argument 1 = /data/edo/nwchem/nwchem-socketpoller//QA/tests/rt_tddft_dplot/rt_tddft_dplot.nw NWChem w/ OpenMP: maximum threads = 2 ============================== echo of input deck ============================== echo start both geometry "system" noautosym O 0.00000000 -0.00001441 -0.34824012 H -0.00000000 0.76001092 -0.93285191 H 0.00000000 -0.75999650 -0.93290797 end set geometry "system" basis spherical * library 6-31G end dft xc pbe0 end task dft energy dplot gaussian limitxyz -10 10 101 -10 10 101 -10 10 101 end rt_tddft dt 0.2 tmax 0.6 tag "driver" field "driver" type gaussian polarization z frequency 0.3768 center 393.3 width 64.8 max 0.0001 end visualization tstart 0.0 tend 0.6 treference 0.0 dplot end excite "system" with "driver" end task dft rt_tddft ================================================================================ Northwest Computational Chemistry Package (NWChem) 7.2.3 -------------------------------------------------------- Environmental Molecular Sciences Laboratory Pacific Northwest National Laboratory Richland, WA 99352 Copyright (c) 1994-2022 Pacific Northwest National Laboratory Battelle Memorial Institute NWChem is an open-source computational chemistry package distributed under the terms of the Educational Community License (ECL) 2.0 A copy of the license is included with this distribution in the LICENSE.TXT file ACKNOWLEDGMENT -------------- This software and its documentation were developed at the EMSL at Pacific Northwest National Laboratory, a multiprogram national laboratory, operated for the U.S. Department of Energy by Battelle under Contract Number DE-AC05-76RL01830. Support for this work was provided by the Department of Energy Office of Biological and Environmental Research, Office of Basic Energy Sciences, and the Office of Advanced Scientific Computing. Job information --------------- hostname = mica program = /data/edo/nwchem/nwchem-socketpoller//bin/LINUX64/nwchem date = Thu Sep 25 10:04:17 2025 compiled = Thu_Sep_25_09:51:31_2025 source = /data/edo/nwchem/nwchem-socketpoller/ nwchem branch = 7.2.3 nwchem revision = v7.2.0-beta1-1491-ga8c42a6c7a ga revision = 5.9.2 use scalapack = T input = /data/edo/nwchem/nwchem-socketpoller//QA/tests/rt_tddft_dplot/rt_tddft_dplot.nw prefix = both. data base = ./both.db status = startup nproc = 4 time left = -1s Memory information ------------------ heap = 26214394 doubles = 200.0 Mbytes stack = 26214399 doubles = 200.0 Mbytes global = 52428800 doubles = 400.0 Mbytes (distinct from heap & stack) total = 104857593 doubles = 800.0 Mbytes verify = yes hardfail = no Directory information --------------------- 0 permanent = . 0 scratch = . NWChem Input Module ------------------- Scaling coordinates for geometry "system" by 1.889725989 (inverse scale = 0.529177249) ------ auto-z ------ no constraints, skipping 0.0000000000000000 no constraints, skipping 0.0000000000000000 Geometry "system" -> "" ----------------------- Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- 1 O 8.0000 0.00000000 -0.00000432 0.11692796 2 H 1.0000 0.00000000 0.76002101 -0.46768383 3 H 1.0000 0.00000000 -0.75998641 -0.46773989 Atomic Mass ----------- O 15.994910 H 1.007825 Effective nuclear repulsion energy (a.u.) 9.1782628739 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- 0.0000000000 -0.0000000000 0.0000000000 Z-matrix (autoz) -------- Units are Angstrom for bonds and degrees for angles Type Name I J K L M Value ----------- -------- ----- ----- ----- ----- ----- ---------- 1 Stretch 1 2 0.95886 2 Stretch 1 3 0.95886 3 Bend 2 1 3 104.86077 XYZ format geometry ------------------- 3 system O 0.00000000 -0.00000432 0.11692796 H 0.00000000 0.76002101 -0.46768383 H 0.00000000 -0.75998641 -0.46773989 ============================================================================== internuclear distances ------------------------------------------------------------------------------ center one | center two | atomic units | angstroms ------------------------------------------------------------------------------ 2 H | 1 O | 1.81198 | 0.95886 3 H | 1 O | 1.81198 | 0.95886 ------------------------------------------------------------------------------ number of included internuclear distances: 2 ============================================================================== ============================================================================== internuclear angles ------------------------------------------------------------------------------ center 1 | center 2 | center 3 | degrees ------------------------------------------------------------------------------ 2 H | 1 O | 3 H | 104.86 ------------------------------------------------------------------------------ number of included internuclear angles: 1 ============================================================================== Summary of "ao basis" -> "" (spherical) ------------------------------------------------------------------------------ Tag Description Shells Functions and Types ---------------- ------------------------------ ------ --------------------- * 6-31G on all atoms NWChem DFT Module ----------------- Basis "ao basis" -> "ao basis" (spherical) ----- O (Oxygen) ---------- Exponent Coefficients -------------- --------------------------------------------------------- 1 S 5.48467170E+03 0.001831 1 S 8.25234950E+02 0.013950 1 S 1.88046960E+02 0.068445 1 S 5.29645000E+01 0.232714 1 S 1.68975700E+01 0.470193 1 S 5.79963530E+00 0.358521 2 S 1.55396160E+01 -0.110778 2 S 3.59993360E+00 -0.148026 2 S 1.01376180E+00 1.130767 3 P 1.55396160E+01 0.070874 3 P 3.59993360E+00 0.339753 3 P 1.01376180E+00 0.727159 4 S 2.70005800E-01 1.000000 5 P 2.70005800E-01 1.000000 H (Hydrogen) ------------ Exponent Coefficients -------------- --------------------------------------------------------- 1 S 1.87311370E+01 0.033495 1 S 2.82539370E+00 0.234727 1 S 6.40121700E-01 0.813757 2 S 1.61277800E-01 1.000000 Summary of "ao basis" -> "ao basis" (spherical) ------------------------------------------------------------------------------ Tag Description Shells Functions and Types ---------------- ------------------------------ ------ --------------------- O 6-31G 5 9 3s2p H 6-31G 2 2 2s Summary of "ao basis" -> "ao basis" (spherical) ------------------------------------------------------------------------------ Tag Description Shells Functions and Types ---------------- ------------------------------ ------ --------------------- O 6-31G 5 9 3s2p H 6-31G 2 2 2s Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 3 No. of electrons : 10 Alpha electrons : 5 Beta electrons : 5 Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: 50 AO basis - number of functions: 13 number of shells: 9 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- PBE0 Method XC Functional Hartree-Fock (Exact) Exchange 0.250 PerdewBurkeErnzerhof Exchange Functional 0.750 Perdew 1991 LDA Correlation Functional 1.000 local PerdewBurkeErnz. Correlation Functional 1.000 non-local Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- O 0.60 49 5.0 434 H 0.35 45 6.0 434 Grid pruning is: on Number of quadrature shells: 139 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters 50 iters 50 iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 Superposition of Atomic Density Guess ------------------------------------- Sum of atomic energies: -75.75081731 Non-variational initial energy ------------------------------ Total energy = -75.915907 1-e energy = -121.707269 2-e energy = 36.613100 HOMO = -0.468530 LUMO = 0.115869 Time after variat. SCF: 0.3 Time prior to 1st pass: 0.3 Local filesystem for scratch_dir #quartets = 1.035D+03 #integrals = 2.447D+03 #direct = 0.0% #cached =100.0% Integral file = ./both.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 Max. records in memory = 3 Max. records in file = 642860 No. of bits per label = 8 No. of bits per value = 64 File balance: exchanges= 0 moved= 0 time= 0.0 Local filesystem for scratch_dir Grid_pts file = ./both.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 Max. records in memory = 7 Max. recs in file = 3428314 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 25.93 25930498 Stack Space remaining (MW): 26.21 26214172 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ d= 0,ls=0.0,diis 1 -76.2620720391 -8.54D+01 5.17D-02 3.54D-01 0.4 d= 0,ls=0.0,diis 2 -76.2625292635 -4.57D-04 2.56D-02 4.21D-01 0.6 d= 0,ls=0.0,diis 3 -76.3007556296 -3.82D-02 2.40D-03 4.88D-03 0.7 d= 0,ls=0.0,diis 4 -76.3011951253 -4.39D-04 8.18D-05 1.75D-06 0.8 d= 0,ls=0.0,diis 5 -76.3011953681 -2.43D-07 1.12D-05 8.45D-09 0.9 d= 0,ls=0.0,diis 6 -76.3011953702 -2.10D-09 1.07D-06 1.02D-10 1.0 Total DFT energy = -76.301195370235 One electron energy = -123.004765155644 Coulomb energy = 46.797780880318 Exchange-Corr. energy = -9.272473968831 Nuclear repulsion energy = 9.178262873922 Numeric. integr. density = 10.000001469155 Total iterative time = 0.8s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 1 Occ=2.000000D+00 E=-1.920603D+01 MO Center= -7.8D-14, -4.3D-06, 1.2D-01, r^2= 1.5D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.995134 1 O s 2 0.027204 1 O s Vector 2 Occ=2.000000D+00 E=-1.044270D+00 MO Center= 1.4D-11, 3.9D-06, -1.1D-01, r^2= 5.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 0.462263 1 O s 6 0.457570 1 O s 1 -0.209666 1 O s 10 0.149463 2 H s 12 0.149463 3 H s 5 -0.147947 1 O pz 9 -0.071689 1 O pz Vector 3 Occ=2.000000D+00 E=-5.440572D-01 MO Center= 5.0D-20, 4.0D-06, -1.1D-01, r^2= 7.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.514907 1 O py 10 0.267158 2 H s 12 -0.267158 3 H s 8 0.243230 1 O py 11 0.139469 2 H s 13 -0.139469 3 H s Vector 4 Occ=2.000000D+00 E=-3.700791D-01 MO Center= 2.2D-11, -8.9D-06, 2.4D-01, r^2= 6.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.544876 1 O pz 9 0.383367 1 O pz 6 0.361024 1 O s 2 0.200240 1 O s 10 -0.141485 2 H s 12 -0.141485 3 H s 11 -0.098216 2 H s 13 -0.098216 3 H s 1 -0.088797 1 O s Vector 5 Occ=2.000000D+00 E=-3.054574D-01 MO Center= -4.1D-11, -4.3D-06, 1.2D-01, r^2= 6.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.642801 1 O px 7 0.508726 1 O px Vector 6 Occ=0.000000D+00 E= 7.486885D-02 MO Center= -3.8D-13, 2.2D-05, -5.9D-01, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.098249 1 O s 11 -0.940627 2 H s 13 -0.940627 3 H s 9 -0.444622 1 O pz 5 -0.284442 1 O pz 2 0.153321 1 O s 10 -0.098618 2 H s 12 -0.098618 3 H s 1 -0.088308 1 O s Vector 7 Occ=0.000000D+00 E= 1.647925D-01 MO Center= -5.9D-19, 2.0D-05, -5.6D-01, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.292228 2 H s 13 -1.292228 3 H s 8 -0.763521 1 O py 4 -0.411706 1 O py 10 0.098422 2 H s 12 -0.098422 3 H s Vector 8 Occ=0.000000D+00 E= 8.358972D-01 MO Center= -1.2D-17, 7.9D-06, -1.9D-01, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.975566 2 H s 12 -0.975565 3 H s 11 -0.653112 2 H s 13 0.653111 3 H s 8 -0.553382 1 O py 4 -0.186705 1 O py Vector 9 Occ=0.000000D+00 E= 9.042336D-01 MO Center= 4.1D-11, 6.6D-06, -2.0D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.776397 1 O pz 10 0.720945 2 H s 12 0.720946 3 H s 11 -0.592648 2 H s 13 -0.592649 3 H s 9 -0.475754 1 O pz 6 0.267466 1 O s 2 -0.187287 1 O s 1 0.033463 1 O s Vector 10 Occ=0.000000D+00 E= 9.158085D-01 MO Center= -6.0D-11, -4.3D-06, 1.2D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 -1.037904 1 O px 3 0.960652 1 O px Vector 11 Occ=0.000000D+00 E= 9.795479D-01 MO Center= 7.0D-12, -5.0D-06, 1.4D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 1.121038 1 O pz 10 0.675778 2 H s 12 0.675778 3 H s 5 -0.583575 1 O pz 2 -0.475047 1 O s 11 -0.177584 2 H s 13 -0.177584 3 H s 6 0.088207 1 O s 1 0.078423 1 O s Vector 12 Occ=0.000000D+00 E= 1.096754D+00 MO Center= 2.8D-18, -4.1D-06, 1.1D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 1.658675 1 O py 4 -0.990767 1 O py 11 -0.932638 2 H s 13 0.932638 3 H s Vector 13 Occ=0.000000D+00 E= 1.440327D+00 MO Center= 1.6D-11, 8.0D-06, -2.2D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 2.777191 1 O s 2 -1.669191 1 O s 9 -0.861579 1 O pz 11 -0.626393 2 H s 13 -0.626393 3 H s 10 -0.472707 2 H s 12 -0.472707 3 H s 5 0.177405 1 O pz 1 0.054068 1 O s center of mass -------------- x = 0.00000000 y = -0.00000360 z = 0.09731722 moments of inertia (a.u.) ------------------ 6.342577894564 0.000000000000 0.000000000000 0.000000000000 2.184963385719 -0.000072538621 0.000000000000 -0.000072538621 4.157614508845 Multipole analysis of the density --------------------------------- L x y z total alpha beta nuclear - - - - ----- ----- ---- ------- 0 0 0 0 -0.000000 -5.000000 -5.000000 10.000000 1 1 0 0 0.000000 0.000000 0.000000 0.000000 1 0 1 0 0.000036 0.000018 0.000018 -0.000000 1 0 0 1 -0.984589 -0.492295 -0.492295 0.000000 2 2 0 0 -5.342163 -2.671082 -2.671082 0.000000 2 1 1 0 0.000000 0.000000 0.000000 0.000000 2 1 0 1 0.000000 0.000000 0.000000 0.000000 2 0 2 0 -3.159437 -3.642386 -3.642386 4.125334 2 0 1 1 0.000052 -0.000014 -0.000014 0.000080 2 0 0 2 -4.575131 -3.264048 -3.264048 1.952965 Parallel integral file used 4 records with 0 large values Task times cpu: 1.0s wall: 1.0s NWChem Input Module ------------------- NWChem Real-Time TDDFT Module ----------------------------- Summary of "ao basis" -> "ao basis" (spherical) ------------------------------------------------------------------------------ Tag Description Shells Functions and Types ---------------- ------------------------------ ------ --------------------- O 6-31G 5 9 3s2p H 6-31G 2 2 2s The DFT is already converged Total DFT energy = -76.301195370235 Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 3 No. of electrons : 10 Alpha electrons : 5 Beta electrons : 5 Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: 50 AO basis - number of functions: 13 number of shells: 9 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- PBE0 Method XC Functional Hartree-Fock (Exact) Exchange 0.250 PerdewBurkeErnzerhof Exchange Functional 0.750 Perdew 1991 LDA Correlation Functional 1.000 local PerdewBurkeErnz. Correlation Functional 1.000 non-local Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- O 0.60 49 5.0 434 H 0.35 45 6.0 434 Grid pruning is: on Number of quadrature shells: 139 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters 50 iters 50 iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 ************************* * Closed-shell RT-TDDFT * ************************* ****************************** WARNING ****************************** Schwartz screening tolerance is similar to the Magnus interpolation tolerance--this may cause problems with convergence. If so, try loosening tol_interpol. ********************************************************************* Geometry Atoms Basis func. Nuc. charge Nuc. dip. mom. ----------------------------------------------------------------------------------------- *system 3 (100% ) 13 (100% ) 10.00 0.00 -0.00 0.00 =============== Geometry Initialization =============== Active geometry: "system" No linear dependencies Number of atomic orbitals = 13 Number of molecular orbitals = 13 ======================================================= System parameters ----------------- No. atoms : 3 Wavefunction type : restricted No. alpha electrons : 5 No. beta electrons : 5 Total no. electrons : 10 System charge : 0 2e integrals ------------ tol2e for real part of Fock matrix: 1.0000E-08 tol2e for imag part of Fock matrix: 1.0000E-10 Propagation parameters ---------------------- End time (tmax) : 6.0000E-01 au = 1.4513E-02 fs Time step (dt) : 2.0000E-01 au = 4.8378E-03 fs No. time steps (nt) : 4 Progagation method : 2nd order Magnus w/ self-consistent interpolation Exponentiation method : Adaptive contractive power series Tolerances ---------- Zero / comparison / check tolerance : 1.0000E-08 Series convergence tolerance : 1.0000E-10 Interpolation convergence tolerance : 1.0000E-07 Reqd no. zero terms in series : 3 Reqd no. zero terms in interpolation : 1 Output and checking parameters ------------------------------ Quantites to print : messages, dipole, field, energy, No. print points : 4 (once every 1 time steps) No. checks : 4 (once every 1 time steps) No. restart points : 4 (once every 1 time steps) Checking level : 1 (checkpoints only) Profiling : No Dipole and quadrupole matrices ------------------------------ Center of mass = ( 0.0000E+00, -3.5988E-06, 9.7317E-02) norm[D_x] = 9.6224E-01 norm[D_y] = 1.4362E+00 norm[D_z] = 9.6224E-01 norm[Q_xx] = 2.7777E+00 norm[Q_xy] = 9.2591E-01 norm[Q_xz] = 9.2591E-01 norm[Q_yy] = 3.6129E+00 norm[Q_yz] = 1.2694E+00 norm[Q_zz] = 2.8265E+00 Applied fields -------------- "driver" Type : gaussian Polarization : z Field maximum : 1.0000E-04 au = 5.1421E-02 V/nm Excitation rules ---------------- Excite geometry "system" with "driver" Closed shell propagation ------------------------ ****************************** WARNING ****************************** Starting movecs not specified--trying SCF output: ./both.movecs ********************************************************************* File name : ./both.movecs Job title : Basis set name : ao basis SCF type : dft Atomic orbitals : 13 Molecular orbitals : 13 Vector Occupation Eigenvalue [au] -------------------------------------------- 1 2.00 -1.92060300E+01 2 2.00 -1.04426983E+00 3 2.00 -5.44057243E-01 4 2.00 -3.70079120E-01 5 2.00 -3.05457402E-01 6 0.00 7.48688501E-02 7 0.00 1.64792519E-01 8 0.00 8.35897151E-01 9 0.00 9.04233629E-01 10 0.00 9.15808490E-01 11 0.00 9.79547907E-01 12 0.00 1.09675391E+00 13 0.00 1.44032662E+00 Local filesystem for scratch_dir #quartets = 1.035D+03 #integrals = 2.447D+03 #direct = 0.0% #cached =100.0% Integral file = ./both.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 Max. records in memory = 3 Max. records in file = 642860 No. of bits per label = 8 No. of bits per value = 64 File balance: exchanges= 0 moved= 0 time= 0.0 Local filesystem for scratch_dir Grid_pts file = ./both.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 Max. records in memory = 7 Max. recs in file = 3428314 driver 0.00000 ### Propagation started ### driver 0.00000 ### Checks passed ### driver 0.00000 ### Saved density matrix snapshot ### driver 0.00000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) driver 0.00000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) driver 0.00000 9.178262873922E+000 # Enuc driver 0.00000 -1.230047529813E+002 # Ecore driver 0.00000 4.679776709671E+001 # Ecoul driver 0.00000 -9.272472359304E+000 # Exc(1) driver 0.00000 0.000000000000E+000 # Exc(2) driver 0.00000 -7.630119536996E+001 # Etot driver 0.00000 -2.842170943040E-014 # Eadded driver 0.00000 1.820081749598E-011 3.635853434938E-005 -9.845893639607E-001 # Dipole moment [system] driver 0.00000 ### Saved restart file ### driver 0.00000 6.451061906887E-012 # Magnus interpol (matrix 1 of 1) driver 0.00000 2 # Magnus total interpolations driver 0.20000 ### Checks passed ### driver 0.20000 ### Saved density matrix snapshot ### driver 0.20000 0.000000000000E+000 0.000000000000E+000 7.683504348857E-014 # Applied E-field [system] (alpha spin) driver 0.20000 0.000000000000E+000 0.000000000000E+000 7.683504348857E-014 # Applied E-field [system] (beta spin) driver 0.20000 9.178262873922E+000 # Enuc driver 0.20000 -1.230047528219E+002 # Ecore driver 0.20000 4.679776691432E+001 # Ecoul driver 0.20000 -9.272472336313E+000 # Exc(1) driver 0.20000 0.000000000000E+000 # Exc(2) driver 0.20000 -7.630119536996E+001 # Etot driver 0.20000 4.689582056017E-012 # Eadded driver 0.20000 1.912577965195E-011 3.635853847054E-005 -9.845893561210E-001 # Dipole moment [system] driver 0.20000 ### Saved restart file ### driver 0.20000 5.688338688969E-012 # Magnus interpol (matrix 1 of 1) driver 0.20000 2 # Magnus total interpolations driver 0.40000 ### Checks passed ### driver 0.40000 ### Saved density matrix snapshot ### driver 0.40000 0.000000000000E+000 0.000000000000E+000 1.561292702766E-013 # Applied E-field [system] (alpha spin) driver 0.40000 0.000000000000E+000 0.000000000000E+000 1.561292702766E-013 # Applied E-field [system] (beta spin) driver 0.40000 9.178262873922E+000 # Enuc driver 0.40000 -1.230047523795E+002 # Ecore driver 0.40000 4.679776641220E+001 # Ecoul driver 0.40000 -9.272472276544E+000 # Exc(1) driver 0.40000 0.000000000000E+000 # Exc(2) driver 0.40000 -7.630119536995E+001 # Etot driver 0.40000 9.507061804470E-012 # Eadded driver 0.40000 1.867604596667E-011 3.635853782664E-005 -9.845893350276E-001 # Dipole moment [system] driver 0.40000 ### Saved restart file ### driver 0.40000 3.687494753990E-012 # Magnus interpol (matrix 1 of 1) driver 0.40000 2 # Magnus total interpolations driver 0.60000 ### Propagation finished ### Parallel integral file used 4 records with 0 large values Post-processing of density matrix snapshots ------------------------------------------- === Subtracting reference density matrix === Postprocessing snapshot 1, t = 0.000 au ... Limits (a.u.) specified for the density plot: --------------------------------------------- From To # of spacings X -18.89727 18.89727 101 Y -18.89727 18.89727 101 Z -18.89727 18.89727 101 Total number of grid points = 1061208 1-st set of MOs : ./both.movecs 1-st One Particle Reduced Density Matrix :./both.ptot_ao_re.0000000001 2-nd One Particle Reduced Density Matrix :./both.ptot_ao_re.0000000001 Output is written to : density_subgs.0000000001.cube Type of picture : CHARGE DENSITY Format used : Gaussian9x Cube Spin : TOTAL The density is computed using density matrices The density is computed on the specified grid Grid minima (bohr) -18.897265-18.897265-18.897265 Grid maxima (bohr) 18.897265 18.897265 18.897265 The density is computed as Rho = Rho(1) - Rho(2) max element 0.0000000000000000 Tol_rho = 0.10000E-39 Sum of elements = 0.00000 Integration volume = 0.05240 Integrated Charge = 0.00000 Postprocessing snapshot 2, t = 0.200 au ... Limits (a.u.) specified for the density plot: --------------------------------------------- From To # of spacings X -18.89727 18.89727 101 Y -18.89727 18.89727 101 Z -18.89727 18.89727 101 Total number of grid points = 1061208 1-st set of MOs : ./both.movecs 1-st One Particle Reduced Density Matrix :./both.ptot_ao_re.0000000002 2-nd One Particle Reduced Density Matrix :./both.ptot_ao_re.0000000001 Output is written to : density_subgs.0000000002.cube Type of picture : CHARGE DENSITY Format used : Gaussian9x Cube Spin : TOTAL The density is computed using density matrices The density is computed on the specified grid Grid minima (bohr) -18.897265-18.897265-18.897265 Grid maxima (bohr) 18.897265 18.897265 18.897265 The density is computed as Rho = Rho(1) - Rho(2) max element 1.2026699552087104E-008 Tol_rho = 0.10000E-39 Sum of elements = 0.00000 Integration volume = 0.05240 Integrated Charge = 0.00000 Postprocessing snapshot 3, t = 0.400 au ... Limits (a.u.) specified for the density plot: --------------------------------------------- From To # of spacings X -18.89727 18.89727 101 Y -18.89727 18.89727 101 Z -18.89727 18.89727 101 Total number of grid points = 1061208 1-st set of MOs : ./both.movecs 1-st One Particle Reduced Density Matrix :./both.ptot_ao_re.0000000003 2-nd One Particle Reduced Density Matrix :./both.ptot_ao_re.0000000001 Output is written to : density_subgs.0000000003.cube Type of picture : CHARGE DENSITY Format used : Gaussian9x Cube Spin : TOTAL The density is computed using density matrices The density is computed on the specified grid Grid minima (bohr) -18.897265-18.897265-18.897265 Grid maxima (bohr) 18.897265 18.897265 18.897265 The density is computed as Rho = Rho(1) - Rho(2) max element 4.8340458604691655E-008 Tol_rho = 0.10000E-39 Sum of elements = 0.00000 Integration volume = 0.05240 Integrated Charge = 0.00000 Task times cpu: 4.7s wall: 4.7s NWChem Input Module ------------------- Summary of allocated global arrays ----------------------------------- No active global arrays MA_summarize_allocated_blocks: starting scan ... MA_summarize_allocated_blocks: scan completed: 0 heap blocks, 0 stack blocks MA usage statistics: allocation statistics: heap stack ---- ----- current number of blocks 0 0 maximum number of blocks 24 53 current total bytes 0 0 maximum total bytes 2271048 34000024 maximum total K-bytes 2272 34001 maximum total M-bytes 3 35 CITATION -------- Please cite the following reference when publishing results obtained with NWChem: E. Apra, E. J. Bylaska, W. A. de Jong, N. Govind, K. Kowalski, T. P. Straatsma, M. Valiev, H. J. J. van Dam, Y. Alexeev, J. Anchell, V. Anisimov, F. W. Aquino, R. Atta-Fynn, J. Autschbach, N. P. Bauman, J. C. Becca, D. E. Bernholdt, K. Bhaskaran-Nair, S. Bogatko, P. Borowski, J. Boschen, J. Brabec, A. Bruner, E. Cauet, Y. Chen, G. N. Chuev, C. J. Cramer, J. Daily, M. J. O. Deegan, T. H. Dunning Jr., M. Dupuis, K. G. Dyall, G. I. Fann, S. A. Fischer, A. Fonari, H. Fruchtl, L. Gagliardi, J. Garza, N. Gawande, S. Ghosh, K. Glaesemann, A. W. Gotz, J. Hammond, V. Helms, E. D. Hermes, K. Hirao, S. Hirata, M. Jacquelin, L. Jensen, B. G. Johnson, H. Jonsson, R. A. Kendall, M. Klemm, R. Kobayashi, V. Konkov, S. Krishnamoorthy, M. Krishnan, Z. Lin, R. D. Lins, R. J. Littlefield, A. J. Logsdail, K. Lopata, W. Ma, A. V. Marenich, J. Martin del Campo, D. Mejia-Rodriguez, J. E. Moore, J. M. Mullin, T. Nakajima, D. R. Nascimento, J. A. Nichols, P. J. Nichols, J. Nieplocha, A. Otero-de-la-Roza, B. Palmer, A. Panyala, T. Pirojsirikul, B. Peng, R. Peverati, J. Pittner, L. Pollack, R. M. Richard, P. Sadayappan, G. C. Schatz, W. A. Shelton, D. W. Silverstein, D. M. A. Smith, T. A. Soares, D. Song, M. Swart, H. L. Taylor, G. S. Thomas, V. Tipparaju, D. G. Truhlar, K. Tsemekhman, T. Van Voorhis, A. Vazquez-Mayagoitia, P. Verma, O. Villa, A. Vishnu, K. D. Vogiatzis, D. Wang, J. H. Weare, M. J. Williamson, T. L. Windus, K. Wolinski, A. T. Wong, Q. Wu, C. Yang, Q. Yu, M. Zacharias, Z. Zhang, Y. Zhao, and R. J. Harrison "NWChem: Past, present, and future J. Chem. Phys. 152, 184102 (2020) doi:10.1063/5.0004997 AUTHORS ------- E. Apra, E. J. Bylaska, N. Govind, K. Kowalski, D. Mejia-Rodriguez, N. P. Bauman, A. Panyala, R. J. Harrison, M. Valiev, W. A. de Jong, T. P. Straatsma, H. J. J. van Dam, D. Wang, T. L. Windus, J. Hammond, J. Autschbach, R. de P. Soares, A. Kunitsa, K. Bhaskaran-Nair, J. Brabec, K. Lopata, S. A. Fischer, S. Krishnamoorthy, M. Jacquelin, A. Woods, W. Ma, M. Klemm, O. Villa, Y. Chen, V. Anisimov, F. Aquino, S. Hirata, M. T. Hackler, E. Hermes, L. Jensen, J. E. Moore, J. C. Becca, V. Konjkov, T. Risthaus, M. Malagoli, A. Marenich, A. Otero-de-la-Roza, J. Mullin, P. Nichols, R. Peverati, J. Pittner, Y. Zhao, P.-D. Fan, A. Fonari, M. J. Williamson, J. R. Rehr, M. Dupuis, D. Silverstein, D. M. A. Smith, J. Nieplocha, V. Tipparaju, M. Krishnan, B. E. Van Kuiken, A. Vazquez-Mayagoitia, M. Swart, Q. Wu, T. Van Voorhis, A. A. Auer, M. Nooijen, L. D. Crosby, E. Brown, G. Cisneros, G. I. Fann, H. Fruchtl, J. Garza, K. Hirao, R. A. Kendall, J. A. Nichols, K. Tsemekhman, K. Wolinski, J. Anchell, D. E. Bernholdt, P. Borowski, T. Clark, D. Clerc, H. Dachsel, M. J. O. Deegan, K. Dyall, D. Elwood, E. Glendening, M. Gutowski, A. C. Hess, J. Jaffe, B. G. Johnson, J. Ju, R. Kobayashi, R. Kutteh, Z. Lin, R. Littlefield, X. Long, B. Meng, T. Nakajima, S. Niu, L. Pollack, M. Rosing, K. Glaesemann, G. Sandrone, M. Stave, H. Taylor, G. Thomas, J. H. van Lenthe, A. T. Wong, Z. Zhang. Total times cpu: 5.9s wall: 5.9s