!========================================================================================================================! ! ! ! VELOXCHEM ! ! AN ELECTRONIC STRUCTURE CODE ! ! ! ! Copyright 2018-2025 VeloxChem developers ! !========================================================================================================================! ! VeloxChem execution started at Mon May 19 13:36:24 2025. ! !========================================================================================================================! * 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/vlx-github/lib/python3.12/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 (v6.2.2). S. Lehtola, C. Steigemann, M. J.T. Oliveira, and M. A.L. Marques., SoftwareX 7, 1–5 (2018) * Info * Using the following algorithm for XC numerical integration. J. Kussmann, H. Laqua and C. Ochsenfeld, J. Chem. Theory Comput. 2021, 17, 1512-1521 * Info * Molecular grid with 343360 points generated in 0.24 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. * Info * Starting Reduced Basis SCF calculation... * Info * ...done. SCF energy in reduced basis set: -964.621087036755 a.u. Time: 1.53 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 -968.913276112847 0.0000000000 0.39161431 0.01243080 0.00000000 2 -968.924322722934 -0.0110466101 0.26997874 0.00752176 0.42624461 3 -968.933318445260 -0.0089957223 0.05726141 0.00156764 0.16929503 4 -968.933706777829 -0.0003883326 0.01648195 0.00049133 0.03032788 5 -968.933741772350 -0.0000349945 0.00635795 0.00023452 0.00944999 6 -968.933746703636 -0.0000049313 0.00245514 0.00010003 0.00346175 7 -968.933747642763 -0.0000009391 0.00100404 0.00003818 0.00159637 8 -968.933747795350 -0.0000001526 0.00050238 0.00001736 0.00071021 9 -968.933747834914 -0.0000000396 0.00016778 0.00000830 0.00034572 10 -968.933747838818 -0.0000000039 0.00007232 0.00000266 0.00010101 11 -968.933747839572 -0.0000000008 0.00001563 0.00000049 0.00004028 12 -968.933747839605 -0.0000000000 0.00000943 0.00000036 0.00001276 13 -968.933747839617 -0.0000000000 0.00000243 0.00000007 0.00000439 14 -968.933747839619 -0.0000000000 0.00000124 0.00000004 0.00000216 15 -968.933747839619 0.0000000000 0.00000046 0.00000002 0.00000076 * Info * Checkpoint written to file: tq-cpp_scf.h5 * Info * SCF results written to file: tq-cpp.h5 *** SCF converged in 15 iterations. Time: 30.97 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 : 0.0000004573 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. -0.203946 Debye Y : -0.021297 a.u. -0.054131 Debye Z : 0.148792 a.u. 0.378192 Debye Total : 0.170384 a.u. 0.433074 Debye Complex Response Solver Setup =============================== Number of Frequencies : 61 Max. Number of Iterations : 150 Convergence Threshold : 1.0e-04 ERI Screening Threshold : 1.0e-12 Exchange-Correlation Functional : CAM-B3LYP Molecular Grid Level : 4 * Info * Using the CAM-B3LYP functional. T. Yanai, D. P. Tew, and N. C. Handy., Chem. Phys. Lett. 393, 51 (2004) * Info * Using the Libxc library (v6.2.2). S. Lehtola, C. Steigemann, M. J.T. Oliveira, and M. A.L. Marques., SoftwareX 7, 1–5 (2018) * Info * Using the following algorithm for XC numerical integration. J. Kussmann, H. Laqua and C. Ochsenfeld, J. Chem. Theory Comput. 2021, 17, 1512-1521 * Info * Molecular grid with 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 * 116.29 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 : -221.38156324 -4.78333684j Residual Norm: 0.49874283 <>_0.1025 : -224.08850638 -5.23465706j Residual Norm: 0.48884990 <>_0.1050 : -227.05263644 -5.75561888j Residual Norm: 0.47861379 <>_0.1075 : -230.31370642 -6.36269003j Residual Norm: 0.46802183 <>_0.1100 : -233.92075215 -7.07759773j Residual Norm: 0.45706078 <>_0.1125 : -237.93497103 -7.92949246j Residual Norm: 0.44571706 <>_0.1150 : -242.43372239 -8.95822346j Residual Norm: 0.43397707 <>_0.1175 : -247.51617461 -10.21942613j Residual Norm: 0.42182774 <>_0.1200 : -253.31140468 -11.79265391j Residual Norm: 0.40925734 <>_0.1225 : -259.99019341 -13.79480585j Residual Norm: 0.39625658 <>_0.1250 : -267.78241704 -16.40313047j Residual Norm: 0.38282031 <>_0.1275 : -277.00281542 -19.89632483j Residual Norm: 0.36894980 <>_0.1300 : -288.08861167 -24.73155875j Residual Norm: 0.35465598 <>_0.1325 : -301.65063045 -31.69684828j Residual Norm: 0.33996393 <>_0.1350 : -318.52420903 -42.23095757j Residual Norm: 0.32491890 <>_0.1375 : -339.72640449 -59.13616210j Residual Norm: 0.30959442 <>_0.1400 : -365.83784162 -88.22668348j Residual Norm: 0.29410329 <>_0.1425 : -393.45538844 -141.82516466j Residual Norm: 0.27861634 <>_0.1450 : -398.94398789 -240.48877552j Residual Norm: 0.26341578 <>_0.1475 : -305.98003769 -365.79033953j Residual Norm: 0.24911746 <>_0.1500 : -120.56630430 -364.00900757j Residual Norm: 0.23713000 <>_0.1525 : -29.12418119 -245.69209967j Residual Norm: 0.22800522 <>_0.1550 : -30.87822547 -147.88865393j Residual Norm: 0.22053916 <>_0.1575 : -58.54500549 -93.28102995j Residual Norm: 0.21550629 <>_0.1600 : -86.35463425 -64.05650796j Residual Norm: 0.21390227 <>_0.1625 : -109.94362590 -47.68003481j Residual Norm: 0.21600345 <>_0.1650 : -129.74567186 -38.13163386j Residual Norm: 0.22147060 <>_0.1675 : -146.79970906 -32.60714619j Residual Norm: 0.22947054 <>_0.1700 : -161.88192465 -29.82370143j Residual Norm: 0.23896367 <>_0.1725 : -175.15724844 -28.99114628j Residual Norm: 0.24975008 <>_0.1750 : -187.04153170 -28.53126642j Residual Norm: 0.26310667 <>_0.1775 : -199.71928528 -28.14567360j Residual Norm: 0.27666715 <>_0.1800 : -213.75539892 -29.20437655j Residual Norm: 0.28750804 <>_0.1825 : -229.07303755 -32.11369852j Residual Norm: 0.29559431 <>_0.1850 : -246.09951558 -37.20678305j Residual Norm: 0.30128904 <>_0.1875 : -265.70255651 -45.21548742j Residual Norm: 0.30539610 <>_0.1900 : -289.22007930 -57.98107751j Residual Norm: 0.30847140 <>_0.1925 : -317.98613360 -79.29857173j Residual Norm: 0.31037901 <>_0.1950 : -352.64843757 -116.87201953j Residual Norm: 0.31133653 <>_0.1975 : -388.38346234 -187.08781578j Residual Norm: 0.31171386 <>_0.2000 : -392.59048276 -317.08030390j Residual Norm: 0.31186381 <>_0.2025 : -260.73721537 -478.26599319j Residual Norm: 0.31209368 <>_0.2050 : -12.80554473 -453.33943447j Residual Norm: 0.31265630 <>_0.2075 : 83.12117869 -286.16254906j Residual Norm: 0.31374151 <>_0.2100 : 67.35324414 -169.48904688j Residual Norm: 0.31546896 <>_0.2125 : 30.92086443 -107.45060691j Residual Norm: 0.31789238 <>_0.2150 : -2.37806442 -73.98889437j Residual Norm: 0.32106095 <>_0.2175 : -29.52925974 -54.96084080j Residual Norm: 0.32547453 <>_0.2200 : -51.15794144 -43.66480182j Residual Norm: 0.33447723 <>_0.2225 : -68.33794776 -36.14899331j Residual Norm: 0.35137079 <>_0.2250 : -83.25531329 -30.35811878j Residual Norm: 0.36523103 <>_0.2275 : -97.03106483 -26.45682052j Residual Norm: 0.37237734 <>_0.2300 : -109.77232855 -24.27128230j Residual Norm: 0.37632213 <>_0.2325 : -121.79511649 -23.58914466j Residual Norm: 0.37751755 <>_0.2350 : -133.46715555 -24.61055269j Residual Norm: 0.37453213 <>_0.2375 : -144.90102295 -28.20842995j Residual Norm: 0.36538798 <>_0.2400 : -154.87496116 -36.32772600j Residual Norm: 0.34947102 <>_0.2425 : -157.23163762 -49.99002459j Residual Norm: 0.33196492 <>_0.2450 : -144.97652753 -56.26544777j Residual Norm: 0.32649055 <>_0.2475 : -138.08296400 -44.31862313j Residual Norm: 0.34233323 <>_0.2500 : -144.84774046 -32.73513810j Residual Norm: 0.37123058 <>_0.1000 : -77.17911056 -0.32914478j Residual Norm: 0.56372136 <>_0.1025 : -77.36339496 -0.34531728j Residual Norm: 0.55998246 <>_0.1050 : -77.55676503 -0.36272392j Residual Norm: 0.55595836 <>_0.1075 : -77.75992355 -0.38157952j Residual Norm: 0.55160534 <>_0.1100 : -77.97369495 -0.40215717j Residual Norm: 0.54686870 <>_0.1125 : -78.19905746 -0.42481026j Residual Norm: 0.54167919 <>_0.1150 : -78.43718693 -0.45000513j Residual Norm: 0.53594812 <>_0.1175 : -78.68951733 -0.47837091j Residual Norm: 0.52956046 <>_0.1200 : -78.95782589 -0.51077772j Residual Norm: 0.52236510 <>_0.1225 : -79.24435490 -0.54846322j Residual Norm: 0.51416085 <>_0.1250 : -79.55198864 -0.59324515j Residual Norm: 0.50467628 <>_0.1275 : -79.88451309 -0.64789294j Residual Norm: 0.49354085 <>_0.1300 : -80.24699553 -0.71680864j Residual Norm: 0.48024434 <>_0.1325 : -80.64631693 -0.80734208j Residual Norm: 0.46408324 <>_0.1350 : -81.09179891 -0.93248429j Residual Norm: 0.44410222 <>_0.1375 : -81.59535490 -1.11672962j Residual Norm: 0.41907413 <>_0.1400 : -82.16806823 -1.40944867j Residual Norm: 0.38767892 <>_0.1425 : -82.79789134 -1.91428026j Residual Norm: 0.34938613 <>_0.1450 : -83.34217146 -2.82323988j Residual Norm: 0.30721152 <>_0.1475 : -83.24236569 -4.19233395j Residual Norm: 0.27183558 <>_0.1500 : -81.95910819 -5.07928357j Residual Norm: 0.25496951 <>_0.1525 : -80.60566073 -4.36346663j Residual Norm: 0.26480302 <>_0.1550 : -80.58556955 -3.06592089j Residual Norm: 0.30143158 <>_0.1575 : -81.29528937 -2.28593749j Residual Norm: 0.34255680 <>_0.1600 : -82.15182017 -1.94409406j Residual Norm: 0.37293536 <>_0.1625 : -83.02704834 -1.86303510j Residual Norm: 0.38875483 <>_0.1650 : -83.91796851 -1.98284728j Residual Norm: 0.39001885 <>_0.1675 : -84.81860688 -2.34618564j Residual Norm: 0.37676865 <>_0.1700 : -85.58887909 -3.09320383j Residual Norm: 0.35001204 <>_0.1725 : -85.66546983 -4.16463196j Residual Norm: 0.31920728 <>_0.1750 : -84.87363414 -4.33478515j Residual Norm: 0.30843846 <>_0.1775 : -84.89025791 -3.43291613j Residual Norm: 0.32828603 <>_0.1800 : -85.77526053 -2.78121063j Residual Norm: 0.35756688 <>_0.1825 : -86.91013016 -2.53189394j Residual Norm: 0.37949466 <>_0.1850 : -88.11177387 -2.52453643j Residual Norm: 0.39221196 <>_0.1875 : -89.37749437 -2.65174804j Residual Norm: 0.39943568 <>_0.1900 : -90.77017321 -2.89638188j Residual Norm: 0.40168411 <>_0.1925 : -92.33036303 -3.29980275j Residual Norm: 0.39886767 <>_0.1950 : -94.09668054 -3.92929629j Residual Norm: 0.39200434 <>_0.1975 : -96.09119376 -4.92656034j Residual Norm: 0.38166244 <>_0.2000 : -98.17652747 -6.53539196j Residual Norm: 0.36865854 <>_0.2025 : -99.77671555 -8.69424575j Residual Norm: 0.35686995 <>_0.2050 : -101.15687140 -10.22570235j Residual Norm: 0.35235036 <>_0.2075 : -104.21574139 -11.86385551j Residual Norm: 0.34933069 <>_0.2100 : -108.78036907 -15.79409308j Residual Norm: 0.34025941 <>_0.2125 : -113.68969889 -24.03347469j Residual Norm: 0.32608921 <>_0.2150 : -114.88072079 -39.71391463j Residual Norm: 0.30897456 <>_0.2175 : -99.75742256 -59.41521999j Residual Norm: 0.29044242 <>_0.2200 : -70.43052186 -57.14421530j Residual Norm: 0.27197835 <>_0.2225 : -58.65438635 -37.50069536j Residual Norm: 0.25405110 <>_0.2250 : -60.60528151 -23.06936173j Residual Norm: 0.23625544 <>_0.2275 : -65.72943688 -15.23690133j Residual Norm: 0.22148715 <>_0.2300 : -70.75206170 -11.10531901j Residual Norm: 0.21251596 <>_0.2325 : -75.18295385 -8.87486761j Residual Norm: 0.21053380 <>_0.2350 : -79.13855221 -7.69609783j Residual Norm: 0.21525538 <>_0.2375 : -82.80656143 -7.18774572j Residual Norm: 0.22512119 <>_0.2400 : -86.33036556 -7.20442001j Residual Norm: 0.23796954 <>_0.2425 : -89.72923175 -7.69204176j Residual Norm: 0.25182412 <>_0.2450 : -92.99992583 -8.36909643j Residual Norm: 0.26577494 <>_0.2475 : -96.72914701 -9.06202540j Residual Norm: 0.27950460 <>_0.2500 : -101.28533770 -10.30615577j Residual Norm: 0.29190287 <>_0.1000 : -162.93616554 -1.17842828j Residual Norm: 0.63300317 <>_0.1025 : -163.59548849 -1.23146935j Residual Norm: 0.62906147 <>_0.1050 : -164.28451202 -1.28744204j Residual Norm: 0.62498345 <>_0.1075 : -165.00490000 -1.34668808j Residual Norm: 0.62075775 <>_0.1100 : -165.75851037 -1.40961512j Residual Norm: 0.61636979 <>_0.1125 : -166.54743198 -1.47671710j Residual Norm: 0.61180063 <>_0.1150 : -167.37403215 -1.54860377j Residual Norm: 0.60702524 <>_0.1175 : -168.24101966 -1.62604472j Residual Norm: 0.60201000 <>_0.1200 : -169.15152947 -1.71003703j Residual Norm: 0.59670869 <>_0.1225 : -170.10923942 -1.80191353j Residual Norm: 0.59105626 <>_0.1250 : -171.11853376 -1.90352301j Residual Norm: 0.58495847 <>_0.1275 : -172.18473547 -2.01754482j Residual Norm: 0.57827439 <>_0.1300 : -173.31443472 -2.14806738j Residual Norm: 0.57078541 <>_0.1325 : -174.51592867 -2.30171600j Residual Norm: 0.56213860 <>_0.1350 : -175.79967864 -2.48999482j Residual Norm: 0.55173989 <>_0.1375 : -177.17811814 -2.73446520j Residual Norm: 0.53855166 <>_0.1400 : -178.66135404 -3.07866125j Residual Norm: 0.52074219 <>_0.1425 : -180.23182777 -3.61326965j Residual Norm: 0.49536797 <>_0.1450 : -181.72766467 -4.48825071j Residual Norm: 0.46008507 <>_0.1475 : -182.61121748 -5.57118534j Residual Norm: 0.42416708 <>_0.1500 : -182.95285976 -5.76027422j Residual Norm: 0.41577873 <>_0.1525 : -184.11361167 -5.17055345j Residual Norm: 0.43556365 <>_0.1550 : -186.07378750 -4.80072451j Residual Norm: 0.45638287 <>_0.1575 : -188.37995808 -4.81521445j Residual Norm: 0.46534094 <>_0.1600 : -190.89194218 -5.12785575j Residual Norm: 0.46355870 <>_0.1625 : -193.62392234 -5.73145553j Residual Norm: 0.45333865 <>_0.1650 : -196.61664269 -6.74600722j Residual Norm: 0.43506089 <>_0.1675 : -199.82556325 -8.49190379j Residual Norm: 0.40768111 <>_0.1700 : -202.71331019 -11.57038879j Residual Norm: 0.37122509 <>_0.1725 : -203.20201024 -15.82271991j Residual Norm: 0.33463874 <>_0.1750 : -200.64743976 -16.81387177j Residual Norm: 0.32177096 <>_0.1775 : -201.19111304 -14.00174379j Residual Norm: 0.33964457 <>_0.1800 : -205.00296879 -12.38856459j Residual Norm: 0.36013557 <>_0.1825 : -209.51782835 -12.78256966j Residual Norm: 0.36300819 <>_0.1850 : -213.11321181 -14.33935586j Residual Norm: 0.35174373 <>_0.1875 : -215.94735594 -14.68008758j Residual Norm: 0.35311860 <>_0.1900 : -220.69409422 -14.09968416j Residual Norm: 0.37102345 <>_0.1925 : -227.14891708 -14.45079713j Residual Norm: 0.38438175 <>_0.1950 : -234.65383876 -15.88039504j Residual Norm: 0.38875242 <>_0.1975 : -243.25046509 -18.34842790j Residual Norm: 0.38681383 <>_0.2000 : -253.25944480 -22.08589161j Residual Norm: 0.38082770 <>_0.2025 : -265.13814790 -27.63991617j Residual Norm: 0.37225541 <>_0.2050 : -279.58403019 -36.02504943j Residual Norm: 0.36208734 <>_0.2075 : -297.55166682 -49.50209608j Residual Norm: 0.35019852 <>_0.2100 : -319.46519389 -72.85072912j Residual Norm: 0.33654516 <>_0.2125 : -342.41554038 -116.03046048j Residual Norm: 0.32145755 <>_0.2150 : -346.80227624 -195.53415125j Residual Norm: 0.30531991 <>_0.2175 : -269.63382419 -294.57055829j Residual Norm: 0.28877583 <>_0.2200 : -121.80283936 -282.97103210j Residual Norm: 0.27297844 <>_0.2225 : -62.84389466 -184.60204869j Residual Norm: 0.25849234 <>_0.2250 : -72.56562600 -113.25688066j Residual Norm: 0.24495306 <>_0.2275 : -97.75076980 -75.07671485j Residual Norm: 0.23504339 <>_0.2300 : -122.47509396 -55.44752346j Residual Norm: 0.23148642 <>_0.2325 : -144.51502105 -45.70304480j Residual Norm: 0.23520267 <>_0.2350 : -164.53352860 -42.16258453j Residual Norm: 0.24499669 <>_0.2375 : -183.27377694 -44.03213756j Residual Norm: 0.25732315 <>_0.2400 : -199.85479308 -52.73510466j Residual Norm: 0.26649580 <>_0.2425 : -207.51498708 -69.08924183j Residual Norm: 0.26619045 <>_0.2450 : -198.47012429 -77.81487545j Residual Norm: 0.25556908 <>_0.2475 : -196.61639914 -66.31538905j Residual Norm: 0.24617528 <>_0.2500 : -212.21965560 -56.79362917j Residual Norm: 0.24976873 * 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 * 116.15 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 : -277.79267653 -9.81179624j Residual Norm: 0.07151668 <>_0.1025 : -283.36311255 -11.04900140j Residual Norm: 0.07003939 <>_0.1050 : -289.63710159 -12.54886608j Residual Norm: 0.06854387 <>_0.1075 : -296.76173686 -14.39538115j Residual Norm: 0.06703500 <>_0.1100 : -304.92910808 -16.70916569j Residual Norm: 0.06551883 <>_0.1125 : -314.39422876 -19.66832479j Residual Norm: 0.06400277 <>_0.1150 : -325.50151126 -23.54440356j Residual Norm: 0.06249590 <>_0.1175 : -338.72397952 -28.76707334j Residual Norm: 0.06100934 <>_0.1200 : -354.72020180 -36.04632339j Residual Norm: 0.05955659 <>_0.1225 : -374.40995173 -46.61632810j Residual Norm: 0.05815407 <>_0.1250 : -399.04093370 -62.75222824j Residual Norm: 0.05682162 <>_0.1275 : -430.07297627 -88.93081923j Residual Norm: 0.05558337 <>_0.1300 : -467.99709126 -134.51297510j Residual Norm: 0.05446889 <>_0.1325 : -505.82117035 -219.15689205j Residual Norm: 0.05351425 <>_0.1350 : -500.92252608 -371.98007012j Residual Norm: 0.05275385 <>_0.1375 : -337.35205136 -542.85451553j Residual Norm: 0.05215456 <>_0.1400 : -69.13095635 -502.21264515j Residual Norm: 0.05159849 <>_0.1425 : 32.86083176 -318.80066449j Residual Norm: 0.05123304 <>_0.1450 : 14.53839074 -190.07558217j Residual Norm: 0.05118438 <>_0.1475 : -26.93739728 -121.47884618j Residual Norm: 0.05142003 <>_0.1500 : -65.26299820 -84.56883326j Residual Norm: 0.05189389 <>_0.1525 : -97.25796108 -63.59956291j Residual Norm: 0.05255855 <>_0.1550 : -124.09398667 -51.21368736j Residual Norm: 0.05335959 <>_0.1575 : -147.34447659 -43.91049475j Residual Norm: 0.05423941 <>_0.1600 : -168.32835804 -39.99267659j Residual Norm: 0.05515098 <>_0.1625 : -188.06251452 -38.69502652j Residual Norm: 0.05607471 <>_0.1650 : -207.29572330 -39.67922041j Residual Norm: 0.05696005 <>_0.1675 : -227.06651475 -42.74962973j Residual Norm: 0.05758034 <>_0.1700 : -248.86227652 -48.87779398j Residual Norm: 0.05799461 <>_0.1725 : -273.70242774 -60.19943408j Residual Norm: 0.05846332 <>_0.1750 : -302.45663021 -80.54389789j Residual Norm: 0.05908728 <>_0.1775 : -334.36597191 -117.90078545j Residual Norm: 0.05981448 <>_0.1800 : -360.14381733 -187.60552635j Residual Norm: 0.06039877 <>_0.1825 : -336.49996823 -305.04062634j Residual Norm: 0.06120968 <>_0.1850 : -184.83641760 -388.79772571j Residual Norm: 0.06268673 <>_0.1875 : -38.09113775 -301.26890016j Residual Norm: 0.06464118 <>_0.1900 : -20.26193505 -186.93611871j Residual Norm: 0.06682463 <>_0.1925 : -50.46498206 -123.40425190j Residual Norm: 0.06893259 <>_0.1950 : -85.57768273 -95.42282557j Residual Norm: 0.07050041 <>_0.1975 : -114.73408448 -90.34103461j Residual Norm: 0.07101132 <>_0.2000 : -126.83083620 -101.28504333j Residual Norm: 0.07069046 <>_0.2025 : -113.74582175 -101.96399263j Residual Norm: 0.07128127 <>_0.2050 : -110.04825603 -77.85329177j Residual Norm: 0.07379446 <>_0.2075 : -125.30108260 -57.77033526j Residual Norm: 0.07717679 <>_0.2100 : -145.47596513 -48.16189583j Residual Norm: 0.08051483 <>_0.2125 : -165.75917014 -45.98011536j Residual Norm: 0.08371037 <>_0.2150 : -184.93602460 -50.36217363j Residual Norm: 0.08736238 <>_0.2175 : -199.40852493 -61.91085508j Residual Norm: 0.09263201 <>_0.2200 : -202.76076621 -73.27599100j Residual Norm: 0.10009249 <>_0.2225 : -206.75189895 -74.01601748j Residual Norm: 0.10814620 <>_0.2250 : -218.54848757 -76.71004399j Residual Norm: 0.11396194 <>_0.2275 : -233.56114708 -82.18654051j Residual Norm: 0.11202041 <>_0.2300 : -256.87937371 -97.12983952j Residual Norm: 0.10381824 <>_0.2325 : -278.54150900 -136.47332951j Residual Norm: 0.09786282 <>_0.2350 : -265.14146223 -203.78999027j Residual Norm: 0.09823891 <>_0.2375 : -183.49625499 -237.44299572j Residual Norm: 0.10428616 <>_0.2400 : -125.57208321 -183.89662064j Residual Norm: 0.11454434 <>_0.2425 : -136.10042755 -131.40846765j Residual Norm: 0.12708799 <>_0.2450 : -169.51627561 -112.34748982j Residual Norm: 0.13757424 <>_0.2475 : -203.57543597 -121.67602702j Residual Norm: 0.14235054 <>_0.2500 : -221.35358970 -154.53907715j Residual Norm: 0.14237944 <>_0.1000 : -84.62680251 -0.53760583j Residual Norm: 0.09134977 <>_0.1025 : -84.92873222 -0.57142085j Residual Norm: 0.09081016 <>_0.1050 : -85.24974076 -0.60914172j Residual Norm: 0.09021245 <>_0.1075 : -85.59202886 -0.65172437j Residual Norm: 0.08954442 <>_0.1100 : -85.95831530 -0.70049581j Residual Norm: 0.08878982 <>_0.1125 : -86.35202053 -0.75735638j Residual Norm: 0.08792672 <>_0.1150 : -86.77753387 -0.82512615j Residual Norm: 0.08692505 <>_0.1175 : -87.24060438 -0.90816532j Residual Norm: 0.08574310 <>_0.1200 : -87.74890283 -1.01354218j Residual Norm: 0.08432253 <>_0.1225 : -88.31276288 -1.15335956j Residual Norm: 0.08258209 <>_0.1250 : -88.94583150 -1.34968059j Residual Norm: 0.08041188 <>_0.1275 : -89.66394346 -1.64558871j Residual Norm: 0.07767706 <>_0.1300 : -90.47365978 -2.13071798j Residual Norm: 0.07426012 <>_0.1325 : -91.30911106 -2.99227096j Residual Norm: 0.07021909 <>_0.1350 : -91.76112567 -4.50056636j Residual Norm: 0.06617203 <>_0.1375 : -90.74625048 -6.13945645j Residual Norm: 0.06365732 <>_0.1400 : -88.88984793 -5.77391138j Residual Norm: 0.06424968 <>_0.1425 : -88.66652816 -4.18727964j Residual Norm: 0.06775397 <>_0.1450 : -89.57726688 -3.15388501j Residual Norm: 0.07220361 <>_0.1475 : -90.76115986 -2.70079042j Residual Norm: 0.07597845 <>_0.1500 : -92.00391238 -2.58390014j Residual Norm: 0.07864041 <>_0.1525 : -93.29973778 -2.68994271j Residual Norm: 0.08033844 <>_0.1550 : -94.68451413 -3.00798078j Residual Norm: 0.08132249 <>_0.1575 : -96.18772613 -3.62035721j Residual Norm: 0.08176944 <>_0.1600 : -97.75109946 -4.74973119j Residual Norm: 0.08173118 <>_0.1625 : -98.89189073 -6.75246869j Residual Norm: 0.08111434 <>_0.1650 : -98.18619973 -9.03622518j Residual Norm: 0.07976981 <>_0.1675 : -96.42197095 -8.68167772j Residual Norm: 0.07785416 <>_0.1700 : -97.00517972 -6.87907295j Residual Norm: 0.07598255 <>_0.1725 : -99.11543079 -5.96193509j Residual Norm: 0.07455104 <>_0.1750 : -101.69856326 -5.92397876j Residual Norm: 0.07339093 <>_0.1775 : -104.49774991 -6.51910964j Residual Norm: 0.07210633 <>_0.1800 : -107.48514719 -7.58373263j Residual Norm: 0.07066869 <>_0.1825 : -110.84273546 -9.12675476j Residual Norm: 0.06980819 <>_0.1850 : -114.57120043 -11.22789762j Residual Norm: 0.06971487 <>_0.1875 : -119.29520795 -13.85435352j Residual Norm: 0.06992334 <>_0.1900 : -125.72494776 -18.24155864j Residual Norm: 0.06976057 <>_0.1925 : -133.83787631 -26.23392384j Residual Norm: 0.06932319 <>_0.1950 : -142.85899510 -41.19232750j Residual Norm: 0.06881547 <>_0.1975 : -147.27397425 -69.45050265j Residual Norm: 0.06833359 <>_0.2000 : -125.33770897 -111.01523194j Residual Norm: 0.06792715 <>_0.2025 : -64.32817422 -119.94849538j Residual Norm: 0.06763266 <>_0.2050 : -29.65664940 -80.69132788j Residual Norm: 0.06749756 <>_0.2075 : -30.06318880 -47.81925315j Residual Norm: 0.06758839 <>_0.2100 : -39.04706390 -30.08379692j Residual Norm: 0.06800758 <>_0.2125 : -47.96389958 -20.78878626j Residual Norm: 0.06895315 <>_0.2150 : -55.45607979 -15.82614976j Residual Norm: 0.07081603 <>_0.2175 : -61.46723327 -13.31299352j Residual Norm: 0.07408062 <>_0.2200 : -65.96994738 -11.92727754j Residual Norm: 0.07790272 <>_0.2225 : -69.90104871 -10.62271348j Residual Norm: 0.08011702 <>_0.2250 : -73.93639740 -9.86735231j Residual Norm: 0.08016194 <>_0.2275 : -77.94925646 -9.72562408j Residual Norm: 0.07715262 <>_0.2300 : -82.17098327 -10.40321442j Residual Norm: 0.07624452 <>_0.2325 : -86.28063564 -12.48181946j Residual Norm: 0.08070890 <>_0.2350 : -88.96599189 -16.04364478j Residual Norm: 0.08891784 <>_0.2375 : -89.38378455 -18.52703918j Residual Norm: 0.09582497 <>_0.2400 : -91.66018556 -18.67216560j Residual Norm: 0.09687833 <>_0.2425 : -97.39080296 -20.93595997j Residual Norm: 0.09305260 <>_0.2450 : -104.43184414 -28.34964821j Residual Norm: 0.08895207 <>_0.2475 : -108.99566100 -44.24885480j Residual Norm: 0.08710999 <>_0.2500 : -98.48059779 -68.84317312j Residual Norm: 0.08843539 <>_0.1000 : -191.93002790 -2.11626261j Residual Norm: 0.10397408 <>_0.1025 : -193.11750076 -2.23384982j Residual Norm: 0.10317665 <>_0.1050 : -194.37118203 -2.36121364j Residual Norm: 0.10234526 <>_0.1075 : -195.69660983 -2.50004858j Residual Norm: 0.10147454 <>_0.1100 : -197.10025750 -2.65256918j Residual Norm: 0.10055694 <>_0.1125 : -198.58979697 -2.82176471j Residual Norm: 0.09958159 <>_0.1150 : -200.17446883 -3.01182900j Residual Norm: 0.09853242 <>_0.1175 : -201.86560733 -3.22892226j Residual Norm: 0.09738508 <>_0.1200 : -203.67737451 -3.48259729j Residual Norm: 0.09610145 <>_0.1225 : -205.62770094 -3.78863541j Residual Norm: 0.09462004 <>_0.1250 : -207.73905431 -4.17506006j Residual Norm: 0.09283888 <>_0.1275 : -210.03676828 -4.69567602j Residual Norm: 0.09058720 <>_0.1300 : -212.53348024 -5.46122404j Residual Norm: 0.08759386 <>_0.1325 : -215.14462282 -6.69873248j Residual Norm: 0.08354876 <>_0.1350 : -217.33849626 -8.69522531j Residual Norm: 0.07873240 <>_0.1375 : -217.89437421 -10.58185059j Residual Norm: 0.07575687 <>_0.1400 : -218.22125971 -10.02914410j Residual Norm: 0.07776044 <>_0.1425 : -220.72150124 -8.74838201j Residual Norm: 0.08198483 <>_0.1450 : -224.39276884 -8.27614590j Residual Norm: 0.08498795 <>_0.1475 : -228.52524810 -8.47146326j Residual Norm: 0.08645748 <>_0.1500 : -233.02669444 -9.14481491j Residual Norm: 0.08695658 <>_0.1525 : -237.97874756 -10.28744183j Residual Norm: 0.08690454 <>_0.1550 : -243.50638223 -12.06746614j Residual Norm: 0.08651575 <>_0.1575 : -249.70044781 -14.92081096j Residual Norm: 0.08585482 <>_0.1600 : -256.31369670 -19.79824597j Residual Norm: 0.08484398 <>_0.1625 : -261.42187187 -28.16752953j Residual Norm: 0.08323655 <>_0.1650 : -259.36533551 -37.72035087j Residual Norm: 0.08073301 <>_0.1675 : -253.30598304 -36.90313527j Residual Norm: 0.07754181 <>_0.1700 : -256.83471219 -30.59124807j Residual Norm: 0.07460718 <>_0.1725 : -266.65079709 -28.35355927j Residual Norm: 0.07242770 <>_0.1750 : -278.17239456 -30.68718823j Residual Norm: 0.07066801 <>_0.1775 : -288.68630129 -36.79066607j Residual Norm: 0.06914840 <>_0.1800 : -296.42122984 -42.28737474j Residual Norm: 0.06866903 <>_0.1825 : -308.16954820 -44.35806159j Residual Norm: 0.06946338 <>_0.1850 : -327.05636635 -49.50906740j Residual Norm: 0.07014741 <>_0.1875 : -351.40967954 -60.99001898j Residual Norm: 0.07021557 <>_0.1900 : -381.61368266 -81.61647100j Residual Norm: 0.06992700 <>_0.1925 : -418.61587762 -118.11193010j Residual Norm: 0.06951669 <>_0.1950 : -459.59307818 -185.61823817j Residual Norm: 0.06908059 <>_0.1975 : -479.97245356 -312.70479176j Residual Norm: 0.06866213 <>_0.2000 : -382.25096894 -499.47702892j Residual Norm: 0.06828663 <>_0.2025 : -109.42488807 -539.89841061j Residual Norm: 0.06797391 <>_0.2050 : 45.02515942 -364.28990781j Residual Norm: 0.06774814 <>_0.2075 : 41.89078248 -217.54309661j Residual Norm: 0.06766532 <>_0.2100 : -0.02817435 -139.03578946j Residual Norm: 0.06786975 <>_0.2125 : -42.02212737 -99.01377284j Residual Norm: 0.06872352 <>_0.2150 : -77.89224817 -79.61373019j Residual Norm: 0.07104099 <>_0.2175 : -106.47237955 -73.16033148j Residual Norm: 0.07598887 <>_0.2200 : -125.75202224 -72.86603204j Residual Norm: 0.08322734 <>_0.2225 : -140.90824752 -72.76332396j Residual Norm: 0.09200717 <>_0.2250 : -151.74712823 -75.86504505j Residual Norm: 0.10370147 <>_0.2275 : -158.83393790 -72.68763680j Residual Norm: 0.11126908 <>_0.2300 : -175.46974502 -68.70728919j Residual Norm: 0.10973105 <>_0.2325 : -195.52626554 -75.98197713j Residual Norm: 0.10317041 <>_0.2350 : -205.79906908 -92.28912948j Residual Norm: 0.09459515 <>_0.2375 : -206.01847401 -98.74924294j Residual Norm: 0.08607466 <>_0.2400 : -220.50460500 -96.13771405j Residual Norm: 0.08166140 <>_0.2425 : -251.35066094 -107.27396553j Residual Norm: 0.08041182 <>_0.2450 : -287.75741838 -145.01629094j Residual Norm: 0.08071267 <>_0.2475 : -310.98195388 -226.13214446j Residual Norm: 0.08260164 <>_0.2500 : -256.49528133 -351.59744415j Residual Norm: 0.08650861 * 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 * 116.15 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 : -281.30555324 -10.35515782j Residual Norm: 0.01779873 <>_0.1025 : -287.18539439 -11.70565152j Residual Norm: 0.01771845 <>_0.1050 : -293.83240770 -13.35384958j Residual Norm: 0.01764563 <>_0.1075 : -301.41259620 -15.39858274j Residual Norm: 0.01758127 <>_0.1100 : -310.14433853 -17.98350716j Residual Norm: 0.01752636 <>_0.1125 : -320.31979665 -21.32371017j Residual Norm: 0.01748193 <>_0.1150 : -332.33662385 -25.75243437j Residual Norm: 0.01744900 <>_0.1175 : -346.74470906 -31.80694469j Residual Norm: 0.01742859 <>_0.1200 : -364.31230919 -40.39468108j Residual Norm: 0.01742171 <>_0.1225 : -386.10525492 -53.13381754j Residual Norm: 0.01742939 <>_0.1250 : -413.51215767 -73.09493025j Residual Norm: 0.01745274 <>_0.1275 : -447.84996056 -106.50051409j Residual Norm: 0.01749283 <>_0.1300 : -487.73522118 -166.56946070j Residual Norm: 0.01754972 <>_0.1325 : -515.87864383 -279.24501310j Residual Norm: 0.01761600 <>_0.1350 : -455.03760874 -460.05866184j Residual Norm: 0.01764786 <>_0.1375 : -209.55947627 -560.50776868j Residual Norm: 0.01755047 <>_0.1400 : 0.91953612 -420.26103131j Residual Norm: 0.01742259 <>_0.1425 : 31.03066921 -251.61309003j Residual Norm: 0.01739969 <>_0.1450 : -4.39096653 -153.90402228j Residual Norm: 0.01741703 <>_0.1475 : -45.65065521 -102.32864664j Residual Norm: 0.01742731 <>_0.1500 : -81.17856623 -73.90616939j Residual Norm: 0.01741688 <>_0.1525 : -110.74533371 -57.43636222j Residual Norm: 0.01738606 <>_0.1550 : -135.89169281 -47.68244489j Residual Norm: 0.01734702 <>_0.1575 : -158.10443816 -42.12592113j Residual Norm: 0.01733335 <>_0.1600 : -178.56501456 -39.57270841j Residual Norm: 0.01742587 <>_0.1625 : -198.15763337 -39.48643399j Residual Norm: 0.01774387 <>_0.1650 : -217.83869177 -41.56690961j Residual Norm: 0.01812820 <>_0.1675 : -239.00955656 -46.40276111j Residual Norm: 0.01834480 <>_0.1700 : -262.74718899 -55.71345527j Residual Norm: 0.01863335 <>_0.1725 : -290.02322813 -72.57372146j Residual Norm: 0.01913967 <>_0.1750 : -320.89275056 -103.43988147j Residual Norm: 0.01991257 <>_0.1775 : -349.64657195 -161.25749306j Residual Norm: 0.02096991 <>_0.1800 : -346.41394314 -264.14977987j Residual Norm: 0.02212262 <>_0.1825 : -231.47737463 -371.29828831j Residual Norm: 0.02326288 <>_0.1850 : -64.96759479 -323.36242147j Residual Norm: 0.02447641 <>_0.1875 : -22.15322191 -204.55685337j Residual Norm: 0.02577601 <>_0.1900 : -45.86049083 -131.23077130j Residual Norm: 0.02700059 <>_0.1925 : -79.69272677 -96.85480542j Residual Norm: 0.02742628 <>_0.1950 : -109.29683135 -86.08851876j Residual Norm: 0.02695764 <>_0.1975 : -125.68984212 -91.55762036j Residual Norm: 0.02721064 <>_0.2000 : -120.26298954 -93.07431653j Residual Norm: 0.02929690 <>_0.2025 : -118.65746730 -73.97495459j Residual Norm: 0.03271268 <>_0.2050 : -133.43541655 -56.98543918j Residual Norm: 0.03639219 <>_0.2075 : -152.84984193 -50.21388494j Residual Norm: 0.04040325 <>_0.2100 : -170.75917207 -52.24068075j Residual Norm: 0.04518994 <>_0.2125 : -180.90463011 -60.65223955j Residual Norm: 0.05021256 <>_0.2150 : -180.94001476 -62.24312579j Residual Norm: 0.05308125 <>_0.2175 : -188.63074839 -53.63706203j Residual Norm: 0.05244920 <>_0.2200 : -206.18417326 -49.18527830j Residual Norm: 0.04992674 <>_0.2225 : -227.50311686 -51.87882061j Residual Norm: 0.04723894 <>_0.2250 : -250.77063795 -62.37302670j Residual Norm: 0.04556042 <>_0.2275 : -273.48430162 -84.38916471j Residual Norm: 0.04538045 <>_0.2300 : -283.97020294 -120.90419628j Residual Norm: 0.04717324 <>_0.2325 : -268.80096493 -149.95344778j Residual Norm: 0.05024185 <>_0.2350 : -262.10304239 -153.31157182j Residual Norm: 0.05229773 <>_0.2375 : -280.03811847 -169.49533950j Residual Norm: 0.05518078 <>_0.2400 : -288.80009402 -217.28144876j Residual Norm: 0.05960560 <>_0.2425 : -269.86943041 -276.53232819j Residual Norm: 0.06365866 <>_0.2450 : -202.27629402 -343.18885726j Residual Norm: 0.06513575 <>_0.2475 : -86.63317033 -328.34912170j Residual Norm: 0.06650797 <>_0.2500 : -42.94947771 -261.40337549j Residual Norm: 0.07111842 <>_0.1000 : -84.96933256 -0.55841545j Residual Norm: 0.01750191 <>_0.1025 : -85.28305317 -0.59464899j Residual Norm: 0.01755228 <>_0.1050 : -85.61722094 -0.63529080j Residual Norm: 0.01760490 <>_0.1075 : -85.97431312 -0.68147011j Residual Norm: 0.01765967 <>_0.1100 : -86.35741342 -0.73477379j Residual Norm: 0.01771636 <>_0.1125 : -86.77043346 -0.79750647j Residual Norm: 0.01777451 <>_0.1150 : -87.21843603 -0.87314426j Residual Norm: 0.01783328 <>_0.1175 : -87.70810619 -0.96716414j Residual Norm: 0.01789127 <>_0.1200 : -88.24841243 -1.08864267j Residual Norm: 0.01794609 <>_0.1225 : -88.85139712 -1.25352414j Residual Norm: 0.01799385 <>_0.1250 : -89.53244973 -1.49172630j Residual Norm: 0.01802832 <>_0.1275 : -90.30653574 -1.86340504j Residual Norm: 0.01804008 <>_0.1300 : -91.16287070 -2.49566383j Residual Norm: 0.01801597 <>_0.1325 : -91.93767447 -3.63633964j Residual Norm: 0.01793858 <>_0.1350 : -91.89409681 -5.42444488j Residual Norm: 0.01778305 <>_0.1375 : -90.15969854 -6.42354595j Residual Norm: 0.01758719 <>_0.1400 : -88.86607650 -5.18551702j Residual Norm: 0.01765527 <>_0.1425 : -89.31885126 -3.74415678j Residual Norm: 0.01807784 <>_0.1450 : -90.44313175 -3.00189873j Residual Norm: 0.01867666 <>_0.1475 : -91.70731277 -2.73629720j Residual Norm: 0.01936435 <>_0.1500 : -93.02730881 -2.76130633j Residual Norm: 0.02014363 <>_0.1525 : -94.42694293 -3.02530818j Residual Norm: 0.02106492 <>_0.1550 : -95.94021119 -3.58602796j Residual Norm: 0.02220100 <>_0.1575 : -97.53383687 -4.64362469j Residual Norm: 0.02361194 <>_0.1600 : -98.82023577 -6.56998674j Residual Norm: 0.02524823 <>_0.1625 : -98.41734505 -9.09707076j Residual Norm: 0.02676597 <>_0.1650 : -96.32471975 -9.27629078j Residual Norm: 0.02751253 <>_0.1675 : -96.38563077 -7.32848722j Residual Norm: 0.02714316 <>_0.1700 : -98.33623215 -6.13231133j Residual Norm: 0.02609768 <>_0.1725 : -100.87750904 -5.90488169j Residual Norm: 0.02501133 <>_0.1750 : -103.66611238 -6.36449469j Residual Norm: 0.02422642 <>_0.1775 : -106.63714913 -7.36642487j Residual Norm: 0.02391091 <>_0.1800 : -109.90504605 -8.85031912j Residual Norm: 0.02392692 <>_0.1825 : -113.50449157 -10.93520280j Residual Norm: 0.02387803 <>_0.1850 : -117.84583886 -13.45364689j Residual Norm: 0.02387467 <>_0.1875 : -123.86441152 -17.42196812j Residual Norm: 0.02418827 <>_0.1900 : -131.57953017 -24.72561657j Residual Norm: 0.02466944 <>_0.1925 : -140.28178119 -38.40745123j Residual Norm: 0.02494732 <>_0.1950 : -145.34946820 -64.32514592j Residual Norm: 0.02510951 <>_0.1975 : -127.39376515 -104.11620238j Residual Norm: 0.02558404 <>_0.2000 : -69.95200102 -117.26505219j Residual Norm: 0.02633324 <>_0.2025 : -33.01303779 -80.92895126j Residual Norm: 0.02727414 <>_0.2050 : -31.92744905 -47.95984019j Residual Norm: 0.02838780 <>_0.2075 : -40.41992609 -29.94029325j Residual Norm: 0.02971242 <>_0.2100 : -49.10296300 -20.46181500j Residual Norm: 0.03131205 <>_0.2125 : -56.42790257 -15.27718863j Residual Norm: 0.03326128 <>_0.2150 : -62.48773534 -12.34460613j Residual Norm: 0.03595606 <>_0.2175 : -67.65212522 -10.78409178j Residual Norm: 0.04060935 <>_0.2200 : -71.94968277 -10.22792687j Residual Norm: 0.04763790 <>_0.2225 : -75.41921528 -9.89635885j Residual Norm: 0.05388316 <>_0.2250 : -79.06939718 -9.57083675j Residual Norm: 0.05717990 <>_0.2275 : -83.02957273 -10.11277897j Residual Norm: 0.06109084 <>_0.2300 : -86.51030046 -11.77281663j Residual Norm: 0.06624828 <>_0.2325 : -88.86386525 -13.41823164j Residual Norm: 0.06821866 <>_0.2350 : -91.87625263 -14.12128135j Residual Norm: 0.06366401 <>_0.2375 : -96.69427827 -15.78993389j Residual Norm: 0.05696442 <>_0.2400 : -102.36602364 -19.90531959j Residual Norm: 0.05667916 <>_0.2425 : -108.04751203 -27.14929364j Residual Norm: 0.05928456 <>_0.2450 : -111.88718057 -38.80112916j Residual Norm: 0.06162160 <>_0.2475 : -112.22249650 -54.02152684j Residual Norm: 0.06639273 <>_0.2500 : -104.74749436 -78.04521744j Residual Norm: 0.06770484 <>_0.1000 : -193.36273759 -2.19031703j Residual Norm: 0.02090210 <>_0.1025 : -194.59210170 -2.31462033j Residual Norm: 0.02085464 <>_0.1050 : -195.89148690 -2.44968332j Residual Norm: 0.02080975 <>_0.1075 : -197.26698303 -2.59744962j Residual Norm: 0.02076796 <>_0.1100 : -198.72574661 -2.76048541j Residual Norm: 0.02072981 <>_0.1125 : -200.27631040 -2.94229722j Residual Norm: 0.02069588 <>_0.1150 : -201.92901944 -3.14787769j Residual Norm: 0.02066661 <>_0.1175 : -203.69664700 -3.38469286j Residual Norm: 0.02064218 <>_0.1200 : -205.59523450 -3.66457423j Residual Norm: 0.02062202 <>_0.1225 : -207.64506222 -4.00758069j Residual Norm: 0.02060373 <>_0.1250 : -209.87089612 -4.45040746j Residual Norm: 0.02058065 <>_0.1275 : -212.29692787 -5.06564998j Residual Norm: 0.02053592 <>_0.1300 : -214.91371074 -6.00467955j Residual Norm: 0.02042963 <>_0.1325 : -217.51452342 -7.55078286j Residual Norm: 0.02018076 <>_0.1350 : -219.20302231 -9.75477786j Residual Norm: 0.01970878 <>_0.1375 : -219.34217392 -10.70246062j Residual Norm: 0.01920359 <>_0.1400 : -220.76518571 -9.53339665j Residual Norm: 0.01911797 <>_0.1425 : -224.07220743 -8.67800216j Residual Norm: 0.01942938 <>_0.1450 : -228.13613782 -8.64262944j Residual Norm: 0.01988320 <>_0.1475 : -232.62218390 -9.20150857j Residual Norm: 0.02039304 <>_0.1500 : -237.56070350 -10.28385322j Residual Norm: 0.02098097 <>_0.1525 : -243.07347036 -12.02467774j Residual Norm: 0.02170702 <>_0.1550 : -249.26985402 -14.83596813j Residual Norm: 0.02264692 <>_0.1575 : -255.98152579 -19.64774562j Residual Norm: 0.02386583 <>_0.1600 : -261.56741981 -28.07737382j Residual Norm: 0.02532859 <>_0.1625 : -260.22833667 -39.04891757j Residual Norm: 0.02670347 <>_0.1650 : -251.97244924 -40.25240696j Residual Norm: 0.02730227 <>_0.1675 : -252.93725141 -32.71020817j Residual Norm: 0.02671887 <>_0.1700 : -262.00663096 -28.68645837j Residual Norm: 0.02541963 <>_0.1725 : -273.53751052 -29.47392316j Residual Norm: 0.02413184 <>_0.1750 : -285.06457307 -34.32480928j Residual Norm: 0.02336209 <>_0.1775 : -294.11704236 -40.75790398j Residual Norm: 0.02354412 <>_0.1800 : -304.38648665 -43.93224872j Residual Norm: 0.02439812 <>_0.1825 : -321.68575139 -48.35378705j Residual Norm: 0.02505977 <>_0.1850 : -344.83672104 -58.75805342j Residual Norm: 0.02558224 <>_0.1875 : -373.59402068 -78.00406415j Residual Norm: 0.02633186 <>_0.1900 : -408.41142420 -112.13585337j Residual Norm: 0.02727294 <>_0.1925 : -446.64663432 -173.95344547j Residual Norm: 0.02743533 <>_0.1950 : -469.06495768 -288.99291092j Residual Norm: 0.02660411 <>_0.1975 : -390.24580682 -465.82188794j Residual Norm: 0.02630900 <>_0.2000 : -136.05826465 -525.17546817j Residual Norm: 0.02673420 <>_0.2025 : 27.35488053 -364.52491517j Residual Norm: 0.02768676 <>_0.2050 : 30.67377479 -219.07076732j Residual Norm: 0.02935235 <>_0.2075 : -9.03491733 -141.45661657j Residual Norm: 0.03227961 <>_0.2100 : -48.81262531 -104.30020611j Residual Norm: 0.03727882 <>_0.2125 : -77.81186814 -88.49515089j Residual Norm: 0.04380778 <>_0.2150 : -94.60478022 -76.52408434j Residual Norm: 0.04757666 <>_0.2175 : -112.73730151 -62.15215434j Residual Norm: 0.04792109 <>_0.2200 : -134.23489339 -53.37778533j Residual Norm: 0.05003284 <>_0.2225 : -155.19989698 -49.91434406j Residual Norm: 0.05220256 <>_0.2250 : -176.39449656 -50.60137024j Residual Norm: 0.04920773 <>_0.2275 : -197.58782170 -57.61316413j Residual Norm: 0.04525568 <>_0.2300 : -214.28786826 -73.00216327j Residual Norm: 0.04519462 <>_0.2325 : -218.04363097 -90.44808438j Residual Norm: 0.04835355 <>_0.2350 : -215.85763704 -93.47401955j Residual Norm: 0.04774619 <>_0.2375 : -229.70200400 -88.45940193j Residual Norm: 0.04647008 <>_0.2400 : -257.15680807 -94.88074957j Residual Norm: 0.05025481 <>_0.2425 : -290.23994403 -117.00842529j Residual Norm: 0.05694956 <>_0.2450 : -325.45029348 -162.16427741j Residual Norm: 0.06210988 <>_0.2475 : -352.01343428 -244.12158768j Residual Norm: 0.06688213 <>_0.2500 : -323.26450080 -385.36977572j Residual Norm: 0.06853897 * 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 * 115.85 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 : -281.43942836 -10.38178899j Residual Norm: 0.00326366 <>_0.1025 : -287.33442014 -11.73853293j Residual Norm: 0.00329457 <>_0.1050 : -294.00007451 -13.39507493j Residual Norm: 0.00332880 <>_0.1075 : -301.60351099 -15.45118482j Residual Norm: 0.00336658 <>_0.1100 : -310.36468148 -18.05200168j Residual Norm: 0.00340814 <>_0.1125 : -320.57799925 -21.41503702j Residual Norm: 0.00345372 <>_0.1150 : -332.64437748 -25.87765757j Residual Norm: 0.00350354 <>_0.1175 : -347.11843521 -31.98447366j Residual Norm: 0.00355783 <>_0.1200 : -364.77512052 -40.65671575j Residual Norm: 0.00361682 <>_0.1225 : -386.68870075 -53.54003267j Residual Norm: 0.00368073 <>_0.1250 : -414.25331177 -73.76328391j Residual Norm: 0.00374978 <>_0.1275 : -448.76132447 -107.67901016j Residual Norm: 0.00382409 <>_0.1300 : -488.63755725 -168.78728996j Residual Norm: 0.00390324 <>_0.1325 : -515.63948659 -283.35587172j Residual Norm: 0.00398392 <>_0.1350 : -450.13767436 -464.82880996j Residual Norm: 0.00405120 <>_0.1375 : -201.59073852 -558.51082069j Residual Norm: 0.00408088 <>_0.1400 : 3.27646971 -414.42877589j Residual Norm: 0.00411329 <>_0.1425 : 30.07227908 -247.80293978j Residual Norm: 0.00418062 <>_0.1450 : -5.86429126 -151.88104597j Residual Norm: 0.00425807 <>_0.1475 : -46.97633848 -101.22518749j Residual Norm: 0.00433169 <>_0.1500 : -82.29432356 -73.26951066j Residual Norm: 0.00439714 <>_0.1525 : -111.69536432 -57.05565282j Residual Norm: 0.00445305 <>_0.1550 : -136.72715189 -47.45714336j Residual Norm: 0.00450000 <>_0.1575 : -158.86786351 -42.00773029j Residual Norm: 0.00454260 <>_0.1600 : -179.28981305 -39.53990937j Residual Norm: 0.00459517 <>_0.1625 : -198.87618906 -39.52469659j Residual Norm: 0.00468186 <>_0.1650 : -218.61813617 -41.68856216j Residual Norm: 0.00477440 <>_0.1675 : -239.89743094 -46.69194462j Residual Norm: 0.00482992 <>_0.1700 : -263.77440450 -56.27880772j Residual Norm: 0.00489572 <>_0.1725 : -291.23626494 -73.63101323j Residual Norm: 0.00501205 <>_0.1750 : -322.27664614 -105.50095620j Residual Norm: 0.00522865 <>_0.1775 : -350.55370990 -165.63709726j Residual Norm: 0.00561351 <>_0.1800 : -342.26484914 -271.85705504j Residual Norm: 0.00607436 <>_0.1825 : -217.79550929 -371.11653559j Residual Norm: 0.00653628 <>_0.1850 : -60.62611522 -311.99962290j Residual Norm: 0.00694195 <>_0.1875 : -25.12043587 -198.20767985j Residual Norm: 0.00696000 <>_0.1900 : -48.67590145 -128.18175006j Residual Norm: 0.00680491 <>_0.1925 : -82.10534507 -94.81425574j Residual Norm: 0.00697351 <>_0.1950 : -111.39891333 -84.42419805j Residual Norm: 0.00782564 <>_0.1975 : -128.27532494 -88.74602660j Residual Norm: 0.01058581 <>_0.2000 : -128.32961886 -92.25619433j Residual Norm: 0.01548070 <>_0.2025 : -122.76517014 -82.66305465j Residual Norm: 0.01895182 <>_0.2050 : -128.33886352 -63.42219389j Residual Norm: 0.01967212 <>_0.2075 : -144.97975279 -50.27711107j Residual Norm: 0.01943667 <>_0.2100 : -163.87643081 -45.58423226j Residual Norm: 0.01924492 <>_0.2125 : -181.17873607 -47.69611496j Residual Norm: 0.01907361 <>_0.2150 : -192.70164536 -53.77799108j Residual Norm: 0.01838089 <>_0.2175 : -200.37022389 -54.85302933j Residual Norm: 0.01726275 <>_0.2200 : -214.94592261 -54.13555837j Residual Norm: 0.01717398 <>_0.2225 : -233.32894870 -60.25553962j Residual Norm: 0.01810652 <>_0.2250 : -249.95590753 -71.66472167j Residual Norm: 0.01800602 <>_0.2275 : -268.51084842 -87.03537767j Residual Norm: 0.01610580 <>_0.2300 : -284.78348406 -116.37808332j Residual Norm: 0.01481630 <>_0.2325 : -280.61279099 -149.93190458j Residual Norm: 0.01498371 <>_0.2350 : -276.26414525 -165.67057604j Residual Norm: 0.01653855 <>_0.2375 : -289.09197331 -193.57080349j Residual Norm: 0.02014844 <>_0.2400 : -292.22548738 -260.58841484j Residual Norm: 0.02379094 <>_0.2425 : -214.18701164 -350.04731442j Residual Norm: 0.02679119 <>_0.2450 : -73.71348695 -324.46593001j Residual Norm: 0.03012050 <>_0.2475 : -30.71881916 -226.81230122j Residual Norm: 0.03458448 <>_0.2500 : -44.73025044 -166.34639210j Residual Norm: 0.04132849 <>_0.1000 : -84.97910505 -0.55940039j Residual Norm: 0.00310354 <>_0.1025 : -85.29338558 -0.59577934j Residual Norm: 0.00313178 <>_0.1050 : -85.62819540 -0.63660214j Residual Norm: 0.00316227 <>_0.1075 : -85.98603117 -0.68301141j Residual Norm: 0.00319529 <>_0.1100 : -86.37000271 -0.73661448j Residual Norm: 0.00323117 <>_0.1125 : -86.78405744 -0.79974842j Residual Norm: 0.00327029 <>_0.1150 : -87.23330806 -0.87594300j Residual Norm: 0.00331314 <>_0.1175 : -87.72450982 -0.97076849j Residual Norm: 0.00336026 <>_0.1200 : -88.26672863 -1.09347280j Residual Norm: 0.00341230 <>_0.1225 : -88.87213099 -1.26033529j Residual Norm: 0.00346992 <>_0.1250 : -89.55620720 -1.50197376j Residual Norm: 0.00353363 <>_0.1275 : -90.33369557 -1.88008869j Residual Norm: 0.00360315 <>_0.1300 : -91.19170567 -2.52511139j Residual Norm: 0.00367563 <>_0.1325 : -91.95570661 -3.68890231j Residual Norm: 0.00374058 <>_0.1350 : -91.86125837 -5.48769432j Residual Norm: 0.00377031 <>_0.1375 : -90.09142267 -6.41411325j Residual Norm: 0.00374799 <>_0.1400 : -88.85894506 -5.13366193j Residual Norm: 0.00375843 <>_0.1425 : -89.34980989 -3.71349415j Residual Norm: 0.00382872 <>_0.1450 : -90.48365215 -2.99122037j Residual Norm: 0.00392514 <>_0.1475 : -91.75138991 -2.73811649j Residual Norm: 0.00404008 <>_0.1500 : -93.07545885 -2.77334925j Residual Norm: 0.00417336 <>_0.1525 : -94.48087121 -3.04997077j Residual Norm: 0.00432392 <>_0.1550 : -96.00014859 -3.63181767j Residual Norm: 0.00448715 <>_0.1575 : -97.58983930 -4.72962767j Residual Norm: 0.00464894 <>_0.1600 : -98.81748489 -6.71660229j Residual Norm: 0.00477575 <>_0.1625 : -98.24898527 -9.19153074j Residual Norm: 0.00481441 <>_0.1650 : -96.20591787 -9.13254969j Residual Norm: 0.00474380 <>_0.1675 : -96.45727970 -7.18884666j Residual Norm: 0.00464987 <>_0.1700 : -98.47275057 -6.07530492j Residual Norm: 0.00465579 <>_0.1725 : -101.03307061 -5.90437979j Residual Norm: 0.00480073 <>_0.1750 : -103.83749658 -6.40323734j Residual Norm: 0.00506864 <>_0.1775 : -106.84719069 -7.44172946j Residual Norm: 0.00545682 <>_0.1800 : -110.16500124 -9.02762811j Residual Norm: 0.00591793 <>_0.1825 : -113.72751655 -11.22096736j Residual Norm: 0.00624009 <>_0.1850 : -118.08767836 -13.79113559j Residual Norm: 0.00634643 <>_0.1875 : -124.19635316 -17.92787097j Residual Norm: 0.00647356 <>_0.1900 : -132.00094347 -25.61616121j Residual Norm: 0.00670737 <>_0.1925 : -140.57971089 -40.17085025j Residual Norm: 0.00716360 <>_0.1950 : -144.18506352 -67.58731425j Residual Norm: 0.00785976 <>_0.1975 : -121.64874424 -106.34460369j Residual Norm: 0.00881517 <>_0.2000 : -64.76118755 -112.34675825j Residual Norm: 0.00989490 <>_0.2025 : -33.57112796 -75.90312039j Residual Norm: 0.01078346 <>_0.2050 : -33.87492630 -45.36859387j Residual Norm: 0.01137341 <>_0.2075 : -42.32559460 -28.63963531j Residual Norm: 0.01206658 <>_0.2100 : -50.81781287 -19.83846454j Residual Norm: 0.01301823 <>_0.2125 : -57.98047156 -15.11673455j Residual Norm: 0.01413672 <>_0.2150 : -63.78168794 -12.59162760j Residual Norm: 0.01508366 <>_0.2175 : -68.59376588 -11.10658020j Residual Norm: 0.01594352 <>_0.2200 : -73.02061409 -10.50010262j Residual Norm: 0.01799116 <>_0.2225 : -76.69136769 -10.99133585j Residual Norm: 0.02147739 <>_0.2250 : -78.89304423 -11.47923211j Residual Norm: 0.02503543 <>_0.2275 : -81.34285191 -10.66163276j Residual Norm: 0.02682737 <>_0.2300 : -85.22874145 -10.18551343j Residual Norm: 0.02750685 <>_0.2325 : -89.83564562 -10.85490182j Residual Norm: 0.02828249 <>_0.2350 : -94.86553072 -12.77550549j Residual Norm: 0.02880200 <>_0.2375 : -100.22786274 -16.12279532j Residual Norm: 0.02753743 <>_0.2400 : -106.31288468 -21.38349136j Residual Norm: 0.02524183 <>_0.2425 : -113.05807310 -30.68975442j Residual Norm: 0.02560585 <>_0.2450 : -118.18176909 -47.37115841j Residual Norm: 0.02870002 <>_0.2475 : -111.53230875 -75.36765125j Residual Norm: 0.03254848 <>_0.2500 : -74.58628769 -94.41904618j Residual Norm: 0.03716627 <>_0.1000 : -193.40433936 -2.19307654j Residual Norm: 0.00354119 <>_0.1025 : -194.63526944 -2.31770221j Residual Norm: 0.00354571 <>_0.1050 : -195.93640356 -2.45315030j Residual Norm: 0.00355204 <>_0.1075 : -197.31386631 -2.60138431j Residual Norm: 0.00356050 <>_0.1100 : -198.77485919 -2.76499975j Residual Norm: 0.00357153 <>_0.1125 : -200.32797423 -2.94754818j Residual Norm: 0.00358568 <>_0.1150 : -201.98363605 -3.15409458j Residual Norm: 0.00360366 <>_0.1175 : -203.75472585 -3.39222772j Residual Norm: 0.00362639 <>_0.1200 : -205.65743046 -3.67400028j Residual Norm: 0.00365511 <>_0.1225 : -207.71221191 -4.01989781j Residual Norm: 0.00369146 <>_0.1250 : -209.94398725 -4.46749926j Residual Norm: 0.00373744 <>_0.1275 : -212.37666310 -5.09133726j Residual Norm: 0.00379487 <>_0.1300 : -214.99801113 -6.04688450j Residual Norm: 0.00386262 <>_0.1325 : -217.58723263 -7.62156871j Residual Norm: 0.00392671 <>_0.1350 : -219.21616343 -9.83216140j Residual Norm: 0.00394197 <>_0.1375 : -219.33689598 -10.68901850j Residual Norm: 0.00386302 <>_0.1400 : -220.84040724 -9.49404895j Residual Norm: 0.00375606 <>_0.1425 : -224.18847460 -8.66907727j Residual Norm: 0.00371077 <>_0.1450 : -228.27048178 -8.65952106j Residual Norm: 0.00373158 <>_0.1475 : -232.77325588 -9.24061072j Residual Norm: 0.00379471 <>_0.1500 : -237.73319162 -10.35023249j Residual Norm: 0.00388585 <>_0.1525 : -243.27309392 -12.13486946j Residual Norm: 0.00400015 <>_0.1550 : -249.49579850 -15.02817625j Residual Norm: 0.00413618 <>_0.1575 : -256.19088499 -20.00209644j Residual Norm: 0.00428890 <>_0.1600 : -261.53137375 -28.67745619j Residual Norm: 0.00443780 <>_0.1625 : -259.50639267 -39.42202516j Residual Norm: 0.00453378 <>_0.1650 : -251.47334036 -39.63379400j Residual Norm: 0.00452503 <>_0.1675 : -253.23940812 -32.13437977j Residual Norm: 0.00444883 <>_0.1700 : -262.56139657 -28.50145703j Residual Norm: 0.00444713 <>_0.1725 : -274.08087928 -29.60327954j Residual Norm: 0.00469464 <>_0.1750 : -285.34183882 -34.60406714j Residual Norm: 0.00540525 <>_0.1775 : -294.30379135 -40.46563705j Residual Norm: 0.00654591 <>_0.1800 : -305.70563858 -43.55522944j Residual Norm: 0.00743612 <>_0.1825 : -323.63862980 -49.10066149j Residual Norm: 0.00788628 <>_0.1850 : -346.52529990 -60.74456511j Residual Norm: 0.00822416 <>_0.1875 : -374.44037569 -80.59822659j Residual Norm: 0.00825844 <>_0.1900 : -409.29963149 -114.85790995j Residual Norm: 0.00799523 <>_0.1925 : -448.40595991 -178.97134009j Residual Norm: 0.00797927 <>_0.1950 : -467.25191100 -299.99064014j Residual Norm: 0.00839247 <>_0.1975 : -373.78915847 -474.98550302j Residual Norm: 0.00953307 <>_0.2000 : -121.70973691 -514.09198431j Residual Norm: 0.01162574 <>_0.2025 : 28.66896084 -357.07557315j Residual Norm: 0.01397648 <>_0.2050 : 34.10636401 -215.61790935j Residual Norm: 0.01537935 <>_0.2075 : -3.42604543 -136.18342054j Residual Norm: 0.01623229 <>_0.2100 : -42.97405979 -94.67970512j Residual Norm: 0.01711809 <>_0.2125 : -76.61321525 -73.02704028j Residual Norm: 0.01795549 <>_0.2150 : -103.35882339 -61.88220557j Residual Norm: 0.01810524 <>_0.2175 : -125.19037827 -54.37334447j Residual Norm: 0.01767951 <>_0.2200 : -146.81726656 -49.63732447j Residual Norm: 0.01821131 <>_0.2225 : -168.23411178 -49.66135903j Residual Norm: 0.01912587 <>_0.2250 : -188.34667898 -54.05443165j Residual Norm: 0.01869889 <>_0.2275 : -208.02429633 -63.40873362j Residual Norm: 0.01733107 <>_0.2300 : -222.77048615 -81.78686227j Residual Norm: 0.01729730 <>_0.2325 : -221.07384967 -99.12787932j Residual Norm: 0.01962609 <>_0.2350 : -221.17119081 -96.72310072j Residual Norm: 0.02386787 <>_0.2375 : -240.63683198 -95.35660837j Residual Norm: 0.02632632 <>_0.2400 : -271.07362246 -107.40984240j Residual Norm: 0.02577772 <>_0.2425 : -309.06541004 -141.66352810j Residual Norm: 0.02612269 <>_0.2450 : -341.91915576 -216.32300023j Residual Norm: 0.02850957 <>_0.2475 : -317.67130701 -347.01347766j Residual Norm: 0.03234507 <>_0.2500 : -153.09758886 -437.80075129j Residual Norm: 0.03739202 * 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 * 115.88 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 : -281.44466427 -10.38310191j Residual Norm: 0.00057699 <>_0.1025 : -287.34040306 -11.74016764j Residual Norm: 0.00058492 <>_0.1050 : -294.00698393 -13.39714132j Residual Norm: 0.00059336 <>_0.1075 : -301.61158490 -15.45384260j Residual Norm: 0.00060232 <>_0.1100 : -310.37424053 -18.05548939j Residual Norm: 0.00061183 <>_0.1125 : -320.58948260 -21.41972244j Residual Norm: 0.00062188 <>_0.1150 : -332.65839636 -25.88412885j Residual Norm: 0.00063249 <>_0.1175 : -347.13585076 -31.99371248j Residual Norm: 0.00064363 <>_0.1200 : -364.79714738 -40.67044447j Residual Norm: 0.00065529 <>_0.1225 : -386.71699674 -53.56145296j Residual Norm: 0.00066745 <>_0.1250 : -414.28980912 -73.79874272j Residual Norm: 0.00068005 <>_0.1275 : -448.80656472 -107.74188365j Residual Norm: 0.00069304 <>_0.1300 : -488.68149705 -168.90613202j Residual Norm: 0.00070629 <>_0.1325 : -515.61979516 -283.57622244j Residual Norm: 0.00071957 <>_0.1350 : -449.86362364 -465.07939151j Residual Norm: 0.00073221 <>_0.1375 : -201.15999576 -558.38874351j Residual Norm: 0.00074332 <>_0.1400 : 3.39730063 -414.10840804j Residual Norm: 0.00075421 <>_0.1425 : 30.01744607 -247.59595129j Residual Norm: 0.00076566 <>_0.1450 : -5.94508817 -151.77091560j Residual Norm: 0.00077665 <>_0.1475 : -47.04836297 -101.16474137j Residual Norm: 0.00078668 <>_0.1500 : -82.35449841 -73.23430081j Residual Norm: 0.00079576 <>_0.1525 : -111.74615926 -57.03425964j Residual Norm: 0.00080436 <>_0.1550 : -136.77135450 -47.44406674j Residual Norm: 0.00081364 <>_0.1575 : -158.90779470 -42.00024074j Residual Norm: 0.00082634 <>_0.1600 : -179.32741735 -39.53665615j Residual Norm: 0.00084852 <>_0.1625 : -198.91365291 -39.52500002j Residual Norm: 0.00088767 <>_0.1650 : -218.65892973 -41.69383556j Residual Norm: 0.00092939 <>_0.1675 : -239.94343175 -46.70666906j Residual Norm: 0.00096067 <>_0.1700 : -263.82713354 -56.30884752j Residual Norm: 0.00100025 <>_0.1725 : -291.29787399 -73.68883617j Residual Norm: 0.00106026 <>_0.1750 : -322.34448384 -105.61753757j Residual Norm: 0.00115640 <>_0.1775 : -350.57538261 -165.89311562j Residual Norm: 0.00131355 <>_0.1800 : -341.92022372 -272.25067838j Residual Norm: 0.00150165 <>_0.1825 : -217.06063527 -370.80562034j Residual Norm: 0.00168399 <>_0.1850 : -60.73310408 -311.46201069j Residual Norm: 0.00179592 <>_0.1875 : -25.20985525 -198.00088435j Residual Norm: 0.00170625 <>_0.1900 : -48.83270061 -127.97264699j Residual Norm: 0.00161264 <>_0.1925 : -82.32307596 -94.69381790j Residual Norm: 0.00170225 <>_0.1950 : -111.67357771 -84.36386013j Residual Norm: 0.00206862 <>_0.1975 : -128.83180444 -88.93437375j Residual Norm: 0.00307856 <>_0.2000 : -128.07068462 -93.63579781j Residual Norm: 0.00457649 <>_0.2025 : -120.98225126 -82.04003390j Residual Norm: 0.00547134 <>_0.2050 : -128.48274801 -61.82312030j Residual Norm: 0.00569511 <>_0.2075 : -146.03660669 -49.53057315j Residual Norm: 0.00574982 <>_0.2100 : -165.04153667 -45.63473652j Residual Norm: 0.00584899 <>_0.2125 : -182.01408269 -48.45084278j Residual Norm: 0.00593851 <>_0.2150 : -192.65775763 -54.63406573j Residual Norm: 0.00575568 <>_0.2175 : -200.29817993 -55.05594752j Residual Norm: 0.00524516 <>_0.2200 : -215.18902141 -54.63962867j Residual Norm: 0.00500600 <>_0.2225 : -232.91224173 -61.10471073j Residual Norm: 0.00525468 <>_0.2250 : -249.15918732 -71.45130480j Residual Norm: 0.00546020 <>_0.2275 : -268.87462556 -86.74940899j Residual Norm: 0.00546914 <>_0.2300 : -285.10745380 -117.16736720j Residual Norm: 0.00577601 <>_0.2325 : -280.02847573 -150.72487872j Residual Norm: 0.00656130 <>_0.2350 : -275.68599495 -166.14063482j Residual Norm: 0.00786618 <>_0.2375 : -289.47568648 -194.89104469j Residual Norm: 0.00914988 <>_0.2400 : -288.46813648 -267.29924892j Residual Norm: 0.01004569 <>_0.2425 : -195.89335108 -346.53041594j Residual Norm: 0.01143093 <>_0.2450 : -71.04963432 -299.88359540j Residual Norm: 0.01361734 <>_0.2475 : -48.35571165 -210.77033618j Residual Norm: 0.01658411 <>_0.2500 : -69.34115083 -166.43625768j Residual Norm: 0.02028734 <>_0.1000 : -84.97946754 -0.55944423j Residual Norm: 0.00056551 <>_0.1025 : -85.29377302 -0.59582996j Residual Norm: 0.00057645 <>_0.1050 : -85.62861162 -0.63666121j Residual Norm: 0.00058803 <>_0.1075 : -85.98648093 -0.68308123j Residual Norm: 0.00060029 <>_0.1100 : -86.37049198 -0.73669831j Residual Norm: 0.00061322 <>_0.1125 : -86.78459387 -0.79985100j Residual Norm: 0.00062680 <>_0.1150 : -87.23390165 -0.87607157j Residual Norm: 0.00064094 <>_0.1175 : -87.72517384 -0.97093457j Residual Norm: 0.00065550 <>_0.1200 : -88.26748089 -1.09369579j Residual Norm: 0.00067017 <>_0.1225 : -88.87299506 -1.26064995j Residual Norm: 0.00068439 <>_0.1250 : -89.55721130 -1.50244695j Residual Norm: 0.00069715 <>_0.1275 : -90.33485722 -1.88085800j Residual Norm: 0.00070667 <>_0.1300 : -91.19294409 -2.52646600j Residual Norm: 0.00070998 <>_0.1325 : -91.95644281 -3.69130520j Residual Norm: 0.00070267 <>_0.1350 : -91.85969143 -5.49051421j Residual Norm: 0.00068113 <>_0.1375 : -90.08843678 -6.41366421j Residual Norm: 0.00065861 <>_0.1400 : -88.85867622 -5.13148768j Residual Norm: 0.00067030 <>_0.1425 : -89.35117093 -3.71226580j Residual Norm: 0.00071380 <>_0.1450 : -90.48545014 -2.99086422j Residual Norm: 0.00077212 <>_0.1475 : -91.75338883 -2.73832432j Residual Norm: 0.00083593 <>_0.1500 : -93.07769927 -2.77404322j Residual Norm: 0.00090088 <>_0.1525 : -94.48344921 -3.05128370j Residual Norm: 0.00096497 <>_0.1550 : -96.00310293 -3.63416665j Residual Norm: 0.00102569 <>_0.1575 : -97.59276824 -4.73392745j Residual Norm: 0.00107679 <>_0.1600 : -98.81801522 -6.72388390j Residual Norm: 0.00110503 <>_0.1625 : -98.24246591 -9.19719000j Residual Norm: 0.00109275 <>_0.1650 : -96.20083771 -9.12898250j Residual Norm: 0.00104102 <>_0.1675 : -96.45922871 -7.18518695j Residual Norm: 0.00099572 <>_0.1700 : -98.47738924 -6.07464163j Residual Norm: 0.00100821 <>_0.1725 : -101.03888742 -5.90611647j Residual Norm: 0.00108523 <>_0.1750 : -103.84453171 -6.40713906j Residual Norm: 0.00121979 <>_0.1775 : -106.85700035 -7.44879598j Residual Norm: 0.00142241 <>_0.1800 : -110.17604549 -9.04401064j Residual Norm: 0.00164035 <>_0.1825 : -113.72987953 -11.24419548j Residual Norm: 0.00175627 <>_0.1850 : -118.08745232 -13.81221665j Residual Norm: 0.00174668 <>_0.1875 : -124.20332710 -17.95603162j Residual Norm: 0.00172484 <>_0.1900 : -132.01228816 -25.67288496j Residual Norm: 0.00177967 <>_0.1925 : -140.56636376 -40.28794529j Residual Norm: 0.00194862 <>_0.1950 : -144.03421591 -67.77278233j Residual Norm: 0.00221907 <>_0.1975 : -121.26158264 -106.33799011j Residual Norm: 0.00258767 <>_0.2000 : -64.50294360 -112.06451844j Residual Norm: 0.00297377 <>_0.2025 : -33.50927600 -75.48724730j Residual Norm: 0.00328966 <>_0.2050 : -34.07638531 -45.03355494j Residual Norm: 0.00357800 <>_0.2075 : -42.60606348 -28.47646369j Residual Norm: 0.00394971 <>_0.2100 : -51.09780475 -19.79758524j Residual Norm: 0.00443554 <>_0.2125 : -58.23332295 -15.17545775j Residual Norm: 0.00499177 <>_0.2150 : -63.96580791 -12.72044003j Residual Norm: 0.00543757 <>_0.2175 : -68.72879903 -11.25293073j Residual Norm: 0.00582830 <>_0.2200 : -73.10648086 -10.71228497j Residual Norm: 0.00673857 <>_0.2225 : -76.56758230 -11.21305731j Residual Norm: 0.00808997 <>_0.2250 : -78.71168371 -11.33042047j Residual Norm: 0.00921217 <>_0.2275 : -81.58331339 -10.44483863j Residual Norm: 0.00985563 <>_0.2300 : -85.67765778 -10.26960190j Residual Norm: 0.01062164 <>_0.2325 : -90.25761213 -11.31577902j Residual Norm: 0.01178381 <>_0.2350 : -94.91541650 -13.55420370j Residual Norm: 0.01263040 <>_0.2375 : -99.89089220 -16.69470763j Residual Norm: 0.01182523 <>_0.2400 : -106.12151797 -21.95169438j Residual Norm: 0.01060383 <>_0.2425 : -112.65539529 -31.88161793j Residual Norm: 0.01093640 <>_0.2450 : -116.12448079 -49.55625901j Residual Norm: 0.01301310 <>_0.2475 : -104.43524750 -74.69965979j Residual Norm: 0.01671657 <>_0.2500 : -73.09701150 -82.77896484j Residual Norm: 0.02181499 <>_0.1000 : -193.40554501 -2.19317920j Residual Norm: 0.00052105 <>_0.1025 : -194.63653345 -2.31781799j Residual Norm: 0.00052498 <>_0.1050 : -195.93773337 -2.45328191j Residual Norm: 0.00052928 <>_0.1075 : -197.31527088 -2.60153534j Residual Norm: 0.00053399 <>_0.1100 : -198.77634942 -2.76517508j Residual Norm: 0.00053914 <>_0.1125 : -200.32956359 -2.94775467j Residual Norm: 0.00054477 <>_0.1150 : -201.98534145 -3.15434237j Residual Norm: 0.00055090 <>_0.1175 : -203.75656894 -3.39253246j Residual Norm: 0.00055757 <>_0.1200 : -205.65943919 -3.67438767j Residual Norm: 0.00056480 <>_0.1225 : -207.71442200 -4.02041311j Residual Norm: 0.00057264 <>_0.1250 : -209.94644016 -4.46822866j Residual Norm: 0.00058115 <>_0.1275 : -212.37938374 -5.09245724j Residual Norm: 0.00059057 <>_0.1300 : -215.00088346 -6.04876206j Residual Norm: 0.00060166 <>_0.1325 : -217.58944446 -7.62473970j Residual Norm: 0.00061669 <>_0.1350 : -219.21542347 -9.83538241j Residual Norm: 0.00064049 <>_0.1375 : -219.33561794 -10.68757211j Residual Norm: 0.00067589 <>_0.1400 : -220.84334444 -9.49156691j Residual Norm: 0.00071383 <>_0.1425 : -224.19342062 -8.66830044j Residual Norm: 0.00074503 <>_0.1450 : -228.27624570 -8.66011927j Residual Norm: 0.00077295 <>_0.1475 : -232.77977071 -9.24234265j Residual Norm: 0.00080228 <>_0.1500 : -237.74069907 -10.35329598j Residual Norm: 0.00083515 <>_0.1525 : -243.28189755 -12.14000298j Residual Norm: 0.00087224 <>_0.1550 : -249.50593458 -15.03710088j Residual Norm: 0.00091279 <>_0.1575 : -256.20058523 -20.01841027j Residual Norm: 0.00095313 <>_0.1600 : -261.53088600 -28.70497958j Residual Norm: 0.00098338 <>_0.1625 : -259.47730066 -39.44121496j Residual Norm: 0.00098529 <>_0.1650 : -251.45202989 -39.61445837j Residual Norm: 0.00094550 <>_0.1675 : -253.24757565 -32.11622925j Residual Norm: 0.00088609 <>_0.1700 : -262.57855246 -28.49762184j Residual Norm: 0.00085976 <>_0.1725 : -274.09517997 -29.61114402j Residual Norm: 0.00092189 <>_0.1750 : -285.33848532 -34.60932733j Residual Norm: 0.00114377 <>_0.1775 : -294.31517772 -40.41948152j Residual Norm: 0.00152691 <>_0.1800 : -305.81245713 -43.53119819j Residual Norm: 0.00186004 <>_0.1825 : -323.75397955 -49.18172790j Residual Norm: 0.00205404 <>_0.1850 : -346.55346553 -60.84714208j Residual Norm: 0.00218039 <>_0.1875 : -374.54652814 -80.59758205j Residual Norm: 0.00219625 <>_0.1900 : -409.62669659 -115.02731984j Residual Norm: 0.00216444 <>_0.1925 : -448.78004410 -179.56119941j Residual Norm: 0.00221664 <>_0.1950 : -467.30184631 -301.24528676j Residual Norm: 0.00239372 <>_0.1975 : -372.56307914 -476.83265981j Residual Norm: 0.00280410 <>_0.2000 : -117.94505096 -514.64998096j Residual Norm: 0.00347491 <>_0.2025 : 31.45800489 -353.39867490j Residual Norm: 0.00415901 <>_0.2050 : 33.19912892 -211.97061888j Residual Norm: 0.00464938 <>_0.2075 : -5.50995647 -134.30048307j Residual Norm: 0.00508256 <>_0.2100 : -45.12096439 -94.00715692j Residual Norm: 0.00556494 <>_0.2125 : -78.50527346 -73.21628730j Residual Norm: 0.00603044 <>_0.2150 : -104.65135494 -62.57220043j Residual Norm: 0.00619491 <>_0.2175 : -126.10238176 -54.97830246j Residual Norm: 0.00609792 <>_0.2200 : -147.71631319 -50.32952916j Residual Norm: 0.00637278 <>_0.2225 : -168.90522967 -50.58562385j Residual Norm: 0.00682923 <>_0.2250 : -188.79389020 -54.79033651j Residual Norm: 0.00699513 <>_0.2275 : -208.81227852 -64.19183839j Residual Norm: 0.00717763 <>_0.2300 : -223.66564287 -83.11269260j Residual Norm: 0.00780155 <>_0.2325 : -221.95625016 -101.06656132j Residual Norm: 0.00923647 <>_0.2350 : -221.17579494 -100.14301381j Residual Norm: 0.01126831 <>_0.2375 : -238.70462707 -97.98114012j Residual Norm: 0.01167933 <>_0.2400 : -270.14358522 -109.86702522j Residual Norm: 0.01095747 <>_0.2425 : -307.46809536 -147.70352118j Residual Norm: 0.01132360 <>_0.2450 : -331.74859546 -227.60867018j Residual Norm: 0.01310666 <>_0.2475 : -283.49204013 -345.03302428j Residual Norm: 0.01614668 <>_0.2500 : -142.89099152 -385.86569236j 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 * 115.85 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 : -281.44480111 -10.38313937j Residual Norm: 0.00007641 <>_0.1025 : -287.34056120 -11.74021454j Residual Norm: 0.00007772 <>_0.1050 : -294.00716865 -13.39720094j Residual Norm: 0.00007914 <>_0.1075 : -301.61180320 -15.45391969j Residual Norm: 0.00008070 <>_0.1100 : -310.37450186 -18.05559110j Residual Norm: 0.00008240 <>_0.1125 : -320.58979998 -21.41985978j Residual Norm: 0.00008426 <>_0.1150 : -332.65878794 -25.88431947j Residual Norm: 0.00008627 <>_0.1175 : -347.13634218 -31.99398589j Residual Norm: 0.00008846 <>_0.1200 : -364.79777490 -40.67085248j Residual Norm: 0.00009082 <>_0.1225 : -386.71780999 -53.56209195j Residual Norm: 0.00009338 <>_0.1250 : -414.29086624 -73.79980379j Residual Norm: 0.00009613 <>_0.1275 : -448.80788329 -107.74376966j Residual Norm: 0.00009909 <>_0.1300 : -488.68278229 -168.90970534j Residual Norm: 0.00010228 <>_0.1325 : -515.61919841 -283.58288922j Residual Norm: 0.00010577 <>_0.1350 : -449.85530765 -465.08721765j Residual Norm: 0.00010981 <>_0.1375 : -201.14622593 -558.38517310j Residual Norm: 0.00011461 <>_0.1400 : 3.40134587 -414.09796630j Residual Norm: 0.00011942 <>_0.1425 : 30.01558918 -247.58909599j Residual Norm: 0.00012395 <>_0.1450 : -5.94785035 -151.76726476j Residual Norm: 0.00012862 <>_0.1475 : -47.05084769 -101.16274491j Residual Norm: 0.00013361 <>_0.1500 : -82.35659825 -73.23314808j Residual Norm: 0.00013897 <>_0.1525 : -111.74795749 -57.03357309j Residual Norm: 0.00014474 <>_0.1550 : -136.77294733 -47.44366675j Residual Norm: 0.00015104 <>_0.1575 : -158.90926497 -42.00004130j Residual Norm: 0.00015808 <>_0.1600 : -179.32883890 -39.53661934j Residual Norm: 0.00016629 <>_0.1625 : -198.91511725 -39.52511512j Residual Norm: 0.00017601 <>_0.1650 : -218.66058618 -41.69418823j Residual Norm: 0.00018599 <>_0.1675 : -239.94536513 -46.70748538j Residual Norm: 0.00019581 <>_0.1700 : -263.82942472 -56.31044362j Residual Norm: 0.00020725 <>_0.1725 : -291.30064833 -73.69189945j Residual Norm: 0.00022174 <>_0.1750 : -322.34766073 -105.62389130j Residual Norm: 0.00024300 <>_0.1775 : -350.57565752 -165.90801056j Residual Norm: 0.00027851 <>_0.1800 : -341.89598493 -272.27305985j Residual Norm: 0.00032286 <>_0.1825 : -217.01474871 -370.77691553j Residual Norm: 0.00036715 <>_0.1850 : -60.75069402 -311.42454817j Residual Norm: 0.00039940 <>_0.1875 : -25.22371663 -197.99229981j Residual Norm: 0.00039200 <>_0.1900 : -48.84618303 -127.96547956j Residual Norm: 0.00038452 <>_0.1925 : -82.33926866 -94.69136776j Residual Norm: 0.00041853 <>_0.1950 : -111.69554948 -84.36680862j Residual Norm: 0.00052032 <>_0.1975 : -128.87305657 -88.96945725j Residual Norm: 0.00077329 <>_0.2000 : -128.00265954 -93.75122931j Residual Norm: 0.00112021 <>_0.2025 : -120.83965280 -81.94446772j Residual Norm: 0.00130126 <>_0.2050 : -128.51795832 -61.68571562j Residual Norm: 0.00132606 <>_0.2075 : -146.13877011 -49.47561206j Residual Norm: 0.00132705 <>_0.2100 : -165.14863097 -45.65301876j Residual Norm: 0.00136017 <>_0.2125 : -182.08384452 -48.53757558j Residual Norm: 0.00141880 <>_0.2150 : -192.63327257 -54.72542276j Residual Norm: 0.00143721 <>_0.2175 : -200.26707256 -55.07721525j Residual Norm: 0.00136741 <>_0.2200 : -215.17921603 -54.67854062j Residual Norm: 0.00134053 <>_0.2225 : -232.83834805 -61.14030118j Residual Norm: 0.00148178 <>_0.2250 : -249.11952311 -71.36176984j Residual Norm: 0.00168205 <>_0.2275 : -268.98722908 -86.73034423j Residual Norm: 0.00179994 <>_0.2300 : -285.16593259 -117.32583948j Residual Norm: 0.00198136 <>_0.2325 : -279.90656540 -150.87267842j Residual Norm: 0.00242630 <>_0.2350 : -275.54019408 -166.21179691j Residual Norm: 0.00317173 <>_0.2375 : -289.37832172 -195.15826864j Residual Norm: 0.00397078 <>_0.2400 : -287.20530427 -268.01376778j Residual Norm: 0.00481172 <>_0.2425 : -193.06035771 -344.01907948j Residual Norm: 0.00596522 <>_0.2450 : -73.41230561 -294.83997944j Residual Norm: 0.00751642 <>_0.2475 : -54.39961744 -209.83648634j Residual Norm: 0.00929219 <>_0.2500 : -74.79232278 -170.67125915j Residual Norm: 0.01134967 <>_0.1000 : -84.97947671 -0.55944562j Residual Norm: 0.00007293 <>_0.1025 : -85.29378299 -0.59583157j Residual Norm: 0.00007450 <>_0.1050 : -85.62862251 -0.63666309j Residual Norm: 0.00007620 <>_0.1075 : -85.98649288 -0.68308346j Residual Norm: 0.00007803 <>_0.1100 : -86.37050520 -0.73670097j Residual Norm: 0.00008000 <>_0.1125 : -86.78460860 -0.79985424j Residual Norm: 0.00008209 <>_0.1150 : -87.23391819 -0.87607559j Residual Norm: 0.00008431 <>_0.1175 : -87.72519261 -0.97093969j Residual Norm: 0.00008665 <>_0.1200 : -88.26750242 -1.09370254j Residual Norm: 0.00008911 <>_0.1225 : -88.87302006 -1.26065925j Residual Norm: 0.00009166 <>_0.1250 : -89.55724060 -1.50246057j Residual Norm: 0.00009430 <>_0.1275 : -90.33489146 -1.88087949j Residual Norm: 0.00009701 <>_0.1300 : -91.19298148 -2.52650280j Residual Norm: 0.00009979 <>_0.1325 : -91.95646913 -3.69136934j Residual Norm: 0.00010268 <>_0.1350 : -91.85966126 -5.49059109j Residual Norm: 0.00010600 <>_0.1375 : -90.08836892 -6.41365985j Residual Norm: 0.00011107 <>_0.1400 : -88.85868040 -5.13143592j Residual Norm: 0.00011889 <>_0.1425 : -89.35122323 -3.71224021j Residual Norm: 0.00012751 <>_0.1450 : -90.48551893 -2.99086507j Residual Norm: 0.00013597 <>_0.1475 : -91.75346875 -2.73834483j Residual Norm: 0.00014434 <>_0.1500 : -93.07779319 -2.77408386j Residual Norm: 0.00015281 <>_0.1525 : -94.48356198 -3.05135299j Residual Norm: 0.00016144 <>_0.1550 : -96.00323713 -3.63428584j Residual Norm: 0.00016997 <>_0.1575 : -97.59290740 -4.73414146j Residual Norm: 0.00017746 <>_0.1600 : -98.81805490 -6.72424796j Residual Norm: 0.00018196 <>_0.1625 : -98.24218660 -9.19752098j Residual Norm: 0.00018093 <>_0.1650 : -96.20056585 -9.12892999j Residual Norm: 0.00017481 <>_0.1675 : -96.45922584 -7.18509850j Residual Norm: 0.00017052 <>_0.1700 : -98.47750158 -6.07465583j Residual Norm: 0.00017532 <>_0.1725 : -101.03906070 -5.90622188j Residual Norm: 0.00019063 <>_0.1750 : -103.84478005 -6.40733389j Residual Norm: 0.00021950 <>_0.1775 : -106.85743591 -7.44916755j Residual Norm: 0.00027086 <>_0.1800 : -110.17652237 -9.04499068j Residual Norm: 0.00032684 <>_0.1825 : -113.72968573 -11.24554765j Residual Norm: 0.00035419 <>_0.1850 : -118.08706170 -13.81327887j Residual Norm: 0.00034985 <>_0.1875 : -124.20337161 -17.95746855j Residual Norm: 0.00034312 <>_0.1900 : -132.01244023 -25.67598286j Residual Norm: 0.00035550 <>_0.1925 : -140.56465732 -40.29442168j Residual Norm: 0.00039633 <>_0.1950 : -144.02373975 -67.78197348j Residual Norm: 0.00046246 <>_0.1975 : -121.24105804 -106.33414968j Residual Norm: 0.00054760 <>_0.2000 : -64.48594644 -112.05064504j Residual Norm: 0.00062703 <>_0.2025 : -33.50394132 -75.45564194j Residual Norm: 0.00068879 <>_0.2050 : -34.09378166 -45.00848050j Residual Norm: 0.00075447 <>_0.2075 : -42.62981887 -28.46533324j Residual Norm: 0.00085304 <>_0.2100 : -51.12180335 -19.79665557j Residual Norm: 0.00099141 <>_0.2125 : -58.25510990 -15.18350148j Residual Norm: 0.00116245 <>_0.2150 : -63.98134865 -12.73482972j Residual Norm: 0.00132462 <>_0.2175 : -68.74045684 -11.26973279j Residual Norm: 0.00148762 <>_0.2200 : -73.11191816 -10.73758112j Residual Norm: 0.00180491 <>_0.2225 : -76.54792848 -11.23663624j Residual Norm: 0.00225486 <>_0.2250 : -78.69353618 -11.31241225j Residual Norm: 0.00260581 <>_0.2275 : -81.61044798 -10.42991475j Residual Norm: 0.00276888 <>_0.2300 : -85.71953159 -10.29440454j Residual Norm: 0.00297226 <>_0.2325 : -90.27521172 -11.38613761j Residual Norm: 0.00336267 <>_0.2350 : -94.86350729 -13.61865375j Residual Norm: 0.00382419 <>_0.2375 : -99.86396004 -16.70308635j Residual Norm: 0.00403720 <>_0.2400 : -106.12413172 -22.04702006j Residual Norm: 0.00421394 <>_0.2425 : -112.49284742 -32.09663470j Residual Norm: 0.00472898 <>_0.2450 : -115.45704073 -49.62643897j Residual Norm: 0.00587983 <>_0.2475 : -103.82301453 -73.11121035j Residual Norm: 0.00826852 <>_0.2500 : -76.03368715 -82.57341237j Residual Norm: 0.01168333 <>_0.1000 : -193.40557578 -2.19318253j Residual Norm: 0.00008582 <>_0.1025 : -194.63656612 -2.31782175j Residual Norm: 0.00008684 <>_0.1050 : -195.93776819 -2.45328620j Residual Norm: 0.00008795 <>_0.1075 : -197.31530814 -2.60154026j Residual Norm: 0.00008916 <>_0.1100 : -198.77638948 -2.76518077j Residual Norm: 0.00009048 <>_0.1125 : -200.32960688 -2.94776133j Residual Norm: 0.00009191 <>_0.1150 : -201.98538851 -3.15435026j Residual Norm: 0.00009347 <>_0.1175 : -203.75662043 -3.39254200j Residual Norm: 0.00009515 <>_0.1200 : -205.65949595 -3.67439949j Residual Norm: 0.00009697 <>_0.1225 : -207.71448508 -4.02042830j Residual Norm: 0.00009891 <>_0.1250 : -209.94651076 -4.46824923j Residual Norm: 0.00010094 <>_0.1275 : -212.37946270 -5.09248724j Residual Norm: 0.00010297 <>_0.1300 : -215.00096826 -6.04880980j Residual Norm: 0.00010480 <>_0.1325 : -217.58951600 -7.62481663j Residual Norm: 0.00010600 <>_0.1350 : -219.21542932 -9.83545451j Residual Norm: 0.00010628 <>_0.1375 : -219.33562916 -10.68752504j Residual Norm: 0.00010702 <>_0.1400 : -220.84348142 -9.49150497j Residual Norm: 0.00011057 <>_0.1425 : -224.19362162 -8.66829640j Residual Norm: 0.00011625 <>_0.1450 : -228.27648082 -8.66016458j Residual Norm: 0.00012263 <>_0.1475 : -232.78004261 -9.24243423j Residual Norm: 0.00012937 <>_0.1500 : -237.74102035 -10.35344709j Residual Norm: 0.00013652 <>_0.1525 : -243.28228347 -12.14024970j Residual Norm: 0.00014415 <>_0.1550 : -249.50638975 -15.03752318j Residual Norm: 0.00015215 <>_0.1575 : -256.20103753 -20.01917364j Residual Norm: 0.00015987 <>_0.1600 : -261.53091764 -28.70627218j Residual Norm: 0.00016561 <>_0.1625 : -259.47608518 -39.44224686j Residual Norm: 0.00016651 <>_0.1650 : -251.45100835 -39.61389522j Residual Norm: 0.00016128 <>_0.1675 : -253.24771284 -32.11563340j Residual Norm: 0.00015556 <>_0.1700 : -262.57904921 -28.49755643j Residual Norm: 0.00015973 <>_0.1725 : -274.09549190 -29.61149296j Residual Norm: 0.00018262 <>_0.1750 : -285.33788167 -34.60913693j Residual Norm: 0.00023298 <>_0.1775 : -294.31625267 -40.41589968j Residual Norm: 0.00030570 <>_0.1800 : -305.82024946 -43.52988865j Residual Norm: 0.00036464 <>_0.1825 : -323.76202106 -49.18821764j Residual Norm: 0.00040015 <>_0.1850 : -346.55549859 -60.85558740j Residual Norm: 0.00042356 <>_0.1875 : -374.55291330 -80.60137453j Residual Norm: 0.00041843 <>_0.1900 : -409.64430782 -115.04262099j Residual Norm: 0.00040389 <>_0.1925 : -448.79939700 -179.60350569j Residual Norm: 0.00041401 <>_0.1950 : -467.29955606 -301.33505230j Residual Norm: 0.00045646 <>_0.1975 : -372.45864698 -476.98234403j Residual Norm: 0.00055412 <>_0.2000 : -117.59553651 -514.65420204j Residual Norm: 0.00071260 <>_0.2025 : 31.63755737 -353.03040516j Residual Norm: 0.00087869 <>_0.2050 : 33.06619668 -211.66532737j Residual Norm: 0.00100662 <>_0.2075 : -5.72570789 -134.15482416j Residual Norm: 0.00112930 <>_0.2100 : -45.33893744 -93.96946238j Residual Norm: 0.00127409 <>_0.2125 : -78.69861587 -73.26260419j Residual Norm: 0.00142980 <>_0.2150 : -104.78266170 -62.66880211j Residual Norm: 0.00152696 <>_0.2175 : -126.19712138 -55.06691733j Residual Norm: 0.00155702 <>_0.2200 : -147.81102033 -50.43406748j Residual Norm: 0.00167791 <>_0.2225 : -168.97205551 -50.72158332j Residual Norm: 0.00186343 <>_0.2250 : -188.84432643 -54.91528491j Residual Norm: 0.00199384 <>_0.2275 : -208.89740507 -64.36628630j Residual Norm: 0.00215457 <>_0.2300 : -223.70214208 -83.41510274j Residual Norm: 0.00244938 <>_0.2325 : -221.80718125 -101.44733828j Residual Norm: 0.00294034 <>_0.2350 : -220.73929970 -100.37654988j Residual Norm: 0.00365485 <>_0.2375 : -238.51535780 -97.83615159j Residual Norm: 0.00409624 <>_0.2400 : -270.34995965 -110.19135499j Residual Norm: 0.00426335 <>_0.2425 : -307.16598084 -149.06006967j Residual Norm: 0.00471446 <>_0.2450 : -328.52749311 -229.39581562j Residual Norm: 0.00572520 <>_0.2475 : -277.74632635 -339.29881020j Residual Norm: 0.00750706 <>_0.2500 : -151.45843062 -381.41416908j 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 * 115.82 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 : -488.68280499 -168.90977149j Residual Norm: 0.00001347 <>_0.1325 : -515.61918568 -283.58301317j Residual Norm: 0.00001411 <>_0.1350 : -449.85514942 -465.08736450j Residual Norm: 0.00001488 <>_0.1375 : -201.14595797 -558.38510347j Residual Norm: 0.00001575 <>_0.1400 : 3.40142505 -414.09775487j Residual Norm: 0.00001657 <>_0.1425 : 30.01554691 -247.58895533j Residual Norm: 0.00001736 <>_0.1450 : -5.94791184 -151.76718988j Residual Norm: 0.00001822 <>_0.1475 : -47.05090376 -101.16270429j Residual Norm: 0.00001916 <>_0.1500 : -82.35664672 -73.23312511j Residual Norm: 0.00002016 <>_0.1525 : -111.74800019 -57.03356009j Residual Norm: 0.00002124 <>_0.1550 : -136.77298645 -47.44366016j Residual Norm: 0.00002239 <>_0.1575 : -158.90930244 -42.00003959j Residual Norm: 0.00002364 <>_0.1600 : -179.32887658 -39.53662212j Residual Norm: 0.00002506 <>_0.1625 : -198.91515748 -39.52512278j Residual Norm: 0.00002677 <>_0.1650 : -218.66063287 -41.69420361j Residual Norm: 0.00002864 <>_0.1675 : -239.94542117 -46.70751549j Residual Norm: 0.00003047 <>_0.1700 : -263.82949316 -56.31049956j Residual Norm: 0.00003250 <>_0.1725 : -291.30073317 -73.69200545j Residual Norm: 0.00003503 <>_0.1750 : -322.34775825 -105.62411150j Residual Norm: 0.00003879 <>_0.1775 : -350.57564755 -165.90853040j Residual Norm: 0.00004526 <>_0.1800 : -341.89508985 -272.27382902j Residual Norm: 0.00005368 <>_0.1825 : -217.01311237 -370.77581010j Residual Norm: 0.00006262 <>_0.1850 : -60.75137903 -311.42317739j Residual Norm: 0.00007047 <>_0.1875 : -25.22425478 -197.99194241j Residual Norm: 0.00007229 <>_0.1900 : -48.84677180 -127.96518193j Residual Norm: 0.00007388 <>_0.1925 : -82.33999873 -94.69128198j Residual Norm: 0.00008303 <>_0.1950 : -111.69657285 -84.36697157j Residual Norm: 0.00010638 <>_0.1975 : -128.87497701 -88.97113253j Residual Norm: 0.00016130 <>_0.2000 : -127.99961913 -93.75653755j Residual Norm: 0.00023411 <>_0.2025 : -120.83329816 -81.94043222j Residual Norm: 0.00027059 <>_0.2050 : -128.51935572 -61.67985929j Residual Norm: 0.00027448 <>_0.2075 : -146.14305942 -49.47336517j Residual Norm: 0.00027497 <>_0.2100 : -165.15305142 -45.65404536j Residual Norm: 0.00028499 <>_0.2125 : -182.08626978 -48.54164860j Residual Norm: 0.00030450 <>_0.2150 : -192.63104464 -54.72896641j Residual Norm: 0.00031962 <>_0.2175 : -200.26548158 -55.07686150j Residual Norm: 0.00031494 <>_0.2200 : -215.17907127 -54.67961598j Residual Norm: 0.00031204 <>_0.2225 : -232.83454304 -61.14074455j Residual Norm: 0.00033839 <>_0.2250 : -249.11962043 -71.35440248j Residual Norm: 0.00037621 <>_0.2275 : -268.99827529 -86.72933989j Residual Norm: 0.00040058 <>_0.2300 : -285.17400952 -117.33820873j Residual Norm: 0.00044359 <>_0.2325 : -279.90590924 -150.88798627j Residual Norm: 0.00055351 <>_0.2350 : -275.53872043 -166.24010756j Residual Norm: 0.00075271 <>_0.2375 : -289.34379407 -195.23496739j Residual Norm: 0.00098672 <>_0.2400 : -286.94649332 -268.09394249j Residual Norm: 0.00124338 <>_0.2425 : -192.66592780 -343.47507508j Residual Norm: 0.00159291 <>_0.2450 : -74.07518490 -294.06157157j Residual Norm: 0.00206622 <>_0.2475 : -55.55426280 -210.06127798j Residual Norm: 0.00261434 <>_0.2500 : -75.46857909 -171.90562017j Residual Norm: 0.00327116 <>_0.1325 : -91.95646950 -3.69137062j Residual Norm: 0.00001700 <>_0.1350 : -91.85966032 -5.49059253j Residual Norm: 0.00001738 <>_0.1375 : -90.08836719 -6.41365917j Residual Norm: 0.00001773 <>_0.1400 : -88.85868074 -5.13143406j Residual Norm: 0.00001820 <>_0.1425 : -89.35122491 -3.71223922j Residual Norm: 0.00001872 <>_0.1450 : -90.48552101 -2.99086488j Residual Norm: 0.00001938 <>_0.1475 : -91.75347107 -2.73834521j Residual Norm: 0.00002027 <>_0.1500 : -93.07779583 -2.77408478j Residual Norm: 0.00002137 <>_0.1525 : -94.48356506 -3.05135463j Residual Norm: 0.00002264 <>_0.1550 : -96.00324074 -3.63428870j Residual Norm: 0.00002403 <>_0.1575 : -97.59291116 -4.73414659j Residual Norm: 0.00002543 <>_0.1600 : -98.81805638 -6.72425666j Residual Norm: 0.00002656 <>_0.1625 : -98.24218068 -9.19752896j Residual Norm: 0.00002707 <>_0.1650 : -96.20056027 -9.12892903j Residual Norm: 0.00002684 <>_0.1675 : -96.45922682 -7.18509684j Residual Norm: 0.00002656 <>_0.1700 : -98.47750559 -6.07465676j Residual Norm: 0.00002720 <>_0.1725 : -101.03906671 -5.90622512j Residual Norm: 0.00002927 <>_0.1750 : -103.84478926 -6.40733938j Residual Norm: 0.00003386 <>_0.1775 : -106.85745352 -7.44917933j Residual Norm: 0.00004300 <>_0.1800 : -110.17654246 -9.04502664j Residual Norm: 0.00005313 <>_0.1825 : -113.72967998 -11.24559944j Residual Norm: 0.00005833 <>_0.1850 : -118.08704656 -13.81332107j Residual Norm: 0.00005816 <>_0.1875 : -124.20337035 -17.95752642j Residual Norm: 0.00005737 <>_0.1900 : -132.01243706 -25.67610806j Residual Norm: 0.00005975 <>_0.1925 : -140.56456020 -40.29468288j Residual Norm: 0.00006760 <>_0.1950 : -144.02322931 -67.78230347j Residual Norm: 0.00008084 <>_0.1975 : -121.24019488 -106.33372095j Residual Norm: 0.00009802 <>_0.2000 : -64.48564460 -112.04995088j Residual Norm: 0.00011324 <>_0.2025 : -33.50395046 -75.45457450j Residual Norm: 0.00012417 <>_0.2050 : -34.09453508 -45.00764690j Residual Norm: 0.00013604 <>_0.2075 : -42.63080171 -28.46501235j Residual Norm: 0.00015621 <>_0.2100 : -51.12280610 -19.79674659j Residual Norm: 0.00018712 <>_0.2125 : -58.25601731 -15.18399814j Residual Norm: 0.00022813 <>_0.2150 : -63.98195370 -12.73561923j Residual Norm: 0.00026931 <>_0.2175 : -68.74089119 -11.27066776j Residual Norm: 0.00030857 <>_0.2200 : -73.11194018 -10.73904960j Residual Norm: 0.00038531 <>_0.2225 : -76.54631558 -11.23788510j Residual Norm: 0.00050001 <>_0.2250 : -78.69215750 -11.31088774j Residual Norm: 0.00059120 <>_0.2275 : -81.61203730 -10.42865581j Residual Norm: 0.00062746 <>_0.2300 : -85.72197619 -10.29566925j Residual Norm: 0.00066517 <>_0.2325 : -90.27599646 -11.38992093j Residual Norm: 0.00074908 <>_0.2350 : -94.86112869 -13.62102765j Residual Norm: 0.00086351 <>_0.2375 : -99.86652211 -16.70498824j Residual Norm: 0.00093785 <>_0.2400 : -106.12467198 -22.06264219j Residual Norm: 0.00102279 <>_0.2425 : -112.46419192 -32.12026646j Residual Norm: 0.00121795 <>_0.2450 : -115.37498461 -49.59609714j Residual Norm: 0.00161617 <>_0.2475 : -103.92360436 -72.90801119j Residual Norm: 0.00243004 <>_0.2500 : -76.15830497 -83.03942970j Residual Norm: 0.00356332 <>_0.1250 : -209.94651240 -4.46824973j Residual Norm: 0.00001363 <>_0.1275 : -212.37946455 -5.09248796j Residual Norm: 0.00001402 <>_0.1300 : -215.00097027 -6.04881092j Residual Norm: 0.00001442 <>_0.1325 : -217.58951782 -7.62481842j Residual Norm: 0.00001477 <>_0.1350 : -219.21542985 -9.83545635j Residual Norm: 0.00001501 <>_0.1375 : -219.33562969 -10.68752465j Residual Norm: 0.00001519 <>_0.1400 : -220.84348434 -9.49150424j Residual Norm: 0.00001563 <>_0.1425 : -224.19362588 -8.66829675j Residual Norm: 0.00001639 <>_0.1450 : -228.27648591 -8.66016593j Residual Norm: 0.00001734 <>_0.1475 : -232.78004863 -9.24243659j Residual Norm: 0.00001838 <>_0.1500 : -237.74102760 -10.35345084j Residual Norm: 0.00001952 <>_0.1525 : -243.28229234 -12.14025571j Residual Norm: 0.00002077 <>_0.1550 : -249.50640036 -15.03753339j Residual Norm: 0.00002211 <>_0.1575 : -256.20104824 -20.01919196j Residual Norm: 0.00002350 <>_0.1600 : -261.53091875 -28.70630307j Residual Norm: 0.00002474 <>_0.1625 : -259.47605756 -39.44227189j Residual Norm: 0.00002547 <>_0.1650 : -251.45098630 -39.61388369j Residual Norm: 0.00002552 <>_0.1675 : -253.24771897 -32.11562324j Residual Norm: 0.00002560 <>_0.1700 : -262.57906396 -28.49756262j Residual Norm: 0.00002716 <>_0.1725 : -274.09549849 -29.61151531j Residual Norm: 0.00003168 <>_0.1750 : -285.33785041 -34.60914546j Residual Norm: 0.00004071 <>_0.1775 : -294.31626914 -40.41579026j Residual Norm: 0.00005326 <>_0.1800 : -305.82049365 -43.52986120j Residual Norm: 0.00006316 <>_0.1825 : -323.76225102 -49.18847588j Residual Norm: 0.00006887 <>_0.1850 : -346.55546044 -60.85590519j Residual Norm: 0.00007207 <>_0.1875 : -374.55298626 -80.60146722j Residual Norm: 0.00006963 <>_0.1900 : -409.64475525 -115.04306387j Residual Norm: 0.00006582 <>_0.1925 : -448.79984937 -179.60482361j Residual Norm: 0.00006741 <>_0.1950 : -467.29914814 -301.33781275j Residual Norm: 0.00007622 <>_0.1975 : -372.45500374 -476.98669581j Residual Norm: 0.00009814 <>_0.2000 : -117.58366327 -514.65396330j Residual Norm: 0.00013439 <>_0.2025 : 31.64353818 -353.01647826j Residual Norm: 0.00017266 <>_0.2050 : 33.06021200 -211.65378541j Residual Norm: 0.00020244 <>_0.2075 : -5.73498086 -134.14958712j Residual Norm: 0.00023144 <>_0.2100 : -45.34838144 -93.96868315j Residual Norm: 0.00026655 <>_0.2125 : -78.70702205 -73.26551185j Residual Norm: 0.00030606 <>_0.2150 : -104.78828438 -62.67382182j Residual Norm: 0.00033404 <>_0.2175 : -126.20159076 -55.07158296j Residual Norm: 0.00034656 <>_0.2200 : -147.81578111 -50.44030968j Residual Norm: 0.00038127 <>_0.2225 : -168.97488054 -50.73020100j Residual Norm: 0.00043183 <>_0.2250 : -188.84587835 -54.92357284j Residual Norm: 0.00046215 <>_0.2275 : -208.90024242 -64.37872739j Residual Norm: 0.00049860 <>_0.2300 : -223.69801954 -83.43635037j Residual Norm: 0.00057569 <>_0.2325 : -221.78443369 -101.46639479j Residual Norm: 0.00069927 <>_0.2350 : -220.70751564 -100.36804709j Residual Norm: 0.00087784 <>_0.2375 : -238.53191441 -97.81314092j Residual Norm: 0.00099748 <>_0.2400 : -270.39646083 -110.24561890j Residual Norm: 0.00104815 <>_0.2425 : -307.11609671 -149.24237241j Residual Norm: 0.00118202 <>_0.2450 : -328.05981199 -229.51387064j Residual Norm: 0.00150534 <>_0.2475 : -277.57733755 -338.33113038j Residual Norm: 0.00212629 <>_0.2500 : -152.02828662 -382.42573018j 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 * 115.77 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 : -111.69660922 -84.36697759j Residual Norm: 0.00001893 <>_0.1975 : -128.87504951 -88.97119608j Residual Norm: 0.00002928 <>_0.2000 : -127.99950255 -93.75674028j Residual Norm: 0.00004349 <>_0.2025 : -120.83305752 -81.94027770j Residual Norm: 0.00005164 <>_0.2050 : -128.51941403 -61.67963879j Residual Norm: 0.00005386 <>_0.2075 : -146.14322893 -49.47328886j Residual Norm: 0.00005544 <>_0.2100 : -165.15322208 -45.65410504j Residual Norm: 0.00005888 <>_0.2125 : -182.08634176 -48.54183690j Residual Norm: 0.00006414 <>_0.2150 : -192.63089904 -54.72910002j Residual Norm: 0.00006814 <>_0.2175 : -200.26540825 -55.07679443j Residual Norm: 0.00006745 <>_0.2200 : -215.17909613 -54.67964635j Residual Norm: 0.00006646 <>_0.2225 : -232.83439472 -61.14078258j Residual Norm: 0.00006989 <>_0.2250 : -249.11963259 -71.35410545j Residual Norm: 0.00007386 <>_0.2275 : -268.99876499 -86.72937202j Residual Norm: 0.00007710 <>_0.2300 : -285.17426963 -117.33890717j Residual Norm: 0.00008822 <>_0.2325 : -279.90559844 -150.88876445j Residual Norm: 0.00011604 <>_0.2350 : -275.53829489 -166.24140635j Residual Norm: 0.00016537 <>_0.2375 : -289.34138475 -195.23884023j Residual Norm: 0.00022394 <>_0.2400 : -286.93040309 -268.09677644j Residual Norm: 0.00028697 <>_0.2425 : -192.64553559 -343.43672888j Residual Norm: 0.00037518 <>_0.2450 : -74.12859012 -294.01646033j Residual Norm: 0.00050293 <>_0.2475 : -55.63144571 -210.09343474j Residual Norm: 0.00066646 <>_0.2500 : -75.49591929 -172.00590642j Residual Norm: 0.00086987 <>_0.2000 : -64.48564890 -112.04993988j Residual Norm: 0.00001934 <>_0.2025 : -33.50394936 -75.45455257j Residual Norm: 0.00002138 <>_0.2050 : -34.09455595 -45.00762655j Residual Norm: 0.00002329 <>_0.2075 : -42.63083099 -28.46500708j Residual Norm: 0.00002666 <>_0.2100 : -51.12283664 -19.79675566j Residual Norm: 0.00003228 <>_0.2125 : -58.25604320 -15.18402335j Residual Norm: 0.00004032 <>_0.2150 : -63.98196396 -12.73565504j Residual Norm: 0.00004877 <>_0.2175 : -68.74089278 -11.27070614j Residual Norm: 0.00005596 <>_0.2200 : -73.11192197 -10.73910884j Residual Norm: 0.00007030 <>_0.2225 : -76.54622121 -11.23792863j Residual Norm: 0.00009449 <>_0.2250 : -78.69207643 -11.31079800j Residual Norm: 0.00011688 <>_0.2275 : -81.61209303 -10.42857711j Residual Norm: 0.00012911 <>_0.2300 : -85.72206365 -10.29570232j Residual Norm: 0.00014105 <>_0.2325 : -90.27599266 -11.39004927j Residual Norm: 0.00016266 <>_0.2350 : -94.86099941 -13.62102799j Residual Norm: 0.00019228 <>_0.2375 : -99.86674712 -16.70501111j Residual Norm: 0.00021584 <>_0.2400 : -106.12468277 -22.06355522j Residual Norm: 0.00024335 <>_0.2425 : -112.46213770 -32.12145235j Residual Norm: 0.00029389 <>_0.2450 : -115.36980559 -49.59277202j Residual Norm: 0.00038273 <>_0.2475 : -103.93396424 -72.89464609j Residual Norm: 0.00055235 <>_0.2500 : -76.15959938 -83.07269000j Residual Norm: 0.00078150 <>_0.2000 : -117.58329459 -514.65401191j Residual Norm: 0.00002492 <>_0.2025 : 31.64375794 -353.01602824j Residual Norm: 0.00003266 <>_0.2050 : 33.06000503 -211.65339711j Residual Norm: 0.00003873 <>_0.2075 : -5.73531208 -134.14942181j Residual Norm: 0.00004470 <>_0.2100 : -45.34872216 -93.96868483j Residual Norm: 0.00005206 <>_0.2125 : -78.70731782 -73.26566058j Residual Norm: 0.00006065 <>_0.2150 : -104.78845487 -62.67404531j Residual Norm: 0.00006741 <>_0.2175 : -126.20172522 -55.07177623j Residual Norm: 0.00007106 <>_0.2200 : -147.81593642 -50.44058394j Residual Norm: 0.00007869 <>_0.2225 : -168.97493241 -50.73059549j Residual Norm: 0.00008896 <>_0.2250 : -188.84583980 -54.92395231j Residual Norm: 0.00009424 <>_0.2275 : -208.90021645 -64.37929264j Residual Norm: 0.00010184 <>_0.2300 : -223.69756235 -83.43729805j Residual Norm: 0.00011971 <>_0.2325 : -221.78292552 -101.46702966j Residual Norm: 0.00014855 <>_0.2350 : -220.70572012 -100.36682622j Residual Norm: 0.00019074 <>_0.2375 : -238.53336499 -97.81121963j Residual Norm: 0.00022050 <>_0.2400 : -270.39959548 -110.24868406j Residual Norm: 0.00023613 <>_0.2425 : -307.11243212 -149.25313320j Residual Norm: 0.00027357 <>_0.2450 : -328.02895532 -229.51665704j Residual Norm: 0.00035471 <>_0.2475 : -277.58170595 -338.26294667j Residual Norm: 0.00049594 <>_0.2500 : -152.04953215 -382.50754258j 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 * 115.70 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 : -279.90558046 -150.88878768j Residual Norm: 0.00002246 <>_0.2350 : -275.53828117 -166.24143924j Residual Norm: 0.00003219 <>_0.2375 : -289.34131613 -195.23899740j Residual Norm: 0.00004343 <>_0.2400 : -286.92969010 -268.09691394j Residual Norm: 0.00005511 <>_0.2425 : -192.64467899 -343.43484236j Residual Norm: 0.00007221 <>_0.2450 : -74.13156324 -294.01447294j Residual Norm: 0.00009840 <>_0.2475 : -55.63540914 -210.09590077j Residual Norm: 0.00013383 <>_0.2500 : -75.49611140 -172.01227486j Residual Norm: 0.00018098 <>_0.2250 : -78.69207392 -11.31079375j Residual Norm: 0.00002427 <>_0.2275 : -81.61209611 -10.42857386j Residual Norm: 0.00002660 <>_0.2300 : -85.72206787 -10.29570408j Residual Norm: 0.00002964 <>_0.2325 : -90.27599277 -11.39005557j Residual Norm: 0.00003566 <>_0.2350 : -94.86099319 -13.62102975j Residual Norm: 0.00004367 <>_0.2375 : -99.86675342 -16.70501433j Residual Norm: 0.00004892 <>_0.2400 : -106.12467476 -22.06359605j Residual Norm: 0.00005379 <>_0.2425 : -112.46203004 -32.12149835j Residual Norm: 0.00006417 <>_0.2450 : -115.36954846 -49.59259983j Residual Norm: 0.00008361 <>_0.2475 : -103.93437552 -72.89396517j Residual Norm: 0.00012274 <>_0.2500 : -76.15976932 -83.07383412j Residual Norm: 0.00018094 <>_0.2275 : -208.90021126 -64.37931590j Residual Norm: 0.00002153 <>_0.2300 : -223.69753740 -83.43733663j Residual Norm: 0.00002607 <>_0.2325 : -221.78285367 -101.46705390j Residual Norm: 0.00003310 <>_0.2350 : -220.70563230 -100.36676960j Residual Norm: 0.00004335 <>_0.2375 : -238.53340916 -97.81112947j Residual Norm: 0.00005031 <>_0.2400 : -270.39970042 -110.24880164j Residual Norm: 0.00005286 <>_0.2425 : -307.11221393 -149.25357159j Residual Norm: 0.00005995 <>_0.2450 : -328.02746648 -229.51668963j Residual Norm: 0.00007757 <>_0.2475 : -277.58162964 -338.25955423j Residual Norm: 0.00011050 <>_0.2500 : -152.05075961 -382.50971573j 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 * 115.82 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 : -55.63553635 -210.09600812j Residual Norm: 0.00002567 <>_0.2500 : -75.49607969 -172.01251622j Residual Norm: 0.00003470 <>_0.2475 : -103.93439426 -72.89394055j Residual Norm: 0.00002574 <>_0.2500 : -76.15975983 -83.07388483j Residual Norm: 0.00003763 <>_0.2475 : -277.58163625 -338.25941998j Residual Norm: 0.00002356 <>_0.2500 : -152.05075583 -382.50982189j Residual Norm: 0.00003326 * Info * Checkpoint written to file: tq-cpp_rsp.h5 * Info * Time spent in writing checkpoint file: 0.08 sec *** Complex response converged in 10 iterations. Time: 538.91 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 -281.44480111 -10.38313937j << x ; y >> 0.1000 -11.33892157 -0.34806352j << x ; z >> 0.1000 5.25956225 -0.38154762j << y ; x >> 0.1000 -11.33892157 -0.34806352j << y ; y >> 0.1000 -84.97947671 -0.55944562j << y ; z >> 0.1000 42.80276186 0.73048395j << z ; x >> 0.1000 5.25956225 -0.38154762j << z ; y >> 0.1000 42.80276186 0.73048395j << z ; z >> 0.1000 -193.40557578 -2.19318253j Dipole Dipole Frequency Real Imaginary ----------------------------------------------------------- << x ; x >> 0.1025 -287.34056120 -11.74021454j << x ; y >> 0.1025 -11.53554541 -0.38260938j << x ; z >> 0.1025 5.03997953 -0.46709809j << y ; x >> 0.1025 -11.53554541 -0.38260938j << y ; y >> 0.1025 -85.29378299 -0.59583157j << y ; z >> 0.1025 43.21253477 0.76632817j << z ; x >> 0.1025 5.03997953 -0.46709809j << z ; y >> 0.1025 43.21253477 0.76632817j << z ; z >> 0.1025 -194.63656612 -2.31782175j Dipole Dipole Frequency Real Imaginary ----------------------------------------------------------- << x ; x >> 0.1050 -294.00716865 -13.39720094j << x ; y >> 0.1050 -11.75170749 -0.42376078j << x ; z >> 0.1050 4.77171221 -0.57567083j << y ; x >> 0.1050 -11.75170749 -0.42376078j << y ; y >> 0.1050 -85.62862251 -0.63666309j << y ; z >> 0.1050 43.64247284 0.80343801j << z ; x >> 0.1050 4.77171221 -0.57567083j << z ; y >> 0.1050 43.64247284 0.80343801j << z ; z >> 0.1050 -195.93776819 -2.45328620j Dipole Dipole Frequency Real Imaginary ----------------------------------------------------------- << x ; x >> 0.1075 -301.61180320 -15.45391969j << x ; y >> 0.1075 -11.99106256 -0.47371622j << x ; z >> 0.1075 4.44197335 -0.71543975j << y ; x >> 0.1075 -11.99106256 -0.47371622j << y ; y >> 0.1075 -85.98649288 -0.68308346j << y ; z >> 0.1075 44.09332678 0.84150917j << z ; x >> 0.1075 4.44197335 -0.71543975j << z ; y >> 0.1075 44.09332678 0.84150917j << z ; z >> 0.1075 -197.31530814 -2.60154026j Dipole Dipole Frequency Real Imaginary ----------------------------------------------------------- << x ; x >> 0.1100 -310.37450186 -18.05559110j << x ; y >> 0.1100 -12.25840336 -0.53573190j << x ; z >> 0.1100 4.03367585 -0.89841504j << y ; x >> 0.1100 -12.25840336 -0.53573190j << y ; y >> 0.1100 -86.37050520 -0.73670097j << y ; z >> 0.1100 44.56570631 0.87997391j << z ; x >> 0.1100 4.03367585 -0.89841504j << z ; y >> 0.1100 44.56570631 0.87997391j << z ; z >> 0.1100 -198.77638948 -2.76518077j Dipole Dipole Frequency Real Imaginary ----------------------------------------------------------- << x ; x >> 0.1125 -320.58979998 -21.41985978j << x ; y >> 0.1125 -12.56013768 -0.61480098j << x ; z >> 0.1125 3.52362447 -1.14277426j << y ; x >> 0.1125 -12.56013768 -0.61480098j << y ; y >> 0.1125 -86.78460860 -0.79985424j << y ; z >> 0.1125 45.05996342 0.91781434j << z ; x >> 0.1125 3.52362447 -1.14277426j << z ; y >> 0.1125 45.05996342 0.91781434j << z ; z >> 0.1125 -200.32960688 -2.94776133j Dipole Dipole Frequency Real Imaginary ----------------------------------------------------------- << x ; x >> 0.1150 -332.65878794 -25.88431947j << x ; y >> 0.1150 -12.90499542 -0.71889126j << x ; z >> 0.1150 2.87983049 -1.47699235j << y ; x >> 0.1150 -12.90499542 -0.71889126j << y ; y >> 0.1150 -87.23391819 -0.87607559j << y ; z >> 0.1150 45.57600923 0.95322331j << z ; x >> 0.1150 2.87983049 -1.47699235j << z ; y >> 0.1150 45.57600923 0.95322331j << z ; z >> 0.1150 -201.98538851 -3.15435026j Dipole Dipole Frequency Real Imaginary ----------------------------------------------------------- << x ; x >> 0.1175 -347.13634218 -31.99398589j << x ; y >> 0.1175 -13.30504975 -0.86131459j << x ; z >> 0.1175 2.05755939 -1.94750507j << y ; x >> 0.1175 -13.30504975 -0.86131459j << y ; y >> 0.1175 -87.72519261 -0.97093969j << y ; z >> 0.1175 46.11303391 0.98296207j << z ; x >> 0.1175 2.05755939 -1.94750507j << z ; y >> 0.1175 46.11303391 0.98296207j << z ; z >> 0.1175 -203.75662043 -3.39254200j Dipole Dipole Frequency Real Imaginary ----------------------------------------------------------- << x ; x >> 0.1200 -364.79777490 -40.67085248j << x ; y >> 0.1200 -13.77704163 -1.06552069j << x ; z >> 0.1200 0.99381656 -2.63369456j << y ; x >> 0.1200 -13.77704163 -1.06552069j << y ; y >> 0.1200 -88.26750242 -1.09370254j << y ; z >> 0.1200 46.66911073 1.00108294j << z ; x >> 0.1200 0.99381656 -2.63369456j << z ; y >> 0.1200 46.66911073 1.00108294j << z ; z >> 0.1200 -205.65949595 -3.67439949j Dipole Dipole Frequency Real Imaginary ----------------------------------------------------------- << x ; x >> 0.1225 -386.71780999 -53.56209195j << x ; y >> 0.1225 -14.34338100 -1.37539598j << x ; z >> 0.1225 -0.39884289 -3.67895210j << y ; x >> 0.1225 -14.34338100 -1.37539598j << y ; y >> 0.1225 -88.87302006 -1.26065925j << y ; z >> 0.1225 47.24077715 0.99624533j << z ; x >> 0.1225 -0.39884289 -3.67895210j << z ; y >> 0.1225 47.24077715 0.99624533j << z ; z >> 0.1225 -207.71448508 -4.02042830j Dipole Dipole Frequency Real Imaginary ----------------------------------------------------------- << x ; x >> 0.1250 -414.29086624 -73.79980379j << x ; y >> 0.1250 -15.02914735 -1.87872211j << x ; z >> 0.1250 -2.23189029 -5.35907179j << y ; x >> 0.1250 -15.02914735 -1.87872211j << y ; y >> 0.1250 -89.55724060 -1.50246057j << y ; z >> 0.1250 47.82328006 0.94574270j << z ; x >> 0.1250 -2.23188939 -5.35907046j << z ; y >> 0.1250 47.82327973 0.94574276j << z ; z >> 0.1250 -209.94651240 -4.46824973j Dipole Dipole Frequency Real Imaginary ----------------------------------------------------------- << x ; x >> 0.1275 -448.80788329 -107.74376966j << x ; y >> 0.1275 -15.83674314 -2.76241646j << x ; z >> 0.1275 -4.59524132 -8.24002247j << y ; x >> 0.1275 -15.83674314 -2.76241646j << y ; y >> 0.1275 -90.33489146 -1.88087949j << y ; z >> 0.1275 48.41505285 0.80162915j << z ; x >> 0.1275 -4.59524020 -8.24001999j << z ; y >> 0.1275 48.41505250 0.80162932j << z ; z >> 0.1275 -212.37946455 -5.09248796j Dipole Dipole Frequency Real Imaginary ----------------------------------------------------------- << x ; x >> 0.1300 -488.68280499 -168.90977149j << x ; y >> 0.1300 -16.60872063 -4.43008030j << x ; z >> 0.1300 -7.27641377 -13.52945813j << y ; x >> 0.1300 -16.60872181 -4.43008268j << y ; y >> 0.1300 -91.19298148 -2.52650280j << y ; z >> 0.1300 49.04397296 0.45990307j << z ; x >> 0.1300 -7.27641377 -13.52945813j << z ; y >> 0.1300 49.04397252 0.45990349j << z ; z >> 0.1300 -215.00097027 -6.04881092j Dipole Dipole Frequency Real Imaginary ----------------------------------------------------------- << x ; x >> 0.1325 -515.61918568 -283.58301317j << x ; y >> 0.1325 -16.39454660 -7.53452714j << x ; z >> 0.1325 -8.39078702 -23.49781750j << y ; x >> 0.1325 -16.39454660 -7.53452714j << y ; y >> 0.1325 -91.95646950 -3.69137062j << y ; z >> 0.1325 49.89359041 -0.27308824j << z ; x >> 0.1325 -8.39078702 -23.49781750j << z ; y >> 0.1325 49.89359041 -0.27308824j << z ; z >> 0.1325 -217.58951782 -7.62481842j Dipole Dipole Frequency Real Imaginary ----------------------------------------------------------- << x ; x >> 0.1350 -449.85514942 -465.08736450j << x ; y >> 0.1350 -12.09192049 -10.87276429j << x ; z >> 0.1350 -0.36407010 -38.37481808j << y ; x >> 0.1350 -12.09192049 -10.87276429j << y ; y >> 0.1350 -91.85966032 -5.49059253j << y ; z >> 0.1350 51.65783298 -1.37465925j << z ; x >> 0.1350 -0.36407010 -38.37481808j << z ; y >> 0.1350 51.65783298 -1.37465925j << z ; z >> 0.1350 -219.21542985 -9.83545635j Dipole Dipole Frequency Real Imaginary ----------------------------------------------------------- << x ; x >> 0.1375 -201.14595797 -558.38510347j << x ; y >> 0.1375 -5.87894791 -6.65794111j << x ; z >> 0.1375 21.96393042 -42.39395277j << y ; x >> 0.1375 -5.87894791 -6.65794111j << y ; y >> 0.1375 -90.08836719 -6.41365917j << y ; z >> 0.1375 54.68485025 -1.37422205j << z ; x >> 0.1375 21.96393042 -42.39395277j << z ; y >> 0.1375 54.68485025 -1.37422205j << z ; z >> 0.1375 -219.33562969 -10.68752465j Dipole Dipole Frequency Real Imaginary ----------------------------------------------------------- << x ; x >> 0.1400 3.40142505 -414.09775487j << x ; y >> 0.1400 -8.27748081 -1.14072348j << x ; z >> 0.1400 36.04284603 -28.60804654j << y ; x >> 0.1400 -8.27748081 -1.14072348j << y ; y >> 0.1400 -88.85868074 -5.13143406j << y ; z >> 0.1400 56.91307687 0.08891229j << z ; x >> 0.1400 36.04284603 -28.60804654j << z ; y >> 0.1400 56.91307687 0.08891229j << z ; z >> 0.1400 -220.84348434 -9.49150424j Dipole Dipole Frequency Real Imaginary ----------------------------------------------------------- << x ; x >> 0.1425 30.01554691 -247.58895533j << x ; y >> 0.1425 -11.19665545 -0.72668026j << x ; z >> 0.1425 37.16257033 -16.26226109j << y ; x >> 0.1425 -11.19665545 -0.72668026j << y ; y >> 0.1425 -89.35122491 -3.71223922j << y ; z >> 0.1425 58.23924820 1.33304977j << z ; x >> 0.1425 37.16257033 -16.26226109j << z ; y >> 0.1425 58.23924820 1.33304977j << z ; z >> 0.1425 -224.19362588 -8.66829675j Dipole Dipole Frequency Real Imaginary ----------------------------------------------------------- << x ; x >> 0.1450 -5.94791184 -151.76718988j << x ; y >> 0.1450 -12.51983604 -1.07479610j << x ; z >> 0.1450 34.86264782 -9.39248864j << y ; x >> 0.1450 -12.51983604 -1.07479610j << y ; y >> 0.1450 -90.48552101 -2.99086488j << y ; z >> 0.1450 59.49583938 2.19453253j << z ; x >> 0.1450 34.86264782 -9.39248864j << z ; y >> 0.1450 59.49583938 2.19453253j << z ; z >> 0.1450 -228.27648591 -8.66016593j Dipole Dipole Frequency Real Imaginary ----------------------------------------------------------- << x ; x >> 0.1475 -47.05090376 -101.16270429j << x ; y >> 0.1475 -13.38519093 -1.29912974j << x ; z >> 0.1475 32.59112333 -5.62854484j << y ; x >> 0.1475 -13.38519093 -1.29912974j << y ; y >> 0.1475 -91.75347107 -2.73834521j << y ; z >> 0.1475 60.94982280 2.91741141j << z ; x >> 0.1475 32.59112333 -5.62854484j << z ; y >> 0.1475 60.94982280 2.91741141j << z ; z >> 0.1475 -232.78004863 -9.24243659j Dipole Dipole Frequency Real Imaginary ----------------------------------------------------------- << x ; x >> 0.1500 -82.35664672 -73.23312511j << x ; y >> 0.1500 -14.17780931 -1.47078848j << x ; z >> 0.1500 30.92554712 -3.37201259j << y ; x >> 0.1500 -14.17780931 -1.47078848j << y ; y >> 0.1500 -93.07779583 -2.77408478j << y ; z >> 0.1500 62.67722575 3.68165302j << z ; x >> 0.1500 30.92554712 -3.37201259j << z ; y >> 0.1500 62.67722575 3.68165302j << z ; z >> 0.1500 -237.74102760 -10.35345084j Dipole Dipole Frequency Real Imaginary ----------------------------------------------------------- << x ; x >> 0.1525 -111.74800019 -57.03356009j << x ; y >> 0.1525 -15.00134621 -1.67188255j << x ; z >> 0.1525 29.84351812 -1.83772420j << y ; x >> 0.1525 -15.00134621 -1.67188255j << y ; y >> 0.1525 -94.48356506 -3.05135463j << y ; z >> 0.1525 64.72439835 4.65552314j << z ; x >> 0.1525 29.84351812 -1.83772420j << z ; y >> 0.1525 64.72439835 4.65552314j << z ; z >> 0.1525 -243.28229234 -12.14025571j Dipole Dipole Frequency Real Imaginary ----------------------------------------------------------- << x ; x >> 0.1550 -136.77298645 -47.44366016j << x ; y >> 0.1550 -15.89499481 -1.96784745j << x ; z >> 0.1550 29.23838964 -0.59709517j << y ; x >> 0.1550 -15.89499481 -1.96784745j << y ; y >> 0.1550 -96.00324074 -3.63428870j << y ; z >> 0.1550 67.11801153 6.09433012j << z ; x >> 0.1550 29.23838964 -0.59709517j << z ; y >> 0.1550 67.11801153 6.09433012j << z ; z >> 0.1550 -249.50640036 -15.03753339j Dipole Dipole Frequency Real Imaginary ----------------------------------------------------------- << x ; x >> 0.1575 -158.90930244 -42.00003959j << x ; y >> 0.1575 -16.86201236 -2.45016453j << x ; z >> 0.1575 28.96950366 0.67950247j << y ; x >> 0.1575 -16.86201236 -2.45016453j << y ; y >> 0.1575 -97.59291116 -4.73414659j << y ; z >> 0.1575 69.73145200 8.49069508j << z ; x >> 0.1575 28.96950366 0.67950247j << z ; y >> 0.1575 69.73145200 8.49069508j << z ; z >> 0.1575 -256.20104824 -20.01919196j Dipole Dipole Frequency Real Imaginary ----------------------------------------------------------- << x ; x >> 0.1600 -179.32887658 -39.53662212j << x ; y >> 0.1600 -17.78253158 -3.25714634j << x ; z >> 0.1600 28.66754951 2.33232106j << y ; x >> 0.1600 -17.78253158 -3.25714634j << y ; y >> 0.1600 -98.81805638 -6.72425666j << y ; z >> 0.1600 71.64561340 12.63741567j << z ; x >> 0.1600 28.66754951 2.33232106j << z ; y >> 0.1600 71.64561340 12.63741567j << z ; z >> 0.1600 -261.53091875 -28.70630307j Dipole Dipole Frequency Real Imaginary ----------------------------------------------------------- << x ; x >> 0.1625 -198.91515748 -39.52512278j << x ; y >> 0.1625 -18.22348629 -4.28314537j << x ; z >> 0.1625 27.32991501 4.14045242j << y ; x >> 0.1625 -18.22348629 -4.28314537j << y ; y >> 0.1625 -98.24218068 -9.19752896j << y ; z >> 0.1625 69.89537601 17.71116171j << z ; x >> 0.1625 27.32991501 4.14045242j << z ; y >> 0.1625 69.89537601 17.71116171j << z ; z >> 0.1625 -259.47605756 -39.44227189j Dipole Dipole Frequency Real Imaginary ----------------------------------------------------------- << x ; x >> 0.1650 -218.66063287 -41.69420361j << x ; y >> 0.1650 -18.32377233 -4.60281873j << x ; z >> 0.1650 25.11855040 4.13968755j << y ; x >> 0.1650 -18.32377233 -4.60281873j << y ; y >> 0.1650 -96.20056027 -9.12892903j << y ; z >> 0.1650 65.14454129 17.51427605j << z ; x >> 0.1650 25.11855040 4.13968755j << z ; y >> 0.1650 65.14454129 17.51427605j << z ; z >> 0.1650 -251.45098630 -39.61388369j Dipole Dipole Frequency Real Imaginary ----------------------------------------------------------- << x ; x >> 0.1675 -239.94542117 -46.70751549j << x ; y >> 0.1675 -19.32489706 -4.49145114j << x ; z >> 0.1675 24.43632697 2.72353096j << y ; x >> 0.1675 -19.32489706 -4.49145114j << y ; y >> 0.1675 -96.45922682 -7.18509684j << y ; z >> 0.1675 65.08087119 13.38438423j << z ; x >> 0.1675 24.43632697 2.72353096j << z ; y >> 0.1675 65.08087119 13.38438423j << z ; z >> 0.1675 -253.24771897 -32.11562324j Dipole Dipole Frequency Real Imaginary ----------------------------------------------------------- << x ; x >> 0.1700 -263.82949316 -56.31049956j << x ; y >> 0.1700 -21.11081520 -4.92878850j << x ; z >> 0.1700 24.90383423 1.53769850j << y ; x >> 0.1700 -21.11081520 -4.92878850j << y ; y >> 0.1700 -98.47750559 -6.07465676j << y ; z >> 0.1700 68.58677125 10.79976987j << z ; x >> 0.1700 24.90383423 1.53769850j << z ; y >> 0.1700 68.58677125 10.79976987j << z ; z >> 0.1700 -262.57906396 -28.49756262j Dipole Dipole Frequency Real Imaginary ----------------------------------------------------------- << x ; x >> 0.1725 -291.30073317 -73.69200545j << x ; y >> 0.1725 -23.34348417 -6.18446239j << x ; z >> 0.1725 25.81105437 0.39196710j << y ; x >> 0.1725 -23.34348417 -6.18446239j << y ; y >> 0.1725 -101.03906671 -5.90622512j << y ; z >> 0.1725 73.22167506 9.84302733j << z ; x >> 0.1725 25.81105437 0.39196710j << z ; y >> 0.1725 73.22167506 9.84302733j << z ; z >> 0.1725 -274.09549849 -29.61151531j Dipole Dipole Frequency Real Imaginary ----------------------------------------------------------- << x ; x >> 0.1750 -322.34775825 -105.62411150j << x ; y >> 0.1750 -25.86196893 -8.63573694j << x ; z >> 0.1750 27.50435311 -1.23572481j << y ; x >> 0.1750 -25.86196893 -8.63573694j << y ; y >> 0.1750 -103.84478926 -6.40733938j << y ; z >> 0.1750 78.67728118 9.78840847j << z ; x >> 0.1750 27.50435311 -1.23572481j << z ; y >> 0.1750 78.67728118 9.78840847j << z ; z >> 0.1750 -285.33785041 -34.60914546j Dipole Dipole Frequency Real Imaginary ----------------------------------------------------------- << x ; x >> 0.1775 -350.57564755 -165.90853040j << x ; y >> 0.1775 -28.13949696 -13.02446979j << x ; z >> 0.1775 31.03713635 -2.81932367j << y ; x >> 0.1775 -28.13949696 -13.02446979j << y ; y >> 0.1775 -106.85745352 -7.44917933j << y ; z >> 0.1775 85.43892763 10.79773476j << z ; x >> 0.1775 31.03713635 -2.81932367j << z ; y >> 0.1775 85.43892763 10.79773476j << z ; z >> 0.1775 -294.31626914 -40.41579026j Dipole Dipole Frequency Real Imaginary ----------------------------------------------------------- << x ; x >> 0.1800 -341.89508985 -272.27382902j << x ; y >> 0.1800 -28.17462647 -20.32961042j << x ; z >> 0.1800 36.03802161 -3.36412355j << y ; x >> 0.1800 -28.17462647 -20.32961042j << y ; y >> 0.1800 -110.17654246 -9.04502664j << y ; z >> 0.1800 93.17295226 13.52529414j << z ; x >> 0.1800 36.03802161 -3.36412355j << z ; y >> 0.1800 93.17295226 13.52529414j << z ; z >> 0.1800 -305.82049365 -43.52986120j Dipole Dipole Frequency Real Imaginary ----------------------------------------------------------- << x ; x >> 0.1825 -217.01311237 -370.77581010j << x ; y >> 0.1825 -20.98065611 -27.19429795j << x ; z >> 0.1825 43.70975487 -2.35230774j << y ; x >> 0.1825 -20.98065611 -27.19429795j << y ; y >> 0.1825 -113.72967998 -11.24559944j << y ; z >> 0.1825 101.92415643 17.71465187j << z ; x >> 0.1825 43.70975487 -2.35230774j << z ; y >> 0.1825 101.92415643 17.71465187j << z ; z >> 0.1825 -323.76225102 -49.18847588j Dipole Dipole Frequency Real Imaginary ----------------------------------------------------------- << x ; x >> 0.1850 -60.75137903 -311.42317739j << x ; y >> 0.1850 -12.40211206 -23.91534205j << x ; z >> 0.1850 51.57364922 4.32846052j << y ; x >> 0.1850 -12.40211206 -23.91534205j << y ; y >> 0.1850 -118.08704656 -13.81332107j << y ; z >> 0.1850 112.48781476 24.13470876j << z ; x >> 0.1850 51.57364922 4.32846052j << z ; y >> 0.1850 112.48781476 24.13470876j << z ; z >> 0.1850 -346.55546044 -60.85590519j Dipole Dipole Frequency Real Imaginary ----------------------------------------------------------- << x ; x >> 0.1875 -25.22425478 -197.99194241j << x ; y >> 0.1875 -12.64417585 -18.14802063j << x ; z >> 0.1875 55.53871495 12.34822746j << y ; x >> 0.1875 -12.64417585 -18.14802063j << y ; y >> 0.1875 -124.20337035 -17.95752642j << y ; z >> 0.1875 125.39826829 34.32024518j << z ; x >> 0.1875 55.53871495 12.34822746j << z ; y >> 0.1875 125.39826829 34.32024518j << z ; z >> 0.1875 -374.55298626 -80.60146722j Dipole Dipole Frequency Real Imaginary ----------------------------------------------------------- << x ; x >> 0.1900 -48.84677180 -127.96518193j << x ; y >> 0.1900 -17.06157924 -16.96899780j << x ; z >> 0.1900 60.33756431 20.27726898j << y ; x >> 0.1900 -17.06157924 -16.96899780j << y ; y >> 0.1900 -132.01243706 -25.67610806j << y ; z >> 0.1900 141.18767964 51.42320919j << z ; x >> 0.1900 60.33756431 20.27726898j << z ; y >> 0.1900 141.18767964 51.42320919j << z ; z >> 0.1900 -409.64475525 -115.04306387j Dipole Dipole Frequency Real Imaginary ----------------------------------------------------------- << x ; x >> 0.1925 -82.33999873 -94.69128198j << x ; y >> 0.1925 -22.08971636 -20.79058517j << x ; z >> 0.1925 66.76794719 33.18002146j << y ; x >> 0.1925 -22.08971636 -20.79058517j << y ; y >> 0.1925 -140.56456020 -40.29468288j << y ; z >> 0.1925 158.51834402 82.41919571j << z ; x >> 0.1925 66.76794719 33.18002146j << z ; y >> 0.1925 158.51834402 82.41919571j << z ; z >> 0.1925 -448.79984937 -179.60482361j Dipole Dipole Frequency Real Imaginary ----------------------------------------------------------- << x ; x >> 0.1950 -111.69660922 -84.36697759j << x ; y >> 0.1950 -24.64371174 -30.93656222j << x ; z >> 0.1950 69.62929786 56.75743390j << y ; x >> 0.1950 -24.64371283 -30.93654875j << y ; y >> 0.1950 -144.02322931 -67.78230347j << y ; z >> 0.1950 165.68806858 140.05403899j << z ; x >> 0.1950 69.62931724 56.75744520j << z ; y >> 0.1950 165.68806858 140.05403899j << z ; z >> 0.1950 -467.29914814 -301.33781275j Dipole Dipole Frequency Real Imaginary ----------------------------------------------------------- << x ; x >> 0.1975 -128.87504951 -88.97119608j << x ; y >> 0.1975 -16.23638804 -45.69012790j << x ; z >> 0.1975 52.03297865 89.93525581j << y ; x >> 0.1975 -16.23642389 -45.69011300j << y ; y >> 0.1975 -121.24019488 -106.33372095j << y ; z >> 0.1975 118.80819965 221.85207534j << z ; x >> 0.1975 52.03302145 89.93533217j << z ; y >> 0.1975 118.80819965 221.85207534j << z ; z >> 0.1975 -372.45500374 -476.98669581j Dipole Dipole Frequency Real Imaginary ----------------------------------------------------------- << x ; x >> 0.2000 -127.99950255 -93.75674028j << x ; y >> 0.2000 5.05282398 -48.26349611j << x ; z >> 0.2000 6.49297577 100.96464561j << y ; x >> 0.2000 5.05282398 -48.26349611j << y ; y >> 0.2000 -64.48564890 -112.04993988j << y ; z >> 0.2000 -1.36165553 236.76917199j << z ; x >> 0.2000 6.49297577 100.96464561j << z ; y >> 0.2000 -1.36165553 236.76917199j << z ; z >> 0.2000 -117.58329459 -514.65401191j Dipole Dipole Frequency Real Imaginary ----------------------------------------------------------- << x ; x >> 0.2025 -120.83305752 -81.94027770j << x ; y >> 0.2025 18.63176123 -34.88036959j << x ; z >> 0.2025 -27.55120079 76.11045727j << y ; x >> 0.2025 18.63176123 -34.88036959j << y ; y >> 0.2025 -33.50394936 -75.45455257j << y ; z >> 0.2025 -69.65217691 160.34083664j << z ; x >> 0.2025 -27.55120079 76.11045727j << z ; y >> 0.2025 -69.65217691 160.34083664j << z ; z >> 0.2025 31.64375794 -353.01602824j Dipole Dipole Frequency Real Imaginary ----------------------------------------------------------- << x ; x >> 0.2050 -128.51941403 -61.67963879j << x ; y >> 0.2050 19.65104070 -21.48102850j << x ; z >> 0.2050 -33.28978504 47.03328726j << y ; x >> 0.2050 19.65104070 -21.48102850j << y ; y >> 0.2050 -34.09455595 -45.00762655j << y ; z >> 0.2050 -70.12864286 95.14853432j << z ; x >> 0.2050 -33.28978504 47.03328726j << z ; y >> 0.2050 -70.12864286 95.14853432j << z ; z >> 0.2050 33.06000503 -211.65339711j Dipole Dipole Frequency Real Imaginary ----------------------------------------------------------- << x ; x >> 0.2075 -146.14322893 -49.47328886j << x ; y >> 0.2075 16.13052180 -13.72083865j << x ; z >> 0.2075 -26.97998612 29.99806708j << y ; x >> 0.2075 16.13052180 -13.72083865j << y ; y >> 0.2075 -42.63083099 -28.46500708j << y ; z >> 0.2075 -52.94758095 59.46282841j << z ; x >> 0.2075 -26.97998612 29.99806708j << z ; y >> 0.2075 -52.94758095 59.46282841j << z ; z >> 0.2075 -5.73531208 -134.14942181j Dipole Dipole Frequency Real Imaginary ----------------------------------------------------------- << x ; x >> 0.2100 -165.15322208 -45.65410504j << x ; y >> 0.2100 12.39873390 -9.87087945j << x ; z >> 0.2100 -19.44446006 22.15297669j << y ; x >> 0.2100 12.39873390 -9.87087945j << y ; y >> 0.2100 -51.12283664 -19.79675566j << y ; z >> 0.2100 -35.72967136 40.66696900j << z ; x >> 0.2100 -19.44446006 22.15297669j << z ; y >> 0.2100 -35.72967136 40.66696900j << z ; z >> 0.2100 -45.34872216 -93.96868483j Dipole Dipole Frequency Real Imaginary ----------------------------------------------------------- << x ; x >> 0.2125 -182.08634176 -48.54183690j << x ; y >> 0.2125 9.68557616 -8.32526926j << x ; z >> 0.2125 -14.04075683 20.07293948j << y ; x >> 0.2125 9.68557616 -8.32526926j << y ; y >> 0.2125 -58.25604320 -15.18402335j << y ; z >> 0.2125 -21.53024482 30.50635658j << z ; x >> 0.2125 -14.04075683 20.07293948j << z ; y >> 0.2125 -21.53024482 30.50635658j << z ; z >> 0.2125 -78.70731782 -73.26566058j Dipole Dipole Frequency Real Imaginary ----------------------------------------------------------- << x ; x >> 0.2150 -192.63089904 -54.72910002j << x ; y >> 0.2150 8.96681849 -7.63943567j << x ; z >> 0.2150 -13.63317340 20.41677144j << y ; x >> 0.2150 8.96681849 -7.63943567j << y ; y >> 0.2150 -63.98196396 -12.73565504j << y ; z >> 0.2150 -10.65473942 24.68436149j << z ; x >> 0.2150 -13.63317340 20.41677144j << z ; y >> 0.2150 -10.65473942 24.68436149j << z ; z >> 0.2150 -104.78845487 -62.67404531j Dipole Dipole Frequency Real Imaginary ----------------------------------------------------------- << x ; x >> 0.2175 -200.26540825 -55.07679443j << x ; y >> 0.2175 9.45165112 -5.26842017j << x ; z >> 0.2175 -16.31580019 16.84599931j << y ; x >> 0.2175 9.45165112 -5.26842017j << y ; y >> 0.2175 -68.74089278 -11.27070614j << y ; z >> 0.2175 -2.02098073 20.05968367j << z ; x >> 0.2175 -16.31580019 16.84599931j << z ; y >> 0.2175 -2.02098073 20.05968367j << z ; z >> 0.2175 -126.20172522 -55.07177623j Dipole Dipole Frequency Real Imaginary ----------------------------------------------------------- << x ; x >> 0.2200 -215.17909613 -54.67964635j << x ; y >> 0.2200 8.58245246 -1.53493616j << x ; z >> 0.2200 -16.23876899 11.52778689j << y ; x >> 0.2200 8.58245246 -1.53493616j << y ; y >> 0.2200 -73.11192197 -10.73910884j << y ; z >> 0.2200 6.43474150 16.04682047j << z ; x >> 0.2200 -16.23876899 11.52778689j << z ; y >> 0.2200 6.43474150 16.04682047j << z ; z >> 0.2200 -147.81593642 -50.44058394j Dipole Dipole Frequency Real Imaginary ----------------------------------------------------------- << x ; x >> 0.2225 -232.83439472 -61.14078258j << x ; y >> 0.2225 5.71077456 2.28236617j << x ; z >> 0.2225 -16.41775861 7.66674413j << y ; x >> 0.2225 5.71077456 2.28236617j << y ; y >> 0.2225 -76.54622121 -11.23792863j << y ; z >> 0.2225 15.50885576 13.04817012j << z ; x >> 0.2225 -16.41775861 7.66674413j << z ; y >> 0.2225 15.50885576 13.04817012j << z ; z >> 0.2225 -168.97493241 -50.73059549j Dipole Dipole Frequency Real Imaginary ----------------------------------------------------------- << x ; x >> 0.2250 -249.11963259 -71.35410545j << x ; y >> 0.2250 0.72693472 3.83511401j << x ; z >> 0.2250 -19.31288863 0.88854215j << y ; x >> 0.2250 0.72693853 3.83512274j << y ; y >> 0.2250 -78.69207392 -11.31079375j << y ; z >> 0.2250 25.60706092 12.31842465j << z ; x >> 0.2250 -19.31288863 0.88854215j << z ; y >> 0.2250 25.60706951 12.31843010j << z ; z >> 0.2250 -188.84583980 -54.92395231j Dipole Dipole Frequency Real Imaginary ----------------------------------------------------------- << x ; x >> 0.2275 -268.99876499 -86.72937202j << x ; y >> 0.2275 -2.65593529 2.55889833j << x ; z >> 0.2275 -19.72574320 -13.07726587j << y ; x >> 0.2275 -2.65594235 2.55890599j << y ; y >> 0.2275 -81.61209611 -10.42857386j << y ; z >> 0.2275 34.84723900 14.31765922j << z ; x >> 0.2275 -19.72574445 -13.07725671j << z ; y >> 0.2275 34.84723900 14.31765922j << z ; z >> 0.2275 -208.90021126 -64.37931590j Dipole Dipole Frequency Real Imaginary ----------------------------------------------------------- << x ; x >> 0.2300 -285.17426963 -117.33890717j << x ; y >> 0.2300 -4.10597461 1.76143309j << x ; z >> 0.2300 -9.42123157 -33.58184635j << y ; x >> 0.2300 -4.10598519 1.76143394j << y ; y >> 0.2300 -85.72206787 -10.29570408j << y ; z >> 0.2300 43.04670908 17.49334579j << z ; x >> 0.2300 -9.42124796 -33.58184724j << z ; y >> 0.2300 43.04670908 17.49334579j << z ; z >> 0.2300 -223.69753740 -83.43733663j Dipole Dipole Frequency Real Imaginary ----------------------------------------------------------- << x ; x >> 0.2325 -279.90558046 -150.88878768j << x ; y >> 0.2325 -5.46249968 1.81190168j << x ; z >> 0.2325 22.66044920 -45.76667903j << y ; x >> 0.2325 -5.46249968 1.81190168j << y ; y >> 0.2325 -90.27599277 -11.39005557j << y ; z >> 0.2325 50.85874701 21.71101450j << z ; x >> 0.2325 22.66044920 -45.76667903j << z ; y >> 0.2325 50.85874701 21.71101450j << z ; z >> 0.2325 -221.78285367 -101.46705390j Dipole Dipole Frequency Real Imaginary ----------------------------------------------------------- << x ; x >> 0.2350 -275.53828117 -166.24143924j << x ; y >> 0.2350 -6.77391009 2.11872858j << x ; z >> 0.2350 53.20900944 -28.31347241j << y ; x >> 0.2350 -6.77391009 2.11872858j << y ; y >> 0.2350 -94.86099319 -13.62102975j << y ; z >> 0.2350 58.54384465 26.86591160j << z ; x >> 0.2350 53.20900944 -28.31347241j << z ; y >> 0.2350 58.54384465 26.86591160j << z ; z >> 0.2350 -220.70563230 -100.36676960j Dipole Dipole Frequency Real Imaginary ----------------------------------------------------------- << x ; x >> 0.2375 -289.34131613 -195.23899740j << x ; y >> 0.2375 -8.05147937 3.86879584j << x ; z >> 0.2375 63.29440923 -5.53103469j << y ; x >> 0.2375 -8.05147937 3.86879584j << y ; y >> 0.2375 -99.86675342 -16.70501433j << y ; z >> 0.2375 67.56924280 32.75382565j << z ; x >> 0.2375 63.29440923 -5.53103469j << z ; y >> 0.2375 67.56924280 32.75382565j << z ; z >> 0.2375 -238.53340916 -97.81112947j Dipole Dipole Frequency Real Imaginary ----------------------------------------------------------- << x ; x >> 0.2400 -286.92969010 -268.09691394j << x ; y >> 0.2400 -12.44739432 8.24513470j << x ; z >> 0.2400 67.34459370 11.70499037j << y ; x >> 0.2400 -12.44739432 8.24513470j << y ; y >> 0.2400 -106.12467476 -22.06359605j << y ; z >> 0.2400 80.24079104 42.68313037j << z ; x >> 0.2400 67.34459370 11.70499037j << z ; y >> 0.2400 80.24079104 42.68313037j << z ; z >> 0.2400 -270.39970042 -110.24880164j Dipole Dipole Frequency Real Imaginary ----------------------------------------------------------- << x ; x >> 0.2425 -192.64467899 -343.43484236j << x ; y >> 0.2425 -25.79606192 9.84285808j << x ; z >> 0.2425 71.16153562 29.12775439j << y ; x >> 0.2425 -25.79606192 9.84285808j << y ; y >> 0.2425 -112.46203004 -32.12149835j << y ; z >> 0.2425 94.89885633 62.89543929j << z ; x >> 0.2425 71.16153562 29.12775439j << z ; y >> 0.2425 94.89885633 62.89543929j << z ; z >> 0.2425 -307.11221393 -149.25357159j Dipole Dipole Frequency Real Imaginary ----------------------------------------------------------- << x ; x >> 0.2450 -74.13156324 -294.01447294j << x ; y >> 0.2450 -40.13464918 -4.18134249j << x ; z >> 0.2450 72.85053007 52.15173075j << y ; x >> 0.2450 -40.13464918 -4.18134249j << y ; y >> 0.2450 -115.36954846 -49.59259983j << y ; z >> 0.2450 102.52815531 101.30483944j << z ; x >> 0.2450 72.85053007 52.15173075j << z ; y >> 0.2450 102.52815531 101.30483944j << z ; z >> 0.2450 -328.02746648 -229.51668963j Dipole Dipole Frequency Real Imaginary ----------------------------------------------------------- << x ; x >> 0.2475 -55.63553635 -210.09600812j << x ; y >> 0.2475 -39.09146142 -25.77041956j << x ; z >> 0.2475 62.05037896 82.39073845j << y ; x >> 0.2475 -39.09146142 -25.77041956j << y ; y >> 0.2475 -103.93439426 -72.89394055j << y ; z >> 0.2475 77.33556215 152.63047343j << z ; x >> 0.2475 62.05037896 82.39073845j << z ; y >> 0.2475 77.33556215 152.63047343j << z ; z >> 0.2475 -277.58163625 -338.25941998j Dipole Dipole Frequency Real Imaginary ----------------------------------------------------------- << x ; x >> 0.2500 -75.49607969 -172.01251622j << x ; y >> 0.2500 -25.49575295 -40.30613370j << x ; z >> 0.2500 33.32604858 105.12501141j << y ; x >> 0.2500 -25.49575295 -40.30613370j << y ; y >> 0.2500 -76.15975983 -83.07388483j << y ; z >> 0.2500 16.82128732 174.20891488j << z ; x >> 0.2500 33.32604858 105.12501141j << z ; y >> 0.2500 16.82128732 174.20891488j << z ; z >> 0.2500 -152.05075583 -382.50982189j 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 0.04591241 0.1050 2.85720 0.05291622 0.1075 2.92522 0.06157412 0.1100 2.99325 0.07248439 0.1125 3.06128 0.08654582 0.1150 3.12931 0.10515673 0.1175 3.19734 0.13058264 0.1200 3.26537 0.16667233 0.1225 3.33339 0.22033635 0.1250 3.40142 0.30479395 0.1275 3.46945 0.44708739 0.1300 3.53748 0.70527608 0.1325 3.60551 1.19438245 0.1350 3.67354 1.98245269 0.1375 3.74157 2.41875353 0.1400 3.80959 1.83466350 0.1425 3.87762 1.13237739 0.1450 3.94565 0.72430656 0.1475 4.01368 0.51012372 0.1500 4.08171 0.39596897 0.1525 4.14974 0.33667615 0.1550 4.21776 0.31324836 0.1575 4.28579 0.32137179 0.1600 4.35382 0.36664444 0.1625 4.42185 0.43792843 0.1650 4.48988 0.45612524 0.1675 4.55791 0.44036094 0.1700 4.62594 0.47226327 0.1725 4.69396 0.57584345 0.1750 4.76199 0.78441557 0.1775 4.83002 1.15986158 0.1800 4.89805 1.78734175 0.1825 4.96608 2.40550086 0.1850 5.03411 2.18331764 0.1875 5.10213 1.69963048 0.1900 5.17016 1.56045021 0.1925 5.23819 1.85110338 0.1950 5.30622 2.70304628 0.1975 5.37425 4.05862319 0.2000 5.44228 4.40447577 0.2025 5.51031 3.15935823 0.2050 5.57833 1.99480255 0.2075 5.64636 1.34520217 0.2100 5.71439 1.02332787 0.2125 5.78242 0.88982901 0.2150 5.85045 0.85526204 0.2175 5.91848 0.80723660 0.2200 5.98650 0.77912594 0.2225 6.05453 0.83728795 0.2250 6.12256 0.94628009 0.2275 6.19059 1.12333181 0.2300 6.25862 1.48392617 0.2325 6.32665 1.87440144 0.2350 6.39468 2.01296048 0.2375 6.46270 2.24872359 0.2400 6.53073 2.93744233 0.2425 6.59876 3.89016221 0.2450 6.66679 4.29208623 0.2475 6.73482 4.69997018 0.2500 6.80285 4.87236352 !========================================================================================================================! ! VeloxChem execution completed at Mon May 19 13:45:56 2025. ! !========================================================================================================================! ! Total execution time is 571.97 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. ! !========================================================================================================================!