DBCSR| CPU Multiplication driver XSMM DBCSR| Multrec recursion limit 512 DBCSR| Multiplication stack size 1000 DBCSR| Maximum elements for images UNLIMITED DBCSR| Multiplicative factor virtual images 1 DBCSR| Use multiplication densification T DBCSR| Multiplication size stacks 3 DBCSR| Number of 3D layers SINGLE DBCSR| Use MPI memory allocation T DBCSR| Use RMA algorithm F DBCSR| Use Communication thread T DBCSR| Communication thread load 87 **** **** ****** ** PROGRAM STARTED AT 2019-12-30 16:26:49.892 ***** ** *** *** ** PROGRAM STARTED ON physchem-System-Product-Name ** **** ****** PROGRAM STARTED BY physchem ***** ** ** ** ** PROGRAM PROCESS ID 28184 **** ** ******* ** PROGRAM STARTED IN /home/physchem/Desktop/H_L CP2K| version string: CP2K version 7.0 (Development Version) CP2K| source code revision number: git:c67de69 CP2K| cp2kflags: libint fftw3 libxc elpa parallel mpi3 scalapack xsmm spglib CP2K| is freely available from https://www.cp2k.org/ CP2K| Program compiled at ‫سه‌شنبه ۰۸ اكتبر ۱۹، ساعت CP2K| Program compiled on physchem-System-Product-Name CP2K| Program compiled for local CP2K| Data directory path /home/physchem/cp2k/data CP2K| Input file name HOMO_HUMO-GW.inp GLOBAL| Force Environment number 1 GLOBAL| Basis set file name /home/physchem/cp2k/data/BASIS_def2_QZVP GLOBAL| Potential file name /home/physchem/cp2k/data/GTH_POTENTIALS GLOBAL| MM Potential file name MM_POTENTIAL GLOBAL| Coordinate file name 2s-1met.xyz GLOBAL| Method name CP2K GLOBAL| Project name ALL_ELEC GLOBAL| Preferred FFT library FFTW3 GLOBAL| Preferred diagonalization lib. ELPA GLOBAL| Run type ENERGY GLOBAL| All-to-all communication in single precision F GLOBAL| FFTs using library dependent lengths F GLOBAL| Global print level MEDIUM GLOBAL| MPI I/O enabled T GLOBAL| Total number of message passing processes 8 GLOBAL| Number of threads for this process 1 GLOBAL| This output is from process 0 GLOBAL| CPU model name Intel(R) Core(TM) i7-6700K CPU @ 4.00GHz GLOBAL| CPUID 1002 MEMORY| system memory details [Kb] MEMORY| rank 0 min max average MEMORY| MemTotal 8046860 8046860 8046860 8046860 MEMORY| MemFree 6210676 6210676 6210676 6210676 MEMORY| Buffers 17696 17696 17696 17696 MEMORY| Cached 415572 415572 415572 415572 MEMORY| Slab 86332 86332 86332 86332 MEMORY| SReclaimable 37228 37228 37228 37228 MEMORY| MemLikelyFree 6681172 6681172 6681172 6681172 *** Fundamental physical constants (SI units) *** *** Literature: B. J. Mohr and B. N. Taylor, *** CODATA recommended values of the fundamental physical *** constants: 2006, Web Version 5.1 *** http://physics.nist.gov/constants Speed of light in vacuum [m/s] 2.99792458000000E+08 Magnetic constant or permeability of vacuum [N/A**2] 1.25663706143592E-06 Electric constant or permittivity of vacuum [F/m] 8.85418781762039E-12 Planck constant (h) [J*s] 6.62606896000000E-34 Planck constant (h-bar) [J*s] 1.05457162825177E-34 Elementary charge [C] 1.60217648700000E-19 Electron mass [kg] 9.10938215000000E-31 Electron g factor [ ] -2.00231930436220E+00 Proton mass [kg] 1.67262163700000E-27 Fine-structure constant 7.29735253760000E-03 Rydberg constant [1/m] 1.09737315685270E+07 Avogadro constant [1/mol] 6.02214179000000E+23 Boltzmann constant [J/K] 1.38065040000000E-23 Atomic mass unit [kg] 1.66053878200000E-27 Bohr radius [m] 5.29177208590000E-11 *** Conversion factors *** [u] -> [a.u.] 1.82288848426455E+03 [Angstrom] -> [Bohr] = [a.u.] 1.88972613288564E+00 [a.u.] = [Bohr] -> [Angstrom] 5.29177208590000E-01 [a.u.] -> [s] 2.41888432650478E-17 [a.u.] -> [fs] 2.41888432650478E-02 [a.u.] -> [J] 4.35974393937059E-18 [a.u.] -> [N] 8.23872205491840E-08 [a.u.] -> [K] 3.15774647902944E+05 [a.u.] -> [kJ/mol] 2.62549961709828E+03 [a.u.] -> [kcal/mol] 6.27509468713739E+02 [a.u.] -> [Pa] 2.94210107994716E+13 [a.u.] -> [bar] 2.94210107994716E+08 [a.u.] -> [atm] 2.90362800883016E+08 [a.u.] -> [eV] 2.72113838565563E+01 [a.u.] -> [Hz] 6.57968392072181E+15 [a.u.] -> [1/cm] (wave numbers) 2.19474631370540E+05 [a.u./Bohr**2] -> [1/cm] 5.14048714338585E+03 CELL_TOP| Volume [angstrom^3]: 5625.000 CELL_TOP| Vector a [angstrom 25.000 0.000 0.000 |a| = 25.000 CELL_TOP| Vector b [angstrom 0.000 15.000 0.000 |b| = 15.000 CELL_TOP| Vector c [angstrom 0.000 0.000 15.000 |c| = 15.000 CELL_TOP| Angle (b,c), alpha [degree]: 90.000 CELL_TOP| Angle (a,c), beta [degree]: 90.000 CELL_TOP| Angle (a,b), gamma [degree]: 90.000 CELL_TOP| Numerically orthorhombic: YES CELL| Volume [angstrom^3]: 5625.000 CELL| Vector a [angstrom]: 25.000 0.000 0.000 |a| = 25.000 CELL| Vector b [angstrom]: 0.000 15.000 0.000 |b| = 15.000 CELL| Vector c [angstrom]: 0.000 0.000 15.000 |c| = 15.000 CELL| Angle (b,c), alpha [degree]: 90.000 CELL| Angle (a,c), beta [degree]: 90.000 CELL| Angle (a,b), gamma [degree]: 90.000 CELL| Numerically orthorhombic: YES CELL_REF| Volume [angstrom^3]: 5625.000 CELL_REF| Vector a [angstrom 25.000 0.000 0.000 |a| = 25.000 CELL_REF| Vector b [angstrom 0.000 15.000 0.000 |b| = 15.000 CELL_REF| Vector c [angstrom 0.000 0.000 15.000 |c| = 15.000 CELL_REF| Angle (b,c), alpha [degree]: 90.000 CELL_REF| Angle (a,c), beta [degree]: 90.000 CELL_REF| Angle (a,b), gamma [degree]: 90.000 CELL_REF| Numerically orthorhombic: YES ******************************************************************************* ******************************************************************************* ** ** ** ##### ## ## ** ** ## ## ## ## ## ** ** ## ## ## ###### ** ** ## ## ## ## ## ##### ## ## #### ## ##### ##### ** ** ## ## ## ## ## ## ## ## ## ## ## ## ## ## ** ** ## ## ## ## ## ## ## #### ### ## ###### ###### ** ** ## ### ## ## ## ## ## ## ## ## ## ## ** ** ####### ##### ## ##### ## ## #### ## ##### ## ** ** ## ## ** ** ** ** ... make the atoms dance ** ** ** ** Copyright (C) by CP2K developers group (2000 - 2019) ** ** ** ******************************************************************************* DFT| Spin restricted Kohn-Sham (RKS) calculation RKS DFT| Multiplicity 1 DFT| Number of spin states 1 DFT| Charge 0 DFT| Self-interaction correction (SIC) NO DFT| Cutoffs: density 1.000000E-10 DFT| gradient 1.000000E-10 DFT| tau 1.000000E-10 DFT| cutoff_smoothing_range 0.000000E+00 DFT| XC density smoothing NONE DFT| XC derivatives PW FUNCTIONAL| ROUTINE=NEW FUNCTIONAL| PBE: FUNCTIONAL| J.P.Perdew, K.Burke, M.Ernzerhof, Phys. Rev. Letter, vol. 77, n 18, FUNCTIONAL| pp. 3865-3868, (1996)sx=0.750sc=1.000{spin unpolarized} FUNCTIONAL| PBE_HOLE_T_C_LR: FUNCTIONAL| {LDA version} QS| Method: GAPW QS| Density plane wave grid type NON-SPHERICAL FULLSPACE QS| Number of grid levels: 4 QS| Density cutoff [a.u.]: 150.0 QS| Multi grid cutoff [a.u.]: 1) grid level 150.0 QS| 2) grid level 50.0 QS| 3) grid level 16.7 QS| 4) grid level 5.6 QS| Grid level progression factor: 3.0 QS| Relative density cutoff [a.u.]: 20.0 QS| Consistent realspace mapping and integration QS| Interaction thresholds: eps_pgf_orb: 1.0E-15 QS| eps_filter_matrix: 0.0E+00 QS| eps_core_charge: 1.0E-12 QS| eps_rho_gspace: 1.0E-10 QS| eps_rho_rspace: 1.0E-10 QS| eps_gvg_rspace: 1.0E-05 QS| eps_ppl: 1.0E-02 QS| eps_ppnl: 1.0E-07 QS| GAPW| eps_fit: 1.0E-04 QS| GAPW| eps_iso: 1.0E-12 QS| GAPW| eps_svd: 1.0E-08 QS| GAPW| eps_cpc: 1.0E-10 QS| GAPW| atom-r-grid: quadrature: GC_LOG QS| GAPW| atom-s-grid: max l : 8 QS| GAPW| max_l_rho0 : 2 ATOMIC KIND INFORMATION 1. Atomic kind: C Number of atoms: 10 Orbital Basis Set def2-QZVP Number of orbital shell sets: 17 Number of orbital shells: 17 Number of primitive Cartesian functions: 29 Number of Cartesian basis functions: 72 Number of spherical basis functions: 57 Norm type: 2 Normalised Cartesian orbitals: Set Shell Orbital Exponent Coefficient 1 1 1s 67025.071029 0.210754 10039.986538 0.394420 2284.931691 0.681489 647.141221 1.107503 211.094723 1.690216 76.177644 2.371646 29.633839 2.879905 12.187785 2.751196 2 1 1s 53.026006 1.279547 15.258503 5.110319 3 1 1s 5.240396 2.468500 4 1 1s 2.290502 1.326961 5 1 1s 0.696733 0.543513 6 1 1s 0.275993 0.271384 7 1 1s 0.107399 0.133709 8 1 1px 105.125551 1.197879 24.884461 1.548521 7.863723 1.667474 2.840700 1.549652 1.122714 1.157594 8 1 1py 105.125551 1.197879 24.884461 1.548521 7.863723 1.667474 2.840700 1.549652 1.122714 1.157594 8 1 1pz 105.125551 1.197879 24.884461 1.548521 7.863723 1.667474 2.840700 1.549652 1.122714 1.157594 9 1 1px 0.460507 0.540736 9 1 1py 0.460507 0.540736 9 1 1pz 0.460507 0.540736 10 1 1px 0.189375 0.178071 10 1 1py 0.189375 0.178071 10 1 1pz 0.189375 0.178071 11 1 1px 0.075984 0.056865 11 1 1py 0.075984 0.056865 11 1 1pz 0.075984 0.056865 12 1 1dx2 1.848000 4.821009 12 1 1dxy 1.848000 8.350232 12 1 1dxz 1.848000 8.350232 12 1 1dy2 1.848000 4.821009 12 1 1dyz 1.848000 8.350232 12 1 1dz2 1.848000 4.821009 13 1 1dx2 0.649000 0.772392 13 1 1dxy 0.649000 1.337822 13 1 1dxz 0.649000 1.337822 13 1 1dy2 0.649000 0.772392 13 1 1dyz 0.649000 1.337822 13 1 1dz2 0.649000 0.772392 14 1 1dx2 0.228000 0.123821 14 1 1dxy 0.228000 0.214465 14 1 1dxz 0.228000 0.214465 14 1 1dy2 0.228000 0.123821 14 1 1dyz 0.228000 0.214465 14 1 1dz2 0.228000 0.123821 15 1 1fx3 1.419000 3.235302 15 1 1fx2y 1.419000 7.234355 15 1 1fx2z 1.419000 7.234355 15 1 1fxy2 1.419000 7.234355 15 1 1fxyz 1.419000 12.530271 15 1 1fxz2 1.419000 7.234355 15 1 1fy3 1.419000 3.235302 15 1 1fy2z 1.419000 7.234355 15 1 1fyz2 1.419000 7.234355 15 1 1fz3 1.419000 3.235302 16 1 1fx3 0.485000 0.288984 16 1 1fx2y 0.485000 0.646187 16 1 1fx2z 0.485000 0.646187 16 1 1fxy2 0.485000 0.646187 16 1 1fxyz 0.485000 1.119229 16 1 1fxz2 0.485000 0.646187 16 1 1fy3 0.485000 0.288984 16 1 1fy2z 0.485000 0.646187 16 1 1fyz2 0.485000 0.646187 16 1 1fz3 0.485000 0.288984 17 1 1gx4 1.011000 1.146835 17 1 1gx3y 1.011000 3.034241 17 1 1gx3z 1.011000 3.034241 17 1 1gx2y2 1.011000 3.917189 17 1 1gx2yz 1.011000 6.784770 17 1 1gx2z2 1.011000 3.917189 17 1 1gxy3 1.011000 3.034241 17 1 1gxy2z 1.011000 6.784770 17 1 1gxyz2 1.011000 6.784770 17 1 1gxz3 1.011000 3.034241 17 1 1gy4 1.011000 1.146835 17 1 1gy3z 1.011000 3.034241 17 1 1gy2z2 1.011000 3.917189 17 1 1gyz3 1.011000 3.034241 17 1 1gz4 1.011000 1.146835 RI Auxiliary Basis Set RI-5Z Number of orbital shell sets: 39 Number of orbital shells: 39 Number of primitive Cartesian functions: 39 Number of Cartesian basis functions: 287 Number of spherical basis functions: 193 Norm type: 2 Normalised Cartesian orbitals: Set Shell Orbital Exponent Coefficient 1 1 1s 247.064000 44.413724 2 1 1s 53.400400 14.078892 3 1 1s 13.932000 5.139492 4 1 1s 6.151790 2.783949 5 1 1s 2.838270 1.558477 6 1 1s 1.697980 1.060131 7 1 1s 0.944763 0.682971 8 1 1s 0.555806 0.458778 9 1 1s 0.257433 0.257578 10 1 1s 0.118498 0.143944 11 1 1px 51.517500 196.735876 11 1 1py 51.517500 196.735876 11 1 1pz 51.517500 196.735876 12 1 1px 14.097200 38.936433 12 1 1py 14.097200 38.936433 12 1 1pz 14.097200 38.936433 13 1 1px 5.053190 10.799338 13 1 1py 5.053190 10.799338 13 1 1pz 5.053190 10.799338 14 1 1px 2.540790 4.572472 14 1 1py 2.540790 4.572472 14 1 1pz 2.540790 4.572472 15 1 1px 1.420590 2.210681 15 1 1py 1.420590 2.210681 15 1 1pz 1.420590 2.210681 16 1 1px 0.705145 0.921060 16 1 1py 0.705145 0.921060 16 1 1pz 0.705145 0.921060 17 1 1px 0.353612 0.388686 17 1 1py 0.353612 0.388686 17 1 1pz 0.353612 0.388686 18 1 1px 0.223793 0.219406 18 1 1py 0.223793 0.219406 18 1 1pz 0.223793 0.219406 19 1 1dx2 12.844800 143.443975 19 1 1dxy 12.844800 248.452253 19 1 1dxz 12.844800 248.452253 19 1 1dy2 12.844800 143.443975 19 1 1dyz 12.844800 248.452253 19 1 1dz2 12.844800 143.443975 20 1 1dx2 4.999910 27.516506 20 1 1dxy 4.999910 47.659986 20 1 1dxz 4.999910 47.659986 20 1 1dy2 4.999910 27.516506 20 1 1dyz 4.999910 47.659986 20 1 1dz2 4.999910 27.516506 21 1 1dx2 3.000150 11.256663 21 1 1dxy 3.000150 19.497112 21 1 1dxz 3.000150 19.497112 21 1 1dy2 3.000150 11.256663 21 1 1dyz 3.000150 19.497112 21 1 1dz2 3.000150 11.256663 22 1 1dx2 1.639980 3.911803 22 1 1dxy 1.639980 6.775441 22 1 1dxz 1.639980 6.775441 22 1 1dy2 1.639980 3.911803 22 1 1dyz 1.639980 6.775441 22 1 1dz2 1.639980 3.911803 23 1 1dx2 0.759964 1.018116 23 1 1dxy 0.759964 1.763429 23 1 1dxz 0.759964 1.763429 23 1 1dy2 0.759964 1.018116 23 1 1dyz 0.759964 1.763429 23 1 1dz2 0.759964 1.018116 24 1 1dx2 0.413013 0.350224 24 1 1dxy 0.413013 0.606606 24 1 1dxz 0.413013 0.606606 24 1 1dy2 0.413013 0.350224 24 1 1dyz 0.413013 0.606606 24 1 1dz2 0.413013 0.350224 25 1 1dx2 0.211749 0.108792 25 1 1dxy 0.211749 0.188433 25 1 1dxz 0.211749 0.188433 25 1 1dy2 0.211749 0.108792 25 1 1dyz 0.211749 0.188433 25 1 1dz2 0.211749 0.108792 26 1 1fx3 7.559750 139.507056 26 1 1fx2y 7.559750 311.947262 26 1 1fx2z 7.559750 311.947262 26 1 1fxy2 7.559750 311.947262 26 1 1fxyz 7.559750 540.308506 26 1 1fxz2 7.559750 311.947262 26 1 1fy3 7.559750 139.507056 26 1 1fy2z 7.559750 311.947262 26 1 1fyz2 7.559750 311.947262 26 1 1fz3 7.559750 139.507056 27 1 1fx3 3.116540 18.998444 27 1 1fx2y 3.116540 42.481813 27 1 1fx2z 3.116540 42.481813 27 1 1fxy2 3.116540 42.481813 27 1 1fxyz 3.116540 73.580658 27 1 1fxz2 3.116540 42.481813 27 1 1fy3 3.116540 18.998444 27 1 1fy2z 3.116540 42.481813 27 1 1fyz2 3.116540 42.481813 27 1 1fz3 3.116540 18.998444 28 1 1fx3 2.054360 7.438351 28 1 1fx2y 2.054360 16.632659 28 1 1fx2z 2.054360 16.632659 28 1 1fxy2 2.054360 16.632659 28 1 1fxyz 2.054360 28.808611 28 1 1fxz2 2.054360 16.632659 28 1 1fy3 2.054360 7.438351 28 1 1fy2z 2.054360 16.632659 28 1 1fyz2 2.054360 16.632659 28 1 1fz3 2.054360 7.438351 29 1 1fx3 1.114180 1.877604 29 1 1fx2y 1.114180 4.198450 29 1 1fx2z 1.114180 4.198450 29 1 1fxy2 1.114180 4.198450 29 1 1fxyz 1.114180 7.271929 29 1 1fxz2 1.114180 4.198450 29 1 1fy3 1.114180 1.877604 29 1 1fy2z 1.114180 4.198450 29 1 1fyz2 1.114180 4.198450 29 1 1fz3 1.114180 1.877604 30 1 1fx3 0.603184 0.472027 30 1 1fx2y 0.603184 1.055484 30 1 1fx2z 0.603184 1.055484 30 1 1fxy2 0.603184 1.055484 30 1 1fxyz 0.603184 1.828151 30 1 1fxz2 0.603184 1.055484 30 1 1fy3 0.603184 0.472027 30 1 1fy2z 0.603184 1.055484 30 1 1fyz2 0.603184 1.055484 30 1 1fz3 0.603184 0.472027 31 1 1fx3 0.334627 0.125377 31 1 1fx2y 0.334627 0.280351 31 1 1fx2z 0.334627 0.280351 31 1 1fxy2 0.334627 0.280351 31 1 1fxyz 0.334627 0.485582 31 1 1fxz2 0.334627 0.280351 31 1 1fy3 0.334627 0.125377 31 1 1fy2z 0.334627 0.280351 31 1 1fyz2 0.334627 0.280351 31 1 1fz3 0.334627 0.125377 32 1 1gx4 4.244100 59.271490 32 1 1gx3y 4.244100 156.817624 32 1 1gx3z 4.244100 156.817624 32 1 1gx2y2 4.244100 202.450681 32 1 1gx2yz 4.244100 350.654866 32 1 1gx2z2 4.244100 202.450681 32 1 1gxy3 4.244100 156.817624 32 1 1gxy2z 4.244100 350.654866 32 1 1gxyz2 4.244100 350.654866 32 1 1gxz3 4.244100 156.817624 32 1 1gy4 4.244100 59.271490 32 1 1gy3z 4.244100 156.817624 32 1 1gy2z2 4.244100 202.450681 32 1 1gyz3 4.244100 156.817624 32 1 1gz4 4.244100 59.271490 33 1 1gx4 2.155990 9.203732 33 1 1gx3y 2.155990 24.350786 33 1 1gx3z 2.155990 24.350786 33 1 1gx2y2 2.155990 31.436730 33 1 1gx2yz 2.155990 54.450013 33 1 1gx2z2 2.155990 31.436730 33 1 1gxy3 2.155990 24.350786 33 1 1gxy2z 2.155990 54.450013 33 1 1gxyz2 2.155990 54.450013 33 1 1gxz3 2.155990 24.350786 33 1 1gy4 2.155990 9.203732 33 1 1gy3z 2.155990 24.350786 33 1 1gy2z2 2.155990 31.436730 33 1 1gyz3 2.155990 24.350786 33 1 1gz4 2.155990 9.203732 34 1 1gx4 1.023150 1.185137 34 1 1gx3y 1.023150 3.135578 34 1 1gx3z 1.023150 3.135578 34 1 1gx2y2 1.023150 4.048013 34 1 1gx2yz 1.023150 7.011365 34 1 1gx2z2 1.023150 4.048013 34 1 1gxy3 1.023150 3.135578 34 1 1gxy2z 1.023150 7.011365 34 1 1gxyz2 1.023150 7.011365 34 1 1gxz3 1.023150 3.135578 34 1 1gy4 1.023150 1.185137 34 1 1gy3z 1.023150 3.135578 34 1 1gy2z2 1.023150 4.048013 34 1 1gyz3 1.023150 3.135578 34 1 1gz4 1.023150 1.185137 35 1 1gx4 0.593235 0.264734 35 1 1gx3y 0.593235 0.700419 35 1 1gx3z 0.593235 0.700419 35 1 1gx2y2 0.593235 0.904237 35 1 1gx2yz 0.593235 1.566185 35 1 1gx2z2 0.593235 0.904237 35 1 1gxy3 0.593235 0.700419 35 1 1gxy2z 0.593235 1.566185 35 1 1gxyz2 0.593235 1.566185 35 1 1gxz3 0.593235 0.700419 35 1 1gy4 0.593235 0.264734 35 1 1gy3z 0.593235 0.700419 35 1 1gy2z2 0.593235 0.904237 35 1 1gyz3 0.593235 0.700419 35 1 1gz4 0.593235 0.264734 36 1 1hx5 2.702190 18.768121 36 1 1hx4y 2.702190 56.304362 36 1 1hx4z 2.702190 56.304362 36 1 1hx3y2 2.702190 86.006333 36 1 1hx3yz 2.702190 148.967339 36 1 1hx3z2 2.702190 86.006333 36 1 1hx2y3 2.702190 86.006333 36 1 1hx2y2z 2.702190 192.316007 36 1 1hx2yz2 2.702190 192.316007 36 1 1hx2z3 2.702190 86.006333 36 1 1hxy4 2.702190 56.304362 36 1 1hxy3z 2.702190 148.967339 36 1 1hxy2z2 2.702190 192.316007 36 1 1hxyz3 2.702190 148.967339 36 1 1hxz4 2.702190 56.304362 36 1 1hy5 2.702190 18.768121 36 1 1hy4z 2.702190 56.304362 36 1 1hy3z2 2.702190 86.006333 36 1 1hy2z3 2.702190 86.006333 36 1 1hyz4 2.702190 56.304362 36 1 1hz5 2.702190 18.768121 37 1 1hx5 1.508080 2.819833 37 1 1hx4y 1.508080 8.459499 37 1 1hx4z 1.508080 8.459499 37 1 1hx3y2 1.508080 12.922099 37 1 1hx3yz 1.508080 22.381731 37 1 1hx3z2 1.508080 12.922099 37 1 1hx2y3 1.508080 12.922099 37 1 1hx2y2z 1.508080 28.894691 37 1 1hx2yz2 1.508080 28.894691 37 1 1hx2z3 1.508080 12.922099 37 1 1hxy4 1.508080 8.459499 37 1 1hxy3z 1.508080 22.381731 37 1 1hxy2z2 1.508080 28.894691 37 1 1hxyz3 1.508080 22.381731 37 1 1hxz4 1.508080 8.459499 37 1 1hy5 1.508080 2.819833 37 1 1hy4z 1.508080 8.459499 37 1 1hy3z2 1.508080 12.922099 37 1 1hy2z3 1.508080 12.922099 37 1 1hyz4 1.508080 8.459499 37 1 1hz5 1.508080 2.819833 38 1 1hx5 0.860125 0.454642 38 1 1hx4y 0.860125 1.363925 38 1 1hx4z 0.860125 1.363925 38 1 1hx3y2 0.860125 2.083430 38 1 1hx3yz 0.860125 3.608607 38 1 1hx3z2 0.860125 2.083430 38 1 1hx2y3 0.860125 2.083430 38 1 1hx2y2z 0.860125 4.658691 38 1 1hx2yz2 0.860125 4.658691 38 1 1hx2z3 0.860125 2.083430 38 1 1hxy4 0.860125 1.363925 38 1 1hxy3z 0.860125 3.608607 38 1 1hxy2z2 0.860125 4.658691 38 1 1hxyz3 0.860125 3.608607 38 1 1hxz4 0.860125 1.363925 38 1 1hy5 0.860125 0.454642 38 1 1hy4z 0.860125 1.363925 38 1 1hy3z2 0.860125 2.083430 38 1 1hy2z3 0.860125 2.083430 38 1 1hyz4 0.860125 1.363925 38 1 1hz5 0.860125 0.454642 39 1 1ix6 1.702580 3.291024 39 1 1ix5y 1.702580 10.915092 39 1 1ix5z 1.702580 10.915092 39 1 1ix4y2 1.702580 18.905493 39 1 1ix4yz 1.702580 32.745275 39 1 1ix4z2 1.702580 18.905493 39 1 1ix3y3 1.702580 22.369282 39 1 1ix3y2z 1.702580 50.019234 39 1 1ix3yz2 1.702580 50.019234 39 1 1ix3z3 1.702580 22.369282 39 1 1ix2y4 1.702580 18.905493 39 1 1ix2y3z 1.702580 50.019234 39 1 1ix2y2z2 1.702580 64.574554 39 1 1ix2yz3 1.702580 50.019234 39 1 1ix2z4 1.702580 18.905493 39 1 1ixy5 1.702580 10.915092 39 1 1ixy4z 1.702580 32.745275 39 1 1ixy3z2 1.702580 50.019234 39 1 1ixy2z3 1.702580 50.019234 39 1 1ixyz4 1.702580 32.745275 39 1 1ixz5 1.702580 10.915092 39 1 1iy6 1.702580 3.291024 39 1 1iy5z 1.702580 10.915092 39 1 1iy4z2 1.702580 18.905493 39 1 1iy3z3 1.702580 22.369282 39 1 1iy2z4 1.702580 18.905493 39 1 1iyz5 1.702580 10.915092 39 1 1iz6 1.702580 3.291024 The atoms of this atomic kind are PAW atoms (GAPW): Hard Gaussian function radius: 1.512 Rho0 radius: 1.512 Maximum GTO radius used for PAW projector construction: 24.566 GAPW Soft Basis Set def2-QZVP_soft Number of orbital shell sets: 17 Number of orbital shells: 17 Number of primitive Cartesian functions: 15 Number of Cartesian basis functions: 72 Number of spherical basis functions: 57 Norm type: 2 Normalised Cartesian orbitals: Set Shell Orbital Exponent Coefficient 1 1 1s 2 1 1s 3 1 1s 4 1 1s 2.290502 1.326961 5 1 1s 0.696733 0.543513 6 1 1s 0.275993 0.271384 7 1 1s 0.107399 0.133709 8 1 1px 2.840700 1.549652 1.122714 1.157594 8 1 1py 2.840700 1.549652 1.122714 1.157594 8 1 1pz 2.840700 1.549652 1.122714 1.157594 9 1 1px 0.460507 0.540736 9 1 1py 0.460507 0.540736 9 1 1pz 0.460507 0.540736 10 1 1px 0.189375 0.178071 10 1 1py 0.189375 0.178071 10 1 1pz 0.189375 0.178071 11 1 1px 0.075984 0.056865 11 1 1py 0.075984 0.056865 11 1 1pz 0.075984 0.056865 12 1 1dx2 1.848000 4.821009 12 1 1dxy 1.848000 8.350232 12 1 1dxz 1.848000 8.350232 12 1 1dy2 1.848000 4.821009 12 1 1dyz 1.848000 8.350232 12 1 1dz2 1.848000 4.821009 13 1 1dx2 0.649000 0.772392 13 1 1dxy 0.649000 1.337822 13 1 1dxz 0.649000 1.337822 13 1 1dy2 0.649000 0.772392 13 1 1dyz 0.649000 1.337822 13 1 1dz2 0.649000 0.772392 14 1 1dx2 0.228000 0.123821 14 1 1dxy 0.228000 0.214465 14 1 1dxz 0.228000 0.214465 14 1 1dy2 0.228000 0.123821 14 1 1dyz 0.228000 0.214465 14 1 1dz2 0.228000 0.123821 15 1 1fx3 1.419000 3.235302 15 1 1fx2y 1.419000 7.234355 15 1 1fx2z 1.419000 7.234355 15 1 1fxy2 1.419000 7.234355 15 1 1fxyz 1.419000 12.530271 15 1 1fxz2 1.419000 7.234355 15 1 1fy3 1.419000 3.235302 15 1 1fy2z 1.419000 7.234355 15 1 1fyz2 1.419000 7.234355 15 1 1fz3 1.419000 3.235302 16 1 1fx3 0.485000 0.288984 16 1 1fx2y 0.485000 0.646187 16 1 1fx2z 0.485000 0.646187 16 1 1fxy2 0.485000 0.646187 16 1 1fxyz 0.485000 1.119229 16 1 1fxz2 0.485000 0.646187 16 1 1fy3 0.485000 0.288984 16 1 1fy2z 0.485000 0.646187 16 1 1fyz2 0.485000 0.646187 16 1 1fz3 0.485000 0.288984 17 1 1gx4 1.011000 1.146835 17 1 1gx3y 1.011000 3.034241 17 1 1gx3z 1.011000 3.034241 17 1 1gx2y2 1.011000 3.917189 17 1 1gx2yz 1.011000 6.784770 17 1 1gx2z2 1.011000 3.917189 17 1 1gxy3 1.011000 3.034241 17 1 1gxy2z 1.011000 6.784770 17 1 1gxyz2 1.011000 6.784770 17 1 1gxz3 1.011000 3.034241 17 1 1gy4 1.011000 1.146835 17 1 1gy3z 1.011000 3.034241 17 1 1gy2z2 1.011000 3.917189 17 1 1gyz3 1.011000 3.034241 17 1 1gz4 1.011000 1.146835 GTH Potential information for GTH-PBE-q4 Description: Goedecker-Teter-Hutter pseudopotential Goedecker et al., PRB 54, 1703 (1996) Hartwigsen et al., PRB 58, 3641 (1998) Krack, TCA 114, 145 (2005) Gaussian exponent of the core charge distribution: 4.364419 Electronic configuration (s p d ...): 2 2 Parameters of the local part of the GTH pseudopotential: rloc C1 C2 C3 C4 0.338471 -8.803674 1.339211 Parameters of the non-local part of the GTH pseudopotential: l r(l) h(i,j,l) 0 0.302576 9.622487 1 0.291507 2. Atomic kind: S Number of atoms: 2 Orbital Basis Set def2-QZVP Number of orbital shell sets: 22 Number of orbital shells: 22 Number of primitive Cartesian functions: 41 Number of Cartesian basis functions: 86 Number of spherical basis functions: 70 Norm type: 2 Normalised Cartesian orbitals: Set Shell Orbital Exponent Coefficient 1 1 1s 1273410.902300 0.389363 190697.830070 0.728682 43397.885330 1.262165 12291.809677 2.064193 4009.742082 3.219206 1447.353103 4.772602 564.301029 6.608127 233.745062 8.147842 101.564028 8.187602 45.805907 5.577149 2 1 1s 394.272815 1.484150 121.722496 5.529863 46.754126 10.204331 3 1 1s 20.923008 6.972334 4 1 1s 8.268557 3.475221 5 1 1s 3.862935 1.963804 6 1 1s 1.779468 1.098064 7 1 1s 0.610643 0.492323 8 1 1s 0.274123 0.270003 9 1 1s 0.113259 0.139144 10 1 1px 2189.893046 5.343872 518.945966 7.675084 168.195602 10.158500 63.745283 11.841424 26.597033 11.640306 11.774251 8.755784 5.353438 4.598607 2.470191 1.371690 10 1 1py 2189.893046 5.343872 518.945966 7.675084 168.195602 10.158500 63.745283 11.841424 26.597033 11.640306 11.774251 8.755784 5.353438 4.598607 2.470191 1.371690 10 1 1pz 2189.893046 5.343872 518.945966 7.675084 168.195602 10.158500 63.745283 11.841424 26.597033 11.640306 11.774251 8.755784 5.353438 4.598607 2.470191 1.371690 11 1 1px 82.120288 -21.843282 4.952353 10.606144 11 1 1py 82.120288 -21.843282 4.952353 10.606144 11 1 1pz 82.120288 -21.843282 4.952353 10.606144 12 1 1px 1.082826 1.574485 12 1 1py 1.082826 1.574485 12 1 1pz 1.082826 1.574485 13 1 1px 0.492713 0.588413 13 1 1py 0.492713 0.588413 13 1 1pz 0.492713 0.588413 14 1 1px 0.204835 0.196424 14 1 1py 0.204835 0.196424 14 1 1pz 0.204835 0.196424 15 1 1px 0.080744 0.061352 15 1 1py 0.080744 0.061352 15 1 1pz 0.080744 0.061352 16 1 1dx2 4.159000 19.936094 16 1 1dxy 4.159000 34.530327 16 1 1dxz 4.159000 34.530327 16 1 1dy2 4.159000 19.936094 16 1 1dyz 4.159000 34.530327 16 1 1dz2 4.159000 19.936094 17 1 1dx2 1.019000 1.701039 17 1 1dxy 1.019000 2.946286 17 1 1dxz 1.019000 2.946286 17 1 1dy2 1.019000 1.701039 17 1 1dyz 1.019000 2.946286 17 1 1dz2 1.019000 1.701039 18 1 1dx2 0.464000 0.429354 18 1 1dxy 0.464000 0.743664 18 1 1dxz 0.464000 0.743664 18 1 1dy2 0.464000 0.429354 18 1 1dyz 0.464000 0.743664 18 1 1dz2 0.464000 0.429354 19 1 1dx2 0.194000 0.093339 19 1 1dxy 0.194000 0.161668 19 1 1dxz 0.194000 0.161668 19 1 1dy2 0.194000 0.093339 19 1 1dyz 0.194000 0.161668 19 1 1dz2 0.194000 0.093339 20 1 1fx3 0.335000 0.125691 20 1 1fx2y 0.335000 0.281054 20 1 1fx2z 0.335000 0.281054 20 1 1fxy2 0.335000 0.281054 20 1 1fxyz 0.335000 0.486800 20 1 1fxz2 0.335000 0.281054 20 1 1fy3 0.335000 0.125691 20 1 1fy2z 0.335000 0.281054 20 1 1fyz2 0.335000 0.281054 20 1 1fz3 0.335000 0.125691 21 1 1fx3 0.869000 1.073369 21 1 1fx2y 0.869000 2.400125 21 1 1fx2z 0.869000 2.400125 21 1 1fxy2 0.869000 2.400125 21 1 1fxyz 0.869000 4.157139 21 1 1fxz2 0.869000 2.400125 21 1 1fy3 0.869000 1.073369 21 1 1fy2z 0.869000 2.400125 21 1 1fyz2 0.869000 2.400125 21 1 1fz3 0.869000 1.073369 22 1 1gx4 0.683000 0.390025 22 1 1gx3y 0.683000 1.031909 22 1 1gx3z 0.683000 1.031909 22 1 1gx2y2 0.683000 1.332189 22 1 1gx2yz 0.683000 2.307419 22 1 1gx2z2 0.683000 1.332189 22 1 1gxy3 0.683000 1.031909 22 1 1gxy2z 0.683000 2.307419 22 1 1gxyz2 0.683000 2.307419 22 1 1gxz3 0.683000 1.031909 22 1 1gy4 0.683000 0.390025 22 1 1gy3z 0.683000 1.031909 22 1 1gy2z2 0.683000 1.332189 22 1 1gyz3 0.683000 1.031909 22 1 1gz4 0.683000 0.390025 RI Auxiliary Basis Set RI-5Z Number of orbital shell sets: 48 Number of orbital shells: 48 Number of primitive Cartesian functions: 48 Number of Cartesian basis functions: 335 Number of spherical basis functions: 230 Norm type: 2 Normalised Cartesian orbitals: Set Shell Orbital Exponent Coefficient 1 1 1s 1061.140000 132.507240 2 1 1s 244.799000 44.107996 3 1 1s 98.446100 22.274552 4 1 1s 28.010800 8.677692 5 1 1s 12.843200 4.835206 6 1 1s 6.042910 2.746912 7 1 1s 3.136310 1.679671 8 1 1s 1.545010 0.987662 9 1 1s 0.892243 0.654293 10 1 1s 0.571860 0.468681 11 1 1s 0.279888 0.274251 12 1 1s 0.157649 0.178311 13 1 1px 305.733000 1822.292070 13 1 1py 305.733000 1822.292070 13 1 1pz 305.733000 1822.292070 14 1 1px 91.908000 405.631555 14 1 1py 91.908000 405.631555 14 1 1pz 91.908000 405.631555 15 1 1px 32.378100 110.091626 15 1 1py 32.378100 110.091626 15 1 1pz 32.378100 110.091626 16 1 1px 15.525000 43.926803 16 1 1py 15.525000 43.926803 16 1 1pz 15.525000 43.926803 17 1 1px 6.862790 15.833101 17 1 1py 6.862790 15.833101 17 1 1pz 6.862790 15.833101 18 1 1px 3.362740 6.490927 18 1 1py 3.362740 6.490927 18 1 1pz 3.362740 6.490927 19 1 1px 1.559320 2.483757 19 1 1py 1.559320 2.483757 19 1 1pz 1.559320 2.483757 20 1 1px 0.942964 1.324521 20 1 1py 0.942964 1.324521 20 1 1pz 0.942964 1.324521 21 1 1px 0.651606 0.834491 21 1 1py 0.651606 0.834491 21 1 1pz 0.651606 0.834491 22 1 1px 0.416555 0.477013 22 1 1py 0.416555 0.477013 22 1 1pz 0.416555 0.477013 23 1 1px 0.209989 0.202622 23 1 1py 0.209989 0.202622 23 1 1pz 0.209989 0.202622 24 1 1dx2 95.737500 4822.842736 24 1 1dxy 95.737500 8353.408656 24 1 1dxz 95.737500 8353.408656 24 1 1dy2 95.737500 4822.842736 24 1 1dyz 95.737500 8353.408656 24 1 1dz2 95.737500 4822.842736 25 1 1dx2 31.280400 680.982541 25 1 1dxy 31.280400 1179.496360 25 1 1dxz 31.280400 1179.496360 25 1 1dy2 31.280400 680.982541 25 1 1dyz 31.280400 1179.496360 25 1 1dz2 31.280400 680.982541 26 1 1dx2 10.412400 99.339835 26 1 1dxy 10.412400 172.061641 26 1 1dxz 10.412400 172.061641 26 1 1dy2 10.412400 99.339835 26 1 1dyz 10.412400 172.061641 26 1 1dz2 10.412400 99.339835 27 1 1dx2 5.060970 28.107262 27 1 1dxy 5.060970 48.683206 27 1 1dxz 5.060970 48.683206 27 1 1dy2 5.060970 28.107262 27 1 1dyz 5.060970 48.683206 27 1 1dz2 5.060970 28.107262 28 1 1dx2 1.908710 5.101576 28 1 1dxy 1.908710 8.836189 28 1 1dxz 1.908710 8.836189 28 1 1dy2 1.908710 5.101576 28 1 1dyz 1.908710 8.836189 28 1 1dz2 1.908710 5.101576 29 1 1dx2 1.252180 2.439643 29 1 1dxy 1.252180 4.225586 29 1 1dxz 1.252180 4.225586 29 1 1dy2 1.252180 2.439643 29 1 1dyz 1.252180 4.225586 29 1 1dz2 1.252180 2.439643 30 1 1dx2 0.682681 0.843899 30 1 1dxy 0.682681 1.461676 30 1 1dxz 0.682681 1.461676 30 1 1dy2 0.682681 0.843899 30 1 1dyz 0.682681 1.461676 30 1 1dz2 0.682681 0.843899 31 1 1dx2 0.362559 0.278819 31 1 1dxy 0.362559 0.482928 31 1 1dxz 0.362559 0.482928 31 1 1dy2 0.362559 0.278819 31 1 1dyz 0.362559 0.482928 31 1 1dz2 0.362559 0.278819 32 1 1dx2 0.197272 0.096111 32 1 1dxy 0.197272 0.166469 32 1 1dxz 0.197272 0.166469 32 1 1dy2 0.197272 0.096111 32 1 1dyz 0.197272 0.166469 32 1 1dz2 0.197272 0.096111 33 1 1fx3 18.275800 1016.661418 33 1 1fx2y 18.275800 2273.324040 33 1 1fx2z 18.275800 2273.324040 33 1 1fxy2 18.275800 2273.324040 33 1 1fxyz 18.275800 3937.512739 33 1 1fxz2 18.275800 2273.324040 33 1 1fy3 18.275800 1016.661418 33 1 1fy2z 18.275800 2273.324040 33 1 1fyz2 18.275800 2273.324040 33 1 1fz3 18.275800 1016.661418 34 1 1fx3 8.742590 193.483841 34 1 1fx2y 8.742590 432.643022 34 1 1fx2z 8.742590 432.643022 34 1 1fxy2 8.742590 432.643022 34 1 1fxyz 8.742590 749.359696 34 1 1fxz2 8.742590 432.643022 34 1 1fy3 8.742590 193.483841 34 1 1fy2z 8.742590 432.643022 34 1 1fyz2 8.742590 432.643022 34 1 1fz3 8.742590 193.483841 35 1 1fx3 4.159680 36.378038 35 1 1fx2y 4.159680 81.343766 35 1 1fx2z 4.159680 81.343766 35 1 1fxy2 4.159680 81.343766 35 1 1fxyz 4.159680 140.891536 35 1 1fxz2 4.159680 81.343766 35 1 1fy3 4.159680 36.378038 35 1 1fy2z 4.159680 81.343766 35 1 1fyz2 4.159680 81.343766 35 1 1fz3 4.159680 36.378038 36 1 1fx3 1.753440 5.208456 36 1 1fx2y 1.753440 11.646462 36 1 1fx2z 1.753440 11.646462 36 1 1fxy2 1.753440 11.646462 36 1 1fxyz 1.753440 20.172263 36 1 1fxz2 1.753440 11.646462 36 1 1fy3 1.753440 5.208456 36 1 1fy2z 1.753440 11.646462 36 1 1fyz2 1.753440 11.646462 36 1 1fz3 1.753440 5.208456 37 1 1fx3 1.256690 2.461602 37 1 1fx2y 1.256690 5.504309 37 1 1fx2z 1.256690 5.504309 37 1 1fxy2 1.256690 5.504309 37 1 1fxyz 1.256690 9.533743 37 1 1fxz2 1.256690 5.504309 37 1 1fy3 1.256690 2.461602 37 1 1fy2z 1.256690 5.504309 37 1 1fyz2 1.256690 5.504309 37 1 1fz3 1.256690 2.461602 38 1 1fx3 0.652248 0.562838 38 1 1fx2y 0.652248 1.258543 38 1 1fx2z 0.652248 1.258543 38 1 1fxy2 0.652248 1.258543 38 1 1fxyz 0.652248 2.179861 38 1 1fxz2 0.652248 1.258543 38 1 1fy3 0.652248 0.562838 38 1 1fy2z 0.652248 1.258543 38 1 1fyz2 0.652248 1.258543 38 1 1fz3 0.652248 0.562838 39 1 1fx3 0.352049 0.140544 39 1 1fx2y 0.352049 0.314265 39 1 1fx2z 0.352049 0.314265 39 1 1fxy2 0.352049 0.314265 39 1 1fxyz 0.352049 0.544324 39 1 1fxz2 0.352049 0.314265 39 1 1fy3 0.352049 0.140544 39 1 1fy2z 0.352049 0.314265 39 1 1fyz2 0.352049 0.314265 39 1 1fz3 0.352049 0.140544 40 1 1gx4 5.629410 128.886772 40 1 1gx3y 5.629410 341.002345 40 1 1gx3z 5.629410 341.002345 40 1 1gx2y2 5.629410 440.232135 40 1 1gx2yz 5.629410 762.504425 40 1 1gx2z2 5.629410 440.232135 40 1 1gxy3 5.629410 341.002345 40 1 1gxy2z 5.629410 762.504425 40 1 1gxyz2 5.629410 762.504425 40 1 1gxz3 5.629410 341.002345 40 1 1gy4 5.629410 128.886772 40 1 1gy3z 5.629410 341.002345 40 1 1gy2z2 5.629410 440.232135 40 1 1gyz3 5.629410 341.002345 40 1 1gz4 5.629410 128.886772 41 1 1gx4 2.415590 12.581989 41 1 1gx3y 2.415590 33.288813 41 1 1gx3z 2.415590 33.288813 41 1 1gx2y2 2.415590 42.975673 41 1 1gx2yz 2.415590 74.436049 41 1 1gx2z2 2.415590 42.975673 41 1 1gxy3 2.415590 33.288813 41 1 1gxy2z 2.415590 74.436049 41 1 1gxyz2 2.415590 74.436049 41 1 1gxz3 2.415590 33.288813 41 1 1gy4 2.415590 12.581989 41 1 1gy3z 2.415590 33.288813 41 1 1gy2z2 2.415590 42.975673 41 1 1gyz3 2.415590 33.288813 41 1 1gz4 2.415590 12.581989 42 1 1gx4 1.329300 2.434438 42 1 1gx3y 1.329300 6.440917 42 1 1gx3z 1.329300 6.440917 42 1 1gx2y2 1.329300 8.315188 42 1 1gx2yz 1.329300 14.402328 42 1 1gx2z2 1.329300 8.315188 42 1 1gxy3 1.329300 6.440917 42 1 1gxy2z 1.329300 14.402328 42 1 1gxyz2 1.329300 14.402328 42 1 1gxz3 1.329300 6.440917 42 1 1gy4 1.329300 2.434438 42 1 1gy3z 1.329300 6.440917 42 1 1gy2z2 1.329300 8.315188 42 1 1gyz3 1.329300 6.440917 42 1 1gz4 1.329300 2.434438 43 1 1gx4 0.800123 0.602721 43 1 1gx3y 0.800123 1.594651 43 1 1gx3z 0.800123 1.594651 43 1 1gx2y2 0.800123 2.058685 43 1 1gx2yz 0.800123 3.565747 43 1 1gx2z2 0.800123 2.058685 43 1 1gxy3 0.800123 1.594651 43 1 1gxy2z 0.800123 3.565747 43 1 1gxyz2 0.800123 3.565747 43 1 1gxz3 0.800123 1.594651 43 1 1gy4 0.800123 0.602721 43 1 1gy3z 0.800123 1.594651 43 1 1gy2z2 0.800123 2.058685 43 1 1gyz3 0.800123 1.594651 43 1 1gz4 0.800123 0.602721 44 1 1gx4 0.397931 0.088289 44 1 1gx3y 0.397931 0.233591 44 1 1gx3z 0.397931 0.233591 44 1 1gx2y2 0.397931 0.301564 44 1 1gx2yz 0.397931 0.522325 44 1 1gx2z2 0.397931 0.301564 44 1 1gxy3 0.397931 0.233591 44 1 1gxy2z 0.397931 0.522325 44 1 1gxyz2 0.397931 0.522325 44 1 1gxz3 0.397931 0.233591 44 1 1gy4 0.397931 0.088289 44 1 1gy3z 0.397931 0.233591 44 1 1gy2z2 0.397931 0.301564 44 1 1gyz3 0.397931 0.233591 44 1 1gz4 0.397931 0.088289 45 1 1hx5 3.404060 39.749813 45 1 1hx4y 3.404060 119.249438 45 1 1hx4z 3.404060 119.249438 45 1 1hx3y2 3.404060 182.156526 45 1 1hx3yz 3.404060 315.504357 45 1 1hx3z2 3.404060 182.156526 45 1 1hx2y3 3.404060 182.156526 45 1 1hx2y2z 3.404060 407.314374 45 1 1hx2yz2 3.404060 407.314374 45 1 1hx2z3 3.404060 182.156526 45 1 1hxy4 3.404060 119.249438 45 1 1hxy3z 3.404060 315.504357 45 1 1hxy2z2 3.404060 407.314374 45 1 1hxyz3 3.404060 315.504357 45 1 1hxz4 3.404060 119.249438 45 1 1hy5 3.404060 39.749813 45 1 1hy4z 3.404060 119.249438 45 1 1hy3z2 3.404060 182.156526 45 1 1hy2z3 3.404060 182.156526 45 1 1hyz4 3.404060 119.249438 45 1 1hz5 3.404060 39.749813 46 1 1hx5 1.377130 2.099001 46 1 1hx4y 1.377130 6.297004 46 1 1hx4z 1.377130 6.297004 46 1 1hx3y2 1.377130 9.618833 46 1 1hx3yz 1.377130 16.660307 46 1 1hx3z2 1.377130 9.618833 46 1 1hx2y3 1.377130 9.618833 46 1 1hx2y2z 1.377130 21.508364 46 1 1hx2yz2 1.377130 21.508364 46 1 1hx2z3 1.377130 9.618833 46 1 1hxy4 1.377130 6.297004 46 1 1hxy3z 1.377130 16.660307 46 1 1hxy2z2 1.377130 21.508364 46 1 1hxyz3 1.377130 16.660307 46 1 1hxz4 1.377130 6.297004 46 1 1hy5 1.377130 2.099001 46 1 1hy4z 1.377130 6.297004 46 1 1hy3z2 1.377130 9.618833 46 1 1hy2z3 1.377130 9.618833 46 1 1hyz4 1.377130 6.297004 46 1 1hz5 1.377130 2.099001 47 1 1hx5 0.718603 0.253474 47 1 1hx4y 0.718603 0.760422 47 1 1hx4z 0.718603 0.760422 47 1 1hx3y2 0.718603 1.161564 47 1 1hx3yz 0.718603 2.011888 47 1 1hx3z2 0.718603 1.161564 47 1 1hx2y3 0.718603 1.161564 47 1 1hx2y2z 0.718603 2.597336 47 1 1hx2yz2 0.718603 2.597336 47 1 1hx2z3 0.718603 1.161564 47 1 1hxy4 0.718603 0.760422 47 1 1hxy3z 0.718603 2.011888 47 1 1hxy2z2 0.718603 2.597336 47 1 1hxyz3 0.718603 2.011888 47 1 1hxz4 0.718603 0.760422 47 1 1hy5 0.718603 0.253474 47 1 1hy4z 0.718603 0.760422 47 1 1hy3z2 0.718603 1.161564 47 1 1hy2z3 0.718603 1.161564 47 1 1hyz4 0.718603 0.760422 47 1 1hz5 0.718603 0.253474 48 1 1ix6 1.217610 0.936124 48 1 1ix5y 1.217610 3.104774 48 1 1ix5z 1.217610 3.104774 48 1 1ix4y2 1.217610 5.377626 48 1 1ix4yz 1.217610 9.314321 48 1 1ix4z2 1.217610 5.377626 48 1 1ix3y3 1.217610 6.362892 48 1 1ix3y2z 1.217610 14.227860 48 1 1ix3yz2 1.217610 14.227860 48 1 1ix3z3 1.217610 6.362892 48 1 1ix2y4 1.217610 5.377626 48 1 1ix2y3z 1.217610 14.227860 48 1 1ix2y2z2 1.217610 18.368088 48 1 1ix2yz3 1.217610 14.227860 48 1 1ix2z4 1.217610 5.377626 48 1 1ixy5 1.217610 3.104774 48 1 1ixy4z 1.217610 9.314321 48 1 1ixy3z2 1.217610 14.227860 48 1 1ixy2z3 1.217610 14.227860 48 1 1ixyz4 1.217610 9.314321 48 1 1ixz5 1.217610 3.104774 48 1 1iy6 1.217610 0.936124 48 1 1iy5z 1.217610 3.104774 48 1 1iy4z2 1.217610 5.377626 48 1 1iy3z3 1.217610 6.362892 48 1 1iy2z4 1.217610 5.377626 48 1 1iyz5 1.217610 3.104774 48 1 1iz6 1.217610 0.936124 The atoms of this atomic kind are PAW atoms (GAPW): Hard Gaussian function radius: 1.512 Rho0 radius: 1.512 Maximum GTO radius used for PAW projector construction: 24.566 GAPW Soft Basis Set def2-QZVP_soft Number of orbital shell sets: 22 Number of orbital shells: 22 Number of primitive Cartesian functions: 17 Number of Cartesian basis functions: 86 Number of spherical basis functions: 70 Norm type: 2 Normalised Cartesian orbitals: Set Shell Orbital Exponent Coefficient 1 1 1s 2 1 1s 3 1 1s 4 1 1s 5 1 1s 3.862935 1.963804 6 1 1s 1.779468 1.098064 7 1 1s 0.610643 0.492323 8 1 1s 0.274123 0.270003 9 1 1s 0.113259 0.139144 10 1 1px 2.470191 1.371690 10 1 1py 2.470191 1.371690 10 1 1pz 2.470191 1.371690 11 1 1px 11 1 1py 11 1 1pz 12 1 1px 1.082826 1.574485 12 1 1py 1.082826 1.574485 12 1 1pz 1.082826 1.574485 13 1 1px 0.492713 0.588413 13 1 1py 0.492713 0.588413 13 1 1pz 0.492713 0.588413 14 1 1px 0.204835 0.196424 14 1 1py 0.204835 0.196424 14 1 1pz 0.204835 0.196424 15 1 1px 0.080744 0.061352 15 1 1py 0.080744 0.061352 15 1 1pz 0.080744 0.061352 16 1 1dx2 4.159000 19.936094 16 1 1dxy 4.159000 34.530327 16 1 1dxz 4.159000 34.530327 16 1 1dy2 4.159000 19.936094 16 1 1dyz 4.159000 34.530327 16 1 1dz2 4.159000 19.936094 17 1 1dx2 1.019000 1.701039 17 1 1dxy 1.019000 2.946286 17 1 1dxz 1.019000 2.946286 17 1 1dy2 1.019000 1.701039 17 1 1dyz 1.019000 2.946286 17 1 1dz2 1.019000 1.701039 18 1 1dx2 0.464000 0.429354 18 1 1dxy 0.464000 0.743664 18 1 1dxz 0.464000 0.743664 18 1 1dy2 0.464000 0.429354 18 1 1dyz 0.464000 0.743664 18 1 1dz2 0.464000 0.429354 19 1 1dx2 0.194000 0.093339 19 1 1dxy 0.194000 0.161668 19 1 1dxz 0.194000 0.161668 19 1 1dy2 0.194000 0.093339 19 1 1dyz 0.194000 0.161668 19 1 1dz2 0.194000 0.093339 20 1 1fx3 0.335000 0.125691 20 1 1fx2y 0.335000 0.281054 20 1 1fx2z 0.335000 0.281054 20 1 1fxy2 0.335000 0.281054 20 1 1fxyz 0.335000 0.486800 20 1 1fxz2 0.335000 0.281054 20 1 1fy3 0.335000 0.125691 20 1 1fy2z 0.335000 0.281054 20 1 1fyz2 0.335000 0.281054 20 1 1fz3 0.335000 0.125691 21 1 1fx3 0.869000 1.073369 21 1 1fx2y 0.869000 2.400125 21 1 1fx2z 0.869000 2.400125 21 1 1fxy2 0.869000 2.400125 21 1 1fxyz 0.869000 4.157139 21 1 1fxz2 0.869000 2.400125 21 1 1fy3 0.869000 1.073369 21 1 1fy2z 0.869000 2.400125 21 1 1fyz2 0.869000 2.400125 21 1 1fz3 0.869000 1.073369 22 1 1gx4 0.683000 0.390025 22 1 1gx3y 0.683000 1.031909 22 1 1gx3z 0.683000 1.031909 22 1 1gx2y2 0.683000 1.332189 22 1 1gx2yz 0.683000 2.307419 22 1 1gx2z2 0.683000 1.332189 22 1 1gxy3 0.683000 1.031909 22 1 1gxy2z 0.683000 2.307419 22 1 1gxyz2 0.683000 2.307419 22 1 1gxz3 0.683000 1.031909 22 1 1gy4 0.683000 0.390025 22 1 1gy3z 0.683000 1.031909 22 1 1gy2z2 0.683000 1.332189 22 1 1gyz3 0.683000 1.031909 22 1 1gz4 0.683000 0.390025 GTH Potential information for GTH-PBE-q6 Description: Goedecker-Teter-Hutter pseudopotential Goedecker et al., PRB 54, 1703 (1996) Hartwigsen et al., PRB 58, 3641 (1998) Krack, TCA 114, 145 (2005) Gaussian exponent of the core charge distribution: 2.834467 Electronic configuration (s p d ...): 2 4 Parameters of the local part of the GTH pseudopotential: rloc C1 C2 C3 C4 0.420000 -5.986260 Parameters of the non-local part of the GTH pseudopotential: l r(l) h(i,j,l) 0 0.364820 13.143544 -4.241830 -4.241830 5.476180 1 0.409480 3.700891 3. Atomic kind: H Number of atoms: 10 Orbital Basis Set def2-QZVP Number of orbital shell sets: 10 Number of orbital shells: 10 Number of primitive Cartesian functions: 13 Number of Cartesian basis functions: 35 Number of spherical basis functions: 30 Norm type: 2 Normalised Cartesian orbitals: Set Shell Orbital Exponent Coefficient 1 1 1s 190.691690 0.195396 28.605532 0.363661 6.509594 0.612837 1.841246 0.914889 2 1 1s 0.598537 0.484985 3 1 1s 0.213976 0.224225 4 1 1s 0.080316 0.107526 5 1 1px 2.292000 4.019836 5 1 1py 2.292000 4.019836 5 1 1pz 2.292000 4.019836 6 1 1px 0.838000 1.142865 6 1 1py 0.838000 1.142865 6 1 1pz 0.838000 1.142865 7 1 1px 0.292000 0.305963 7 1 1py 0.292000 0.305963 7 1 1pz 0.292000 0.305963 8 1 1dx2 2.062000 5.840024 8 1 1dxy 2.062000 10.115218 8 1 1dxz 2.062000 10.115218 8 1 1dy2 2.062000 5.840024 8 1 1dyz 2.062000 10.115218 8 1 1dz2 2.062000 5.840024 9 1 1dx2 0.662000 0.799670 9 1 1dxy 0.662000 1.385069 9 1 1dxz 0.662000 1.385069 9 1 1dy2 0.662000 0.799670 9 1 1dyz 0.662000 1.385069 9 1 1dz2 0.662000 0.799670 10 1 1fx3 1.397000 3.123535 10 1 1fx2y 1.397000 6.984436 10 1 1fx2z 1.397000 6.984436 10 1 1fxy2 1.397000 6.984436 10 1 1fxyz 1.397000 12.097399 10 1 1fxz2 1.397000 6.984436 10 1 1fy3 1.397000 3.123535 10 1 1fy2z 1.397000 6.984436 10 1 1fyz2 1.397000 6.984436 10 1 1fz3 1.397000 3.123535 RI Auxiliary Basis Set RI-5Z Number of orbital shell sets: 21 Number of orbital shells: 21 Number of primitive Cartesian functions: 21 Number of Cartesian basis functions: 126 Number of spherical basis functions: 91 Norm type: 2 Normalised Cartesian orbitals: Set Shell Orbital Exponent Coefficient 1 1 1s 23.321500 7.563581 2 1 1s 4.922970 2.355486 3 1 1s 1.775100 1.096042 4 1 1s 0.994218 0.709613 5 1 1s 0.506054 0.427620 6 1 1s 0.236911 0.242019 7 1 1px 5.974580 13.314483 7 1 1py 5.974580 13.314483 7 1 1pz 5.974580 13.314483 8 1 1px 2.052170 3.501118 8 1 1py 2.052170 3.501118 8 1 1pz 2.052170 3.501118 9 1 1px 1.248660 1.881462 9 1 1py 1.248660 1.881462 9 1 1pz 1.248660 1.881462 10 1 1px 0.805545 1.087808 10 1 1py 0.805545 1.087808 10 1 1pz 0.805545 1.087808 11 1 1px 0.347892 0.380843 11 1 1py 0.347892 0.380843 11 1 1pz 0.347892 0.380843 12 1 1dx2 3.858160 17.481346 12 1 1dxy 3.858160 30.278579 12 1 1dxz 3.858160 30.278579 12 1 1dy2 3.858160 17.481346 12 1 1dyz 3.858160 30.278579 12 1 1dz2 3.858160 17.481346 13 1 1dx2 1.710630 4.211459 13 1 1dxy 1.710630 7.294461 13 1 1dxz 1.710630 7.294461 13 1 1dy2 1.710630 4.211459 13 1 1dyz 1.710630 7.294461 13 1 1dz2 1.710630 4.211459 14 1 1dx2 0.979237 1.586584 14 1 1dxy 0.979237 2.748044 14 1 1dxz 0.979237 2.748044 14 1 1dy2 0.979237 1.586584 14 1 1dyz 0.979237 2.748044 14 1 1dz2 0.979237 1.586584 15 1 1dx2 0.625366 0.723843 15 1 1dxy 0.625366 1.253733 15 1 1dxz 0.625366 1.253733 15 1 1dy2 0.625366 0.723843 15 1 1dyz 0.625366 1.253733 15 1 1dz2 0.625366 0.723843 16 1 1fx3 3.101510 18.792914 16 1 1fx2y 3.101510 42.022232 16 1 1fx2z 3.101510 42.022232 16 1 1fxy2 3.101510 42.022232 16 1 1fxyz 3.101510 72.784641 16 1 1fxz2 3.101510 42.022232 16 1 1fy3 3.101510 18.792914 16 1 1fy2z 3.101510 42.022232 16 1 1fyz2 3.101510 42.022232 16 1 1fz3 3.101510 18.792914 17 1 1fx3 1.198110 2.210915 17 1 1fx2y 1.198110 4.943756 17 1 1fx2z 1.198110 4.943756 17 1 1fxy2 1.198110 4.943756 17 1 1fxyz 1.198110 8.562836 17 1 1fxz2 1.198110 4.943756 17 1 1fy3 1.198110 2.210915 17 1 1fy2z 1.198110 4.943756 17 1 1fyz2 1.198110 4.943756 17 1 1fz3 1.198110 2.210915 18 1 1fx3 0.572873 0.420326 18 1 1fx2y 0.572873 0.939876 18 1 1fx2z 0.572873 0.939876 18 1 1fxy2 0.572873 0.939876 18 1 1fxyz 0.572873 1.627914 18 1 1fxz2 0.572873 0.939876 18 1 1fy3 0.572873 0.420326 18 1 1fy2z 0.572873 0.939876 18 1 1fyz2 0.572873 0.939876 18 1 1fz3 0.572873 0.420326 19 1 1gx4 2.987800 22.576266 19 1 1gx3y 2.987800 59.731185 19 1 1gx3z 2.987800 59.731185 19 1 1gx2y2 2.987800 77.112629 19 1 1gx2yz 2.987800 133.562991 19 1 1gx2z2 2.987800 77.112629 19 1 1gxy3 2.987800 59.731185 19 1 1gxy2z 2.987800 133.562991 19 1 1gxyz2 2.987800 133.562991 19 1 1gxz3 2.987800 59.731185 19 1 1gy4 2.987800 22.576266 19 1 1gy3z 2.987800 59.731185 19 1 1gy2z2 2.987800 77.112629 19 1 1gyz3 2.987800 59.731185 19 1 1gz4 2.987800 22.576266 20 1 1gx4 1.231920 1.974865 20 1 1gx3y 1.231920 5.225001 20 1 1gx3z 1.231920 5.225001 20 1 1gx2y2 1.231920 6.745447 20 1 1gx2yz 1.231920 11.683456 20 1 1gx2z2 1.231920 6.745447 20 1 1gxy3 1.231920 5.225001 20 1 1gxy2z 1.231920 11.683456 20 1 1gxyz2 1.231920 11.683456 20 1 1gxz3 1.231920 5.225001 20 1 1gy4 1.231920 1.974865 20 1 1gy3z 1.231920 5.225001 20 1 1gy2z2 1.231920 6.745447 20 1 1gyz3 1.231920 5.225001 20 1 1gz4 1.231920 1.974865 21 1 1hx5 3.247390 34.106027 21 1 1hx4y 3.247390 102.318080 21 1 1hx4z 3.247390 102.318080 21 1 1hx3y2 3.247390 156.293448 21 1 1hx3yz 3.247390 270.708193 21 1 1hx3z2 3.247390 156.293448 21 1 1hx2y3 3.247390 156.293448 21 1 1hx2y2z 3.247390 349.482775 21 1 1hx2yz2 3.247390 349.482775 21 1 1hx2z3 3.247390 156.293448 21 1 1hxy4 3.247390 102.318080 21 1 1hxy3z 3.247390 270.708193 21 1 1hxy2z2 3.247390 349.482775 21 1 1hxyz3 3.247390 270.708193 21 1 1hxz4 3.247390 102.318080 21 1 1hy5 3.247390 34.106027 21 1 1hy4z 3.247390 102.318080 21 1 1hy3z2 3.247390 156.293448 21 1 1hy2z3 3.247390 156.293448 21 1 1hyz4 3.247390 102.318080 21 1 1hz5 3.247390 34.106027 The atoms of this atomic kind are PAW atoms (GAPW): Hard Gaussian function radius: 1.200 Rho0 radius: 1.200 Maximum GTO radius used for PAW projector construction: 24.566 GAPW Soft Basis Set def2-QZVP_soft Number of orbital shell sets: 10 Number of orbital shells: 10 Number of primitive Cartesian functions: 10 Number of Cartesian basis functions: 35 Number of spherical basis functions: 30 Norm type: 2 Normalised Cartesian orbitals: Set Shell Orbital Exponent Coefficient 1 1 1s 1.841246 0.914889 2 1 1s 0.598537 0.484985 3 1 1s 0.213976 0.224225 4 1 1s 0.080316 0.107526 5 1 1px 2.292000 4.019836 5 1 1py 2.292000 4.019836 5 1 1pz 2.292000 4.019836 6 1 1px 0.838000 1.142865 6 1 1py 0.838000 1.142865 6 1 1pz 0.838000 1.142865 7 1 1px 0.292000 0.305963 7 1 1py 0.292000 0.305963 7 1 1pz 0.292000 0.305963 8 1 1dx2 2.062000 5.840024 8 1 1dxy 2.062000 10.115218 8 1 1dxz 2.062000 10.115218 8 1 1dy2 2.062000 5.840024 8 1 1dyz 2.062000 10.115218 8 1 1dz2 2.062000 5.840024 9 1 1dx2 0.662000 0.799670 9 1 1dxy 0.662000 1.385069 9 1 1dxz 0.662000 1.385069 9 1 1dy2 0.662000 0.799670 9 1 1dyz 0.662000 1.385069 9 1 1dz2 0.662000 0.799670 10 1 1fx3 1.397000 3.123535 10 1 1fx2y 1.397000 6.984436 10 1 1fx2z 1.397000 6.984436 10 1 1fxy2 1.397000 6.984436 10 1 1fxyz 1.397000 12.097399 10 1 1fxz2 1.397000 6.984436 10 1 1fy3 1.397000 3.123535 10 1 1fy2z 1.397000 6.984436 10 1 1fyz2 1.397000 6.984436 10 1 1fz3 1.397000 3.123535 GTH Potential information for GTH-PBE-q1 Description: Goedecker-Teter-Hutter pseudopotential Goedecker et al., PRB 54, 1703 (1996) Hartwigsen et al., PRB 58, 3641 (1998) Krack, TCA 114, 145 (2005) Gaussian exponent of the core charge distribution: 12.500000 Electronic configuration (s p d ...): 1 Parameters of the local part of the GTH pseudopotential: rloc C1 C2 C3 C4 0.200000 -4.178900 0.724463 MOLECULE KIND INFORMATION All atoms are their own molecule, skipping detailed information TOTAL NUMBERS AND MAXIMUM NUMBERS Total number of - Atomic kinds: 3 - Atoms: 22 - Shell sets: 314 - Shells: 314 - Primitive Cartesian functions: 502 - Cartesian basis functions: 1242 - Spherical basis functions: 1010 Maximum angular momentum of- Orbital basis functions: 4 - Local part of the GTH pseudopotential: 2 - Non-local part of the GTH pseudopotential: 2 MODULE QUICKSTEP: ATOMIC COORDINATES IN angstrom Atom Kind Element X Y Z Z(eff) Mass 1 1 C 6 12.388500 7.150900 7.398400 4.00 12.0107 2 1 C 6 11.434500 6.144900 7.458400 4.00 12.0107 3 1 C 6 10.093200 6.609700 7.426100 4.00 12.0107 4 1 C 6 10.040900 7.986500 7.340400 4.00 12.0107 5 2 S 16 11.599800 8.702500 7.300600 6.00 32.0650 6 3 H 1 11.705300 5.081700 7.531300 1.00 1.0079 7 3 H 1 9.148900 8.619800 7.305700 1.00 1.0079 8 1 C 6 13.823500 7.007800 7.394500 4.00 12.0107 9 1 C 6 14.824700 7.978200 7.440200 4.00 12.0107 10 2 S 16 14.515000 5.413400 7.327400 6.00 32.0650 11 1 C 6 16.124800 7.401000 7.426100 4.00 12.0107 12 1 C 6 16.115700 6.027400 7.368600 4.00 12.0107 13 3 H 1 17.044000 8.000600 7.460000 1.00 1.0079 14 3 H 1 16.965800 5.340200 7.346700 1.00 1.0079 15 1 C 6 8.892400 5.720200 7.485100 4.00 12.0107 16 3 H 1 8.881300 5.000200 6.642500 1.00 1.0079 17 3 H 1 8.875700 5.126300 8.420800 1.00 1.0079 18 3 H 1 7.956000 6.306900 7.440600 1.00 1.0079 19 1 C 6 14.579100 9.451200 7.500000 4.00 12.0107 20 3 H 1 14.086500 9.828700 6.579200 1.00 1.0079 21 3 H 1 13.918200 9.727100 8.348300 1.00 1.0079 22 3 H 1 15.532400 9.999800 7.619800 1.00 1.0079 SCF PARAMETERS Density guess: ATOMIC -------------------------------------------------------- max_scf: 800 max_scf_history: 0 max_diis: 4 -------------------------------------------------------- eps_scf: 5.00E-05 eps_scf_history: 0.00E+00 eps_diis: 1.00E-01 eps_eigval: 1.00E-05 -------------------------------------------------------- level_shift [a.u.]: 0.00 -------------------------------------------------------- Outer loop SCF in use No variables optimised in outer loop eps_scf 5.00E-05 max_scf 50 No outer loop optimization step_size 5.00E-01 PW_GRID| Information for grid number 1 PW_GRID| Grid distributed over 8 processors PW_GRID| Real space group dimensions 8 1 PW_GRID| the grid is blocked: NO PW_GRID| Cutoff [a.u.] 300.0 PW_GRID| spherical cutoff: NO PW_GRID| Bounds 1 -187 187 Points: 375 PW_GRID| Bounds 2 -112 112 Points: 225 PW_GRID| Bounds 3 -112 112 Points: 225 PW_GRID| Volume element (a.u.^3) 0.2000E-02 Volume (a.u.^3) 37959.3820 PW_GRID| Grid span FULLSPACE PW_GRID| Distribution Average Max Min PW_GRID| G-Vectors 2373046.9 2373375 2373000 PW_GRID| G-Rays 6328.1 6329 6328 PW_GRID| Real Space Points 2373046.9 2379375 2328750 PW_GRID| Information for grid number 2 PW_GRID| Grid distributed over 8 processors PW_GRID| Real space group dimensions 8 1 PW_GRID| the grid is blocked: NO PW_GRID| Cutoff [a.u.] 150.0 PW_GRID| spherical cutoff: NO PW_GRID| Bounds 1 -135 134 Points: 270 PW_GRID| Bounds 2 -80 79 Points: 160 PW_GRID| Bounds 3 -80 79 Points: 160 PW_GRID| Volume element (a.u.^3) 0.5492E-02 Volume (a.u.^3) 37959.3820 PW_GRID| Grid span FULLSPACE PW_GRID| Distribution Average Max Min PW_GRID| G-Vectors 864000.0 864270 863730 PW_GRID| G-Rays 3200.0 3201 3199 PW_GRID| Real Space Points 864000.0 870400 844800 PW_GRID| Information for grid number 3 PW_GRID| Grid distributed over 8 processors PW_GRID| Real space group dimensions 8 1 PW_GRID| the grid is blocked: NO PW_GRID| Cutoff [a.u.] 50.0 PW_GRID| spherical cutoff: NO PW_GRID| Bounds 1 -80 79 Points: 160 PW_GRID| Bounds 2 -48 47 Points: 96 PW_GRID| Bounds 3 -48 47 Points: 96 PW_GRID| Volume element (a.u.^3) 0.2574E-01 Volume (a.u.^3) 37959.3820 PW_GRID| Grid span FULLSPACE PW_GRID| Distribution Average Max Min PW_GRID| G-Vectors 184320.0 184480 184160 PW_GRID| G-Rays 1152.0 1153 1151 PW_GRID| Real Space Points 184320.0 184320 184320 PW_GRID| Information for grid number 4 PW_GRID| Grid distributed over 8 processors PW_GRID| Real space group dimensions 8 1 PW_GRID| the grid is blocked: NO PW_GRID| Cutoff [a.u.] 16.7 PW_GRID| spherical cutoff: NO PW_GRID| Bounds 1 -45 44 Points: 90 PW_GRID| Bounds 2 -27 26 Points: 54 PW_GRID| Bounds 3 -27 26 Points: 54 PW_GRID| Volume element (a.u.^3) 0.1446 Volume (a.u.^3) 37959.3820 PW_GRID| Grid span FULLSPACE PW_GRID| Distribution Average Max Min PW_GRID| G-Vectors 32805.0 32850 32760 PW_GRID| G-Rays 364.5 365 364 PW_GRID| Real Space Points 32805.0 34992 32076 PW_GRID| Information for grid number 5 PW_GRID| Grid distributed over 8 processors PW_GRID| Real space group dimensions 8 1 PW_GRID| the grid is blocked: NO PW_GRID| Cutoff [a.u.] 5.6 PW_GRID| spherical cutoff: NO PW_GRID| Bounds 1 -27 26 Points: 54 PW_GRID| Bounds 2 -16 15 Points: 32 PW_GRID| Bounds 3 -16 15 Points: 32 PW_GRID| Volume element (a.u.^3) 0.6865 Volume (a.u.^3) 37959.3820 PW_GRID| Grid span FULLSPACE PW_GRID| Distribution Average Max Min PW_GRID| G-Vectors 6912.0 6966 6858 PW_GRID| G-Rays 128.0 129 127 PW_GRID| Real Space Points 6912.0 7168 6144 POISSON| Solver Martyna-Tuckerman (MT) POISSON| MT| Alpha 7.000 POISSON| MT| Relative cutoff 2.0 POISSON| Periodicity NONE RS_GRID| Information for grid number 2 RS_GRID| Bounds 1 -135 134 Points: 270 RS_GRID| Bounds 2 -80 79 Points: 160 RS_GRID| Bounds 3 -80 79 Points: 160 RS_GRID| Real space distribution over 8 groups RS_GRID| Real space distribution along direction 1 RS_GRID| Border size 22 RS_GRID| Distribution Average Max Min RS_GRID| Planes 77.8 78 77 RS_GRID| Information for grid number 3 RS_GRID| Bounds 1 -80 79 Points: 160 RS_GRID| Bounds 2 -48 47 Points: 96 RS_GRID| Bounds 3 -48 47 Points: 96 RS_GRID| Real space distribution over 8 groups RS_GRID| Real space distribution along direction 1 RS_GRID| Border size 24 RS_GRID| Distribution Average Max Min RS_GRID| Planes 68.0 68 68 RS_GRID| Information for grid number 4 RS_GRID| Bounds 1 -45 44 Points: 90 RS_GRID| Bounds 2 -27 26 Points: 54 RS_GRID| Bounds 3 -27 26 Points: 54 RS_GRID| Real space fully replicated RS_GRID| Group size 1 RS_GRID| Information for grid number 5 RS_GRID| Bounds 1 -27 26 Points: 54 RS_GRID| Bounds 2 -16 15 Points: 32 RS_GRID| Bounds 3 -16 15 Points: 32 RS_GRID| Real space fully replicated RS_GRID| Group size 1 RI-RPA| using GPW style Number of electrons: 62 Number of occupied orbitals: 31 Number of molecular orbitals: 31 Number of orbital functions: 1010 Number of independent orbital functions: 1010 Extrapolation method: initial_guess Atomic guess: The first density matrix is obtained in terms of atomic orbitals and electronic configurations assigned to each atomic kind Guess for atomic kind: C Electronic structure Total number of core electrons 2.00 Total number of valence electrons 4.00 Total number of electrons 6.00 Multiplicity not specified S [ 2.00] 2.00 P 2.00 ******************************************************************************* Iteration Convergence Energy [au] ******************************************************************************* 1 0.901657E-01 -5.262843507872 2 0.609850E-01 -5.268731762624 3 0.367368E-03 -5.274521233738 4 0.141283E-03 -5.274521377355 5 0.506159E-06 -5.274521404402 Energy components [Hartree] Total Energy :: -5.274521404402 Band Energy :: -1.320827605191 Kinetic Energy :: 3.363258037771 Potential Energy :: -8.637779442174 Virial (-V/T) :: 2.568277350464 Core Energy :: -8.276104178735 XC Energy :: -1.372854088884 Coulomb Energy :: 4.374436863217 Total Pseudopotential Energy :: -11.673752994546 Local Pseudopotential Energy :: -12.321257699973 Nonlocal Pseudopotential Energy :: 0.647504705427 Confinement :: 0.343907780394 Orbital energies State L Occupation Energy[a.u.] Energy[eV] 1 0 2.000 -0.487831 -13.274552 1 1 2.000 -0.172583 -4.696222 Total Electron Density at R=0: 0.000037 Guess for atomic kind: S Electronic structure Total number of core electrons 10.00 Total number of valence electrons 6.00 Total number of electrons 16.00 Multiplicity not specified S [ 2.00 2.00] 2.00 P [ 6.00] 4.00 ******************************************************************************* Iteration Convergence Energy [au] ******************************************************************************* 1 0.409221E-01 -9.949860902337 2 0.228804E-01 -9.950241369263 3 0.116097E-02 -9.950521320132 4 0.670741E-05 -9.950521923653 5 0.537543E-07 -9.950521923681 Energy components [Hartree] Total Energy :: -9.950521923681 Band Energy :: -2.175721007423 Kinetic Energy :: 3.744930843551 Potential Energy :: -13.695452767232 Virial (-V/T) :: 3.657064266171 Core Energy :: -16.308171690526 XC Energy :: -2.042553060083 Coulomb Energy :: 8.400202826929 Total Pseudopotential Energy :: -20.111818547162 Local Pseudopotential Energy :: -22.257097257825 Nonlocal Pseudopotential Energy :: 2.145278710663 Confinement :: 0.587160130846 Orbital energies State L Occupation Energy[a.u.] Energy[eV] 1 0 2.000 -0.614095 -16.710386 1 1 4.000 -0.236883 -6.445902 Total Electron Density at R=0: 0.000004 Guess for atomic kind: H Electronic structure Total number of core electrons 0.00 Total number of valence electrons 1.00 Total number of electrons 1.00 Multiplicity not specified S 1.00 ******************************************************************************* Iteration Convergence Energy [au] ******************************************************************************* 1 0.488658E-02 -0.424219694300 2 0.444514E-03 -0.424245846800 3 0.438904E-04 -0.424246202300 4 0.155664E-06 -0.424246205741 Energy components [Hartree] Total Energy :: -0.424246205741 Band Energy :: -0.199904670813 Kinetic Energy :: 0.457394901488 Potential Energy :: -0.881641107229 Virial (-V/T) :: 1.927527185721 Core Energy :: -0.479051293009 XC Energy :: -0.243418956050 Coulomb Energy :: 0.298224043318 Total Pseudopotential Energy :: -0.955788928400 Local Pseudopotential Energy :: -0.955788928400 Nonlocal Pseudopotential Energy :: 0.000000000000 Confinement :: 0.193427339033 Orbital energies State L Occupation Energy[a.u.] Energy[eV] 1 0 1.000 -0.199905 -5.439683 Total Electron Density at R=0: 0.273971 Re-scaling the density matrix to get the right number of electrons # Electrons Trace(P) Scaling factor 62 62.000 1.000 SCF WAVEFUNCTION OPTIMIZATION ----------------------------------- OT --------------------------------------- Minimizer : CG : conjugate gradient Preconditioner : FULL_KINETIC : inversion of T + eS Precond_solver : DEFAULT Line search : 2PNT : 2 energies, one gradient stepsize : 0.15000000 energy_gap : 0.20000000 eps_taylor : 0.10000E-15 max_taylor : 4 ----------------------------------- OT --------------------------------------- Step Update method Time Convergence Total energy Change ------------------------------------------------------------------------------ 1 OT CG 0.15E+00 8.2 0.02429359 -71.2049034015 -7.12E+01 2 OT LS 0.26E+00 5.6 -73.1843087820 3 OT CG 0.26E+00 8.1 0.01638068 -73.7182043393 -2.51E+00 4 OT LS 0.41E+00 5.5 -75.3236827052 5 OT CG 0.41E+00 8.3 0.01320287 -75.4779168614 -1.76E+00 6 OT LS 0.23E+00 5.6 -75.7076392681 7 OT CG 0.23E+00 8.5 0.00949599 -76.0335110754 -5.56E-01 8 OT LS 0.32E+00 5.7 -76.4542977108 9 OT CG 0.32E+00 8.5 0.00686524 -76.4941075397 -4.61E-01 10 OT LS 0.31E+00 5.7 -76.7323122794 11 OT CG 0.31E+00 8.1 0.00520320 -76.7326476420 -2.39E-01 12 OT LS 0.32E+00 5.5 -76.8668972623 13 OT CG 0.32E+00 8.2 0.00440248 -76.8668867876 -1.34E-01 14 OT LS 0.36E+00 5.6 -76.9746526642 15 OT CG 0.36E+00 8.2 0.00320497 -76.9763129484 -1.09E-01 16 OT LS 0.45E+00 5.6 -77.0459418709 17 OT CG 0.45E+00 8.2 0.00300172 -77.0481829548 -7.19E-02 18 OT LS 0.36E+00 5.6 -77.0963842855 19 OT CG 0.36E+00 8.1 0.00277837 -77.0992874761 -5.11E-02 20 OT LS 0.43E+00 5.5 -77.1500814723 21 OT CG 0.43E+00 8.2 0.00262342 -77.1511231988 -5.18E-02 22 OT LS 0.38E+00 5.4 -77.1908994034 23 OT CG 0.38E+00 8.3 0.00227699 -77.1917283411 -4.06E-02 24 OT LS 0.42E+00 5.4 -77.2255117603 25 OT CG 0.42E+00 8.2 0.00213195 -77.2257762948 -3.40E-02 26 OT LS 0.38E+00 5.4 -77.2526460825 27 OT CG 0.38E+00 8.1 0.00189379 -77.2529471758 -2.72E-02 28 OT LS 0.40E+00 5.4 -77.2751197735 29 OT CG 0.40E+00 8.2 0.00173010 -77.2751361148 -2.22E-02 30 OT LS 0.41E+00 5.5 -77.2940651598 31 OT CG 0.41E+00 8.2 0.00159919 -77.2940706898 -1.89E-02 32 OT LS 0.42E+00 5.4 -77.3107843754 33 OT CG 0.42E+00 8.2 0.00152321 -77.3107973623 -1.67E-02 34 OT LS 0.44E+00 5.4 -77.3266103746 35 OT CG 0.44E+00 8.0 0.00151386 -77.3266290281 -1.58E-02 36 OT LS 0.40E+00 5.4 -77.3409205284 37 OT CG 0.40E+00 8.1 0.00142770 -77.3410441661 -1.44E-02 38 OT LS 0.41E+00 5.4 -77.3541840689 39 OT CG 0.41E+00 8.1 0.00135714 -77.3541871761 -1.31E-02 40 OT LS 0.41E+00 5.5 -77.3659941095 41 OT CG 0.41E+00 8.2 0.00128694 -77.3659950765 -1.18E-02 42 OT LS 0.44E+00 5.4 -77.3773768340 43 OT CG 0.44E+00 8.0 0.00126858 -77.3774211836 -1.14E-02 44 OT LS 0.42E+00 5.3 -77.3878708275 45 OT CG 0.42E+00 8.0 0.00123506 -77.3879141135 -1.05E-02 46 OT LS 0.44E+00 5.4 -77.3984322468 47 OT CG 0.44E+00 8.0 0.00124227 -77.3984556967 -1.05E-02 48 OT LS 0.42E+00 5.3 -77.4085228957 49 OT CG 0.42E+00 8.0 0.00120033 -77.4085629110 -1.01E-02 50 OT LS 0.42E+00 5.5 -77.4180363102 51 OT CG 0.42E+00 8.1 0.00116701 -77.4180359499 -9.47E-03 52 OT LS 0.41E+00 5.5 -77.4266317267 53 OT CG 0.41E+00 8.2 0.00107606 -77.4266505216 -8.61E-03 54 OT LS 0.40E+00 5.4 -77.4339016013 55 OT CG 0.40E+00 8.0 0.00099007 -77.4339029354 -7.25E-03 56 OT LS 0.40E+00 5.4 -77.4400592104 57 OT CG 0.40E+00 8.0 0.00089341 -77.4400591943 -6.16E-03 58 OT LS 0.41E+00 5.4 -77.4451626620 59 OT CG 0.41E+00 8.0 0.00080743 -77.4451641266 -5.10E-03 60 OT LS 0.41E+00 5.3 -77.4493307672 61 OT CG 0.41E+00 8.0 0.00072407 -77.4493308283 -4.17E-03 62 OT LS 0.41E+00 5.3 -77.4526573151 63 OT CG 0.41E+00 8.0 0.00064499 -77.4526575178 -3.33E-03 64 OT LS 0.40E+00 5.3 -77.4552552542 65 OT CG 0.40E+00 8.0 0.00056985 -77.4552560201 -2.60E-03 66 OT LS 0.40E+00 5.3 -77.4572793875 67 OT CG 0.40E+00 8.0 0.00049861 -77.4572794018 -2.02E-03 68 OT LS 0.40E+00 5.4 -77.4588514935 69 OT CG 0.40E+00 8.0 0.00044015 -77.4588517856 -1.57E-03 70 OT LS 0.40E+00 5.3 -77.4600706981 71 OT CG 0.40E+00 8.0 0.00038627 -77.4600707331 -1.22E-03 72 OT LS 0.39E+00 5.3 -77.4609923744 73 OT CG 0.39E+00 8.0 0.00034591 -77.4609927016 -9.22E-04 74 OT LS 0.40E+00 5.3 -77.4617501407 75 OT CG 0.40E+00 8.0 0.00031164 -77.4617505912 -7.58E-04 76 OT LS 0.41E+00 5.3 -77.4623710835 77 OT CG 0.41E+00 8.0 0.00028441 -77.4623711241 -6.21E-04 78 OT LS 0.42E+00 5.3 -77.4628976247 79 OT CG 0.42E+00 7.9 0.00026257 -77.4628978098 -5.27E-04 80 OT LS 0.41E+00 5.3 -77.4633445867 81 OT CG 0.41E+00 8.3 0.00024296 -77.4633445997 -4.47E-04 82 OT LS 0.41E+00 5.6 -77.4637271615 83 OT CG 0.41E+00 8.2 0.00022149 -77.4637271614 -3.83E-04 84 OT LS 0.42E+00 5.4 -77.4640467770 85 OT CG 0.42E+00 8.1 0.00020163 -77.4640467841 -3.20E-04 86 OT LS 0.42E+00 5.6 -77.4643130297 87 OT CG 0.42E+00 8.3 0.00018751 -77.4643130364 -2.66E-04 88 OT LS 0.42E+00 5.4 -77.4645455733 89 OT CG 0.42E+00 8.3 0.00017570 -77.4645455938 -2.33E-04 90 OT LS 0.44E+00 5.5 -77.4647561833 91 OT CG 0.44E+00 8.3 0.00016708 -77.4647563937 -2.11E-04 92 OT LS 0.43E+00 5.6 -77.4649421559 93 OT CG 0.43E+00 8.1 0.00015729 -77.4649422807 -1.86E-04 94 OT LS 0.42E+00 5.4 -77.4651053236 95 OT CG 0.42E+00 7.9 0.00014674 -77.4651053405 -1.63E-04 96 OT LS 0.42E+00 5.3 -77.4652470913 97 OT CG 0.42E+00 7.9 0.00013785 -77.4652470916 -1.42E-04 98 OT LS 0.42E+00 5.3 -77.4653714046 99 OT CG 0.42E+00 8.2 0.00012971 -77.4653714094 -1.24E-04 100 OT LS 0.43E+00 5.5 -77.4654846665 101 OT CG 0.43E+00 8.0 0.00012425 -77.4654847608 -1.13E-04 102 OT LS 0.44E+00 5.3 -77.4655914208 103 OT CG 0.44E+00 8.2 0.00012371 -77.4655914912 -1.07E-04 104 OT LS 0.47E+00 5.3 -77.4657028136 105 OT CG 0.47E+00 7.9 0.00012731 -77.4657031135 -1.12E-04 106 OT LS 0.48E+00 5.3 -77.4658245808 107 OT CG 0.48E+00 8.1 0.00013431 -77.4658246729 -1.22E-04 108 OT LS 0.47E+00 5.4 -77.4659581722 109 OT CG 0.47E+00 8.0 0.00014030 -77.4659581986 -1.34E-04 110 OT LS 0.48E+00 5.3 -77.4661074479 111 OT CG 0.48E+00 8.2 0.00014715 -77.4661075343 -1.49E-04 112 OT LS 0.46E+00 5.4 -77.4662623365 113 OT CG 0.46E+00 8.0 0.00015145 -77.4662628773 -1.55E-04 114 OT LS 0.44E+00 5.3 -77.4664217588 115 OT CG 0.44E+00 8.0 0.00015029 -77.4664219557 -1.59E-04 116 OT LS 0.45E+00 5.3 -77.4665803268 117 OT CG 0.45E+00 8.1 0.00014944 -77.4665803411 -1.58E-04 118 OT LS 0.43E+00 5.4 -77.4667319237 119 OT CG 0.43E+00 8.0 0.00014308 -77.4667320807 -1.52E-04 120 OT LS 0.42E+00 5.3 -77.4668676693 121 OT CG 0.42E+00 8.1 0.00013423 -77.4668677618 -1.36E-04 122 OT LS 0.42E+00 5.5 -77.4669850520 123 OT CG 0.42E+00 8.0 0.00012297 -77.4669850869 -1.17E-04 124 OT LS 0.41E+00 5.3 -77.4670832558 125 OT CG 0.41E+00 8.1 0.00011119 -77.4670832566 -9.82E-05 126 OT LS 0.41E+00 5.3 -77.4671635470 127 OT CG 0.41E+00 8.2 0.00009975 -77.4671635471 -8.03E-05 128 OT LS 0.41E+00 5.4 -77.4672267392 129 OT CG 0.41E+00 8.2 0.00009025 -77.4672267697 -6.32E-05 130 OT LS 0.41E+00 5.5 -77.4672787757 131 OT CG 0.41E+00 8.3 0.00008117 -77.4672787773 -5.20E-05 132 OT LS 0.42E+00 5.4 -77.4673222028 133 OT CG 0.42E+00 7.9 0.00007472 -77.4673222481 -4.35E-05 134 OT LS 0.41E+00 5.3 -77.4673584653 135 OT CG 0.41E+00 8.1 0.00006960 -77.4673584753 -3.62E-05 136 OT LS 0.40E+00 5.3 -77.4673891470 137 OT CG 0.40E+00 7.9 0.00006340 -77.4673891649 -3.07E-05 138 OT LS 0.42E+00 5.3 -77.4674155796 139 OT CG 0.42E+00 7.9 0.00005906 -77.4674156164 -2.65E-05 140 OT LS 0.42E+00 5.3 -77.4674386356 141 OT CG 0.42E+00 7.9 0.00005542 -77.4674386358 -2.30E-05 142 OT LS 0.43E+00 5.3 -77.4674591168 143 OT CG 0.43E+00 7.9 0.00005214 -77.4674591190 -2.05E-05 144 OT LS 0.43E+00 5.3 -77.4674773742 145 OT CG 0.43E+00 7.9 0.00004884 -77.4674773752 -1.83E-05 *** SCF run converged in 145 steps *** Electronic density on regular grids: -61.9074286574 0.0925713426 Core density on regular grids: 62.0000000000 -0.0000000000 Hard and soft densities (Lebedev): -200.4503999696 -200.3578281211 Total Rho_soft + Rho1_hard - Rho1_soft -62.0000005059 Total charge density (r-space): -0.0000005059 Total Rho_soft + Rho0_soft (g-space): -0.0000007178 Overlap energy of the core charge distribution: 0.00000374168893 Self energy of the core charge distribution: -195.81392601758228 Core Hamiltonian energy: 55.05322764120537 Hartree energy: 187.71443633248413 Exchange-correlation energy: -19.30445902473591 GAPW| Exc from hard and soft atomic rho1: -0.05517774936263 GAPW| local Eh = 1 center integrals: -105.06158229887804 Total energy: -77.46747737518042 outer SCF iter = 1 RMS gradient = 0.49E-04 energy = -77.4674773752 outer SCF loop converged in 1 iterations or 145 steps !-----------------------------------------------------------------------------! Mulliken Population Analysis # Atom Element Kind Atomic population Net charge 1 C 1 4.168562 -0.168562 2 C 1 4.175677 -0.175677 3 C 1 3.877846 0.122154 4 C 1 4.555896 -0.555896 5 S 2 5.631030 0.368970 6 H 3 0.829014 0.170986 7 H 3 0.797573 0.202427 8 C 1 4.176467 -0.176467 9 C 1 3.907927 0.092073 10 S 2 5.660530 0.339470 11 C 1 4.183258 -0.183258 12 C 1 4.488085 -0.488085 13 H 3 0.804193 0.195807 14 H 3 0.762608 0.237392 15 C 1 4.576932 -0.576932 16 H 3 0.783248 0.216752 17 H 3 0.781902 0.218098 18 H 3 0.844146 0.155854 19 C 1 4.576405 -0.576405 20 H 3 0.775715 0.224285 21 H 3 0.794004 0.205996 22 H 3 0.848983 0.151017 # Total charge 62.000000 0.000000 !-----------------------------------------------------------------------------! !-----------------------------------------------------------------------------! Hirshfeld Charges #Atom Element Kind Ref Charge Population Net charge 1 C 1 4.000 3.864 0.136 2 C 1 4.000 4.421 -0.421 3 C 1 4.000 3.991 0.009 4 C 1 4.000 4.345 -0.345 5 S 2 6.000 6.468 -0.468 6 H 3 1.000 0.524 0.476 7 H 3 1.000 0.519 0.481 8 C 1 4.000 3.881 0.119 9 C 1 4.000 3.996 0.004 10 S 2 6.000 6.389 -0.389 11 C 1 4.000 4.473 -0.473 12 C 1 4.000 4.314 -0.314 13 H 3 1.000 0.526 0.474 14 H 3 1.000 0.518 0.482 15 C 1 4.000 5.308 -1.308 16 H 3 1.000 0.532 0.468 17 H 3 1.000 0.532 0.468 18 H 3 1.000 0.535 0.465 19 C 1 4.000 5.174 -1.174 20 H 3 1.000 0.530 0.470 21 H 3 1.000 0.529 0.471 22 H 3 1.000 0.534 0.466 Total Charge 0.095 !-----------------------------------------------------------------------------! Eigenvalues of the occupied subspace spin 1 --------------------------------------------- -0.75802099 -0.73644353 -0.64538039 -0.63422139 -0.61762978 -0.57421848 -0.54782806 -0.53258657 -0.46683328 -0.44725126 -0.41239332 -0.39567307 -0.37899166 -0.34670326 -0.32828900 -0.31622793 -0.31362992 -0.30683559 -0.28429369 -0.27971065 -0.27808386 -0.26531176 -0.26388044 -0.26105041 -0.24939964 -0.23644836 -0.22192975 -0.19035964 -0.16249399 -0.16071184 -0.12109822 Fermi Energy [eV] : -3.295250 Lowest Eigenvalues of the unoccupied subspace spin 1 ----------------------------------------------------- Reached convergence in 107 iterations -0.01697275 HOMO - LUMO gap [eV] : 2.833398 RI-RPA section -------------- Used number of processes per group: 1 Maximum allowed memory usage per MPI processes: 1024.00 MiB GPW_INFO| Density cutoff [a.u.]: 150.0 GPW_INFO| Relative density cutoff [a.u.]: 25.0 RI_INFO| Cholesky decomposition group size: 1 RI_INFO| Number of groups for auxiliary basis functions 8 RI_INFO| Occupied basis set size: 31 RI_INFO| Virtual basis set size: 979 RI_INFO| Auxiliary basis set size: 3300 RI_INFO| Total memory for (ia|K) integrals: 764.10 MiB RI_INFO| Total memory for G0W0-(nm|K) integrals: 508.58 MiB =================================================================================== = BAD TERMINATION OF ONE OF YOUR APPLICATION PROCESSES = PID 28187 RUNNING AT physchem-System-Product-Name = EXIT CODE: 9 = CLEANING UP REMAINING PROCESSES = YOU CAN IGNORE THE BELOW CLEANUP MESSAGES =================================================================================== YOUR APPLICATION TERMINATED WITH THE EXIT STRING: Killed (signal 9) This typically refers to a problem with your application. 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