----------------------------------------------------------------------- Psi4: An Open-Source Ab Initio Electronic Structure Package Psi4 1.9.1 release Git: Rev {} zzzzzzz D. G. A. Smith, L. A. Burns, A. C. Simmonett, R. M. Parrish, M. C. Schieber, R. Galvelis, P. Kraus, H. Kruse, R. Di Remigio, A. Alenaizan, A. M. James, S. Lehtola, J. P. Misiewicz, M. Scheurer, R. A. Shaw, J. B. Schriber, Y. Xie, Z. L. Glick, D. A. Sirianni, J. S. O'Brien, J. M. Waldrop, A. Kumar, E. G. Hohenstein, B. P. Pritchard, B. R. Brooks, H. F. Schaefer III, A. Yu. Sokolov, K. Patkowski, A. E. DePrince III, U. Bozkaya, R. A. King, F. A. Evangelista, J. M. Turney, T. D. Crawford, C. D. Sherrill, J. Chem. Phys. 152(18) 184108 (2020). https://doi.org/10.1063/5.0006002 Additional Code Authors E. T. Seidl, C. L. Janssen, E. F. Valeev, M. L. Leininger, J. F. Gonthier, R. M. Richard, H. R. McAlexander, M. Saitow, X. Wang, P. Verma, M. H. Lechner, A. Jiang, S. Behnle, A. G. Heide, M. F. Herbst, and D. L. Poole Previous Authors, Complete List of Code Contributors, and Citations for Specific Modules https://github.com/psi4/psi4/blob/master/codemeta.json https://github.com/psi4/psi4/graphs/contributors http://psicode.org/psi4manual/master/introduction.html#citing-psifour ----------------------------------------------------------------------- Psi4 started on: Sunday, 03 August 2025 03:45PM Process ID: 5796 Host: orion PSIDATADIR: /usr/local/psi4conda/share/psi4 Memory: 500.0 MiB Threads: 4 ==> Input File <== -------------------------------------------------------------------------- memory 8 GB molecule Kr { 0 1 Kr 0. 0. 0. } set { basis cc-pvdz-dk basis_relativistic cc-pvtz-dk reference uhf maxiter 100 ints_tolerance 1.e-14 scf_type pk molden_with_virtual false relativistic dkh dkh_order 3 } E, wfn = energy('scf', return_wfn=True) molden(wfn, 'Kr_0.molden') -------------------------------------------------------------------------- Memory set to 7.451 GiB by Python driver. Scratch directory: /scratch1/ Relativistic analytic gradients are not implemented yet, re-routing to finite differences. => Libint2 <= Primary basis highest AM E, G, H: 6, 6, 3 Auxiliary basis highest AM E, G, H: 7, 7, 4 Onebody basis highest AM E, G, H: -, -, - Solid Harmonics ordering: Gaussian *** tstart() called on orion *** at Sun Aug 3 15:45:06 2025 => Loading Basis Set <= Name: CC-PVDZ-DK Role: ORBITAL Keyword: BASIS atoms 1 entry KR line 3190 file /usr/local/psi4conda/share/psi4/basis/cc-pvdz-dk.gbs --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel G. A. Smith UHF Reference 4 Threads, 7629 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: d2h Geometry (in Angstrom), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- KR 0.000000000000 0.000000000000 0.000000000000 83.911497728200 Running in d2h symmetry. Rotational constants: A = ************ B = ************ C = ************ [cm^-1] Rotational constants: A = ************ B = ************ C = ************ [MHz] Nuclear repulsion = 0.000000000000000 Charge = 0 Multiplicity = 1 Electrons = 36 Nalpha = 18 Nbeta = 18 ==> Algorithm <== SCF Algorithm Type is PK. DIIS enabled. MOM disabled. Fractional occupation disabled. Guess Type is CORE. Energy threshold = 1.00e-06 Density threshold = 1.00e-06 Integral threshold = 1.00e-14 ==> Primary Basis <== Basis Set: CC-PVDZ-DK Blend: CC-PVDZ-DK Number of shells: 11 Number of basis functions: 27 Number of Cartesian functions: 29 Spherical Harmonics?: true Max angular momentum: 2 => Loading Basis Set <= Name: CC-PVTZ-DK Role: DECON Keyword: BASIS_RELATIVISTIC atoms 1 entry KR line 4028 file /usr/local/psi4conda/share/psi4/basis/cc-pvtz-dk.gbs ==> Integral Setup <== Using in-core PK algorithm. Calculation information: Number of atoms: 1 Number of AO shells: 11 Number of primitives: 90 Number of atomic orbitals: 29 Number of basis functions: 27 Integral cutoff 1.00e-14 Number of threads: 4 Performing in-core PK Using 143262 doubles for integral storage. We computed 4003 shell quartets total. Whereas there are 2211 unique shell quartets. 81.05 percent of shell quartets recomputed by reordering. ==> DiskJK: Disk-Based J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: No Memory [MiB]: 5722 Schwarz Cutoff: 1E-14 OpenMP threads: 4 Computing 3-order Douglas-Kroll-Hess integrals. Adding Douglas-Kroll-Hess corrections to the potential integrals. Minimum eigenvalue in the overlap matrix is 9.9736355168E-02. Reciprocal condition number of the overlap matrix is 6.0214811502E-02. Using symmetric orthogonalization. ==> Pre-Iterations <== SCF Guess: Core (One-Electron) Hamiltonian. ------------------------------------------------------- Irrep Nso Nmo Nalpha Nbeta Ndocc Nsocc ------------------------------------------------------- Ag 9 9 6 6 6 0 B1g 2 2 1 1 1 0 B2g 2 2 1 1 1 0 B3g 2 2 1 1 1 0 Au 0 0 0 0 0 0 B1u 4 4 3 3 3 0 B2u 4 4 3 3 3 0 B3u 4 4 3 3 3 0 ------------------------------------------------------- Total 27 27 18 18 18 0 ------------------------------------------------------- ==> Iterations <== Total Energy Delta E RMS |[F,P]| @UHF iter 1: -2793.11277575518261 -2.79311e+03 2.14462e-01 ADIIS @UHF iter 2: -2797.69195653273755 -4.57918e+00 6.82143e-02 ADIIS/DIIS @UHF iter 3: -2797.83480826836467 -1.42852e-01 1.07796e-02 ADIIS/DIIS @UHF iter 4: -2797.84076907161671 -5.96080e-03 9.24270e-04 ADIIS/DIIS @UHF iter 5: -2797.84082641155828 -5.73399e-05 1.20559e-04 ADIIS/DIIS @UHF iter 6: -2797.84082748502942 -1.07347e-06 6.52801e-07 DIIS @UHF iter 7: -2797.84082748507217 -4.27463e-11 5.70201e-08 DIIS Energy and wave function converged. ==> Post-Iterations <== @Spin Contamination Metric: 1.776356839E-14 @S^2 Expected: 0.000000000E+00 @S^2 Observed: 1.776356839E-14 @S Expected: 0.000000000E+00 @S Observed: 0.000000000E+00 Orbital Energies [Eh] --------------------- Alpha Occupied: 1Ag -533.264928 2Ag -72.470728 1B3u -63.532853 1B1u -63.532853 1B2u -63.532853 3Ag -11.281112 2B3u -8.401440 2B1u -8.401440 2B2u -8.401440 1B2g -3.718933 1B1g -3.718933 1B3g -3.718933 4Ag -3.718933 5Ag -3.718933 6Ag -1.186465 3B1u -0.512893 3B3u -0.512893 3B2u -0.512893 Alpha Virtual: 7Ag 0.643771 4B2u 0.767922 4B3u 0.767922 4B1u 0.767922 2B3g 0.876361 2B2g 0.876361 2B1g 0.876361 8Ag 0.876361 9Ag 0.876361 Beta Occupied: 1Ag -533.264928 2Ag -72.470728 1B3u -63.532853 1B1u -63.532853 1B2u -63.532853 3Ag -11.281112 2B3u -8.401440 2B1u -8.401440 2B2u -8.401440 1B2g -3.718933 1B1g -3.718933 1B3g -3.718933 4Ag -3.718933 5Ag -3.718933 6Ag -1.186465 3B1u -0.512893 3B3u -0.512893 3B2u -0.512893 Beta Virtual: 7Ag 0.643771 4B2u 0.767922 4B3u 0.767922 4B1u 0.767922 2B3g 0.876361 2B2g 0.876361 2B1g 0.876361 8Ag 0.876361 9Ag 0.876361 Final Occupation by Irrep: Ag B1g B2g B3g Au B1u B2u B3u DOCC [ 6, 1, 1, 1, 0, 3, 3, 3 ] SOCC [ 0, 0, 0, 0, 0, 0, 0, 0 ] NA [ 6, 1, 1, 1, 0, 3, 3, 3 ] NB [ 6, 1, 1, 1, 0, 3, 3, 3 ] @UHF Final Energy: -2797.84082748507217 => Energetics <= Nuclear Repulsion Energy = 0.0000000000000000 One-Electron Energy = -3887.4027395847833759 Two-Electron Energy = 1089.5619120997112077 Total Energy = -2797.8408274850721682 UHF NO Occupations: HONO-2 : 6 Ag 2.0000000 HONO-1 : 3B3u 2.0000000 HONO-0 : 3B2u 2.0000000 LUNO+0 : 4B2u 0.0000000 LUNO+1 : 4B1u 0.0000000 LUNO+2 : 7 Ag 0.0000000 LUNO+3 : 8 Ag 0.0000000 Computation Completed Properties will be evaluated at 0.000000, 0.000000, 0.000000 [a0] Properties computed using the SCF density matrix Multipole Moments: ------------------------------------------------------------------------------------ Multipole Electronic (a.u.) Nuclear (a.u.) Total (a.u.) ------------------------------------------------------------------------------------ L = 1. Multiply by 2.5417464519 to convert [e a0] to [Debye] Dipole X : 0.0000000 0.0000000 0.0000000 Dipole Y : 0.0000000 0.0000000 0.0000000 Dipole Z : 0.0000000 0.0000000 0.0000000 Magnitude : 0.0000000 ------------------------------------------------------------------------------------ *** tstop() called on orion at Sun Aug 3 15:45:07 2025 Module time: user time = 2.63 seconds = 0.04 minutes system time = 0.07 seconds = 0.00 minutes total time = 1 seconds = 0.02 minutes Total time: user time = 2.63 seconds = 0.04 minutes system time = 0.07 seconds = 0.00 minutes total time = 1 seconds = 0.02 minutes Constructing a MoldenWriter and then calling write instead of using `wfn.write_molden(name)` is both buggy and deprecated, and as soon as 1.5 it will stop working. Psi4 stopped on: Sunday, 03 August 2025 03:45PM Psi4 wall time for execution: 0:00:01.02 *** Psi4 exiting successfully. Buy a developer a beer!