╔════════════════════════════════════════════════════════════════════════════════╗ ║ Release v0.5.0 "Wilson's Otter" — Quantum chemistry for molecules and solids ║ ║ © Michael F. Peintinger · MPL 2.0 · https://vibe-qc.com ║ ║ linked: libint 2.13.1 · libxc 7.0.0 · spglib 2.7.0 ║ ╚════════════════════════════════════════════════════════════════════════════════╝ Job: RHF basis=6-31g* Atoms (bohr) ------------------------------------------------------ 1 Z= 8 0.00000000 0.00000000 0.00000000 2 Z= 1 0.00000000 0.00000000 1.81413708 3 Z= 1 0.00000000 1.75555557 -0.45353427 4 Z= 8 0.00000000 0.00000000 5.57469207 5 Z= 1 0.00000000 1.43430213 6.68585103 6 Z= 1 0.00000000 -1.43430213 6.68585103 charge=0 multiplicity=1 n_electrons=20 Threads: 12 (OpenMP shared-memory parallelism) Geometry optimization (ASE/BFGS) -> output-h2o-dimer-opt.traj fmax = 0.2 eV/A, max_steps = 25 Optimized geometry Atoms (bohr) ------------------------------------------------------ 1 Z= 8 0.00004731 0.02936903 0.00367060 2 Z= 1 -0.00000879 -0.00814063 1.80198581 3 Z= 1 -0.00000655 1.75714841 -0.45560250 4 Z= 8 -0.00198129 -0.00869232 5.60552545 5 Z= 1 -0.00000242 1.42998343 6.67558992 6 Z= 1 0.00000224 -1.44412003 6.67587343 charge=0 multiplicity=1 n_electrons=20 vibe-qc estimates this calculation will require ~15.7 MB of memory: ERI tensor 0.01 GB Fock + density + 1e 0.00 GB DIIS history 0.00 GB MO workspace 0.00 GB Available on this machine: 24.0 GB. Proceeding. iter energy (Ha) dE ||[F,DS]|| DIIS ------------------------------------------------------------- 1 -152.0045496118 -- 9.503e+00 1 2 -151.9219633549 +8.259e-02 1.220e+00 2 3 -152.0013447272 -7.938e-02 5.574e-01 3 4 -152.0258975624 -2.455e-02 8.207e-02 4 5 -152.0264183738 -5.208e-04 1.171e-02 5 6 -152.0264344635 -1.609e-05 2.463e-03 6 7 -152.0264354115 -9.480e-07 8.910e-04 7 8 -152.0264354898 -7.832e-08 1.675e-04 8 9 -152.0264354938 -3.943e-09 1.577e-05 8 10 -152.0264354938 -3.283e-11 3.427e-06 8 11 -152.0264354938 -2.586e-12 1.116e-06 8 12 -152.0264354938 -2.842e-13 1.410e-07 8 ------------------------------------------------------------- converged in 12 iterations; E = -152.0264354938 Ha Molecular orbitals (Ha / eV) ------------------------------------------------------ # occ eps (Ha) eps (eV) ------------------------------------------------------ 1 2.0 -20.58088376 -560.034377 2 2.0 -20.51420976 -558.220085 3 2.0 -1.37366371 -37.379294 4 2.0 -1.30885584 -35.615782 5 2.0 -0.74410061 -20.248009 6 2.0 -0.68602005 -18.667557 7 2.0 -0.60114873 -16.358090 8 2.0 -0.53135969 -14.459034 9 2.0 -0.52706686 -14.342220 10 2.0 -0.46267378 -12.589995 <-- HOMO 11 0.0 0.19154670 5.212251 <-- LUMO 12 0.0 0.26924394 7.326501 13 0.0 0.28826652 7.844132 14 0.0 0.42308390 11.512699 15 0.0 1.00130029 27.246769 HOMO-LUMO gap: 0.654220 Ha (17.8022 eV) Atomic charges ---------------------------------------------------- # elem Mulliken Löwdin ---------------------------------------------------- 1 O -0.955409 -0.674419 2 H 0.504257 0.325423 3 H 0.433667 0.316773 4 O -0.912757 -0.636331 5 H 0.462823 0.332875 6 H 0.467421 0.335679 ---------------------------------------------------- sum -0.000000 Bond orders (Mayer) ---------------------------------------- atoms bond order ---------------------------------------- O1 — H3 0.7826 O4 — H5 0.7561 O4 — H6 0.7524 O1 — H2 0.6920 Dipole moment (origin: center of mass) ---------------------------------------------------- component a.u. (e·bohr) Debye ---------------------------------------------------- x 0.00151006 0.0038 y 0.64712523 1.6448 z 1.58812868 4.0366 |μ| 1.71491284 4.3589 Molecular orbitals written to output-h2o-dimer-opt.molden Optimization trajectory written to output-h2o-dimer-opt.traj Timings (wall clock, seconds) ---------------------------------------------------- Geometry optimization 7.872 SCF total 0.068 SCF avg. per iteration 0.006 (12 iters) Job total 8.006 Used 12 OpenMP threads.