----------------------------------------------------------------------- Psi4: An Open-Source Ab Initio Electronic Structure Package Psi4 undefined Git: Rev {master} 946cdd7 dirty 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, and A. Jiang 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: Monday, 28 March 2022 02:36PM Process ID: 15595 Host: dhcp189-134.emerson.emory.edu PSIDATADIR: /Users/jonathonmisiewicz/psi4/objdir/stage/share/psi4 Memory: 500.0 MiB Threads: 1 ==> Input File <== -------------------------------------------------------------------------- import forte refscf = -75.0525898286472284 refaci = -75.39336807459 refacipt2 = -75.443308209354 refaci_root0 = -75.393368074586 refaci_root1 = -75.284127920602 refaci_root2 = -75.275875975134 molecule C2{ C C 1 2.6 units angstrom } set { basis dz scf_type pk freeze_core true reference rhf e_convergence 10 d_convergence 10 docc [2,0,0,0,0,2,1,1] guess gwh } set forte { active_space_solver aci multiplicity 1 frozen_docc [1,0,0,0,0,1,0,0] sci_excited_algorithm average sigma 0.05 nroot 3 charge 0 sci_enforce_spin_complete true aci_n_average 3 aci_average_offset 0 diag_algorithm sparse active_ref_type hf } Escf, wfn = energy('scf', return_wfn=True) compare_values(refscf, variable("CURRENT ENERGY"),9, "SCF energy") #TEST energy('forte', ref_wfn=wfn) compare_values(refaci, variable("ACI ENERGY"),9, "ACI energy") #TEST compare_values(refacipt2, variable("ACI+PT2 ENERGY"),7, "ACI+PT2 energy") #TEST compare_values(refaci_root0, variable("ENERGY ROOT 0 1AG"),10, "ACI energy root 0") #TEST compare_values(refaci_root1, variable("ENERGY ROOT 1 1AG"),10, "ACI energy root 1") #TEST compare_values(refaci_root2, variable("ENERGY ROOT 2 1AG"),10, "ACI energy root 2") #TEST -------------------------------------------------------------------------- Scratch directory: /tmp/ *** tstart() called on dhcp189-134.emerson.emory.edu *** at Mon Mar 28 14:36:36 2022 => Loading Basis Set <= Name: DZ Role: ORBITAL Keyword: BASIS atoms 1-2 entry C line 63 file /Users/jonathonmisiewicz/psi4/objdir/stage/share/psi4/basis/dz.gbs --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel G. A. Smith RHF Reference 1 Threads, 500 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: d2h Full point group: D_inf_h Geometry (in Angstrom), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- C 0.000000000000 0.000000000000 -1.300000000000 12.000000000000 C 0.000000000000 0.000000000000 1.300000000000 12.000000000000 Running in d2h symmetry. Rotational constants: A = ************ B = 0.41562 C = 0.41562 [cm^-1] Rotational constants: A = ************ B = 12460.03473 C = 12460.03473 [MHz] Nuclear repulsion = 7.327069070815384 Charge = 0 Multiplicity = 1 Electrons = 12 Nalpha = 6 Nbeta = 6 ==> Algorithm <== SCF Algorithm Type is PK. DIIS enabled. MOM disabled. Fractional occupation disabled. Guess Type is GWH. Energy threshold = 1.00e-10 Density threshold = 1.00e-10 Integral threshold = 1.00e-12 ==> Primary Basis <== Basis Set: DZ Blend: DZ Number of shells: 12 Number of basis functions: 20 Number of Cartesian functions: 20 Spherical Harmonics?: false Max angular momentum: 1 ==> Integral Setup <== Using in-core PK algorithm. Calculation information: Number of atoms: 2 Number of AO shells: 12 Number of primitives: 28 Number of atomic orbitals: 20 Number of basis functions: 20 Integral cutoff 1.00e-12 Number of threads: 1 Performing in-core PK Using 44310 doubles for integral storage. We computed 2802 shell quartets total. Whereas there are 3081 unique shell quartets. ==> DiskJK: Disk-Based J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: No Memory [MiB]: 375 Schwarz Cutoff: 1E-12 OpenMP threads: 1 Minimum eigenvalue in the overlap matrix is 9.9926173679E-02. Reciprocal condition number of the overlap matrix is 3.9040854220E-02. Using symmetric orthogonalization. ==> Pre-Iterations <== SCF Guess: Generalized Wolfsberg-Helmholtz applied to core Hamiltonian. ------------------------------------------------------- Irrep Nso Nmo Nalpha Nbeta Ndocc Nsocc ------------------------------------------------------- Ag 6 6 2 2 2 0 B1g 0 0 0 0 0 0 B2g 2 2 0 0 0 0 B3g 2 2 0 0 0 0 Au 0 0 0 0 0 0 B1u 6 6 2 2 2 0 B2u 2 2 1 1 1 0 B3u 2 2 1 1 1 0 ------------------------------------------------------- Total 20 20 6 6 6 0 ------------------------------------------------------- ==> Iterations <== Total Energy Delta E RMS |[F,P]| @RHF iter 1: -74.80224379612919 -7.48022e+01 2.02732e-01 ADIIS @RHF iter 2: -75.04695491619873 -2.44711e-01 9.65271e-03 DIIS/ADIIS @RHF iter 3: -75.05227965820359 -5.32474e-03 1.57086e-03 DIIS/ADIIS @RHF iter 4: -75.05257438697018 -2.94729e-04 3.70762e-04 DIIS/ADIIS @RHF iter 5: -75.05258967750278 -1.52905e-05 3.53059e-05 DIIS @RHF iter 6: -75.05258982678173 -1.49279e-07 4.71203e-06 DIIS @RHF iter 7: -75.05258982862104 -1.83931e-09 5.29584e-07 DIIS @RHF iter 8: -75.05258982864716 -2.61196e-11 2.54878e-08 DIIS @RHF iter 9: -75.05258982864727 -1.13687e-13 1.85062e-09 DIIS @RHF iter 10: -75.05258982864720 7.10543e-14 1.69103e-10 DIIS @RHF iter 11: -75.05258982864727 -7.10543e-14 8.50807e-12 DIIS Energy and wave function converged. ==> Post-Iterations <== Orbital Energies [Eh] --------------------- Doubly Occupied: 1Ag -11.470404 1B1u -11.470326 2Ag -0.810058 2B1u -0.745371 1B2u -0.300980 1B3u -0.300980 Virtual: 1B3g -0.073394 1B2g -0.073394 3Ag -0.047958 3B1u 0.077537 2B3u 0.444580 2B2u 0.444580 4B1u 0.446484 2B2g 0.507663 2B3g 0.507663 4Ag 0.549709 5Ag 0.613210 5B1u 0.857554 6Ag 23.510751 6B1u 23.582909 Final Occupation by Irrep: Ag B1g B2g B3g Au B1u B2u B3u DOCC [ 2, 0, 0, 0, 0, 2, 1, 1 ] @RHF Final Energy: -75.05258982864727 => Energetics <= Nuclear Repulsion Energy = 7.3270690708153845 One-Electron Energy = -114.5630794460321198 Two-Electron Energy = 32.1834205465694652 Total Energy = -75.0525898286472710 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 dhcp189-134.emerson.emory.edu at Mon Mar 28 14:36:37 2022 Module time: user time = 0.31 seconds = 0.01 minutes system time = 0.13 seconds = 0.00 minutes total time = 1 seconds = 0.02 minutes Total time: user time = 0.31 seconds = 0.01 minutes system time = 0.13 seconds = 0.00 minutes total time = 1 seconds = 0.02 minutes SCF energy............................................................................PASSED Scratch directory: /tmp/ Forte ---------------------------------------------------------------------------- A suite of quantum chemistry methods for strongly correlated electrons git branch: diisfix - git commit: 5345bbe9 Developed by: Francesco A. Evangelista, Chenyang Li, Kevin P. Hannon, Jeffrey B. Schriber, Tianyuan Zhang, Chenxi Cai, Nan He, Nicholas Stair, Shuhe Wang, Renke Huang ---------------------------------------------------------------------------- Size of Determinant class: 128 bits Preparing forte objects from a Psi4 Wavefunction object Read options for space FROZEN_DOCC Read options for space FROZEN_DOCC ==> MO Space Information <== ------------------------------------------------------------------------- Ag B1g B2g B3g Au B1u B2u B3u Sum ------------------------------------------------------------------------- FROZEN_DOCC 1 0 0 0 0 1 0 0 2 RESTRICTED_DOCC 0 0 0 0 0 0 0 0 0 GAS1 5 0 2 2 0 5 2 2 18 GAS2 0 0 0 0 0 0 0 0 0 GAS3 0 0 0 0 0 0 0 0 0 GAS4 0 0 0 0 0 0 0 0 0 GAS5 0 0 0 0 0 0 0 0 0 GAS6 0 0 0 0 0 0 0 0 0 RESTRICTED_UOCC 0 0 0 0 0 0 0 0 0 FROZEN_UOCC 0 0 0 0 0 0 0 0 0 Total 6 0 2 2 0 6 2 2 20 ------------------------------------------------------------------------- => Loading Basis Set <= Name: DZ Role: ORBITAL Keyword: BASIS atoms 1-2 entry C line 63 file /Users/jonathonmisiewicz/psi4/objdir/stage/share/psi4/basis/dz.gbs Checking orbital orthonormality against current geometry ... Done (OK) => Loading Basis Set <= Name: STO-3G Role: ORBITAL Keyword: MINAO_BASIS atoms 1-2 entry C line 61 file /Users/jonathonmisiewicz/psi4/objdir/stage/share/psi4/basis/sto-3g.gbs Forte will use psi4 integrals ==> Primary Basis Set Summary <== Basis Set: DZ Blend: DZ Number of shells: 12 Number of basis functions: 20 Number of Cartesian functions: 20 Spherical Harmonics?: false Max angular momentum: 1 JK created using conventional PK integrals Using in-core PK algorithm. Calculation information: Number of atoms: 2 Number of AO shells: 12 Number of primitives: 28 Number of atomic orbitals: 20 Number of basis functions: 20 Integral cutoff 1.00e-12 Number of threads: 1 Performing in-core PK Using 44310 doubles for integral storage. We computed 2802 shell quartets total. Whereas there are 3081 unique shell quartets. ==> DiskJK: Disk-Based J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: No Memory [MiB]: 400 Schwarz Cutoff: 1E-12 OpenMP threads: 1 ==> Integral Transformation <== Number of molecular orbitals: 20 Number of correlated molecular orbitals: 18 Number of frozen occupied orbitals: 2 Number of frozen unoccupied orbitals: 0 Two-electron integral type: Conventional Computing Conventional Integrals Presorting SO-basis two-electron integrals. Sorting File: SO Ints (nn|nn) nbuckets = 1 Constructing frozen core operators Starting first half-transformation. Sorting half-transformed integrals. First half integral transformation complete. Starting second half-transformation. Two-electron integral transformation complete. Integral transformation done. 0.01858113 s Reading the two-electron integrals from disk Size of two-electron integrals: 0.003576 GB Timing for conventional integral transformation: 0.047 s. Frozen-core energy -68.788158074677767 a.u. Timing for frozen one-body operator: 0.000 s. Resorting integrals after freezing core. Timing for freezing core and virtual orbitals: 0.001 s. Timing for computing conventional integrals: 0.049 s. ==> Summary of Active Space Solver Input <== Irrep. Multi.(2ms) N -------------------------- Ag 1 ( 0) 3 -------------------------- N: number of roots ms: spin z component Total number of roots: 3 -------------------------- -------------------------------------------------------------------------------- Selected Configuration Interaction Excited States written by Jeffrey B. Schriber, Tianyuan Zhang, and Francesco A. Evangelista -------------------------------------------------------------------------------- ==> Calculation Information <== ----------------------------------------------------------------- Multiplicity 1 Symmetry 0 Number of roots 3 Ms 0 Excited Algorithm AVERAGE ----------------------------------------------------------------- Using 1 thread(s) Computing wavefunction for root 0 --------------------------------------------------------------- Adaptive Configuration Interaction written by Jeffrey B. Schriber and Francesco A. Evangelista --------------------------------------------------------------- ==> Reference Information <== There are 2 frozen orbitals. There are 18 active orbitals. ==> Calculation Information <== ----------------------------------------------------------------- Multiplicity 1 Symmetry 0 Number of roots 3 Root used for properties 0 Roots used for averaging 3 Root averaging offset 0 Sigma (Eh) 5.00e-02 Gamma (Eh^(-1)) 1.00e+00 Convergence threshold 1.00e-09 Ms 0 Diagonalization algorithm SPARSE Excited Algorithm AVERAGE Project out spin contaminants True Enforce spin completeness of basis True Enforce complete aimed selection True Multiroot averaging Average ----------------------------------------------------------------- Number of active orbitals: 18 Number of active alpha electrons: 4 Number of active beta electrons: 4 |200000000200002020> ---------------------------------- Cycle 0 ----------------------------------- ==> Diagonalizing the Hamiltonian in the P space <== Initial P space dimension: 1 Spin-complete dimension of the P space: 1 determinants ==> Computing 1 Coupling Lists <== α 6.535e-06 seconds β 7.791e-06 seconds ==> Computing 2 Coupling Lists <== αα 1.025e-05 seconds ββ 6.835e-06 seconds αβ 1.531e-05 seconds Davidson-Liu solver algorithm using SigmaVectorSparseList sigma algorithm Performing diagonalization of the H matrix Found 1 roots with 2S+1 = 1 * Time spent diagonalizing H: 0.000233 s P-space CI Energy Root 0 = -75.052589828647 Eh = 0.0000 eV, S^2 = 0.000000 ==> Finding the Q space <== Using AVERAGE screening algorithm Using 1 thread(s). Size of F space: 606 Time spent building sorting list: 0.000167 Dimension of the PQ space: 607 Dimension of the PQ space (spin-complete) : 607 Time spent building the model space: 0.001094 ==> Diagonalizing the Hamiltonian in the P + Q space <== Number of reference roots: 3 ==> Computing 1 Coupling Lists <== α 1.353e-03 seconds β 1.167e-03 seconds ==> Computing 2 Coupling Lists <== αα 1.518e-03 seconds ββ 1.502e-03 seconds αβ 4.687e-03 seconds Davidson-Liu solver algorithm using SigmaVectorSparseList sigma algorithm Initial guess determinants: 150 Spin-adaptation of the initial guess based on minimum spin-complete subset Initial guess determinants do not form a spin-complete set. 19 determinant(s) missing Guess determinants after screening: 133 Initial guess solutions ======================== Number 2S+1 Selected ------------------------ 61 1 * 57 3 15 5 ======================== Setting initial guess and roots to project Adding guess 0 2S+1 = 1 E = -82.641775 Adding guess 1 2S+1 = 1 E = -82.566336 Adding guess 2 2S+1 = 1 E = -82.555807 Adding guess 3 2S+1 = 1 E = -82.552943 Adding guess 4 2S+1 = 1 E = -82.534835 Adding guess 5 2S+1 = 1 E = -82.515822 Projecting out guess 2S+1 = 3 E = -82.620516 Projecting out guess 2S+1 = 5 E = -82.674466 Projecting out 2 solutions ==> Diagonalizing Hamiltonian <== Energy convergence: 1.00e-10 Residual convergence: 1.00e-06 ----------------------------------------------------- Iter. Avg. Energy Delta_E Res. Norm ----------------------------------------------------- 1 -82.587972622613 -8.259e+01 +1.355e-01 2 -82.600558876489 -1.259e-02 +3.132e-02 3 -82.601463950298 -9.051e-04 +1.705e-02 4 -82.601966631287 -5.027e-04 +6.338e-03 5 -82.602015696832 -4.907e-05 +2.432e-03 6 -82.602027541456 -1.184e-05 +1.695e-03 7 -82.602031528021 -3.987e-06 +6.441e-04 8 -82.602032020169 -4.921e-07 +2.224e-04 9 -82.602032092312 -7.214e-08 +1.228e-04 10 -82.602032122633 -3.032e-08 +4.804e-05 11 -82.602032126799 -4.166e-09 +1.827e-05 12 -82.602032127550 -7.518e-10 +1.164e-05 13 -82.602032127854 -3.033e-10 +4.449e-06 14 -82.602032127889 -3.544e-11 +1.651e-06 15 -82.602032127895 -5.969e-12 +1.213e-06 16 -82.602032127898 -3.268e-12 +5.196e-07 17 -82.602032127899 -5.684e-13 +2.328e-07 ----------------------------------------------------- The Davidson-Liu algorithm converged in 18 iterations. Davidson-Liu procedure took 0.078643 s Total time spent diagonalizing H: 0.089801 s PQ-space CI Energy Root 0 = -75.332042309741 Eh = 0.0000 eV, S^2 = 0.000000 PQ-space CI Energy + EPT2 Root 0 = -75.332042309741 Eh = 0.0000 eV PQ-space CI Energy Root 1 = -75.253031346865 Eh = 2.1500 eV, S^2 = 0.000000 PQ-space CI Energy + EPT2 Root 1 = -75.253031346865 Eh = 2.1500 eV PQ-space CI Energy Root 2 = -75.239815514645 Eh = 2.5096 eV, S^2 = 0.000000 PQ-space CI Energy + EPT2 Root 2 = -75.239815514645 Eh = 2.5096 eV ==> Pruning the Q space <== Added 1 missing determinants in aimed selection (prune_q_space). Cycle 0 took: 0.091851 s ---------------------------------- Cycle 1 ----------------------------------- ==> Diagonalizing the Hamiltonian in the P space <== Initial P space dimension: 11 Spin-complete dimension of the P space: 11 determinants ==> Computing 1 Coupling Lists <== α 2.870e-05 seconds β 2.717e-05 seconds ==> Computing 2 Coupling Lists <== αα 3.804e-05 seconds ββ 3.687e-05 seconds αβ 9.788e-05 seconds Davidson-Liu solver algorithm using SigmaVectorSparseList sigma algorithm Performing diagonalization of the H matrix Found 7 roots with 2S+1 = 1 * Found 3 roots with 2S+1 = 3 Found 1 roots with 2S+1 = 5 Time spent diagonalizing H: 0.000571 s P-space CI Energy Root 0 = -75.295130819865 Eh = 0.0000 eV, S^2 = 0.000000 P-space CI Energy Root 1 = -75.226480870603 Eh = 1.8681 eV, S^2 = 0.000000 P-space CI Energy Root 2 = -75.204881678416 Eh = 2.4558 eV, S^2 = 0.000000 ==> Finding the Q space <== Using AVERAGE screening algorithm Using 1 thread(s). Size of F space: 5205 Time spent building sorting list: 0.001035 Added 3 missing determinants in aimed selection (find_q_space). Dimension of the PQ space: 218 Dimension of the PQ space (spin-complete) : 378 Time spent building the model space: 0.007886 ==> Diagonalizing the Hamiltonian in the P + Q space <== Number of reference roots: 3 ==> Computing 1 Coupling Lists <== α 7.609e-04 seconds β 7.445e-04 seconds ==> Computing 2 Coupling Lists <== αα 1.096e-03 seconds ββ 1.068e-03 seconds αβ 2.720e-03 seconds Davidson-Liu solver algorithm using SigmaVectorSparseList sigma algorithm Initial guess determinants: 150 Spin-adaptation of the initial guess based on minimum spin-complete subset Initial guess determinants do not form a spin-complete set. 55 determinant(s) missing Guess determinants after screening: 105 Initial guess solutions ======================== Number 2S+1 Selected ------------------------ 49 1 * 45 3 11 5 ======================== Setting initial guess and roots to project Adding guess 0 2S+1 = 1 E = -82.694839 Adding guess 1 2S+1 = 1 E = -82.581335 Adding guess 2 2S+1 = 1 E = -82.573418 Adding guess 3 2S+1 = 1 E = -82.544853 Adding guess 4 2S+1 = 1 E = -82.537246 Adding guess 5 2S+1 = 1 E = -82.528983 Projecting out guess 2S+1 = 3 E = -82.630232 Projecting out guess 2S+1 = 3 E = -82.557962 Projecting out guess 2S+1 = 3 E = -82.556770 Projecting out guess 2S+1 = 5 E = -82.687816 Projecting out guess 2S+1 = 5 E = -82.611454 Projecting out guess 2S+1 = 5 E = -82.610121 Projecting out 6 solutions ==> Diagonalizing Hamiltonian <== Energy convergence: 1.00e-10 Residual convergence: 1.00e-06 ----------------------------------------------------- Iter. Avg. Energy Delta_E Res. Norm ----------------------------------------------------- 1 -82.616530601926 -8.262e+01 +1.767e-01 2 -82.644184638669 -2.765e-02 +4.521e-02 3 -82.645347770558 -1.163e-03 +2.444e-02 4 -82.645876054668 -5.283e-04 +9.502e-03 5 -82.645912547248 -3.649e-05 +6.189e-03 6 -82.645947083280 -3.454e-05 +3.805e-03 7 -82.645966456040 -1.937e-05 +1.696e-03 8 -82.645968691273 -2.235e-06 +1.043e-03 9 -82.645970146998 -1.456e-06 +7.076e-04 10 -82.645971133959 -9.870e-07 +3.534e-04 11 -82.645971216857 -8.290e-08 +2.240e-04 12 -82.645971274638 -5.778e-08 +1.185e-04 13 -82.645971296471 -2.183e-08 +7.243e-05 14 -82.645971300411 -3.940e-09 +4.621e-05 15 -82.645971303330 -2.918e-09 +3.111e-05 16 -82.645971305340 -2.010e-09 +2.095e-05 17 -82.645971305714 -3.740e-10 +1.107e-05 18 -82.645971305857 -1.426e-10 +7.594e-06 19 -82.645971305893 -3.597e-11 +6.326e-06 20 -82.645971305910 -1.720e-11 +5.361e-06 21 -82.645971305974 -6.388e-11 +4.114e-06 22 -82.645971305988 -1.384e-11 +3.743e-06 23 -82.645971305989 -1.094e-12 +3.389e-06 24 -82.645971306009 -1.982e-11 +2.201e-06 25 -82.645971306016 -7.390e-12 +1.778e-06 26 -82.645971306017 -9.663e-13 +1.561e-06 27 -82.645971306024 -7.446e-12 +1.241e-06 28 -82.645971306026 -2.146e-12 +1.120e-06 29 -82.645971306029 -2.260e-12 +8.419e-07 30 -82.645971306029 -7.390e-13 +6.960e-07 31 -82.645971306030 -1.137e-13 +6.465e-07 32 -82.645971306030 -8.384e-13 +3.179e-07 ----------------------------------------------------- The Davidson-Liu algorithm converged in 33 iterations. Davidson-Liu procedure took 0.090225 s Total time spent diagonalizing H: 0.097394 s PQ-space CI Energy Root 0 = -75.395199058377 Eh = 0.0000 eV, S^2 = 0.000000 PQ-space CI Energy + EPT2 Root 0 = -75.445193977195 Eh = 0.0000 eV PQ-space CI Energy Root 1 = -75.285425913337 Eh = 2.9871 eV, S^2 = 0.000000 PQ-space CI Energy + EPT2 Root 1 = -75.335420832154 Eh = 2.9871 eV PQ-space CI Energy Root 2 = -75.276081733931 Eh = 3.2413 eV, S^2 = 0.000000 PQ-space CI Energy + EPT2 Root 2 = -75.326076652749 Eh = 3.2413 eV ==> Pruning the Q space <== Cycle 1 took: 0.106434 s ---------------------------------- Cycle 2 ----------------------------------- ==> Diagonalizing the Hamiltonian in the P space <== Initial P space dimension: 12 Spin-complete dimension of the P space: 12 determinants ==> Computing 1 Coupling Lists <== α 3.157e-05 seconds β 2.998e-05 seconds ==> Computing 2 Coupling Lists <== αα 4.363e-05 seconds ββ 4.036e-05 seconds αβ 1.011e-04 seconds Davidson-Liu solver algorithm using SigmaVectorSparseList sigma algorithm Performing diagonalization of the H matrix Found 8 roots with 2S+1 = 1 * Found 3 roots with 2S+1 = 3 Found 1 roots with 2S+1 = 5 Time spent diagonalizing H: 0.000610 s P-space CI Energy Root 0 = -75.335753035161 Eh = 0.0000 eV, S^2 = 0.000000 P-space CI Energy Root 1 = -75.232343512943 Eh = 2.8139 eV, S^2 = 0.000000 P-space CI Energy Root 2 = -75.226480870603 Eh = 2.9734 eV, S^2 = 0.000000 ==> Finding the Q space <== Using AVERAGE screening algorithm Using 1 thread(s). Size of F space: 5612 Time spent building sorting list: 0.001091 Dimension of the PQ space: 183 Dimension of the PQ space (spin-complete) : 301 Time spent building the model space: 0.007243 ==> Diagonalizing the Hamiltonian in the P + Q space <== Number of reference roots: 3 ==> Computing 1 Coupling Lists <== α 6.234e-04 seconds β 6.208e-04 seconds ==> Computing 2 Coupling Lists <== αα 8.745e-04 seconds ββ 9.288e-04 seconds αβ 2.332e-03 seconds Davidson-Liu solver algorithm using SigmaVectorSparseList sigma algorithm Initial guess determinants: 150 Spin-adaptation of the initial guess based on minimum spin-complete subset Initial guess determinants do not form a spin-complete set. 57 determinant(s) missing Guess determinants after screening: 77 Initial guess solutions ======================== Number 2S+1 Selected ------------------------ 37 1 * 33 3 7 5 ======================== Setting initial guess and roots to project Adding guess 0 2S+1 = 1 E = -82.693386 Adding guess 1 2S+1 = 1 E = -82.580502 Adding guess 2 2S+1 = 1 E = -82.573360 Adding guess 3 2S+1 = 1 E = -82.531976 Adding guess 4 2S+1 = 1 E = -82.529899 Adding guess 5 2S+1 = 1 E = -82.519963 Projecting out guess 2S+1 = 3 E = -82.629928 Projecting out guess 2S+1 = 3 E = -82.557873 Projecting out guess 2S+1 = 3 E = -82.556684 Projecting out guess 2S+1 = 5 E = -82.687405 Projecting out guess 2S+1 = 5 E = -82.611356 Projecting out guess 2S+1 = 5 E = -82.610019 Projecting out 6 solutions ==> Diagonalizing Hamiltonian <== Energy convergence: 1.00e-10 Residual convergence: 1.00e-06 ----------------------------------------------------- Iter. Avg. Energy Delta_E Res. Norm ----------------------------------------------------- 1 -82.615749090299 -8.262e+01 +1.685e-01 2 -82.643212167389 -2.746e-02 +4.429e-02 3 -82.644286338692 -1.074e-03 +2.262e-02 4 -82.644764514516 -4.782e-04 +8.657e-03 5 -82.644818669962 -5.416e-05 +4.706e-03 6 -82.644851882594 -3.321e-05 +2.750e-03 7 -82.644858979638 -7.097e-06 +8.624e-04 8 -82.644859416237 -4.366e-07 +4.595e-04 9 -82.644859671513 -2.553e-07 +1.869e-04 10 -82.644859712369 -4.086e-08 +9.547e-05 11 -82.644859720182 -7.814e-09 +5.380e-05 12 -82.644859725229 -5.046e-09 +3.529e-05 13 -82.644859727008 -1.779e-09 +1.926e-05 14 -82.644859727347 -3.393e-10 +1.020e-05 15 -82.644859727474 -1.267e-10 +7.415e-06 16 -82.644859727551 -7.699e-11 +4.792e-06 17 -82.644859727570 -1.921e-11 +2.842e-06 18 -82.644859727580 -1.047e-11 +1.905e-06 19 -82.644859727586 -5.926e-12 +1.291e-06 20 -82.644859727588 -1.776e-12 +8.176e-07 21 -82.644859727589 -8.953e-13 +6.276e-07 22 -82.644859727589 -4.547e-13 +5.218e-07 23 -82.644859727590 -1.847e-13 +3.199e-07 ----------------------------------------------------- The Davidson-Liu algorithm converged in 24 iterations. Davidson-Liu procedure took 0.056326 s Total time spent diagonalizing H: 0.062291 s PQ-space CI Energy Root 0 = -75.393368074587 Eh = 0.0000 eV, S^2 = 0.000000 PQ-space CI Energy + EPT2 Root 0 = -75.443308209353 Eh = 0.0000 eV PQ-space CI Energy Root 1 = -75.284127920601 Eh = 2.9726 eV, S^2 = 0.000000 PQ-space CI Energy + EPT2 Root 1 = -75.334068055368 Eh = 2.9726 eV PQ-space CI Energy Root 2 = -75.275875975134 Eh = 3.1971 eV, S^2 = 0.000000 PQ-space CI Energy + EPT2 Root 2 = -75.325816109901 Eh = 3.1971 eV ==> Pruning the Q space <== Cycle 2 took: 0.070634 s ---------------------------------- Cycle 3 ----------------------------------- ==> Diagonalizing the Hamiltonian in the P space <== Initial P space dimension: 12 Spin-complete dimension of the P space: 12 determinants ==> Computing 1 Coupling Lists <== α 3.140e-05 seconds β 2.939e-05 seconds ==> Computing 2 Coupling Lists <== αα 4.061e-05 seconds ββ 3.904e-05 seconds αβ 1.034e-04 seconds Davidson-Liu solver algorithm using SigmaVectorSparseList sigma algorithm Performing diagonalization of the H matrix Found 8 roots with 2S+1 = 1 * Found 3 roots with 2S+1 = 3 Found 1 roots with 2S+1 = 5 Time spent diagonalizing H: 0.000520 s P-space CI Energy Root 0 = -75.335753035161 Eh = 0.0000 eV, S^2 = 0.000000 P-space CI Energy Root 1 = -75.232343512943 Eh = 2.8139 eV, S^2 = 0.000000 P-space CI Energy Root 2 = -75.226480870603 Eh = 2.9734 eV, S^2 = 0.000000 ==> Finding the Q space <== Using AVERAGE screening algorithm Using 1 thread(s). Size of F space: 5612 Time spent building sorting list: 0.001074 Dimension of the PQ space: 183 Dimension of the PQ space (spin-complete) : 301 Time spent building the model space: 0.007120 ==> Diagonalizing the Hamiltonian in the P + Q space <== Number of reference roots: 3 ==> Computing 1 Coupling Lists <== α 8.900e-04 seconds β 1.354e-03 seconds ==> Computing 2 Coupling Lists <== αα 1.285e-03 seconds ββ 8.567e-04 seconds αβ 2.216e-03 seconds Davidson-Liu solver algorithm using SigmaVectorSparseList sigma algorithm Initial guess determinants: 150 Spin-adaptation of the initial guess based on minimum spin-complete subset Initial guess determinants do not form a spin-complete set. 57 determinant(s) missing Guess determinants after screening: 77 Initial guess solutions ======================== Number 2S+1 Selected ------------------------ 37 1 * 33 3 7 5 ======================== Setting initial guess and roots to project Adding guess 0 2S+1 = 1 E = -82.693386 Adding guess 1 2S+1 = 1 E = -82.580502 Adding guess 2 2S+1 = 1 E = -82.573360 Adding guess 3 2S+1 = 1 E = -82.531976 Adding guess 4 2S+1 = 1 E = -82.529899 Adding guess 5 2S+1 = 1 E = -82.519963 Projecting out guess 2S+1 = 3 E = -82.629928 Projecting out guess 2S+1 = 3 E = -82.557873 Projecting out guess 2S+1 = 3 E = -82.556684 Projecting out guess 2S+1 = 5 E = -82.687405 Projecting out guess 2S+1 = 5 E = -82.611356 Projecting out guess 2S+1 = 5 E = -82.610019 Projecting out 6 solutions ==> Diagonalizing Hamiltonian <== Energy convergence: 1.00e-10 Residual convergence: 1.00e-06 ----------------------------------------------------- Iter. Avg. Energy Delta_E Res. Norm ----------------------------------------------------- 1 -82.615749090299 -8.262e+01 +1.685e-01 2 -82.643212167389 -2.746e-02 +4.429e-02 3 -82.644286338692 -1.074e-03 +2.262e-02 4 -82.644764514516 -4.782e-04 +8.657e-03 5 -82.644818669962 -5.416e-05 +4.706e-03 6 -82.644851882594 -3.321e-05 +2.750e-03 7 -82.644858979638 -7.097e-06 +8.624e-04 8 -82.644859416237 -4.366e-07 +4.595e-04 9 -82.644859671512 -2.553e-07 +1.869e-04 10 -82.644859712369 -4.086e-08 +9.547e-05 11 -82.644859720182 -7.814e-09 +5.380e-05 12 -82.644859725229 -5.046e-09 +3.529e-05 13 -82.644859727008 -1.779e-09 +1.926e-05 14 -82.644859727346 -3.386e-10 +1.021e-05 15 -82.644859727473 -1.272e-10 +7.424e-06 16 -82.644859727552 -7.846e-11 +4.715e-06 17 -82.644859727571 -1.971e-11 +2.656e-06 18 -82.644859727581 -9.223e-12 +1.880e-06 19 -82.644859727586 -5.627e-12 +1.265e-06 20 -82.644859727588 -1.762e-12 +7.665e-07 21 -82.644859727589 -8.242e-13 +6.169e-07 22 -82.644859727589 -4.974e-13 +5.277e-07 ----------------------------------------------------- The Davidson-Liu algorithm converged in 23 iterations. Davidson-Liu procedure took 0.050003 s Total time spent diagonalizing H: 0.057383 s PQ-space CI Energy Root 0 = -75.393368074587 Eh = 0.0000 eV, S^2 = 0.000000 PQ-space CI Energy + EPT2 Root 0 = -75.443308209354 Eh = 0.0000 eV PQ-space CI Energy Root 1 = -75.284127920601 Eh = 2.9726 eV, S^2 = 0.000000 PQ-space CI Energy + EPT2 Root 1 = -75.334068055368 Eh = 2.9726 eV PQ-space CI Energy Root 2 = -75.275875975134 Eh = 3.1971 eV, S^2 = 0.000000 PQ-space CI Energy + EPT2 Root 2 = -75.325816109901 Eh = 3.1971 eV ***** Calculation Converged ***** ==> ACI Natural Orbitals <== 1Ag 1.975785 1B1u 1.972949 1B3u 1.179944 1B2u 1.179944 1B3g 0.814557 1B2g 0.814557 2Ag 0.029741 2B1u 0.021101 2B2u 0.003443 2B3u 0.003443 2B2g 0.002026 2B3g 0.002026 3Ag 0.000484 5B1u 0.000000 4B1u 0.000000 3B1u 0.000000 5Ag 0.000000 4Ag 0.000000 ==> Excited state solver summary <== Iterations required: 3 Dimension of optimized determinant space: 301 * Selected-CI Energy Root 0 = -75.393368074587 Eh = 0.0000 eV * Selected-CI Energy Root 0 + EPT2 = -75.443308209354 Eh = 0.0000 eV * Selected-CI Energy Root 1 = -75.284127920601 Eh = 2.9726 eV * Selected-CI Energy Root 1 + EPT2 = -75.334068055368 Eh = 2.9726 eV * Selected-CI Energy Root 2 = -75.275875975134 Eh = 3.1971 eV * Selected-CI Energy Root 2 + EPT2 = -75.325816109901 Eh = 3.1971 eV ==> Wavefunction Information <== Most important contributions to root 0: 0 -0.534740 0.285946702 11 |200000000200002020> 1 0.407910 0.166390841 7 |200000020200000020> 2 0.407910 0.166390841 8 |200002000200002000> 3 -0.336940 0.113528419 4 |200002020200000000> 4 -0.259024 0.067093514 10 |20000+0-020000-0+0> 5 -0.259024 0.067093513 9 |20000-0+020000+0-0> 6 -0.141996 0.020162838 1 |20000-0+020000-0+0> 7 -0.141996 0.020162838 0 |20000+0-020000+0-0> 8 0.117028 0.013695610 2 |20000-0-020000+0+0> 9 0.117028 0.013695610 3 |20000+0+020000-0-0> Most important contributions to root 1: 0 -0.442893 0.196154484 11 |200000000200002020> 1 0.403751 0.163014558 10 |20000+0-020000-0+0> 2 0.403751 0.163014537 9 |20000-0+020000+0-0> 3 -0.363449 0.132095319 3 |20000+0+020000-0-0> 4 -0.363449 0.132095319 2 |20000-0-020000+0+0> 5 0.236439 0.055903173 5 |200002000200000020> 6 0.236439 0.055903173 6 |200000020200002000> 7 -0.204449 0.041799557 4 |200002020200000000> 8 0.040301 0.001624201 0 |20000+0-020000+0-0> 9 0.040301 0.001624201 1 |20000-0+020000-0+0> Most important contributions to root 2: 0 -0.368208 0.135577438 5 |200002000200000020> 1 -0.368208 0.135577438 6 |200000020200002000> 2 0.355192 0.126161649 8 |200002000200002000> 3 0.355192 0.126161649 7 |200000020200000020> 4 0.348297 0.121310506 1 |20000-0+020000-0+0> 5 0.348297 0.121310497 0 |20000+0-020000+0-0> 6 0.287589 0.082707274 10 |20000+0-020000-0+0> 7 0.287589 0.082707246 9 |20000-0+020000+0-0> 8 0.075087 0.005638120 11 |200000000200002020> 9 0.060708 0.003685447 3 |20000+0+020000-0-0> Saving information for root: 0 ==> Energy Summary <== Multi.(2ms) Irrep. No. Energy -------------------------------------------------------- 1 ( 0) Ag 0 -75.393368074587 0.000000 1 ( 0) Ag 1 -75.284127920601 0.000000 1 ( 0) Ag 2 -75.275875975134 0.000000 -------------------------------------------------------- Time to prepare integrals: 0.081 seconds Time to run job : 0.353 seconds Total : 0.435 seconds ACI energy............................................................................PASSED ACI+PT2 energy........................................................................PASSED ACI energy root 0.....................................................................PASSED ACI energy root 1.....................................................................PASSED ACI energy root 2.....................................................................PASSED Psi4 stopped on: Monday, 28 March 2022 02:36PM Psi4 wall time for execution: 0:00:01.40 *** Psi4 exiting successfully. Buy a developer a beer!