----------------------------------------------------------------------- Psi4: An Open-Source Ab Initio Electronic Structure Package Psi4 1.3.2 release Git: Rev {HEAD} ecbda83 R. M. Parrish, L. A. Burns, D. G. A. Smith, A. C. Simmonett, A. E. DePrince III, E. G. Hohenstein, U. Bozkaya, A. Yu. Sokolov, R. Di Remigio, R. M. Richard, J. F. Gonthier, A. M. James, H. R. McAlexander, A. Kumar, M. Saitow, X. Wang, B. P. Pritchard, P. Verma, H. F. Schaefer III, K. Patkowski, R. A. King, E. F. Valeev, F. A. Evangelista, J. M. Turney, T. D. Crawford, and C. D. Sherrill, J. Chem. Theory Comput. 13(7) pp 3185--3197 (2017). (doi: 10.1021/acs.jctc.7b00174) Additional Contributions by P. Kraus, H. Kruse, M. H. Lechner, M. C. Schieber, R. A. Shaw, A. Alenaizan, R. Galvelis, Z. L. Glick, S. Lehtola, and J. P. Misiewicz ----------------------------------------------------------------------- Psi4 started on: Thursday, 24 September 2020 03:27AM Process ID: 28365 Host: c6-1 PSIDATADIR: /cluster/home/alexancp/prog/psi4/objdir/stage/share/psi4 Memory: 500.0 MiB Threads: 40 ==> Input File <== -------------------------------------------------------------------------- #! EOM-CC3/aug-cc-pVDZ on Acetamide memory 180 GB molecule acetamide { 0 1 # Geometry from Thiel's benchmark set H 2.217043696875 -3.280116687153 0.000000000000 H 3.847181923161 -0.427457939103 0.000000000000 H -4.008466268440 -0.294965461057 0.000000000000 H -2.476763875983 -2.783079032144 1.673360042207 H -2.476763875983 -2.783079032144 -1.673360042207 C 0.000000000000 0.000000000000 0.000000000000 C -2.394362368321 -1.571515142450 0.000000000000 O 0.000000000000 2.323302996859 0.000000000000 N 2.190130217409 -1.375187715916 0.000000000000 units bohr } set { reference rhf basis "aug-cc-pVDZ" maxiter 200 d_convergence 1e-8 # scf density convergence r_convergence 1e-4 # both t and R convergence e_convergence 1e-4 # excitation energy convergence roots_per_irrep [1,1] } energy('eom-cc3') -------------------------------------------------------------------------- Memory set to 167.638 GiB by Python driver. *** tstart() called on c6-1 *** at Thu Sep 24 03:27:42 2020 => Loading Basis Set <= Name: AUG-CC-PVDZ Role: ORBITAL Keyword: BASIS atoms 1-5 entry H line 36 file /cluster/home/alexancp/prog/psi4/objdir/stage/share/psi4/basis/aug-cc-pvdz.gbs atoms 6-7 entry C line 178 file /cluster/home/alexancp/prog/psi4/objdir/stage/share/psi4/basis/aug-cc-pvdz.gbs atoms 8 entry O line 250 file /cluster/home/alexancp/prog/psi4/objdir/stage/share/psi4/basis/aug-cc-pvdz.gbs atoms 9 entry N line 214 file /cluster/home/alexancp/prog/psi4/objdir/stage/share/psi4/basis/aug-cc-pvdz.gbs --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel G. A. Smith RHF Reference 40 Threads, 171661 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: cs Full point group: Cs Geometry (in Bohr), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- H 2.233715183242 -3.100609647618 0.000000000000 1.007825032230 H 3.863853409528 -0.247950899568 0.000000000000 1.007825032230 H -3.991794782073 -0.115458421522 0.000000000000 1.007825032230 H -2.460092389616 -2.603571992609 1.673360042207 1.007825032230 H -2.460092389616 -2.603571992609 -1.673360042207 1.007825032230 C 0.016671486367 0.179507039535 0.000000000000 12.000000000000 C -2.377690881954 -1.392008102915 0.000000000000 12.000000000000 O 0.016671486367 2.502810036394 0.000000000000 15.994914619570 N 2.206801703776 -1.195680676381 0.000000000000 14.003074004430 Running in cs symmetry. Rotational constants: A = 0.35594 B = 0.31061 C = 0.17119 [cm^-1] Rotational constants: A = 10670.68581 B = 9311.78487 C = 5132.13319 [MHz] Nuclear repulsion = 121.253257724167483 Charge = 0 Multiplicity = 1 Electrons = 32 Nalpha = 16 Nbeta = 16 ==> Algorithm <== SCF Algorithm Type is PK. DIIS enabled. MOM disabled. Fractional occupation disabled. Guess Type is SAD. Energy threshold = 1.00e-04 Density threshold = 1.00e-08 Integral threshold = 0.00e+00 ==> Primary Basis <== Basis Set: AUG-CC-PVDZ Blend: AUG-CC-PVDZ Number of shells: 61 Number of basis function: 137 Number of Cartesian functions: 145 Spherical Harmonics?: true Max angular momentum: 2 ==> Pre-Iterations <== ------------------------------------------------------- Irrep Nso Nmo Nalpha Nbeta Ndocc Nsocc ------------------------------------------------------- A' 94 94 0 0 0 0 A" 43 43 0 0 0 0 ------------------------------------------------------- Total 137 137 16 16 16 0 ------------------------------------------------------- ==> Integral Setup <== Using in-core PK algorithm. Calculation information: Number of atoms: 9 Number of AO shells: 61 Number of primitives: 135 Number of atomic orbitals: 145 Number of basis functions: 137 Integral cutoff 1.00e-12 Number of threads: 40 Performing in-core PK Using 89368662 doubles for integral storage. We computed 4261778 shell quartets total. Whereas there are 1788886 unique shell quartets. 138.24 percent of shell quartets recomputed by reordering. ==> DiskJK: Disk-Based J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: No Memory [MiB]: 128746 Schwarz Cutoff: 1E-12 OpenMP threads: 40 Minimum eigenvalue in the overlap matrix is 8.3994831081E-05. Using Symmetric Orthogonalization. SCF Guess: Superposition of Atomic Densities via on-the-fly atomic UHF. ==> Iterations <== Total Energy Delta E RMS |[F,P]| @RHF iter SAD: -207.14478424278084 -2.07145e+02 0.00000e+00 @RHF iter 1: -207.83531970173388 -6.90535e-01 5.69253e-03 DIIS @RHF iter 2: -207.96766809519286 -1.32348e-01 3.22605e-03 DIIS @RHF iter 3: -208.00835748992549 -4.06894e-02 6.32011e-04 DIIS @RHF iter 4: -208.01081120128089 -2.45371e-03 2.59055e-04 DIIS @RHF iter 5: -208.01131175921009 -5.00558e-04 4.78249e-05 DIIS @RHF iter 6: -208.01134279208244 -3.10329e-05 2.38940e-05 DIIS @RHF iter 7: -208.01134917418253 -6.38210e-06 8.69491e-06 DIIS @RHF iter 8: -208.01135044161703 -1.26743e-06 2.73203e-06 DIIS @RHF iter 9: -208.01135057844238 -1.36825e-07 6.64408e-07 DIIS @RHF iter 10: -208.01135058417805 -5.73567e-09 2.13945e-07 DIIS @RHF iter 11: -208.01135058476089 -5.82844e-10 5.07379e-08 DIIS @RHF iter 12: -208.01135058479406 -3.31681e-11 1.17063e-08 DIIS @RHF iter 13: -208.01135058479625 -2.18847e-12 2.49819e-09 DIIS Energy and wave function converged. ==> Post-Iterations <== Orbital Energies [Eh] --------------------- Doubly Occupied: 1Ap -20.530372 2Ap -15.595088 3Ap -11.365073 4Ap -11.247409 5Ap -1.378073 6Ap -1.212751 7Ap -1.006450 8Ap -0.801231 9Ap -0.724634 10Ap -0.664189 1App -0.614796 11Ap -0.585182 12Ap -0.560406 2App -0.524016 13Ap -0.425282 3App -0.413753 Virtual: 14Ap 0.026489 15Ap 0.044579 4App 0.053309 16Ap 0.056439 17Ap 0.075445 18Ap 0.099367 19Ap 0.126179 5App 0.126400 20Ap 0.143526 6App 0.153094 21Ap 0.158125 22Ap 0.167803 7App 0.174957 23Ap 0.181073 24Ap 0.206261 8App 0.209137 25Ap 0.211340 26Ap 0.263440 9App 0.277845 27Ap 0.287309 28Ap 0.312321 10App 0.330008 29Ap 0.339940 11App 0.345334 30Ap 0.353705 31Ap 0.360131 32Ap 0.379465 33Ap 0.411109 34Ap 0.427126 12App 0.432448 35Ap 0.457761 36Ap 0.478185 13App 0.483713 37Ap 0.491854 14App 0.505080 15App 0.545742 38Ap 0.550115 39Ap 0.561779 40Ap 0.583048 16App 0.586990 41Ap 0.596763 42Ap 0.624721 17App 0.636229 43Ap 0.648331 44Ap 0.664636 18App 0.673645 45Ap 0.682700 46Ap 0.697964 47Ap 0.721646 19App 0.734239 48Ap 0.747312 20App 0.803082 49Ap 0.815748 50Ap 0.853584 51Ap 0.879015 21App 0.890438 52Ap 0.936033 53Ap 0.961385 22App 0.964266 54Ap 0.999325 55Ap 1.043993 23App 1.075177 56Ap 1.100482 24App 1.104746 57Ap 1.158407 58Ap 1.188045 25App 1.253845 59Ap 1.266905 26App 1.314358 60Ap 1.372093 61Ap 1.399928 27App 1.409633 62Ap 1.471582 63Ap 1.497198 28App 1.563266 64Ap 1.581245 65Ap 1.593141 29App 1.716659 66Ap 1.728845 67Ap 1.785761 30App 1.792220 31App 1.848352 32App 1.875419 68Ap 1.927459 69Ap 1.974718 33App 1.989612 34App 2.012961 70Ap 2.017971 71Ap 2.138919 35App 2.162751 72Ap 2.193456 36App 2.250977 73Ap 2.252892 74Ap 2.262879 75Ap 2.270695 37App 2.314404 76Ap 2.341036 77Ap 2.404326 78Ap 2.420864 79Ap 2.446465 80Ap 2.559321 81Ap 2.572167 38App 2.613214 82Ap 2.727963 83Ap 2.763928 39App 2.783608 40App 2.810590 84Ap 2.856848 85Ap 2.902781 86Ap 2.933715 41App 2.976427 87Ap 3.040000 88Ap 3.186212 89Ap 3.393192 90Ap 3.535446 91Ap 3.631614 42App 3.775481 43App 3.818309 92Ap 3.869714 93Ap 4.032678 94Ap 4.162475 Final Occupation by Irrep: Ap App DOCC [ 13, 3 ] @RHF Final Energy: -208.01135058479625 => Energetics <= Nuclear Repulsion Energy = 121.2532577241674829 One-Electron Energy = -523.2318056463071798 Two-Electron Energy = 193.9671973373434355 Total Energy = -208.0113505847962472 Computation Completed Properties will be evaluated at 0.000000, 0.000000, 0.000000 [a0] Properties computed using the SCF density matrix Nuclear Dipole Moment: [e a0] X: -1.3995 Y: -4.2935 Z: 0.0000 Electronic Dipole Moment: [e a0] X: 1.6434 Y: 2.6090 Z: 0.0000 Dipole Moment: [e a0] X: 0.2438 Y: -1.6844 Z: 0.0000 Total: 1.7020 Dipole Moment: [D] X: 0.6197 Y: -4.2813 Z: 0.0000 Total: 4.3260 *** tstop() called on c6-1 at Thu Sep 24 03:27:54 2020 Module time: user time = 309.24 seconds = 5.15 minutes system time = 10.55 seconds = 0.18 minutes total time = 12 seconds = 0.20 minutes Total time: user time = 309.24 seconds = 5.15 minutes system time = 10.55 seconds = 0.18 minutes total time = 12 seconds = 0.20 minutes MINTS: Wrapper to libmints. by Justin Turney Calculation information: Number of threads: 40 Number of atoms: 9 Number of AO shells: 61 Number of SO shells: 56 Number of primitives: 135 Number of atomic orbitals: 145 Number of basis functions: 137 Number of irreps: 2 Integral cutoff 0.00e+00 Number of functions per irrep: [ 94 43 ] OEINTS: Overlap, kinetic, potential, dipole, and quadrupole integrals stored in file 35. Computing two-electron integrals...done Computed 22731586 non-zero two-electron integrals. Stored in file 33. *** tstart() called on c6-1 *** at Thu Sep 24 03:28:05 2020 Wfn Parameters: -------------------- Wavefunction = CC3 Number of irreps = 2 Number of MOs = 137 Number of active MOs = 137 AO-Basis = NONE Semicanonical = false Reference = RHF Print Level = 1 IRREP # MOs # FZDC # DOCC # SOCC # VIRT # FZVR ----- ----- ------ ------ ------ ------ ------ Ap 94 0 13 0 81 0 App 43 0 3 0 40 0 Transforming integrals... IWL integrals will be deleted. (OO|OO)... Presorting SO-basis two-electron integrals. Sorting File: SO Ints (nn|nn) nbuckets = 1 Transforming the one-electron integrals and constructing Fock matrices Starting first half-transformation. Sorting half-transformed integrals. First half integral transformation complete. Starting second half-transformation. Two-electron integral transformation complete. (OO|OV)... Starting second half-transformation. Two-electron integral transformation complete. (OO|VV)... Starting second half-transformation. Two-electron integral transformation complete. (OV|OO)... Starting first half-transformation. Sorting half-transformed integrals. First half integral transformation complete. Starting second half-transformation. Two-electron integral transformation complete. (OV|OV)... Starting second half-transformation. Two-electron integral transformation complete. (OV|VV)... Starting second half-transformation. Two-electron integral transformation complete. (VV|OO)... Starting first half-transformation. Sorting half-transformed integrals. First half integral transformation complete. Starting second half-transformation. Two-electron integral transformation complete. (VV|OV)... Starting second half-transformation. Two-electron integral transformation complete. (VV|VV)... Starting second half-transformation. Two-electron integral transformation complete. Frozen core energy = 0.00000000000000 Size of irrep 0 of integrals: 66.602 (MW) / 532.815 (MB) Size of irrep 1 of integrals: 41.990 (MW) / 335.923 (MB) Total: 108.592 (MW) / 868.739 (MB) Size of irrep 0 of integrals: 9.573 (MW) / 76.583 (MB) Size of irrep 1 of integrals: 4.944 (MW) / 39.554 (MB) Total: 14.517 (MW) / 116.137 (MB) Size of irrep 0 of tijab amplitudes: 1.453 (MW) / 11.621 (MB) Size of irrep 1 of tijab amplitudes: 0.505 (MW) / 4.044 (MB) Total: 1.958 (MW) / 15.665 (MB) Nuclear Rep. energy = 121.25325772416748 SCF energy = -208.01135058479625 One-electron energy = -523.23180499969283 Two-electron energy = 193.96719669072726 Reference energy = -208.01135058479804 *** tstop() called on c6-1 at Thu Sep 24 03:28:38 2020 Module time: user time = 237.45 seconds = 3.96 minutes system time = 16.09 seconds = 0.27 minutes total time = 33 seconds = 0.55 minutes Total time: user time = 561.09 seconds = 9.35 minutes system time = 27.73 seconds = 0.46 minutes total time = 56 seconds = 0.93 minutes ************************** * * * CCENERGY * * * ************************** Nuclear Rep. energy (wfn) = 121.253257724167483 SCF energy (wfn) = -208.011350584796247 Reference energy (file100) = -208.011350584798038 Input parameters: ----------------- Wave function = CC3 Reference wfn = RHF Brueckner = No Memory (Mbytes) = 180000.0 Maxiter = 200 R_Convergence = 1.0e-04 E_Convergence = 1.0e-04 Restart = Yes DIIS = Yes AO Basis = NONE ABCD = NEW Cache Level = 2 Cache Type = LOW Print Level = 1 Num. of threads = 40 # Amps to Print = 10 Print MP2 Amps? = No Analyze T2 Amps = No Print Pair Ener = No Local CC = No T3 Ws incore = No SCS-MP2 = False SCSN-MP2 = False SCS-CCSD = False MP2 correlation energy -0.6695986853918593 Solving CC Amplitude Equations ------------------------------ Iter Energy RMS T1Diag D1Diag New D1Diag D2Diag ---- --------------------- --------- ---------- ---------- ---------- -------- 0 -0.669598685391859 0.000e+00 0.000000 0.000000 0.000000 0.150253 1 -0.702660611855430 7.386e-02 0.008371 0.032212 0.032212 0.158028 2 -0.721599776421336 2.725e-02 0.010165 0.039959 0.039959 0.173546 3 -0.724780042124642 1.152e-02 0.012100 0.048762 0.048762 0.178919 4 -0.724727470004716 3.768e-03 0.012653 0.051734 0.051734 0.181477 5 -0.724825836188261 1.396e-03 0.012861 0.052829 0.052829 0.182268 6 -0.724822727311661 4.819e-04 0.012913 0.053147 0.053147 0.182383 7 -0.724811328466341 1.912e-04 0.012919 0.053171 0.053171 0.182378 8 -0.724812497195108 7.574e-05 0.012921 0.053172 0.053172 0.182373 Iterations converged. Largest TIA Amplitudes: 14 84 -0.0271170747 13 84 -0.0250496770 13 85 0.0193565868 14 85 0.0180060031 12 14 0.0116729920 12 1 0.0113246990 13 83 -0.0106344287 12 6 0.0098637295 12 9 0.0089574814 13 87 0.0084324751 Largest TIjAb Amplitudes: 15 15 84 84 -0.0362080833 15 15 85 85 -0.0256030423 14 14 84 84 -0.0253433729 13 13 84 84 -0.0237143503 15 15 84 85 0.0236459061 15 15 85 84 0.0236459061 15 15 84 87 0.0201147164 15 15 87 84 0.0201147164 13 14 84 84 -0.0150700482 14 13 84 84 -0.0150700482 SCF energy (wfn) = -208.011350584796247 Reference energy (file100) = -208.011350584798038 Opposite-spin MP2 correlation energy = -0.497666480384848 Same-spin MP2 correlation energy = -0.171932205007011 MP2 correlation energy = -0.669598685391859 * MP2 total energy = -208.680949270189899 CC3 correlation energy = -0.724812497195108 * CC3 total energy = -208.736163081993141 ************************** * * * CCHBAR * * * ************************** Dots of (HeT1)c in names "CC3 Wxxx" in CC3_HET1 = 9.9844394533 = 5.5493842971 = 113.9401572037 = 5.6379025798 = 5.6379025798 = 2.0862932721 = 185.6048215739 = 10.1885102218 ********************************************************** * CCEOM: An Equation of Motion Coupled Cluster Program * ********************************************************** Nuclear Rep. energy (wfn) = 121.253257724167483 SCF energy (wfn) = -208.011350584796247 Reference energy (file100) = -208.011350584798038 CC3 energy (file100) = -0.724812497195108 Input parameters: ----------------- Reference wfn = RHF Reference EOM wfn= RHF Memory (Mbytes) = 180000.0 ABCD = NEW Cache Level = 2 Cache Type = LRU T3 Ws incore = No Num. of threads = 40 Local CC = No CCEOM parameters: ----------------- States sought per irrep = Ap 1, App 1, Max. number of iterations = 200 Vectors stored per root = 12 Print HbarSS iterations? = 0 Excitation range for HBarSS = 2 Eigenvalue tolerance = 1.0e-04 Eigenvalue toleranceSS = 1.0e-06 Residual vector tolerance = 1.0e-04 Residual vector toleranceSS = 1.0e-06 Complex tolerance = 1.0e-12 Root for properties = 1 Sym of state for properties = App Guess vectors taken from = SINGLES Restart EOM CC3 = NO Collapse with last vector = YES Fae dot Fae total 368.9233854830 Fmi dot Fmi total 929.8357147414 Fme dot Fme total 0.0004796677 WMBIJ dot WMBIJ total 0.0000000000 Wmbij dot Wmbij total 0.0000000000 WMbIj dot WMbIj total 4.1457915430 WmBiJ dot WmBiJ total 0.0000000000 Symmetry of ground state: Ap Symmetry of excited state: Ap Symmetry of right eigenvector: Ap Seeking states with multiplicity of 1 Obtaining initial guess from singles-singles block of Hbar...Done. Iter=1 L=1 Root EOM Energy Delta E Res. Norm Conv? 1 0.3980346193 3.98e-01 4.90e-01 N Iter=2 L=2 Root EOM Energy Delta E Res. Norm Conv? 1 0.2546546412 -1.43e-01 9.12e-02 N Iter=3 L=3 Root EOM Energy Delta E Res. Norm Conv? 1 0.2480767920 -6.58e-03 4.90e-02 N Iter=4 L=4 Root EOM Energy Delta E Res. Norm Conv? 1 0.2458584203 -2.22e-03 3.22e-02 N Iter=5 L=5 Root EOM Energy Delta E Res. Norm Conv? 1 0.2446407537 -1.22e-03 2.28e-02 N Iter=6 L=6 Root EOM Energy Delta E Res. Norm Conv? 1 0.2441260979 -5.15e-04 1.59e-02 N Iter=7 L=7 Root EOM Energy Delta E Res. Norm Conv? 1 0.2437384155 -3.88e-04 1.33e-02 N Iter=8 L=8 Root EOM Energy Delta E Res. Norm Conv? 1 0.2436412400 -9.72e-05 8.68e-03 N Iter=9 L=9 Root EOM Energy Delta E Res. Norm Conv? 1 0.2435390640 -1.02e-04 5.44e-03 N Iter=10 L=10 Root EOM Energy Delta E Res. Norm Conv? 1 0.2435093850 -2.97e-05 3.79e-03 N Iter=11 L=11 Root EOM Energy Delta E Res. Norm Conv? 1 0.2434984549 -1.09e-05 2.30e-03 N Iter=12 L=12 Root EOM Energy Delta E Res. Norm Conv? 1 0.2434908688 -7.59e-06 1.47e-03 N Iter=13 L=2 Root EOM Energy Delta E Res. Norm Conv? 1 0.2434908688 5.55e-17 1.47e-03 N Iter=14 L=3 Root EOM Energy Delta E Res. Norm Conv? 1 0.2434841894 -6.68e-06 1.04e-03 N Iter=15 L=4 Root EOM Energy Delta E Res. Norm Conv? 1 0.2434801411 -4.05e-06 9.81e-04 N Iter=16 L=5 Root EOM Energy Delta E Res. Norm Conv? 1 0.2434853226 5.18e-06 8.27e-04 N Iter=17 L=6 Root EOM Energy Delta E Res. Norm Conv? 1 0.2434829968 -2.33e-06 6.01e-04 N Iter=18 L=7 Root EOM Energy Delta E Res. Norm Conv? 1 0.2434811912 -1.81e-06 4.00e-04 N Iter=19 L=8 Root EOM Energy Delta E Res. Norm Conv? 1 0.2434803827 -8.08e-07 2.66e-04 N Iter=20 L=9 Root EOM Energy Delta E Res. Norm Conv? 1 0.2434803594 -2.33e-08 1.60e-04 N Iter=21 L=10 Root EOM Energy Delta E Res. Norm Conv? 1 0.2434804402 8.08e-08 9.53e-05 Y Completed EOM_CCSD Collapsing to only 1 vector(s). Copying root 1 to CC3_MISC file. Setting initial CC3 eigenvalue to 0.2434804402 Iter=1 L=1 Root EOM Energy Delta E Res. Norm Conv? 1 0.2398807841 -3.60e-03 1.02e-01 N Iter=2 L=2 Root EOM Energy Delta E Res. Norm Conv? 1 0.2329756932 -6.91e-03 4.71e-02 N Iter=3 L=3 Root EOM Energy Delta E Res. Norm Conv? 1 0.2327136496 -2.62e-04 2.12e-02 N Iter=4 L=4 Root EOM Energy Delta E Res. Norm Conv? 1 0.2321497346 -5.64e-04 1.15e-02 N Iter=5 L=5 Root EOM Energy Delta E Res. Norm Conv? 1 0.2317487646 -4.01e-04 8.51e-03 N Iter=6 L=6 Root EOM Energy Delta E Res. Norm Conv? 1 0.2316245618 -1.24e-04 6.94e-03 N Iter=7 L=7 Root EOM Energy Delta E Res. Norm Conv? 1 0.2316205160 -4.05e-06 5.58e-03 N Iter=8 L=8 Root EOM Energy Delta E Res. Norm Conv? 1 0.2316246098 4.09e-06 2.83e-03 N Iter=9 L=9 Root EOM Energy Delta E Res. Norm Conv? 1 0.2316274268 2.82e-06 2.11e-03 N Iter=10 L=10 Root EOM Energy Delta E Res. Norm Conv? 1 0.2316202095 -7.22e-06 1.40e-03 N Collapsing to 2 vector(s). Change in CC3 energy from last iterated value -0.0118602307 Iter=11 L=2 Root EOM Energy Delta E Res. Norm Conv? 1 0.2317022147 8.20e-05 1.56e-03 N Iter=12 L=3 Root EOM Energy Delta E Res. Norm Conv? 1 0.2316524815 -4.97e-05 9.45e-04 N Iter=13 L=4 Root EOM Energy Delta E Res. Norm Conv? 1 0.2316398354 -1.26e-05 7.73e-04 N Iter=14 L=5 Root EOM Energy Delta E Res. Norm Conv? 1 0.2316500299 1.02e-05 6.31e-04 N Iter=15 L=6 Root EOM Energy Delta E Res. Norm Conv? 1 0.2316599703 9.94e-06 5.89e-04 N Iter=16 L=7 Root EOM Energy Delta E Res. Norm Conv? 1 0.2316551252 -4.85e-06 3.29e-04 N Iter=17 L=8 Root EOM Energy Delta E Res. Norm Conv? 1 0.2316518965 -3.23e-06 2.20e-04 N Iter=18 L=9 Root EOM Energy Delta E Res. Norm Conv? 1 0.2316515435 -3.53e-07 1.20e-04 N Iter=19 L=10 Root EOM Energy Delta E Res. Norm Conv? 1 0.2316514540 -8.95e-08 6.93e-05 Y Collapsing to 2 vector(s). Change in CC3 energy from last iterated value 0.0000312445 Iter=20 L=2 Root EOM Energy Delta E Res. Norm Conv? 1 0.2316511919 -2.62e-07 6.93e-05 Y Collapsing to only 1 vector(s). Change in CC3 energy from last iterated value -0.0000002621 Procedure converged for 1 root(s). EOM CC3 R0 for root 0 = -0.02016600818 Final Energetic Summary for Converged Roots of Irrep Ap Excitation Energy Total Energy (eV) (cm^-1) (au) (au) EOM State 1 6.304 50841.6 0.2316511919 -208.504511890071 Largest components of excited wave function #1: RIA (libdpd indices) : (cscf notation) 12 > 0 : 13ap > 14ap : -0.5514296695 12 > 6 : 13ap > 20ap : 0.1989671409 12 > 4 : 13ap > 18ap : 0.1505696127 12 > 2 : 13ap > 16ap : 0.1049070042 12 > 8 : 13ap > 22ap : -0.0964642803 RIjAb (libdpd indices) : (cscf notation) 12 2 > 0 3 : 13ap 3app > 14ap 7app : 0.0885108167 2 12 > 3 0 : 3app 13ap > 7app 14ap : 0.0885108167 12 2 > 0 2 : 13ap 3app > 14ap 6app : 0.0451920509 2 12 > 2 0 : 3app 13ap > 6app 14ap : 0.0451920509 12 2 > 6 3 : 13ap 3app > 20ap 7app : -0.0362457497 Symmetry of excited state: App Symmetry of right eigenvector: App Seeking states with multiplicity of 1 Obtaining initial guess from singles-singles block of Hbar...Done. Iter=1 L=1 Root EOM Energy Delta E Res. Norm Conv? 1 0.3568398746 3.57e-01 4.31e-01 N Iter=2 L=2 Root EOM Energy Delta E Res. Norm Conv? 1 0.2443862906 -1.12e-01 8.30e-02 N Iter=3 L=3 Root EOM Energy Delta E Res. Norm Conv? 1 0.2396342958 -4.75e-03 4.65e-02 N Iter=4 L=4 Root EOM Energy Delta E Res. Norm Conv? 1 0.2383509192 -1.28e-03 2.22e-02 N Iter=5 L=5 Root EOM Energy Delta E Res. Norm Conv? 1 0.2374674777 -8.83e-04 1.82e-02 N Iter=6 L=6 Root EOM Energy Delta E Res. Norm Conv? 1 0.2371886032 -2.79e-04 9.54e-03 N Iter=7 L=7 Root EOM Energy Delta E Res. Norm Conv? 1 0.2371810889 -7.51e-06 6.05e-03 N Iter=8 L=8 Root EOM Energy Delta E Res. Norm Conv? 1 0.2371500263 -3.11e-05 6.57e-03 N Iter=9 L=9 Root EOM Energy Delta E Res. Norm Conv? 1 0.2370242657 -1.26e-04 8.96e-03 N Iter=10 L=10 Root EOM Energy Delta E Res. Norm Conv? 1 0.2367572972 -2.67e-04 2.45e-02 N Iter=11 L=11 Root EOM Energy Delta E Res. Norm Conv? 1 0.2252220443 -1.15e-02 1.14e-01 N Iter=12 L=12 Root EOM Energy Delta E Res. Norm Conv? 1 0.2123844443 -1.28e-02 7.15e-02 N Collapsing to 2 vector(s). Change in CC3 energy from last iterated value -0.0192670097 Iter=13 L=2 Root EOM Energy Delta E Res. Norm Conv? 1 0.2124679590 8.35e-05 7.15e-02 N Iter=14 L=3 Root EOM Energy Delta E Res. Norm Conv? 1 0.2087733405 -3.69e-03 3.51e-02 N Iter=15 L=4 Root EOM Energy Delta E Res. Norm Conv? 1 0.2079473272 -8.26e-04 1.70e-02 N Iter=16 L=5 Root EOM Energy Delta E Res. Norm Conv? 1 0.2077430111 -2.04e-04 8.18e-03 N Iter=17 L=6 Root EOM Energy Delta E Res. Norm Conv? 1 0.2077008517 -4.22e-05 4.04e-03 N Iter=18 L=7 Root EOM Energy Delta E Res. Norm Conv? 1 0.2076858767 -1.50e-05 2.24e-03 N Iter=19 L=8 Root EOM Energy Delta E Res. Norm Conv? 1 0.2076804211 -5.46e-06 1.43e-03 N Iter=20 L=9 Root EOM Energy Delta E Res. Norm Conv? 1 0.2076784009 -2.02e-06 8.36e-04 N Iter=21 L=10 Root EOM Energy Delta E Res. Norm Conv? 1 0.2076785999 1.99e-07 3.73e-04 N Iter=22 L=11 Root EOM Energy Delta E Res. Norm Conv? 1 0.2076787776 1.78e-07 1.63e-04 N Iter=23 L=12 Root EOM Energy Delta E Res. Norm Conv? 1 0.2076789301 1.53e-07 9.41e-05 Y Collapsing to 2 vector(s). Change in CC3 energy from last iterated value -0.0047055142 Iter=24 L=2 Root EOM Energy Delta E Res. Norm Conv? 1 0.2076937449 1.48e-05 1.81e-04 N Iter=25 L=3 Root EOM Energy Delta E Res. Norm Conv? 1 0.2076903027 -3.44e-06 9.35e-05 Y Collapsing to only 1 vector(s). Change in CC3 energy from last iterated value 0.0000113726 Procedure converged for 1 root(s). Energy written to CC_INFO:Etot -208.5284727793 States per irrep written to CC_INFO. EOM CC3 R0 for root 0 = 0.00000000000 Final Energetic Summary for Converged Roots of Irrep App Excitation Energy Total Energy (eV) (cm^-1) (au) (au) EOM State 2 5.652 45582.8 0.2076903027 -208.528472779274 Largest components of excited wave function #2: RIA (libdpd indices) : (cscf notation) 12 > 3 : 13ap > 7app : -0.5294318391 12 > 4 : 13ap > 8app : 0.2513829558 12 > 2 : 13ap > 6app : -0.2037981416 12 > 0 : 13ap > 4app : -0.1552967557 12 > 6 : 13ap > 10app : 0.0899135011 RIjAb (libdpd indices) : (cscf notation) 12 2 > 3 3 : 13ap 3app > 7app 7app : 0.0543382714 2 12 > 3 3 : 3app 13ap > 7app 7app : 0.0543382714 12 1 > 3 3 : 13ap 2app > 7app 7app : -0.0498746133 1 12 > 3 3 : 2app 13ap > 7app 7app : -0.0498746133 12 0 > 3 3 : 13ap 1app > 7app 7app : -0.0339013640 Putting into environment energy for root of R irrep 2 and root 1. Putting into environment CURRENT ENERGY: -208.5284727793 Total # of sigma evaluations: 69 Psi4 stopped on: Thursday, 24 September 2020 08:47PM Psi4 wall time for execution: 17:20:04.70 *** Psi4 exiting successfully. Buy a developer a beer!