05078659 -101.16279819j Residual Norm: 0.00013361 <>_0.1500 : -82.35654744 -73.23317902j Residual Norm: 0.00013897 <>_0.1525 : -111.74791483 -57.03359185j Residual Norm: 0.00014474 <>_0.1550 : -136.77291041 -47.44367823j Residual Norm: 0.00015104 <>_0.1575 : -158.90923176 -42.00004797j Residual Norm: 0.00015808 <>_0.1600 : -179.32880771 -39.53662239j Residual Norm: 0.00016629 <>_0.1625 : -198.91508650 -39.52511491j Residual Norm: 0.00017601 <>_0.1650 : -218.66055437 -41.69418417j Residual Norm: 0.00018599 <>_0.1675 : -239.94533089 -46.70747608j Residual Norm: 0.00019581 <>_0.1700 : -263.82938644 -56.31042625j Residual Norm: 0.00020725 <>_0.1725 : -291.30060474 -73.69186789j Residual Norm: 0.00022174 <>_0.1750 : -322.34761420 -105.62383278j Residual Norm: 0.00024300 <>_0.1775 : -350.57562678 -165.90790282j Residual Norm: 0.00027851 <>_0.1800 : -341.89604320 -272.27289473j Residual Norm: 0.00032286 <>_0.1825 : -217.01496782 -370.77685299j Residual Norm: 0.00036715 <>_0.1850 : -60.75082756 -311.42467257j Residual Norm: 0.00039940 <>_0.1875 : -25.22372404 -197.99240652j Residual Norm: 0.00039200 <>_0.1900 : -48.84615811 -127.96553305j Residual Norm: 0.00038452 <>_0.1925 : -82.33924368 -94.69138788j Residual Norm: 0.00041853 <>_0.1950 : -111.69553592 -84.36680565j Residual Norm: 0.00052032 <>_0.1975 : -128.87307118 -88.96944690j Residual Norm: 0.00077329 <>_0.2000 : -128.00268797 -93.75124840j Residual Norm: 0.00112021 <>_0.2025 : -120.83965759 -81.94449966j Residual Norm: 0.00130126 <>_0.2050 : -128.51795118 -61.68573694j Residual Norm: 0.00132606 <>_0.2075 : -146.13876258 -49.47562532j Residual Norm: 0.00132705 <>_0.2100 : -165.14862490 -45.65302876j Residual Norm: 0.00136017 <>_0.2125 : -182.08383731 -48.53758446j Residual Norm: 0.00141880 <>_0.2150 : -192.63326195 -54.72542427j Residual Norm: 0.00143721 <>_0.2175 : -200.26707250 -55.07720814j Residual Norm: 0.00136741 <>_0.2200 : -215.17922557 -54.67854069j Residual Norm: 0.00134053 <>_0.2225 : -232.83835526 -61.14030981j Residual Norm: 0.00148178 <>_0.2250 : -249.11952436 -71.36177761j Residual Norm: 0.00168205 <>_0.2275 : -268.98723140 -86.73034870j Residual Norm: 0.00179994 <>_0.2300 : -285.16593877 -117.32584539j Residual Norm: 0.00198136 <>_0.2325 : -279.90656868 -150.87269304j Residual Norm: 0.00242630 <>_0.2350 : -275.54018324 -166.21180711j Residual Norm: 0.00317173 <>_0.2375 : -289.37830819 -195.15826169j Residual Norm: 0.00397078 <>_0.2400 : -287.20530960 -268.01374082j Residual Norm: 0.00481172 <>_0.2425 : -193.06040096 -344.01907285j Residual Norm: 0.00596522 <>_0.2450 : -73.41232739 -294.84000766j Residual Norm: 0.00751642 <>_0.2475 : -54.39962336 -209.83650014j Residual Norm: 0.00929219 <>_0.2500 : -74.79234133 -170.67126659j Residual Norm: 0.01134967 <>_0.1000 : -84.97947704 -0.55944564j Residual Norm: 0.00007293 <>_0.1025 : -85.29378333 -0.59583159j Residual Norm: 0.00007450 <>_0.1050 : -85.62862287 -0.63666312j Residual Norm: 0.00007620 <>_0.1075 : -85.98649326 -0.68308349j Residual Norm: 0.00007803 <>_0.1100 : -86.37050560 -0.73670101j Residual Norm: 0.00008000 <>_0.1125 : -86.78460902 -0.79985430j Residual Norm: 0.00008209 <>_0.1150 : -87.23391864 -0.87607567j Residual Norm: 0.00008431 <>_0.1175 : -87.72519311 -0.97093980j Residual Norm: 0.00008665 <>_0.1200 : -88.26750297 -1.09370269j Residual Norm: 0.00008911 <>_0.1225 : -88.87302068 -1.26065948j Residual Norm: 0.00009166 <>_0.1250 : -89.55724133 -1.50246094j Residual Norm: 0.00009430 <>_0.1275 : -90.33489229 -1.88088012j Residual Norm: 0.00009701 <>_0.1300 : -91.19298235 -2.52650397j Residual Norm: 0.00009979 <>_0.1325 : -91.95646953 -3.69137150j Residual Norm: 0.00010268 <>_0.1350 : -91.85965940 -5.49059389j Residual Norm: 0.00010600 <>_0.1375 : -90.08836496 -6.41365934j Residual Norm: 0.00011107 <>_0.1400 : -88.85867931 -5.13143305j Residual Norm: 0.00011889 <>_0.1425 : -89.35122400 -3.71223835j Residual Norm: 0.00012751 <>_0.1450 : -90.48552003 -2.99086415j Residual Norm: 0.00013597 <>_0.1475 : -91.75346985 -2.73834444j Residual Norm: 0.00014434 <>_0.1500 : -93.07779427 -2.77408378j Residual Norm: 0.00015281 <>_0.1525 : -94.48356308 -3.05135318j Residual Norm: 0.00016144 <>_0.1550 : -96.00323831 -3.63428636j Residual Norm: 0.00016997 <>_0.1575 : -97.59290864 -4.73414253j Residual Norm: 0.00017746 <>_0.1600 : -98.81805589 -6.72425000j Residual Norm: 0.00018196 <>_0.1625 : -98.24218622 -9.19752402j Residual Norm: 0.00018093 <>_0.1650 : -96.20056356 -9.12893243j Residual Norm: 0.00017481 <>_0.1675 : -96.45922284 -7.18509963j Residual Norm: 0.00017052 <>_0.1700 : -98.47749841 -6.07465602j Residual Norm: 0.00017532 <>_0.1725 : -101.03905739 -5.90622134j Residual Norm: 0.00019063 <>_0.1750 : -103.84477657 -6.40733257j Residual Norm: 0.00021950 <>_0.1775 : -106.85743232 -7.44916536j Residual Norm: 0.00027086 <>_0.1800 : -110.17651876 -9.04498747j Residual Norm: 0.00032684 <>_0.1825 : -113.72968235 -11.24554373j Residual Norm: 0.00035419 <>_0.1850 : -118.08705723 -13.81327427j Residual Norm: 0.00034985 <>_0.1875 : -124.20336528 -17.95746120j Residual Norm: 0.00034312 <>_0.1900 : -132.01243233 -25.67596964j Residual Norm: 0.00035550 <>_0.1925 : -140.56465073 -40.29439643j Residual Norm: 0.00039633 <>_0.1950 : -144.02375015 -67.78192786j Residual Norm: 0.00046246 <>_0.1975 : -121.24112455 -106.33410924j Residual Norm: 0.00054760 <>_0.2000 : -64.48602274 -112.05068700j Residual Norm: 0.00062703 <>_0.2025 : -33.50395312 -75.45570282j Residual Norm: 0.00068879 <>_0.2050 : -34.09376834 -45.00851670j Residual Norm: 0.00075447 <>_0.2075 : -42.62980332 -28.46535288j Residual Norm: 0.00085304 <>_0.2100 : -51.12179006 -19.79666718j Residual Norm: 0.00099141 <>_0.2125 : -58.25509868 -15.18350943j Residual Norm: 0.00116245 <>_0.2150 : -63.98133819 -12.73483567j Residual Norm: 0.00132462 <>_0.2175 : -68.74044685 -11.26973662j Residual Norm: 0.00148762 <>_0.2200 : -73.11190882 -10.73758350j Residual Norm: 0.00180491 <>_0.2225 : -76.54791920 -11.23663732j Residual Norm: 0.00225486 <>_0.2250 : -78.69352755 -11.31241132j Residual Norm: 0.00260581 <>_0.2275 : -81.61044072 -10.42991319j Residual Norm: 0.00276888 <>_0.2300 : -85.71952460 -10.29440295j Residual Norm: 0.00297226 <>_0.2325 : -90.27520429 -11.38613575j Residual Norm: 0.00336267 <>_0.2350 : -94.86349847 -13.61865125j Residual Norm: 0.00382419 <>_0.2375 : -99.86394864 -16.70308126j Residual Norm: 0.00403720 <>_0.2400 : -106.12411867 -22.04700893j Residual Norm: 0.00421394 <>_0.2425 : -112.49283635 -32.09661409j Residual Norm: 0.00472898 <>_0.2450 : -115.45704061 -49.62640619j Residual Norm: 0.00587982 <>_0.2475 : -103.82304222 -73.11117926j Residual Norm: 0.00826852 <>_0.2500 : -76.03372475 -82.57340843j Residual Norm: 0.01168333 <>_0.1000 : -193.40557698 -2.19318255j Residual Norm: 0.00008582 <>_0.1025 : -194.63656733 -2.31782178j Residual Norm: 0.00008684 <>_0.1050 : -195.93776941 -2.45328623j Residual Norm: 0.00008795 <>_0.1075 : -197.31530937 -2.60154028j Residual Norm: 0.00008916 <>_0.1100 : -198.77639073 -2.76518079j Residual Norm: 0.00009048 <>_0.1125 : -200.32960814 -2.94776135j Residual Norm: 0.00009191 <>_0.1150 : -201.98538979 -3.15435029j Residual Norm: 0.00009347 <>_0.1175 : -203.75662173 -3.39254202j Residual Norm: 0.00009515 <>_0.1200 : -205.65949726 -3.67439951j Residual Norm: 0.00009697 <>_0.1225 : -207.71448640 -4.02042831j Residual Norm: 0.00009891 <>_0.1250 : -209.94651211 -4.46824923j Residual Norm: 0.00010094 <>_0.1275 : -212.37946406 -5.09248720j Residual Norm: 0.00010297 <>_0.1300 : -215.00096966 -6.04880968j Residual Norm: 0.00010480 <>_0.1325 : -217.58951756 -7.62481632j Residual Norm: 0.00010600 <>_0.1350 : -219.21543139 -9.83545410j Residual Norm: 0.00010628 <>_0.1375 : -219.33563176 -10.68752533j Residual Norm: 0.00010702 <>_0.1400 : -220.84348357 -9.49150580j Residual Norm: 0.00011057 <>_0.1425 : -224.19362355 -8.66829712j Residual Norm: 0.00011625 <>_0.1450 : -228.27648288 -8.66016526j Residual Norm: 0.00012263 <>_0.1475 : -232.78004493 -9.24243501j Residual Norm: 0.00012937 <>_0.1500 : -237.74102302 -10.35344816j Residual Norm: 0.00013652 <>_0.1525 : -243.28228660 -12.14025130j Residual Norm: 0.00014415 <>_0.1550 : -249.50639346 -15.03752581j Residual Norm: 0.00015215 <>_0.1575 : -256.20104172 -20.01917826j Residual Norm: 0.00015987 <>_0.1600 : -261.53092105 -28.70628048j Residual Norm: 0.00016561 <>_0.1625 : -259.47608341 -39.44225893j Residual Norm: 0.00016651 <>_0.1650 : -251.45099942 -39.61390491j Residual Norm: 0.00016128 <>_0.1675 : -253.24770144 -32.11563810j Residual Norm: 0.00015556 <>_0.1700 : -262.57903749 -28.49755763j Residual Norm: 0.00015973 <>_0.1725 : -274.09548022 -29.61149151j Residual Norm: 0.00018262 <>_0.1750 : -285.33787071 -34.60913346j Residual Norm: 0.00023298 <>_0.1775 : -294.31624175 -40.41589699j Residual Norm: 0.00030570 <>_0.1800 : -305.82023375 -43.52988601j Residual Norm: 0.00036464 <>_0.1825 : -323.76199874 -49.18821135j Residual Norm: 0.00040015 <>_0.1850 : -346.55546773 -60.85557265j Residual Norm: 0.00042356 <>_0.1875 : -374.55287424 -80.60134324j Residual Norm: 0.00041843 <>_0.1900 : -409.64426249 -115.04256137j Residual Norm: 0.00040389 <>_0.1925 : -448.79935725 -179.60339075j Residual Norm: 0.00041401 <>_0.1950 : -467.29959088 -301.33484330j Residual Norm: 0.00045646 <>_0.1975 : -372.45893453 -476.98215036j Residual Norm: 0.00055412 <>_0.2000 : -117.59587915 -514.65437740j Residual Norm: 0.00071260 <>_0.2025 : 31.63750311 -353.03067165j Residual Norm: 0.00087869 <>_0.2050 : 33.06625664 -211.66548482j Residual Norm: 0.00100662 <>_0.2075 : -5.72563642 -134.15490736j Residual Norm: 0.00112930 <>_0.2100 : -45.33887460 -93.96950814j Residual Norm: 0.00127409 <>_0.2125 : -78.69856181 -73.26263005j Residual Norm: 0.00142980 <>_0.2150 : -104.78261462 -62.66881380j Residual Norm: 0.00152696 <>_0.2175 : -126.19708467 -55.06692002j Residual Norm: 0.00155702 <>_0.2200 : -147.81099030 -50.43406956j Residual Norm: 0.00167791 <>_0.2225 : -168.97202514 -50.72158525j Residual Norm: 0.00186343 <>_0.2250 : -188.84429249 -54.91528126j Residual Norm: 0.00199384 <>_0.2275 : -208.89737096 -64.36627171j Residual Norm: 0.00215457 <>_0.2300 : -223.70211666 -83.41507471j Residual Norm: 0.00244938 <>_0.2325 : -221.80717574 -101.44731072j Residual Norm: 0.00294034 <>_0.2350 : -220.73929596 -100.37653933j Residual Norm: 0.00365485 <>_0.2375 : -238.51533706 -97.83614261j Residual Norm: 0.00409624 <>_0.2400 : -270.34992629 -110.19132742j Residual Norm: 0.00426336 <>_0.2425 : -307.16594761 -149.06000768j Residual Norm: 0.00471446 <>_0.2450 : -328.52749973 -229.39570251j Residual Norm: 0.00572520 <>_0.2475 : -277.74644520 -339.29871112j Residual Norm: 0.00750706 <>_0.2500 : -151.45856930 -381.41418477j Residual Norm: 0.00998069 * Info * Processing 32 Fock builds... * Info * 183 gerade trial vectors in reduced space * Info * 187 ungerade trial vectors in reduced space * Info * 150.28 MB of memory used for subspace procedure on the master node * Info * 111.26 GB of memory available for the solver on the master node *** Iteration: 7 * Residuals (Max,Min): 3.56e-03 and 1.35e-05 Operator: electric dipole (xyz) <>_0.1300 : -488.68276742 -168.90967281j Residual Norm: 0.00001347 <>_0.1325 : -515.61919551 -283.58282781j Residual Norm: 0.00001411 <>_0.1350 : -449.85537027 -465.08713323j Residual Norm: 0.00001488 <>_0.1375 : -201.14635166 -558.38519011j Residual Norm: 0.00001575 <>_0.1400 : 3.40130838 -414.09803950j Residual Norm: 0.00001657 <>_0.1425 : 30.01559149 -247.58913915j Residual Norm: 0.00001736 <>_0.1450 : -5.94784331 -151.76728730j Residual Norm: 0.00001822 <>_0.1475 : -47.05084266 -101.16275758j Residual Norm: 0.00001916 <>_0.1500 : -82.35659591 -73.23315605j Residual Norm: 0.00002016 <>_0.1525 : -111.74795754 -57.03357885j Residual Norm: 0.00002124 <>_0.1550 : -136.77294952 -47.44367164j Residual Norm: 0.00002239 <>_0.1575 : -158.90926923 -42.00004626j Residual Norm: 0.00002364 <>_0.1600 : -179.32884539 -39.53662518j Residual Norm: 0.00002506 <>_0.1625 : -198.91512673 -39.52512257j Residual Norm: 0.00002677 <>_0.1650 : -218.66060106 -41.69419955j Residual Norm: 0.00002864 <>_0.1675 : -239.94538693 -46.70750619j Residual Norm: 0.00003047 <>_0.1700 : -263.82945487 -56.31048219j Residual Norm: 0.00003250 <>_0.1725 : -291.30068959 -73.69197389j Residual Norm: 0.00003503 <>_0.1750 : -322.34771171 -105.62405298j Residual Norm: 0.00003879 <>_0.1775 : -350.57561680 -165.90842267j Residual Norm: 0.00004526 <>_0.1800 : -341.89514812 -272.27366390j Residual Norm: 0.00005368 <>_0.1825 : -217.01333148 -370.77574756j Residual Norm: 0.00006262 <>_0.1850 : -60.75151256 -311.42330179j Residual Norm: 0.00007047 <>_0.1875 : -25.22426219 -197.99204912j Residual Norm: 0.00007229 <>_0.1900 : -48.84674688 -127.96523542j Residual Norm: 0.00007388 <>_0.1925 : -82.33997375 -94.69130210j Residual Norm: 0.00008303 <>_0.1950 : -111.69655930 -84.36696861j Residual Norm: 0.00010638 <>_0.1975 : -128.87499161 -88.97112218j Residual Norm: 0.00016130 <>_0.2000 : -127.99964756 -93.75655664j Residual Norm: 0.00023411 <>_0.2025 : -120.83330295 -81.94046416j Residual Norm: 0.00027059 <>_0.2050 : -128.51934858 -61.67988061j Residual Norm: 0.00027448 <>_0.2075 : -146.14305189 -49.47337843j Residual Norm: 0.00027497 <>_0.2100 : -165.15304535 -45.65405536j Residual Norm: 0.00028499 <>_0.2125 : -182.08626256 -48.54165748j Residual Norm: 0.00030450 <>_0.2150 : -192.63103402 -54.72896791j Residual Norm: 0.00031962 <>_0.2175 : -200.26548152 -55.07685439j Residual Norm: 0.00031494 <>_0.2200 : -215.17908080 -54.67961606j Residual Norm: 0.00031204 <>_0.2225 : -232.83455024 -61.14075318j Residual Norm: 0.00033839 <>_0.2250 : -249.11962169 -71.35441025j Residual Norm: 0.00037621 <>_0.2275 : -268.99827762 -86.72934436j Residual Norm: 0.00040058 <>_0.2300 : -285.17401572 -117.33821465j Residual Norm: 0.00044359 <>_0.2325 : -279.90591252 -150.88800091j Residual Norm: 0.00055351 <>_0.2350 : -275.53870959 -166.24011779j Residual Norm: 0.00075271 <>_0.2375 : -289.34378048 -195.23496045j Residual Norm: 0.00098672 <>_0.2400 : -286.94649865 -268.09391553j Residual Norm: 0.00124338 <>_0.2425 : -192.66597082 -343.47506857j Residual Norm: 0.00159291 <>_0.2450 : -74.07520642 -294.06159931j Residual Norm: 0.00206622 <>_0.2475 : -55.55426905 -210.06129133j Residual Norm: 0.00261434 <>_0.2500 : -75.46859824 -171.90562732j Residual Norm: 0.00327116 <>_0.1325 : -91.95646991 -3.69137278j Residual Norm: 0.00001700 <>_0.1350 : -91.85965845 -5.49059533j Residual Norm: 0.00001738 <>_0.1375 : -90.08836322 -6.41365866j Residual Norm: 0.00001773 <>_0.1400 : -88.85867965 -5.13143119j Residual Norm: 0.00001820 <>_0.1425 : -89.35122568 -3.71223735j Residual Norm: 0.00001872 <>_0.1450 : -90.48552211 -2.99086397j Residual Norm: 0.00001938 <>_0.1475 : -91.75347217 -2.73834482j Residual Norm: 0.00002027 <>_0.1500 : -93.07779690 -2.77408470j Residual Norm: 0.00002137 <>_0.1525 : -94.48356616 -3.05135482j Residual Norm: 0.00002264 <>_0.1550 : -96.00324191 -3.63428921j Residual Norm: 0.00002403 <>_0.1575 : -97.59291240 -4.73414766j Residual Norm: 0.00002543 <>_0.1600 : -98.81805737 -6.72425870j Residual Norm: 0.00002656 <>_0.1625 : -98.24218030 -9.19753199j Residual Norm: 0.00002707 <>_0.1650 : -96.20055799 -9.12893148j Residual Norm: 0.00002684 <>_0.1675 : -96.45922382 -7.18509798j Residual Norm: 0.00002656 <>_0.1700 : -98.47750242 -6.07465695j Residual Norm: 0.00002720 <>_0.1725 : -101.03906340 -5.90622458j Residual Norm: 0.00002927 <>_0.1750 : -103.84478578 -6.40733807j Residual Norm: 0.00003386 <>_0.1775 : -106.85744992 -7.44917715j Residual Norm: 0.00004300 <>_0.1800 : -110.17653884 -9.04502342j Residual Norm: 0.00005313 <>_0.1825 : -113.72967659 -11.24559551j Residual Norm: 0.00005833 <>_0.1850 : -118.08704208 -13.81331647j Residual Norm: 0.00005816 <>_0.1875 : -124.20336402 -17.95751907j Residual Norm: 0.00005737 <>_0.1900 : -132.01242916 -25.67609484j Residual Norm: 0.00005975 <>_0.1925 : -140.56455361 -40.29465763j Residual Norm: 0.00006760 <>_0.1950 : -144.02323971 -67.78225785j Residual Norm: 0.00008084 <>_0.1975 : -121.24026140 -106.33368052j Residual Norm: 0.00009802 <>_0.2000 : -64.48572090 -112.04999284j Residual Norm: 0.00011324 <>_0.2025 : -33.50396225 -75.45463538j Residual Norm: 0.00012417 <>_0.2050 : -34.09452176 -45.00768310j Residual Norm: 0.00013604 <>_0.2075 : -42.63078616 -28.46503199j Residual Norm: 0.00015621 <>_0.2100 : -51.12279281 -19.79675820j Residual Norm: 0.00018712 <>_0.2125 : -58.25600610 -15.18400609j Residual Norm: 0.00022813 <>_0.2150 : -63.98194324 -12.73562518j Residual Norm: 0.00026931 <>_0.2175 : -68.74088119 -11.27067159j Residual Norm: 0.00030857 <>_0.2200 : -73.11193084 -10.73905199j Residual Norm: 0.00038531 <>_0.2225 : -76.54630630 -11.23788618j Residual Norm: 0.00050001 <>_0.2250 : -78.69214888 -11.31088681j Residual Norm: 0.00059120 <>_0.2275 : -81.61203005 -10.42865425j Residual Norm: 0.00062746 <>_0.2300 : -85.72196920 -10.29566766j Residual Norm: 0.00066517 <>_0.2325 : -90.27598903 -11.38991907j Residual Norm: 0.00074908 <>_0.2350 : -94.86111987 -13.62102515j Residual Norm: 0.00086351 <>_0.2375 : -99.86651070 -16.70498313j Residual Norm: 0.00093785 <>_0.2400 : -106.12465896 -22.06263105j Residual Norm: 0.00102279 <>_0.2425 : -112.46418089 -32.12024589j Residual Norm: 0.00121795 <>_0.2450 : -115.37498445 -49.59606453j Residual Norm: 0.00161617 <>_0.2475 : -103.92363145 -72.90797992j Residual Norm: 0.00243004 <>_0.2500 : -76.15834357 -83.03942503j Residual Norm: 0.00356332 <>_0.1250 : -209.94651374 -4.46824973j Residual Norm: 0.00001363 <>_0.1275 : -212.37946591 -5.09248792j Residual Norm: 0.00001402 <>_0.1300 : -215.00097168 -6.04881080j Residual Norm: 0.00001442 <>_0.1325 : -217.58951937 -7.62481811j Residual Norm: 0.00001477 <>_0.1350 : -219.21543192 -9.83545594j Residual Norm: 0.00001501 <>_0.1375 : -219.33563229 -10.68752493j Residual Norm: 0.00001519 <>_0.1400 : -220.84348649 -9.49150506j Residual Norm: 0.00001563 <>_0.1425 : -224.19362781 -8.66829747j Residual Norm: 0.00001639 <>_0.1450 : -228.27648797 -8.66016660j Residual Norm: 0.00001734 <>_0.1475 : -232.78005095 -9.24243738j Residual Norm: 0.00001838 <>_0.1500 : -237.74103027 -10.35345190j Residual Norm: 0.00001952 <>_0.1525 : -243.28229547 -12.14025732j Residual Norm: 0.00002077 <>_0.1550 : -249.50640407 -15.03753601j Residual Norm: 0.00002211 <>_0.1575 : -256.20105243 -20.01919658j Residual Norm: 0.00002350 <>_0.1600 : -261.53092215 -28.70631137j Residual Norm: 0.00002474 <>_0.1625 : -259.47605578 -39.44228396j Residual Norm: 0.00002547 <>_0.1650 : -251.45097738 -39.61389339j Residual Norm: 0.00002552 <>_0.1675 : -253.24770757 -32.11562794j Residual Norm: 0.00002560 <>_0.1700 : -262.57905224 -28.49756381j Residual Norm: 0.00002716 <>_0.1725 : -274.09548681 -29.61151385j Residual Norm: 0.00003168 <>_0.1750 : -285.33783946 -34.60914199j Residual Norm: 0.00004071 <>_0.1775 : -294.31625823 -40.41578756j Residual Norm: 0.00005326 <>_0.1800 : -305.82047794 -43.52985856j Residual Norm: 0.00006316 <>_0.1825 : -323.76222870 -49.18846958j Residual Norm: 0.00006887 <>_0.1850 : -346.55542958 -60.85589044j Residual Norm: 0.00007207 <>_0.1875 : -374.55294720 -80.60143593j Residual Norm: 0.00006963 <>_0.1900 : -409.64470992 -115.04300425j Residual Norm: 0.00006582 <>_0.1925 : -448.79980963 -179.60470866j Residual Norm: 0.00006741 <>_0.1950 : -467.29918297 -301.33760375j Residual Norm: 0.00007622 <>_0.1975 : -372.45529131 -476.98650214j Residual Norm: 0.00009814 <>_0.2000 : -117.58400591 -514.65413868j Residual Norm: 0.00013438 <>_0.2025 : 31.64348393 -353.01674475j Residual Norm: 0.00017266 <>_0.2050 : 33.06027196 -211.65394285j Residual Norm: 0.00020244 <>_0.2075 : -5.73490938 -134.14967032j Residual Norm: 0.00023144 <>_0.2100 : -45.34831859 -93.96872891j Residual Norm: 0.00026655 <>_0.2125 : -78.70696799 -73.26553770j Residual Norm: 0.00030606 <>_0.2150 : -104.78823730 -62.67383350j Residual Norm: 0.00033404 <>_0.2175 : -126.20155406 -55.07158565j Residual Norm: 0.00034656 <>_0.2200 : -147.81575108 -50.44031176j Residual Norm: 0.00038127 <>_0.2225 : -168.97485017 -50.73020294j Residual Norm: 0.00043183 <>_0.2250 : -188.84584441 -54.92356919j Residual Norm: 0.00046215 <>_0.2275 : -208.90020831 -64.37871280j Residual Norm: 0.00049860 <>_0.2300 : -223.69799412 -83.43632234j Residual Norm: 0.00057569 <>_0.2325 : -221.78442819 -101.46636727j Residual Norm: 0.00069927 <>_0.2350 : -220.70751182 -100.36803656j Residual Norm: 0.00087784 <>_0.2375 : -238.53189361 -97.81313182j Residual Norm: 0.00099748 <>_0.2400 : -270.39642757 -110.24559122j Residual Norm: 0.00104815 <>_0.2425 : -307.11606373 -149.24231046j Residual Norm: 0.00118202 <>_0.2450 : -328.05981874 -229.51375823j Residual Norm: 0.00150534 <>_0.2475 : -277.57745400 -338.33103106j Residual Norm: 0.00212629 <>_0.2500 : -152.02842889 -382.42574324j Residual Norm: 0.00301779 * Info * Processing 25 Fock builds... * Info * 208 gerade trial vectors in reduced space * Info * 212 ungerade trial vectors in reduced space * Info * 159.04 MB of memory used for subspace procedure on the master node * Info * 111.20 GB of memory available for the solver on the master node *** Iteration: 8 * Residuals (Max,Min): 8.70e-04 and 1.35e-05 Operator: electric dipole (xyz) <>_0.1950 : -111.69659567 -84.36697462j Residual Norm: 0.00001893 <>_0.1975 : -128.87506411 -88.97118574j Residual Norm: 0.00002928 <>_0.2000 : -127.99953098 -93.75675937j Residual Norm: 0.00004349 <>_0.2025 : -120.83306231 -81.94030964j Residual Norm: 0.00005164 <>_0.2050 : -128.51940688 -61.67966012j Residual Norm: 0.00005386 <>_0.2075 : -146.14322140 -49.47330212j Residual Norm: 0.00005544 <>_0.2100 : -165.15321601 -45.65411504j Residual Norm: 0.00005888 <>_0.2125 : -182.08633454 -48.54184578j Residual Norm: 0.00006414 <>_0.2150 : -192.63088842 -54.72910152j Residual Norm: 0.00006814 <>_0.2175 : -200.26540820 -55.07678732j Residual Norm: 0.00006745 <>_0.2200 : -215.17910567 -54.67964643j Residual Norm: 0.00006646 <>_0.2225 : -232.83440192 -61.14079121j Residual Norm: 0.00006989 <>_0.2250 : -249.11963385 -71.35411321j Residual Norm: 0.00007386 <>_0.2275 : -268.99876731 -86.72937649j Residual Norm: 0.00007710 <>_0.2300 : -285.17427582 -117.33891309j Residual Norm: 0.00008822 <>_0.2325 : -279.90560172 -150.88877910j Residual Norm: 0.00011604 <>_0.2350 : -275.53828404 -166.24141659j Residual Norm: 0.00016537 <>_0.2375 : -289.34137116 -195.23883329j Residual Norm: 0.00022394 <>_0.2400 : -286.93040843 -268.09674948j Residual Norm: 0.00028697 <>_0.2425 : -192.64557860 -343.43672240j Residual Norm: 0.00037518 <>_0.2450 : -74.12861162 -294.01648805j Residual Norm: 0.00050293 <>_0.2475 : -55.63145198 -210.09344806j Residual Norm: 0.00066646 <>_0.2500 : -75.49593848 -172.00591355j Residual Norm: 0.00086987 <>_0.2000 : -64.48572520 -112.04998184j Residual Norm: 0.00001934 <>_0.2025 : -33.50396115 -75.45461345j Residual Norm: 0.00002138 <>_0.2050 : -34.09454263 -45.00766275j Residual Norm: 0.00002329 <>_0.2075 : -42.63081545 -28.46502672j Residual Norm: 0.00002666 <>_0.2100 : -51.12282335 -19.79676727j Residual Norm: 0.00003228 <>_0.2125 : -58.25603198 -15.18403130j Residual Norm: 0.00004032 <>_0.2150 : -63.98195350 -12.73566098j Residual Norm: 0.00004877 <>_0.2175 : -68.74088279 -11.27070997j Residual Norm: 0.00005596 <>_0.2200 : -73.11191264 -10.73911122j Residual Norm: 0.00007030 <>_0.2225 : -76.54621193 -11.23792971j Residual Norm: 0.00009449 <>_0.2250 : -78.69206780 -11.31079707j Residual Norm: 0.00011688 <>_0.2275 : -81.61208578 -10.42857554j Residual Norm: 0.00012911 <>_0.2300 : -85.72205666 -10.29570073j Residual Norm: 0.00014105 <>_0.2325 : -90.27598523 -11.39004741j Residual Norm: 0.00016266 <>_0.2350 : -94.86099058 -13.62102550j Residual Norm: 0.00019228 <>_0.2375 : -99.86673571 -16.70500600j Residual Norm: 0.00021584 <>_0.2400 : -106.12466975 -22.06354408j Residual Norm: 0.00024335 <>_0.2425 : -112.46212668 -32.12143178j Residual Norm: 0.00029389 <>_0.2450 : -115.36980543 -49.59273942j Residual Norm: 0.00038273 <>_0.2475 : -103.93399129 -72.89461480j Residual Norm: 0.00055235 <>_0.2500 : -76.15963806 -83.07268530j Residual Norm: 0.00078150 <>_0.2000 : -117.58363723 -514.65418729j Residual Norm: 0.00002492 <>_0.2025 : 31.64370369 -353.01629473j Residual Norm: 0.00003266 <>_0.2050 : 33.06006499 -211.65355455j Residual Norm: 0.00003873 <>_0.2075 : -5.73524061 -134.14950501j Residual Norm: 0.00004470 <>_0.2100 : -45.34865931 -93.96873059j Residual Norm: 0.00005206 <>_0.2125 : -78.70726376 -73.26568644j Residual Norm: 0.00006065 <>_0.2150 : -104.78840779 -62.67405699j Residual Norm: 0.00006741 <>_0.2175 : -126.20168852 -55.07177893j Residual Norm: 0.00007106 <>_0.2200 : -147.81590639 -50.44058603j Residual Norm: 0.00007869 <>_0.2225 : -168.97490203 -50.73059743j Residual Norm: 0.00008896 <>_0.2250 : -188.84580586 -54.92394866j Residual Norm: 0.00009424 <>_0.2275 : -208.90018234 -64.37927804j Residual Norm: 0.00010184 <>_0.2300 : -223.69753693 -83.43727002j Residual Norm: 0.00011971 <>_0.2325 : -221.78292002 -101.46700213j Residual Norm: 0.00014855 <>_0.2350 : -220.70571630 -100.36681568j Residual Norm: 0.00019074 <>_0.2375 : -238.53334419 -97.81121052j Residual Norm: 0.00022050 <>_0.2400 : -270.39956223 -110.24865637j Residual Norm: 0.00023613 <>_0.2425 : -307.11239915 -149.25307125j Residual Norm: 0.00027357 <>_0.2450 : -328.02896207 -229.51654469j Residual Norm: 0.00035471 <>_0.2475 : -277.58182223 -338.26284732j Residual Norm: 0.00049594 <>_0.2500 : -152.04967468 -382.50755550j Residual Norm: 0.00068529 * Info * Processing 18 Fock builds... * Info * 226 gerade trial vectors in reduced space * Info * 230 ungerade trial vectors in reduced space * Info * 165.35 MB of memory used for subspace procedure on the master node * Info * 111.22 GB of memory available for the solver on the master node *** Iteration: 9 * Residuals (Max,Min): 1.81e-04 and 1.35e-05 Operator: electric dipole (xyz) <>_0.2325 : -279.90558374 -150.88880232j Residual Norm: 0.00002246 <>_0.2350 : -275.53827032 -166.24144947j Residual Norm: 0.00003219 <>_0.2375 : -289.34130254 -195.23899046j Residual Norm: 0.00004343 <>_0.2400 : -286.92969544 -268.09688698j Residual Norm: 0.00005511 <>_0.2425 : -192.64472200 -343.43483588j Residual Norm: 0.00007221 <>_0.2450 : -74.13158473 -294.01450066j Residual Norm: 0.00009840 <>_0.2475 : -55.63541540 -210.09591408j Residual Norm: 0.00013383 <>_0.2500 : -75.49613058 -172.01228199j Residual Norm: 0.00018098 <>_0.2250 : -78.69206530 -11.31079282j Residual Norm: 0.00002427 <>_0.2275 : -81.61208886 -10.42857230j Residual Norm: 0.00002660 <>_0.2300 : -85.72206089 -10.29570249j Residual Norm: 0.00002964 <>_0.2325 : -90.27598534 -11.39005371j Residual Norm: 0.00003566 <>_0.2350 : -94.86098436 -13.62102725j Residual Norm: 0.00004367 <>_0.2375 : -99.86674201 -16.70500922j Residual Norm: 0.00004892 <>_0.2400 : -106.12466173 -22.06358491j Residual Norm: 0.00005379 <>_0.2425 : -112.46201902 -32.12147778j Residual Norm: 0.00006417 <>_0.2450 : -115.36954830 -49.59256723j Residual Norm: 0.00008361 <>_0.2475 : -103.93440257 -72.89393389j Residual Norm: 0.00012274 <>_0.2500 : -76.15980801 -83.07382942j Residual Norm: 0.00018094 <>_0.2275 : -208.90017715 -64.37930131j Residual Norm: 0.00002153 <>_0.2300 : -223.69751198 -83.43730860j Residual Norm: 0.00002607 <>_0.2325 : -221.78284816 -101.46702638j Residual Norm: 0.00003310 <>_0.2350 : -220.70562847 -100.36675907j Residual Norm: 0.00004335 <>_0.2375 : -238.53338836 -97.81112036j Residual Norm: 0.00005031 <>_0.2400 : -270.39966717 -110.24877395j Residual Norm: 0.00005286 <>_0.2425 : -307.11218097 -149.25350964j Residual Norm: 0.00005995 <>_0.2450 : -328.02747323 -229.51657727j Residual Norm: 0.00007757 <>_0.2475 : -277.58174592 -338.25945489j Residual Norm: 0.00011050 <>_0.2500 : -152.05090214 -382.50972865j Residual Norm: 0.00015884 * Info * Processing 9 Fock builds... * Info * 235 gerade trial vectors in reduced space * Info * 239 ungerade trial vectors in reduced space * Info * 168.50 MB of memory used for subspace procedure on the master node * Info * 111.05 GB of memory available for the solver on the master node *** Iteration: 10 * Residuals (Max,Min): 9.98e-05 and 1.35e-05 Operator: electric dipole (xyz) <>_0.2475 : -55.63554261 -210.09602143j Residual Norm: 0.00002567 <>_0.2500 : -75.49609888 -172.01252335j Residual Norm: 0.00003470 <>_0.2475 : -103.93442130 -72.89390926j Residual Norm: 0.00002574 <>_0.2500 : -76.15979852 -83.07388013j Residual Norm: 0.00003763 <>_0.2475 : -277.58175252 -338.25932063j Residual Norm: 0.00002356 <>_0.2500 : -152.05089837 -382.50983481j Residual Norm: 0.00003326 * Info * Checkpoint written to file: tq-cpp_rsp.h5 * Info * Time spent in writing checkpoint file: 0.05 sec *** Complex response converged in 10 iterations. Time: 468.09 sec * Info * Response solution vectors written to file: tq-cpp.h5 Response Functions at Given Frequencies ======================================= Dipole Dipole Frequency Real Imaginary ----------------------------------------------------------- << x ; x >> 0.1000 -281.44479870 -10.38313824j << x ; y >> 0.1000 -11.33892195 -0.34806352j << x ; z >> 0.1000 5.25956286 -0.38154754j << y ; x >> 0.1000 -11.33892195 -0.34806352j << y ; y >> 0.1000 -84.97947704 -0.55944564j << y ; z >> 0.1000 42.80276226 0.73048395j << z ; x >> 0.1000 5.25956286 -0.38154754j << z ; y >> 0.1000 42.80276226 0.73048395j << z ; z >> 0.1000 -193.40557698 -2.19318255j Dipole Dipole Frequency Real Imaginary ----------------------------------------------------------- << x ; x >> 0.1025 -287.34055815 -11.74021314j << x ; y >> 0.1025 -11.53554579 -0.38260938j << x ; z >> 0.1025 5.03998018 -0.46709799j << y ; x >> 0.1025 -11.53554579 -0.38260938j << y ; y >> 0.1025 -85.29378333 -0.59583159j << y ; z >> 0.1025 43.21253518 0.76632817j << z ; x >> 0.1025 5.03998018 -0.46709799j << z ; y >> 0.1025 43.21253518 0.76632817j << z ; z >> 0.1025 -194.63656733 -2.31782178j Dipole Dipole Frequency Real Imaginary ----------------------------------------------------------- << x ; x >> 0.1050 -294.00716479 -13.39719916j << x ; y >> 0.1050 -11.75170786 -0.42376078j << x ; z >> 0.1050 4.77171293 -0.57567070j << y ; x >> 0.1050 -11.75170786 -0.42376078j << y ; y >> 0.1050 -85.62862287 -0.63666312j << y ; z >> 0.1050 43.64247325 0.80343801j << z ; x >> 0.1050 4.77171293 -0.57567070j << z ; y >> 0.1050 43.64247325 0.80343801j << z ; z >> 0.1050 -195.93776941 -2.45328623j Dipole Dipole Frequency Real Imaginary ----------------------------------------------------------- << x ; x >> 0.1075 -301.61179834 -15.45391741j << x ; y >> 0.1075 -11.99106294 -0.47371622j << x ; z >> 0.1075 4.44197415 -0.71543958j << y ; x >> 0.1075 -11.99106294 -0.47371622j << y ; y >> 0.1075 -85.98649326 -0.68308349j << y ; z >> 0.1075 44.09332719 0.84150917j << z ; x >> 0.1075 4.44197415 -0.71543958j << z ; y >> 0.1075 44.09332719 0.84150917j << z ; z >> 0.1075 -197.31530937 -2.60154028j Dipole Dipole Frequency Real Imaginary ----------------------------------------------------------- << x ; x >> 0.1100 -310.37449573 -18.05558811j << x ; y >> 0.1100 -12.25840373 -0.53573189j << x ; z >> 0.1100 4.03367674 -0.89841481j << y ; x >> 0.1100 -12.25840373 -0.53573189j << y ; y >> 0.1100 -86.37050560 -0.73670101j << y ; z >> 0.1100 44.56570671 0.87997390j << z ; x >> 0.1100 4.03367674 -0.89841481j << z ; y >> 0.1100 44.56570671 0.87997390j << z ; z >> 0.1100 -198.77639073 -2.76518079j Dipole Dipole Frequency Real Imaginary ----------------------------------------------------------- << x ; x >> 0.1125 -320.58979220 -21.41985577j << x ; y >> 0.1125 -12.56013805 -0.61480096j << x ; z >> 0.1125 3.52362549 -1.14277395j << y ; x >> 0.1125 -12.56013805 -0.61480096j << y ; y >> 0.1125 -86.78460902 -0.79985430j << y ; z >> 0.1125 45.05996382 0.91781433j << z ; x >> 0.1125 3.52362549 -1.14277395j << z ; y >> 0.1125 45.05996382 0.91781433j << z ; z >> 0.1125 -200.32960814 -2.94776135j Dipole Dipole Frequency Real Imaginary ----------------------------------------------------------- << x ; x >> 0.1150 -332.65877798 -25.88431395j << x ; y >> 0.1150 -12.90499578 -0.71889124j << x ; z >> 0.1150 2.87983168 -1.47699193j << y ; x >> 0.1150 -12.90499578 -0.71889124j << y ; y >> 0.1150 -87.23391864 -0.87607567j << y ; z >> 0.1150 45.57600962 0.95322329j << z ; x >> 0.1150 2.87983168 -1.47699193j << z ; y >> 0.1150 45.57600962 0.95322329j << z ; z >> 0.1150 -201.98538979 -3.15435029j Dipole Dipole Frequency Real Imaginary ----------------------------------------------------------- << x ; x >> 0.1175 -347.13632932 -31.99397803j << x ; y >> 0.1175 -13.30505010 -0.86131456j << x ; z >> 0.1175 2.05756080 -1.94750445j << y ; x >> 0.1175 -13.30505010 -0.86131456j << y ; y >> 0.1175 -87.72519311 -0.97093980j << y ; z >> 0.1175 46.11303429 0.98296204j << z ; x >> 0.1175 2.05756080 -1.94750445j << z ; y >> 0.1175 46.11303429 0.98296204j << z ; z >> 0.1175 -203.75662173 -3.39254202j Dipole Dipole Frequency Real Imaginary ----------------------------------------------------------- << x ; x >> 0.1200 -364.79775809 -40.67084085j << x ; y >> 0.1200 -13.77704196 -1.06552064j << x ; z >> 0.1200 0.99381828 -2.63369365j << y ; x >> 0.1200 -13.77704196 -1.06552064j << y ; y >> 0.1200 -88.26750297 -1.09370269j << y ; z >> 0.1200 46.66911109 1.00108289j << z ; x >> 0.1200 0.99381828 -2.63369365j << z ; y >> 0.1200 46.66911109 1.00108289j << z ; z >> 0.1200 -205.65949726 -3.67439951j Dipole Dipole Frequency Real Imaginary ----------------------------------------------------------- << x ; x >> 0.1225 -386.71778782 -53.56207389j << x ; y >> 0.1225 -14.34338131 -1.37539589j << x ; z >> 0.1225 -0.39884075 -3.67895068j << y ; x >> 0.1225 -14.34338131 -1.37539589j << y ; y >> 0.1225 -88.87302068 -1.26065948j << y ; z >> 0.1225 47.24077749 0.99624524j << z ; x >> 0.1225 -0.39884075 -3.67895068j << z ; y >> 0.1225 47.24077749 0.99624524j << z ; z >> 0.1225 -207.71448640 -4.02042831j Dipole Dipole Frequency Real Imaginary ----------------------------------------------------------- << x ; x >> 0.1250 -414.29083701 -73.79977406j << x ; y >> 0.1250 -15.02914763 -1.87872195j << x ; z >> 0.1250 -2.23188760 -5.35906945j << y ; x >> 0.1250 -15.02914763 -1.87872195j << y ; y >> 0.1250 -89.55724133 -1.50246094j << y ; z >> 0.1250 47.82328037 0.94574254j << z ; x >> 0.1250 -2.23188670 -5.35906812j << z ; y >> 0.1250 47.82328004 0.94574260j << z ; z >> 0.1250 -209.94651374 -4.46824973j Dipole Dipole Frequency Real Imaginary ----------------------------------------------------------- << x ; x >> 0.1275 -448.80784627 -107.74371727j << x ; y >> 0.1275 -15.83674340 -2.76241617j << x ; z >> 0.1275 -4.59523800 -8.24001834j << y ; x >> 0.1275 -15.83674340 -2.76241617j << y ; y >> 0.1275 -90.33489229 -1.88088012j << y ; z >> 0.1275 48.41505312 0.80162886j << z ; x >> 0.1275 -4.59523688 -8.24001585j << z ; y >> 0.1275 48.41505277 0.80162903j << z ; z >> 0.1275 -212.37946591 -5.09248792j Dipole Dipole Frequency Real Imaginary ----------------------------------------------------------- << x ; x >> 0.1300 -488.68276742 -168.90967281j << x ; y >> 0.1300 -16.60872091 -4.43007972j << x ; z >> 0.1300 -7.27641037 -13.52945035j << y ; x >> 0.1300 -16.60872210 -4.43008210j << y ; y >> 0.1300 -91.19298235 -2.52650397j << y ; z >> 0.1300 49.04397324 0.45990249j << z ; x >> 0.1300 -7.27641037 -13.52945035j << z ; y >> 0.1300 49.04397280 0.45990291j << z ; z >> 0.1300 -215.00097168 -6.04881080j Dipole Dipole Frequency Real Imaginary ----------------------------------------------------------- << x ; x >> 0.1325 -515.61919551 -283.58282781j << x ; y >> 0.1325 -16.39454724 -7.53452597j << x ; z >> 0.1325 -8.39078722 -23.49780287j << y ; x >> 0.1325 -16.39454724 -7.53452597j << y ; y >> 0.1325 -91.95646991 -3.69137278j << y ; z >> 0.1325 49.89359098 -0.27308934j << z ; x >> 0.1325 -8.39078722 -23.49780287j << z ; y >> 0.1325 49.89359098 -0.27308934j << z ; z >> 0.1325 -217.58951937 -7.62481811j Dipole Dipole Frequency Real Imaginary ----------------------------------------------------------- << x ; x >> 0.1350 -449.85537027 -465.08713323j << x ; y >> 0.1350 -12.09192275 -10.87276270j << x ; z >> 0.1350 -0.36408664 -38.37479942j << y ; x >> 0.1350 -12.09192275 -10.87276270j << y ; y >> 0.1350 -91.85965845 -5.49059533j << y ; z >> 0.1350 51.65783481 -1.37466067j << z ; x >> 0.1350 -0.36408664 -38.37479942j << z ; y >> 0.1350 51.65783481 -1.37466067j << z ; z >> 0.1350 -219.21543192 -9.83545594j Dipole Dipole Frequency Real Imaginary ----------------------------------------------------------- << x ; x >> 0.1375 -201.14635166 -558.38519011j << x ; y >> 0.1375 -5.87895216 -6.65794229j << x ; z >> 0.1375 21.96389955 -42.39395831j << y ; x >> 0.1375 -5.87895216 -6.65794229j << y ; y >> 0.1375 -90.08836322 -6.41365866j << y ; z >> 0.1375 54.68485322 -1.37422167j << z ; x >> 0.1375 21.96389955 -42.39395831j << z ; y >> 0.1375 54.68485322 -1.37422167j << z ; z >> 0.1375 -219.33563229 -10.68752493j Dipole Dipole Frequency Real Imaginary ----------------------------------------------------------- << x ; x >> 0.1400 3.40130838 -414.09803950j << x ; y >> 0.1400 -8.27748214 -1.14072739j << x ; z >> 0.1400 36.04283613 -28.60806832j << y ; x >> 0.1400 -8.27748214 -1.14072739j << y ; y >> 0.1400 -88.85867965 -5.13143119j << y ; z >> 0.1400 56.91307839 0.08891391j << z ; x >> 0.1400 36.04283613 -28.60806832j << z ; y >> 0.1400 56.91307839 0.08891391j << z ; z >> 0.1400 -220.84348649 -9.49150506j Dipole Dipole Frequency Real Imaginary ----------------------------------------------------------- << x ; x >> 0.1425 30.01559149 -247.58913915j << x ; y >> 0.1425 -11.19665446 -0.72668294j << x ; z >> 0.1425 37.16257319 -16.26227538j << y ; x >> 0.1425 -11.19665446 -0.72668294j << y ; y >> 0.1425 -89.35122568 -3.71223735j << y ; z >> 0.1425 58.23924886 1.33305092j << z ; x >> 0.1425 37.16257319 -16.26227538j << z ; y >> 0.1425 58.23924886 1.33305092j << z ; z >> 0.1425 -224.19362781 -8.66829747j Dipole Dipole Frequency Real Imaginary ----------------------------------------------------------- << x ; x >> 0.1450 -5.94784331 -151.76728730j << x ; y >> 0.1450 -12.51983466 -1.07479751j << x ; z >> 0.1450 34.86265263 -9.39249627j << y ; x >> 0.1450 -12.51983466 -1.07479751j << y ; y >> 0.1450 -90.48552211 -2.99086397j << y ; z >> 0.1450 59.49583999 2.19453328j << z ; x >> 0.1450 34.86265263 -9.39249627j << z ; y >> 0.1450 59.49583999 2.19453328j << z ; z >> 0.1450 -228.27648797 -8.66016660j Dipole Dipole Frequency Real Imaginary ----------------------------------------------------------- << x ; x >> 0.1475 -47.05084266 -101.16275758j << x ; y >> 0.1475 -13.38518963 -1.29913049j << x ; z >> 0.1475 32.59112753 -5.62854905j << y ; x >> 0.1475 -13.38518963 -1.29913049j << y ; y >> 0.1475 -91.75347217 -2.73834482j << y ; z >> 0.1475 60.94982356 2.91741203j << z ; x >> 0.1475 32.59112753 -5.62854905j << z ; y >> 0.1475 60.94982356 2.91741203j << z ; z >> 0.1475 -232.78005095 -9.24243738j Dipole Dipole Frequency Real Imaginary ----------------------------------------------------------- << x ; x >> 0.1500 -82.35659591 -73.23315605j << x ; y >> 0.1500 -14.17780812 -1.47078888j << x ; z >> 0.1500 30.92555048 -3.37201507j << y ; x >> 0.1500 -14.17780812 -1.47078888j << y ; y >> 0.1500 -93.07779690 -2.77408470j << y ; z >> 0.1500 62.67722673 3.68165369j << z ; x >> 0.1500 30.92555048 -3.37201507j << z ; y >> 0.1500 62.67722673 3.68165369j << z ; z >> 0.1500 -237.74103027 -10.35345190j Dipole Dipole Frequency Real Imaginary ----------------------------------------------------------- << x ; x >> 0.1525 -111.74795754 -57.03357885j << x ; y >> 0.1525 -15.00134509 -1.67188276j << x ; z >> 0.1525 29.84352078 -1.83772570j << y ; x >> 0.1525 -15.00134509 -1.67188276j << y ; y >> 0.1525 -94.48356616 -3.05135482j << y ; z >> 0.1525 64.72439960 4.65552404j << z ; x >> 0.1525 29.84352078 -1.83772570j << z ; y >> 0.1525 64.72439960 4.65552404j << z ; z >> 0.1525 -243.28229547 -12.14025732j Dipole Dipole Frequency Real Imaginary ----------------------------------------------------------- << x ; x >> 0.1550 -136.77294952 -47.44367164j << x ; y >> 0.1550 -15.89499371 -1.96784758j << x ; z >> 0.1550 29.23839175 -0.59709601j << y ; x >> 0.1550 -15.89499371 -1.96784758j << y ; y >> 0.1550 -96.00324191 -3.63428921j << y ; z >> 0.1550 67.11801310 6.09433151j << z ; x >> 0.1550 29.23839175 -0.59709601j << z ; y >> 0.1550 67.11801310 6.09433151j << z ; z >> 0.1550 -249.50640407 -15.03753601j Dipole Dipole Frequency Real Imaginary ----------------------------------------------------------- << x ; x >> 0.1575 -158.90926923 -42.00004626j << x ; y >> 0.1575 -16.86201120 -2.45016467j << x ; z >> 0.1575 28.96950532 0.67950226j << y ; x >> 0.1575 -16.86201120 -2.45016467j << y ; y >> 0.1575 -97.59291240 -4.73414766j << y ; z >> 0.1575 69.73145383 8.49069747j << z ; x >> 0.1575 28.96950532 0.67950226j << z ; y >> 0.1575 69.73145383 8.49069747j << z ; z >> 0.1575 -256.20105243 -20.01919658j Dipole Dipole Frequency Real Imaginary ----------------------------------------------------------- << x ; x >> 0.1600 -179.32884539 -39.53662518j << x ; y >> 0.1600 -17.78253016 -3.25714665j << x ; z >> 0.1600 28.66755055 2.33232167j << y ; x >> 0.1600 -17.78253016 -3.25714665j << y ; y >> 0.1600 -98.81805737 -6.72425870j << y ; z >> 0.1600 71.64561486 12.63741993j << z ; x >> 0.1600 28.66755055 2.33232167j << z ; y >> 0.1600 71.64561486 12.63741993j << z ; z >> 0.1600 -261.53092215 -28.70631137j Dipole Dipole Frequency Real Imaginary ----------------------------------------------------------- << x ; x >> 0.1625 -198.91512673 -39.52512257j << x ; y >> 0.1625 -18.22348412 -4.28314580j << x ; z >> 0.1625 27.32991464 4.14045381j << y ; x >> 0.1625 -18.22348412 -4.28314580j << y ; y >> 0.1625 -98.24218030 -9.19753199j << y ; z >> 0.1625 69.89537487 17.71116792j << z ; x >> 0.1625 27.32991464 4.14045381j << z ; y >> 0.1625 69.89537487 17.71116792j << z ; z >> 0.1625 -259.47605578 -39.44228396j Dipole Dipole Frequency Real Imaginary ----------------------------------------------------------- << x ; x >> 0.1650 -218.66060106 -41.69419955j << x ; y >> 0.1650 -18.32376907 -4.60281861j << x ; z >> 0.1650 25.11854819 4.13968857j << y ; x >> 0.1650 -18.32376907 -4.60281861j << y ; y >> 0.1650 -96.20055799 -9.12893148j << y ; z >> 0.1650 65.14453650 17.51428112j << z ; x >> 0.1650 25.11854819 4.13968857j << z ; y >> 0.1650 65.14453650 17.51428112j << z ; z >> 0.1650 -251.45097738 -39.61389339j Dipole Dipole Frequency Real Imaginary ----------------------------------------------------------- << x ; x >> 0.1675 -239.94538693 -46.70750619j << x ; y >> 0.1675 -19.32489301 -4.49145001j << x ; z >> 0.1675 24.43632372 2.72353108j << y ; x >> 0.1675 -19.32489301 -4.49145001j << y ; y >> 0.1675 -96.45922382 -7.18509798j << y ; z >> 0.1675 65.08086513 13.38438685j << z ; x >> 0.1675 24.43632372 2.72353108j << z ; y >> 0.1675 65.08086513 13.38438685j << z ; z >> 0.1675 -253.24770757 -32.11562794j Dipole Dipole Frequency Real Imaginary ----------------------------------------------------------- << x ; x >> 0.1700 -263.82945487 -56.31048219j << x ; y >> 0.1700 -21.11081039 -4.92878612j << x ; z >> 0.1700 24.90383018 1.53769814j << y ; x >> 0.1700 -21.11081039 -4.92878612j << y ; y >> 0.1700 -98.47750242 -6.07465695j << y ; z >> 0.1700 68.58676498 10.79977092j << z ; x >> 0.1700 24.90383018 1.53769814j << z ; y >> 0.1700 68.58676498 10.79977092j << z ; z >> 0.1700 -262.57905224 -28.49756381j Dipole Dipole Frequency Real Imaginary ----------------------------------------------------------- << x ; x >> 0.1725 -291.30068959 -73.69197389j << x ; y >> 0.1725 -23.34347848 -6.18445814j << x ; z >> 0.1725 25.81104888 0.39196678j << y ; x >> 0.1725 -23.34347848 -6.18445814j << y ; y >> 0.1725 -101.03906340 -5.90622458j << y ; z >> 0.1725 73.22166849 9.84302747j << z ; x >> 0.1725 25.81104888 0.39196678j << z ; y >> 0.1725 73.22166849 9.84302747j << z ; z >> 0.1725 -274.09548681 -29.61151385j Dipole Dipole Frequency Real Imaginary ----------------------------------------------------------- << x ; x >> 0.1750 -322.34771171 -105.62405298j << x ; y >> 0.1750 -25.86196267 -8.63572947j << x ; z >> 0.1750 27.50434379 -1.23572512j << y ; x >> 0.1750 -25.86196267 -8.63572947j << y ; y >> 0.1750 -103.84478578 -6.40733807j << y ; z >> 0.1750 78.67727364 9.78840791j << z ; x >> 0.1750 27.50434379 -1.23572512j << z ; y >> 0.1750 78.67727364 9.78840791j << z ; z >> 0.1750 -285.33783946 -34.60914199j Dipole Dipole Frequency Real Imaginary ----------------------------------------------------------- << x ; x >> 0.1775 -350.57561680 -165.90842267j << x ; y >> 0.1775 -28.13949191 -13.02445728j << x ; z >> 0.1775 31.03711961 -2.81932885j << y ; x >> 0.1775 -28.13949191 -13.02445728j << y ; y >> 0.1775 -106.85744992 -7.44917715j << y ; z >> 0.1775 85.43891834 10.79773262j << z ; x >> 0.1775 31.03711961 -2.81932885j << z ; y >> 0.1775 85.43891834 10.79773262j << z ; z >> 0.1775 -294.31625823 -40.41578756j Dipole Dipole Frequency Real Imaginary ----------------------------------------------------------- << x ; x >> 0.1800 -341.89514812 -272.27366390j << x ; y >> 0.1800 -28.17462787 -20.32959185j << x ; z >> 0.1800 36.03800197 -3.36414325j << y ; x >> 0.1800 -28.17462787 -20.32959185j << y ; y >> 0.1800 -110.17653884 -9.04502342j << y ; z >> 0.1800 93.17294160 13.52528920j << z ; x >> 0.1800 36.03800197 -3.36414325j << z ; y >> 0.1800 93.17294160 13.52528920j << z ; z >> 0.1800 -305.82047794 -43.52985856j Dipole Dipole Frequency Real Imaginary ----------------------------------------------------------- << x ; x >> 0.1825 -217.01333148 -370.77574756j << x ; y >> 0.1825 -20.98067061 -27.19428344j << x ; z >> 0.1825 43.70974827 -2.35234366j << y ; x >> 0.1825 -20.98067061 -27.19428344j << y ; y >> 0.1825 -113.72967659 -11.24559551j << y ; z >> 0.1825 101.92414504 17.71464350j << z ; x >> 0.1825 43.70974827 -2.35234366j << z ; y >> 0.1825 101.92414504 17.71464350j << z ; z >> 0.1825 -323.76222870 -49.18846958j Dipole Dipole Frequency Real Imaginary ----------------------------------------------------------- << x ; x >> 0.1850 -60.75151256 -311.42330179j << x ; y >> 0.1850 -12.40212493 -23.91533955j << x ; z >> 0.1850 51.57366316 4.32842913j << y ; x >> 0.1850 -12.40212493 -23.91533955j << y ; y >> 0.1850 -118.08704208 -13.81331647j << y ; z >> 0.1850 112.48780266 24.13469701j << z ; x >> 0.1850 51.57366316 4.32842913j << z ; y >> 0.1850 112.48780266 24.13469701j << z ; z >> 0.1850 -346.55542958 -60.85589044j Dipole Dipole Frequency Real Imaginary ----------------------------------------------------------- << x ; x >> 0.1875 -25.22426219 -197.99204912j << x ; y >> 0.1875 -12.64418262 -18.14801877j << x ; z >> 0.1875 55.53873175 12.34820663j << y ; x >> 0.1875 -12.64418262 -18.14801877j << y ; y >> 0.1875 -124.20336402 -17.95751907j << y ; z >> 0.1875 125.39825348 34.32022813j << z ; x >> 0.1875 55.53873175 12.34820663j << z ; y >> 0.1875 125.39825348 34.32022813j << z ; z >> 0.1875 -374.55294720 -80.60143593j Dipole Dipole Frequency Real Imaginary ----------------------------------------------------------- << x ; x >> 0.1900 -48.84674688 -127.96523542j << x ; y >> 0.1900 -17.06158370 -16.96899274j << x ; z >> 0.1900 60.33757915 20.27724966j << y ; x >> 0.1900 -17.06158370 -16.96899274j << y ; y >> 0.1900 -132.01242916 -25.67609484j << y ; z >> 0.1900 141.18766142 51.42318010j << z ; x >> 0.1900 60.33757915 20.27724966j << z ; y >> 0.1900 141.18766142 51.42318010j << z ; z >> 0.1900 -409.64470992 -115.04300425j Dipole Dipole Frequency Real Imaginary ----------------------------------------------------------- << x ; x >> 0.1925 -82.33997375 -94.69130210j << x ; y >> 0.1925 -22.08972145 -20.79057434j << x ; z >> 0.1925 66.76796281 33.17999525j << y ; x >> 0.1925 -22.08972145 -20.79057434j << y ; y >> 0.1925 -140.56455361 -40.29465763j << y ; z >> 0.1925 158.51832826 82.41914101j << z ; x >> 0.1925 66.76796281 33.17999525j << z ; y >> 0.1925 158.51832826 82.41914101j << z ; z >> 0.1925 -448.79980963 -179.60470866j Dipole Dipole Frequency Real Imaginary ----------------------------------------------------------- << x ; x >> 0.1950 -111.69659567 -84.36697462j << x ; y >> 0.1950 -24.64372582 -30.93654238j << x ; z >> 0.1950 69.62933026 56.75739261j << y ; x >> 0.1950 -24.64372691 -30.93652891j << y ; y >> 0.1950 -144.02323971 -67.78225785j << y ; z >> 0.1950 165.68808840 140.05394039j << z ; x >> 0.1950 69.62934963 56.75740391j << z ; y >> 0.1950 165.68808840 140.05394039j << z ; z >> 0.1950 -467.29918297 -301.33760375j Dipole Dipole Frequency Real Imaginary ----------------------------------------------------------- << x ; x >> 0.1975 -128.87506411 -88.97118574j << x ; y >> 0.1975 -16.23642985 -45.69011324j << x ; z >> 0.1975 52.03306444 89.93522709j << y ; x >> 0.1975 -16.23646571 -45.69009834j << y ; y >> 0.1975 -121.24026140 -106.33368052j << y ; z >> 0.1975 118.80833911 221.85198583j << z ; x >> 0.1975 52.03310724 89.93530345j << z ; y >> 0.1975 118.80833911 221.85198583j << z ; z >> 0.1975 -372.45529131 -476.98650214j Dipole Dipole Frequency Real Imaginary ----------------------------------------------------------- << x ; x >> 0.2000 -127.99953098 -93.75675937j << x ; y >> 0.2000 5.05277899 -48.26352450j << x ; z >> 0.2000 6.49306421 100.96470302j << y ; x >> 0.2000 5.05277899 -48.26352450j << y ; y >> 0.2000 -64.48572520 -112.04998184j << y ; z >> 0.2000 -1.36149224 236.76925783j << z ; x >> 0.2000 6.49306421 100.96470302j << z ; y >> 0.2000 -1.36149224 236.76925783j << z ; z >> 0.2000 -117.58363723 -514.65418729j Dipole Dipole Frequency Real Imaginary ----------------------------------------------------------- << x ; x >> 0.2025 -120.83306231 -81.94030964j << x ; y >> 0.2025 18.63175216 -34.88040920j << x ; z >> 0.2025 -27.55118490 76.11053399j << y ; x >> 0.2025 18.63175216 -34.88040920j << y ; y >> 0.2025 -33.50396115 -75.45461345j << y ; z >> 0.2025 -69.65215082 160.34096478j << z ; x >> 0.2025 -27.55118490 76.11053399j << z ; y >> 0.2025 -69.65215082 160.34096478j << z ; z >> 0.2025 31.64370369 -353.01629473j Dipole Dipole Frequency Real Imaginary ----------------------------------------------------------- << x ; x >> 0.2050 -128.51940688 -61.67966012j << x ; y >> 0.2050 19.65104726 -21.48105335j << x ; z >> 0.2050 -33.28979924 47.03333387j << y ; x >> 0.2050 19.65104726 -21.48105335j << y ; y >> 0.2050 -34.09454263 -45.00766275j << y ; z >> 0.2050 -70.12867097 95.14861037j << z ; x >> 0.2050 -33.28979924 47.03333387j << z ; y >> 0.2050 -70.12867097 95.14861037j << z ; z >> 0.2050 33.06006499 -211.65355455j Dipole Dipole Frequency Real Imaginary ----------------------------------------------------------- << x ; x >> 0.2075 -146.14322140 -49.47330212j << x ; y >> 0.2075 16.13052950 -13.72085308j << x ; z >> 0.2075 -26.98000277 29.99809273j << y ; x >> 0.2075 16.13052950 -13.72085308j << y ; y >> 0.2075 -42.63081545 -28.46502672j << y ; z >> 0.2075 -52.94761429 59.46286915j << z ; x >> 0.2075 -26.98000277 29.99809273j << z ; y >> 0.2075 -52.94761429 59.46286915j << z ; z >> 0.2075 -5.73524061 -134.14950501j Dipole Dipole Frequency Real Imaginary ----------------------------------------------------------- << x ; x >> 0.2100 -165.15321601 -45.65411504j << x ; y >> 0.2100 12.39873986 -9.87088926j << x ; z >> 0.2100 -19.44447379 22.15299200j << y ; x >> 0.2100 12.39873986 -9.87088926j << y ; y >> 0.2100 -51.12282335 -19.79676727j << y ; z >> 0.2100 -35.72970033 40.66699231j << z ; x >> 0.2100 -19.44447379 22.15299200j << z ; y >> 0.2100 -35.72970033 40.66699231j << z ; z >> 0.2100 -45.34865931 -93.96873059j Dipole Dipole Frequency Real Imaginary ----------------------------------------------------------- << x ; x >> 0.2125 -182.08633454 -48.54184578j << x ; y >> 0.2125 9.68558131 -8.32527775j << x ; z >> 0.2125 -14.04076870 20.07294929j << y ; x >> 0.2125 9.68558131 -8.32527775j << y ; y >> 0.2125 -58.25603198 -15.18403130j << y ; z >> 0.2125 -21.53026964 30.50637137j << z ; x >> 0.2125 -14.04076870 20.07294929j << z ; y >> 0.2125 -21.53026964 30.50637137j << z ; z >> 0.2125 -78.70726376 -73.26568644j Dipole Dipole Frequency Real Imaginary ----------------------------------------------------------- << x ; x >> 0.2150 -192.63088842 -54.72910152j << x ; y >> 0.2150 8.96682523 -7.63944248j << x ; z >> 0.2150 -13.63318410 20.41677390j << y ; x >> 0.2150 8.96682523 -7.63944248j << y ; y >> 0.2150 -63.98195350 -12.73566098j << y ; z >> 0.2150 -10.65476225 24.68437078j << z ; x >> 0.2150 -13.63318410 20.41677390j << z ; y >> 0.2150 -10.65476225 24.68437078j << z ; z >> 0.2150 -104.78840779 -62.67405699j Dipole Dipole Frequency Real Imaginary ----------------------------------------------------------- << x ; x >> 0.2175 -200.26540820 -55.07678732j << x ; y >> 0.2175 9.45165751 -5.26842287j << x ; z >> 0.2175 -16.31580111 16.84599628j << y ; x >> 0.2175 9.45165751 -5.26842287j << y ; y >> 0.2175 -68.74088279 -11.27070997j << y ; z >> 0.2175 -2.02100122 20.05968784j << z ; x >> 0.2175 -16.31580111 16.84599628j << z ; y >> 0.2175 -2.02100122 20.05968784j << z ; z >> 0.2175 -126.20168852 -55.07177893j Dipole Dipole Frequency Real Imaginary ----------------------------------------------------------- << x ; x >> 0.2200 -215.17910567 -54.67964643j << x ; y >> 0.2200 8.58245632 -1.53493649j << x ; z >> 0.2200 -16.23876213 11.52778950j << y ; x >> 0.2200 8.58245632 -1.53493649j << y ; y >> 0.2200 -73.11191264 -10.73911122j << y ; z >> 0.2200 6.43472367 16.04682135j << z ; x >> 0.2200 -16.23876213 11.52778950j << z ; y >> 0.2200 6.43472367 16.04682135j << z ; z >> 0.2200 -147.81590639 -50.44058603j Dipole Dipole Frequency Real Imaginary ----------------------------------------------------------- << x ; x >> 0.2225 -232.83440192 -61.14079121j << x ; y >> 0.2225 5.71077495 2.28236663j << x ; z >> 0.2225 -16.41775222 7.66675375j << y ; x >> 0.2225 5.71077495 2.28236663j << y ; y >> 0.2225 -76.54621193 -11.23792971j << y ; z >> 0.2225 15.50884055 13.04816867j << z ; x >> 0.2225 -16.41775222 7.66675375j << z ; y >> 0.2225 15.50884055 13.04816867j << z ; z >> 0.2225 -168.97490203 -50.73059743j Dipole Dipole Frequency Real Imaginary ----------------------------------------------------------- << x ; x >> 0.2250 -249.11963385 -71.35411321j << x ; y >> 0.2250 0.72693237 3.83511193j << x ; z >> 0.2250 -19.31288585 0.88855365j << y ; x >> 0.2250 0.72693618 3.83512066j << y ; y >> 0.2250 -78.69206530 -11.31079282j << y ; z >> 0.2250 25.60704766 12.31842277j << z ; x >> 0.2250 -19.31288585 0.88855365j << z ; y >> 0.2250 25.60705625 12.31842822j << z ; z >> 0.2250 -188.84580586 -54.92394866j Dipole Dipole Frequency Real Imaginary ----------------------------------------------------------- << x ; x >> 0.2275 -268.99876731 -86.72937649j << x ; y >> 0.2275 -2.65593741 2.55889384j << x ; z >> 0.2275 -19.72574127 -13.07725293j << y ; x >> 0.2275 -2.65594446 2.55890150j << y ; y >> 0.2275 -81.61208886 -10.42857230j << y ; z >> 0.2275 34.84722558 14.31765641j << z ; x >> 0.2275 -19.72574251 -13.07724377j << z ; y >> 0.2275 34.84722558 14.31765641j << z ; z >> 0.2275 -208.90017715 -64.37930131j Dipole Dipole Frequency Real Imaginary ----------------------------------------------------------- << x ; x >> 0.2300 -285.17427582 -117.33891309j << x ; y >> 0.2300 -4.10597589 1.76142668j << x ; z >> 0.2300 -9.42123461 -33.58182988j << y ; x >> 0.2300 -4.10598647 1.76142753j << y ; y >> 0.2300 -85.72206089 -10.29570249j << y ; z >> 0.2300 43.04669603 17.49334056j << z ; x >> 0.2300 -9.42125099 -33.58183076j << z ; y >> 0.2300 43.04669603 17.49334056j << z ; z >> 0.2300 -223.69751198 -83.43730860j Dipole Dipole Frequency Real Imaginary ----------------------------------------------------------- << x ; x >> 0.2325 -279.90558374 -150.88880232j << x ; y >> 0.2325 -5.46249858 1.81189440j << x ; z >> 0.2325 22.66043800 -45.76666935j << y ; x >> 0.2325 -5.46249858 1.81189440j << y ; y >> 0.2325 -90.27598534 -11.39005371j << y ; z >> 0.2325 50.85873600 21.71100791j << z ; x >> 0.2325 22.66043800 -45.76666935j << z ; y >> 0.2325 50.85873600 21.71100791j << z ; z >> 0.2325 -221.78284816 -101.46702638j Dipole Dipole Frequency Real Imaginary ----------------------------------------------------------- << x ; x >> 0.2350 -275.53827032 -166.24144947j << x ; y >> 0.2350 -6.77390845 2.11872225j << x ; z >> 0.2350 53.20900617 -28.31347049j << y ; x >> 0.2350 -6.77390845 2.11872225j << y ; y >> 0.2350 -94.86098436 -13.62102725j << y ; z >> 0.2350 58.54383290 26.86590648j << z ; x >> 0.2350 53.20900617 -28.31347049j << z ; y >> 0.2350 58.54383290 26.86590648j << z ; z >> 0.2350 -220.70562847 -100.36675907j Dipole Dipole Frequency Real Imaginary ----------------------------------------------------------- << x ; x >> 0.2375 -289.34130254 -195.23899046j << x ; y >> 0.2375 -8.05147791 3.86878710j << x ; z >> 0.2375 63.29441217 -5.53102454j << y ; x >> 0.2375 -8.05147791 3.86878710j << y ; y >> 0.2375 -99.86674201 -16.70500922j << y ; z >> 0.2375 67.56922511 32.75381785j << z ; x >> 0.2375 63.29441217 -5.53102454j << z ; y >> 0.2375 67.56922511 32.75381785j << z ; z >> 0.2375 -238.53338836 -97.81112036j Dipole Dipole Frequency Real Imaginary ----------------------------------------------------------- << x ; x >> 0.2400 -286.92969544 -268.09688698j << x ; y >> 0.2400 -12.44738792 8.24512163j << x ; z >> 0.2400 67.34459013 11.70501174j << y ; x >> 0.2400 -12.44738792 8.24512163j << y ; y >> 0.2400 -106.12466173 -22.06358491j << y ; z >> 0.2400 80.24076886 42.68311191j << z ; x >> 0.2400 67.34459013 11.70501174j << z ; y >> 0.2400 80.24076886 42.68311191j << z ; z >> 0.2400 -270.39966717 -110.24877395j Dipole Dipole Frequency Real Imaginary ----------------------------------------------------------- << x ; x >> 0.2425 -192.64472200 -343.43483588j << x ; y >> 0.2425 -25.79604223 9.84284799j << x ; z >> 0.2425 71.16150876 29.12777761j << y ; x >> 0.2425 -25.79604223 9.84284799j << y ; y >> 0.2425 -112.46201902 -32.12147778j << y ; z >> 0.2425 94.89883626 62.89540249j << z ; x >> 0.2425 71.16150876 29.12777761j << z ; y >> 0.2425 94.89883626 62.89540249j << z ; z >> 0.2425 -307.11218097 -149.25350964j Dipole Dipole Frequency Real Imaginary ----------------------------------------------------------- << x ; x >> 0.2450 -74.13158473 -294.01450066j << x ; y >> 0.2450 -40.13462472 -4.18133309j << x ; z >> 0.2450 72.85048551 52.15172116j << y ; x >> 0.2450 -40.13462472 -4.18133309j << y ; y >> 0.2450 -115.36954830 -49.59256723j << y ; z >> 0.2450 102.52815660 101.30477773j << z ; x >> 0.2450 72.85048551 52.15172116j << z ; y >> 0.2450 102.52815660 101.30477773j << z ; z >> 0.2450 -328.02747323 -229.51657727j Dipole Dipole Frequency Real Imaginary ----------------------------------------------------------- << x ; x >> 0.2475 -55.63554261 -210.09602143j << x ; y >> 0.2475 -39.09145357 -25.77039556j << x ; z >> 0.2475 62.05036260 82.39069574j << y ; x >> 0.2475 -39.09145357 -25.77039556j << y ; y >> 0.2475 -103.93442130 -72.89390926j << y ; z >> 0.2475 77.33561850 152.63041644j << z ; x >> 0.2475 62.05036260 82.39069574j << z ; y >> 0.2475 77.33561850 152.63041644j << z ; z >> 0.2475 -277.58175252 -338.25932063j Dipole Dipole Frequency Real Imaginary ----------------------------------------------------------- << x ; x >> 0.2500 -75.49609888 -172.01252335j << x ; y >> 0.2500 -25.49576272 -40.30611454j << x ; z >> 0.2500 33.32606753 105.12497481j << y ; x >> 0.2500 -25.49576272 -40.30611454j << y ; y >> 0.2500 -76.15979852 -83.07388013j << y ; z >> 0.2500 16.82136224 174.20891296j << z ; x >> 0.2500 33.32606753 105.12497481j << z ; y >> 0.2500 16.82136224 174.20891296j << z ; z >> 0.2500 -152.05089837 -382.50983481j 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.] ------------------------------------------------------- 0.1000 2.72114 0.04015220 0.1025 2.78917 0.04591240 0.1050 2.85720 0.05291622 0.1075 2.92522 0.06157412 0.1100 2.99325 0.07248438 0.1125 3.06128 0.08654581 0.1150 3.12931 0.10515671 0.1175 3.19734 0.13058261 0.1200 3.26537 0.16667229 0.1225 3.33339 0.22033629 0.1250 3.40142 0.30479384 0.1275 3.46945 0.44708719 0.1300 3.53748 0.70527569 0.1325 3.60551 1.19438171 0.1350 3.67354 1.98245175 0.1375 3.74157 2.41875390 0.1400 3.80959 1.83466471 0.1425 3.87762 1.13237818 0.1450 3.94565 0.72430699 0.1475 4.01368 0.51012396 0.1500 4.08171 0.39596912 0.1525 4.14974 0.33667625 0.1550 4.21776 0.31324843 0.1575 4.28579 0.32137184 0.1600 4.35382 0.36664451 0.1625 4.42185 0.43792850 0.1650 4.48988 0.45612528 0.1675 4.55791 0.44036092 0.1700 4.62594 0.47226319 0.1725 4.69396 0.57584328 0.1750 4.76199 0.78441523 0.1775 4.83002 1.15986097 0.1800 4.89805 1.78734081 0.1825 4.96608 2.40550045 0.1850 5.03411 2.18331824 0.1875 5.10213 1.69963087 0.1900 5.17016 1.56045010 0.1925 5.23819 1.85110268 0.1950 5.30622 2.70304475 0.1975 5.37425 4.05862171 0.2000 5.44228 4.40447722 0.2025 5.51031 3.15936045 0.2050 5.57833 1.99480390 0.2075 5.64636 1.34520290 0.2100 5.71439 1.02332830 0.2125 5.78242 0.88982929 0.2150 5.85045 0.85526217 0.2175 5.91848 0.80723659 0.2200 5.98650 0.77912598 0.2225 6.05453 0.83728803 0.2250 6.12256 0.94628011 0.2275 6.19059 1.12333173 0.2300 6.25862 1.48392600 0.2325 6.32665 1.87440133 0.2350 6.39468 2.01296046 0.2375 6.46270 2.24872344 0.2400 6.53073 2.93744185 0.2425 6.59876 3.89016155 0.2450 6.66679 4.29208535 0.2475 6.73482 4.69996929 0.2500 6.80285 4.87236364 !========================================================================================================================! ! VeloxChem execution completed at Mon Jun 15 12:16:26 2026. ! !========================================================================================================================! ! Total execution time is 497.91 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. ! !========================================================================================================================!