----------------------------------------------------------------------- Psi4: An Open-Source Ab Initio Electronic Structure Package Psi4 1.2a1.dev597 Git: Rev {master} 0ddc90a 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) ----------------------------------------------------------------------- Psi4 started on: Monday, 14 January 2019 05:36PM Process ID: 2282 PSIDATADIR: /home/dash/psi4conda/share/psi4 Memory: 500.0 MiB Threads: 1 ==> Input File <== -------------------------------------------------------------------------- memory 38 gb molecule thio { units angstrom 1 1 H 0.0000000000 0.0000000000 1.5087040000 H 0.0000000000 1.2583600000 -1.1784870000 H 0.0000000000 -1.2583600000 -1.1784870000 H 0.0000000000 2.0051120000 0.3711430000 H 0.0000000000 -2.0051120000 0.3711430000 C 0.0000000000 0.0000000000 0.4241650000 N 0.0000000000 1.1580870000 -0.1742150000 N 0.0000000000 -1.1580870000 -0.1742150000 symmetry c2v } set { scf_type cd cc_type cd freeze_core true basis aug-cc-pVDZ cholesky_tolerance 1e-9 roots_per_irrep [0,0,1,0] } energy('eom-cc3') -------------------------------------------------------------------------- Memory set to 35.390 GiB by Python driver. *** tstart() called on ccp04 *** at Mon Jan 14 17:36:06 2019 => Loading Basis Set <= Name: AUG-CC-PVDZ Role: ORBITAL Keyword: BASIS atoms 1-5 entry H line 36 file /home/dash/psi4conda/share/psi4/basis/aug-cc-pvdz.gbs atoms 6 entry C line 178 file /home/dash/psi4conda/share/psi4/basis/aug-cc-pvdz.gbs atoms 7-8 entry N line 214 file /home/dash/psi4conda/share/psi4/basis/aug-cc-pvdz.gbs --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel Smith RHF Reference 1 Threads, 36239 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: c2v Full point group: C2v Geometry (in Angstrom), charge = 1, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- H -0.000000000000 0.000000000000 1.506393533463 1.007825032070 H -0.000000000000 1.258360000000 -1.180797466537 1.007825032070 H 0.000000000000 -1.258360000000 -1.180797466537 1.007825032070 H -0.000000000000 2.005112000000 0.368832533463 1.007825032070 H 0.000000000000 -2.005112000000 0.368832533463 1.007825032070 C -0.000000000000 0.000000000000 0.421854533463 12.000000000000 N -0.000000000000 1.158087000000 -0.176525466537 14.003074004780 N 0.000000000000 -1.158087000000 -0.176525466537 14.003074004780 Running in c2v symmetry. Rotational constants: A = 2.01170 B = 0.34504 C = 0.29453 [cm^-1] Rotational constants: A = 60309.12971 B = 10344.15726 C = 8829.69709 [MHz] Nuclear repulsion = 80.031254032438852 Charge = 1 Multiplicity = 1 Electrons = 24 Nalpha = 12 Nbeta = 12 ==> Algorithm <== SCF Algorithm Type is CD. DIIS enabled. MOM disabled. Fractional occupation disabled. Guess Type is SAD. Energy threshold = 1.00e-08 Density threshold = 1.00e-08 Integral threshold = 0.00e+00 ==> Primary Basis <== Basis Set: AUG-CC-PVDZ Blend: AUG-CC-PVDZ Number of shells: 52 Number of basis function: 114 Number of Cartesian functions: 120 Spherical Harmonics?: true Max angular momentum: 2 ==> Pre-Iterations <== ------------------------------------------------------- Irrep Nso Nmo Nalpha Nbeta Ndocc Nsocc ------------------------------------------------------- A1 46 46 0 0 0 0 A2 13 13 0 0 0 0 B1 18 18 0 0 0 0 B2 37 37 0 0 0 0 ------------------------------------------------------- Total 114 114 12 12 12 0 ------------------------------------------------------- ==> Integral Setup <== ==> CDJK: Cholesky-decomposed J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: No OpenMP threads: 1 Integrals threads: 1 Memory (MB): 27179 Algorithm: Core Integral Cache: NONE Schwarz Cutoff: 1E-12 Cholesky tolerance: 1.00E-09 No. Cholesky vectors: 1515 Minimum eigenvalue in the overlap matrix is 1.9043292374E-04. 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 0: -146.79712929414663 -1.46797e+02 5.81624e-02 @RHF iter 1: -149.36464415374633 -2.56751e+00 8.51248e-03 @RHF iter 2: -149.46804222048885 -1.03398e-01 3.94056e-03 DIIS @RHF iter 3: -149.49286709772247 -2.48249e-02 4.79259e-04 DIIS @RHF iter 4: -149.49375387354374 -8.86776e-04 1.66300e-04 DIIS @RHF iter 5: -149.49382014813469 -6.62746e-05 4.73134e-05 DIIS @RHF iter 6: -149.49383339429903 -1.32462e-05 1.22075e-05 DIIS @RHF iter 7: -149.49383418880532 -7.94506e-07 1.76823e-06 DIIS @RHF iter 8: -149.49383420260409 -1.37988e-08 3.03315e-07 DIIS @RHF iter 9: -149.49383420302235 -4.18254e-10 4.95098e-08 DIIS @RHF iter 10: -149.49383420303445 -1.21076e-11 8.54748e-09 DIIS ==> Post-Iterations <== Orbital Energies (a.u.) ----------------------- Doubly Occupied: 1B2 -15.838270 1A1 -15.838238 2A1 -11.601016 3A1 -1.545309 2B2 -1.435190 4A1 -1.121438 5A1 -1.014274 3B2 -0.980374 4B2 -0.898427 6A1 -0.832301 1B1 -0.800052 1A2 -0.646813 Virtual: 7A1 -0.106697 8A1 -0.087432 5B2 -0.083230 2B1 -0.078175 9A1 -0.047883 6B2 -0.046630 3B1 -0.043673 10A1 -0.017779 7B2 -0.000579 11A1 0.015416 2A2 0.023699 12A1 0.029051 8B2 0.044591 4B1 0.055983 13A1 0.056110 9B2 0.072818 14A1 0.075211 10B2 0.120545 15A1 0.136868 5B1 0.148682 16A1 0.164188 11B2 0.167004 12B2 0.204138 3A2 0.206542 17A1 0.218545 6B1 0.235679 18A1 0.279435 13B2 0.300611 19A1 0.317377 14B2 0.324346 4A2 0.327392 7B1 0.347617 20A1 0.354425 21A1 0.395210 22A1 0.419528 15B2 0.435967 5A2 0.440214 8B1 0.443662 16B2 0.444487 23A1 0.452101 17B2 0.475172 24A1 0.479982 18B2 0.512109 25A1 0.550669 9B1 0.560634 19B2 0.604339 26A1 0.626825 20B2 0.664881 27A1 0.728020 6A2 0.742274 10B1 0.750821 21B2 0.777469 22B2 0.786147 7A2 0.793954 28A1 0.795404 11B1 0.856963 29A1 0.906086 30A1 1.102043 23B2 1.120625 8A2 1.234859 31A1 1.247544 32A1 1.276320 12B1 1.311262 24B2 1.312639 13B1 1.370009 25B2 1.385929 33A1 1.499881 9A2 1.562929 26B2 1.675328 34A1 1.675904 14B1 1.762536 10A2 1.777158 15B1 1.789386 35A1 1.811557 27B2 1.870813 11A2 1.967842 28B2 2.020486 36A1 2.050518 16B1 2.059986 37A1 2.060614 38A1 2.107256 29B2 2.123898 30B2 2.143058 39A1 2.170661 31B2 2.211578 32B2 2.308346 40A1 2.353823 41A1 2.375790 17B1 2.478685 12A2 2.493060 33B2 2.509274 18B1 2.626631 42A1 2.653759 13A2 2.710425 34B2 2.751159 43A1 2.919660 35B2 3.047327 44A1 3.147081 36B2 3.166698 45A1 3.380729 37B2 3.430456 46A1 3.745025 Final Occupation by Irrep: A1 A2 B1 B2 DOCC [ 6, 1, 1, 4 ] Energy converged. @RHF Final Energy: -149.49383420303445 => Energetics <= Nuclear Repulsion Energy = 80.0312540324388522 One-Electron Energy = -353.9467699377668737 Two-Electron Energy = 124.4216817022935402 Total Energy = -149.4938342030344529 Properties will be evaluated at 0.000000, 0.000000, 0.000000 Bohr Properties computed using the SCF density matrix Nuclear Dipole Moment: (a.u.) X: 0.0000 Y: -0.0000 Z: -0.1092 Electronic Dipole Moment: (a.u.) X: 0.0000 Y: 0.0000 Z: 0.1081 Dipole Moment: (a.u.) X: 0.0000 Y: -0.0000 Z: -0.0010 Total: 0.0010 Dipole Moment: (Debye) X: 0.0000 Y: -0.0000 Z: -0.0026 Total: 0.0026 *** tstop() called on ccp04 at Mon Jan 14 17:36:25 2019 Module time: user time = 18.54 seconds = 0.31 minutes system time = 0.12 seconds = 0.00 minutes total time = 19 seconds = 0.32 minutes Total time: user time = 18.54 seconds = 0.31 minutes system time = 0.12 seconds = 0.00 minutes total time = 19 seconds = 0.32 minutes MINTS: Wrapper to libmints. by Justin Turney Calculation information: Number of threads: 1 Number of atoms: 8 Number of AO shells: 52 Number of SO shells: 33 Number of primitives: 110 Number of atomic orbitals: 120 Number of basis functions: 114 Number of irreps: 4 Integral cutoff 0.00e+00 Number of functions per irrep: [ 46 13 18 37 ] OEINTS: Overlap, kinetic, potential, dipole, and quadrupole integrals stored in file 35. Computing two-electron integrals...done Computed 5604508 non-zero two-electron integrals. Stored in file 33. *** tstart() called on ccp04 *** at Mon Jan 14 17:36:26 2019 Wfn Parameters: -------------------- Wavefunction = CC3 Number of irreps = 4 Number of MOs = 114 Number of active MOs = 111 AO-Basis = NONE Semicanonical = false Reference = RHF Print Level = 1 IRREP # MOs # FZDC # DOCC # SOCC # VIRT # FZVR ----- ----- ------ ------ ------ ------ ------ A1 46 2 4 0 40 0 A2 13 0 1 0 12 0 B1 18 0 1 0 17 0 B2 37 1 3 0 33 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 = -154.94050633257774 Size of irrep 0 of integrals: 9.747 (MW) / 77.975 (MB) Size of irrep 1 of integrals: 4.335 (MW) / 34.678 (MB) Size of irrep 2 of integrals: 4.631 (MW) / 37.049 (MB) Size of irrep 3 of integrals: 9.290 (MW) / 74.322 (MB) Total: 28.003 (MW) / 224.024 (MB) Size of irrep 0 of integrals: 0.899 (MW) / 7.193 (MB) Size of irrep 1 of integrals: 0.358 (MW) / 2.865 (MB) Size of irrep 2 of integrals: 0.381 (MW) / 3.047 (MB) Size of irrep 3 of integrals: 0.856 (MW) / 6.852 (MB) Total: 2.495 (MW) / 19.957 (MB) Size of irrep 0 of tijab amplitudes: 0.084 (MW) / 0.674 (MB) Size of irrep 1 of tijab amplitudes: 0.029 (MW) / 0.233 (MB) Size of irrep 2 of tijab amplitudes: 0.030 (MW) / 0.241 (MB) Size of irrep 3 of tijab amplitudes: 0.079 (MW) / 0.634 (MB) Total: 0.223 (MW) / 1.783 (MB) Nuclear Rep. energy = 80.03125403243885 SCF energy = -149.49383420303445 One-electron energy = -130.62080529163734 Two-electron energy = 56.03622338663193 Reference energy = -149.49383420514431 *** tstop() called on ccp04 at Mon Jan 14 17:36:30 2019 Module time: user time = 2.13 seconds = 0.04 minutes system time = 1.20 seconds = 0.02 minutes total time = 4 seconds = 0.07 minutes Total time: user time = 21.92 seconds = 0.37 minutes system time = 1.42 seconds = 0.02 minutes total time = 24 seconds = 0.40 minutes *** tstart() called on ccp04 *** at Mon Jan 14 17:36:30 2019 ************************** * * * CCENERGY * * * ************************** Nuclear Rep. energy (wfn) = 80.031254032438852 SCF energy (wfn) = -149.493834203034453 Reference energy (file100) = -149.493834205144310 Input parameters: ----------------- Wave function = CC3 Reference wfn = RHF Brueckner = No Memory (Mbytes) = 38000.0 Maxiter = 50 R_Convergence = 1.0e-07 E_Convergence = 1.0e-06 Restart = Yes DIIS = Yes AO Basis = NONE ABCD = NEW Cache Level = 2 Cache Type = LOW Print Level = 1 Num. of threads = 1 # 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 -0.4775485780788910 Solving CC Amplitude Equations ------------------------------ Iter Energy RMS T1Diag D1Diag New D1Diag D2Diag ---- --------------------- --------- ---------- ---------- ---------- -------- 0 -0.477548578078839 0.000e+00 0.000000 0.000000 0.000000 0.140162 1 -0.508522882458216 6.056e-02 0.008411 0.030289 0.030289 0.152723 2 -0.522346054896232 2.294e-02 0.011263 0.041500 0.041500 0.166235 3 -0.523965578734448 8.536e-03 0.013242 0.049969 0.049969 0.170969 4 -0.523968729239071 3.136e-03 0.014006 0.053454 0.053454 0.173696 5 -0.524006896773845 8.107e-04 0.014212 0.054441 0.054441 0.174193 6 -0.523990126262204 2.046e-04 0.014230 0.054537 0.054537 0.174210 7 -0.523989238900047 6.267e-05 0.014236 0.054563 0.054563 0.174216 8 -0.523989516244163 1.777e-05 0.014237 0.054568 0.054568 0.174217 9 -0.523989040815520 4.984e-06 0.014237 0.054566 0.054566 0.174217 10 -0.523989172028241 1.448e-06 0.014236 0.054566 0.054566 0.174217 11 -0.523989225083877 3.800e-07 0.014236 0.054566 0.054566 0.174217 12 -0.523989254903648 1.267e-07 0.014236 0.054566 0.054566 0.174217 13 -0.523989256255141 2.826e-08 0.014236 0.054566 0.054566 0.174217 Iterations converged. Largest TIA Amplitudes: 5 52 0.0471662695 5 54 0.0187882905 5 57 0.0113590485 5 53 -0.0110031030 5 61 0.0093259244 4 46 0.0090164581 5 62 0.0048193546 3 0 -0.0047390910 2 29 0.0044675247 7 92 -0.0043550443 Largest TIjAb Amplitudes: 4 4 52 52 -0.0666369682 5 5 52 52 -0.0530788672 4 4 52 54 -0.0366044396 4 4 54 52 -0.0366044396 4 4 54 54 -0.0220397200 5 5 52 54 -0.0210183840 5 5 54 52 -0.0210183840 4 4 52 57 -0.0196543661 4 4 57 52 -0.0196543661 5 5 52 53 0.0171368026 SCF energy (wfn) = -149.493834203034453 Reference energy (file100) = -149.493834205144310 Opposite-spin MP2 correlation energy = -0.359618134576273 Same-spin MP2 correlation energy = -0.117930443502566 MP2 correlation energy = -0.477548578078891 * MP2 total energy = -149.971382783223191 CC3 correlation energy = -0.523989256255141 * CC3 total energy = -150.017823461399445 *** tstop() called on ccp04 at Mon Jan 14 17:39:34 2019 Module time: user time = 154.24 seconds = 2.57 minutes system time = 29.00 seconds = 0.48 minutes total time = 184 seconds = 3.07 minutes Total time: user time = 176.16 seconds = 2.94 minutes system time = 30.42 seconds = 0.51 minutes total time = 208 seconds = 3.47 minutes *** tstart() called on ccp04 *** at Mon Jan 14 17:39:34 2019 ************************** * * * CCHBAR * * * ************************** Dots of (HeT1)c in names "CC3 Wxxx" in CC3_HET1 = 7.5031536598 = 1.2894812891 = 15.2393441217 = 1.3134984537 = 1.3134984537 = 1.3911111100 = 90.7029337765 = 7.6306864617 *** tstop() called on ccp04 at Mon Jan 14 17:39:34 2019 Module time: user time = 0.44 seconds = 0.01 minutes system time = 0.38 seconds = 0.01 minutes total time = 0 seconds = 0.00 minutes Total time: user time = 176.60 seconds = 2.94 minutes system time = 30.80 seconds = 0.51 minutes total time = 208 seconds = 3.47 minutes *** tstart() called on ccp04 *** at Mon Jan 14 17:39:34 2019 ********************************************************** * CCEOM: An Equation of Motion Coupled Cluster Program * ********************************************************** Nuclear Rep. energy (wfn) = 80.031254032438852 SCF energy (wfn) = -149.493834203034453 Reference energy (file100) = -149.493834205144310 CC3 energy (file100) = -0.523989256255141 Input parameters: ----------------- Reference wfn = RHF Reference EOM wfn= RHF Memory (Mbytes) = 38000.0 ABCD = NEW Cache Level = 2 Cache Type = LRU T3 Ws incore = No Num. of threads = 1 Local CC = No CCEOM parameters: ----------------- States sought per irrep = A1 0, A2 0, B1 1, B2 0, Max. number of iterations = 80 Vectors stored per root = 12 Print HbarSS iterations? = 0 Excitation range for HBarSS = 2 Eigenvalue tolerance = 1.0e-06 Eigenvalue toleranceSS = 1.0e-06 Residual vector tolerance = 1.0e-06 Residual vector toleranceSS = 1.0e-06 Complex tolerance = 1.0e-12 Root for properties = 1 Sym of state for properties = B1 Guess vectors taken from = SINGLES Restart EOM CC3 = NO Collapse with last vector = YES Symmetry of ground state: A1 Symmetry of excited state: B1 Symmetry of right eigenvector: B1 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 0.4596738612 4.60e-01 4.19e-01 N Iter=2 L=2 Root EOM Energy Delta E Res. Norm Conv? 1 0.3534324242 -1.06e-01 7.20e-02 N Iter=3 L=3 Root EOM Energy Delta E Res. Norm Conv? 1 0.3496687709 -3.76e-03 3.88e-02 N Iter=4 L=4 Root EOM Energy Delta E Res. Norm Conv? 1 0.3486520962 -1.02e-03 2.08e-02 N Iter=5 L=5 Root EOM Energy Delta E Res. Norm Conv? 1 0.3481853058 -4.67e-04 1.39e-02 N Iter=6 L=6 Root EOM Energy Delta E Res. Norm Conv? 1 0.3479517829 -2.34e-04 6.82e-03 N Iter=7 L=7 Root EOM Energy Delta E Res. Norm Conv? 1 0.3479090800 -4.27e-05 2.95e-03 N Iter=8 L=8 Root EOM Energy Delta E Res. Norm Conv? 1 0.3479116851 2.61e-06 1.74e-03 N Iter=9 L=9 Root EOM Energy Delta E Res. Norm Conv? 1 0.3479070152 -4.67e-06 1.12e-03 N Iter=10 L=10 Root EOM Energy Delta E Res. Norm Conv? 1 0.3479067605 -2.55e-07 8.53e-04 N Iter=11 L=11 Root EOM Energy Delta E Res. Norm Conv? 1 0.3479067736 1.30e-08 5.47e-04 N Iter=12 L=12 Root EOM Energy Delta E Res. Norm Conv? 1 0.3479062646 -5.09e-07 2.87e-04 N Iter=13 L=2 Root EOM Energy Delta E Res. Norm Conv? 1 0.3479062646 6.11e-16 2.87e-04 N Iter=14 L=3 Root EOM Energy Delta E Res. Norm Conv? 1 0.3479056759 -5.89e-07 1.35e-04 N Iter=15 L=4 Root EOM Energy Delta E Res. Norm Conv? 1 0.3479060653 3.89e-07 7.69e-05 N Iter=16 L=5 Root EOM Energy Delta E Res. Norm Conv? 1 0.3479060792 1.40e-08 5.23e-05 N Iter=17 L=6 Root EOM Energy Delta E Res. Norm Conv? 1 0.3479060378 -4.14e-08 3.78e-05 N Iter=18 L=7 Root EOM Energy Delta E Res. Norm Conv? 1 0.3479060596 2.18e-08 2.48e-05 N Iter=19 L=8 Root EOM Energy Delta E Res. Norm Conv? 1 0.3479060435 -1.61e-08 1.52e-05 N Iter=20 L=9 Root EOM Energy Delta E Res. Norm Conv? 1 0.3479060373 -6.24e-09 9.14e-06 N Iter=21 L=10 Root EOM Energy Delta E Res. Norm Conv? 1 0.3479060332 -4.10e-09 5.43e-06 N Iter=22 L=11 Root EOM Energy Delta E Res. Norm Conv? 1 0.3479060264 -6.72e-09 2.90e-06 N Iter=23 L=12 Root EOM Energy Delta E Res. Norm Conv? 1 0.3479060335 7.06e-09 1.42e-06 N Iter=24 L=2 Root EOM Energy Delta E Res. Norm Conv? 1 0.3479060335 7.65e-14 1.42e-06 N Iter=25 L=3 Root EOM Energy Delta E Res. Norm Conv? 1 0.3479060366 3.14e-09 6.46e-07 Y Completed EOM_CCSD Collapsing to only 1 vector(s). Copying root 1 to CC3_MISC file. Setting initial CC3 eigenvalue to 0.3479060366 Iter=1 L=1 Root EOM Energy Delta E Res. Norm Conv? 1 0.3420540643 -5.85e-03 4.75e-02 N Iter=2 L=2 Root EOM Energy Delta E Res. Norm Conv? 1 0.3402376200 -1.82e-03 1.59e-02 N Iter=3 L=3 Root EOM Energy Delta E Res. Norm Conv? 1 0.3401255666 -1.12e-04 8.07e-03 N Iter=4 L=4 Root EOM Energy Delta E Res. Norm Conv? 1 0.3399384042 -1.87e-04 4.55e-03 N Iter=5 L=5 Root EOM Energy Delta E Res. Norm Conv? 1 0.3398602896 -7.81e-05 3.15e-03 N Iter=6 L=6 Root EOM Energy Delta E Res. Norm Conv? 1 0.3398834519 2.32e-05 1.59e-03 N Iter=7 L=7 Root EOM Energy Delta E Res. Norm Conv? 1 0.3398979126 1.45e-05 7.58e-04 N Iter=8 L=8 Root EOM Energy Delta E Res. Norm Conv? 1 0.3398979078 -4.75e-09 4.02e-04 N Iter=9 L=9 Root EOM Energy Delta E Res. Norm Conv? 1 0.3398961565 -1.75e-06 2.22e-04 N Iter=10 L=10 Root EOM Energy Delta E Res. Norm Conv? 1 0.3398948528 -1.30e-06 1.42e-04 N Collapsing to 2 vector(s). Change in CC3 energy from last iterated value -0.0080111838 Iter=11 L=2 Root EOM Energy Delta E Res. Norm Conv? 1 0.3399132538 1.84e-05 2.03e-04 N Iter=12 L=3 Root EOM Energy Delta E Res. Norm Conv? 1 0.3399118525 -1.40e-06 1.05e-04 N Iter=13 L=4 Root EOM Energy Delta E Res. Norm Conv? 1 0.3399107161 -1.14e-06 8.70e-05 N Iter=14 L=5 Root EOM Energy Delta E Res. Norm Conv? 1 0.3399122047 1.49e-06 4.13e-05 N Iter=15 L=6 Root EOM Energy Delta E Res. Norm Conv? 1 0.3399123924 1.88e-07 1.87e-05 N Iter=16 L=7 Root EOM Energy Delta E Res. Norm Conv? 1 0.3399122204 -1.72e-07 7.79e-06 N Iter=17 L=8 Root EOM Energy Delta E Res. Norm Conv? 1 0.3399121529 -6.75e-08 3.71e-06 N Iter=18 L=9 Root EOM Energy Delta E Res. Norm Conv? 1 0.3399121501 -2.78e-09 1.90e-06 N Iter=19 L=10 Root EOM Energy Delta E Res. Norm Conv? 1 0.3399121563 6.11e-09 1.02e-06 N Collapsing to 2 vector(s). Change in CC3 energy from last iterated value 0.0000173034 Iter=20 L=2 Root EOM Energy Delta E Res. Norm Conv? 1 0.3399121105 -4.57e-08 1.04e-06 N Iter=21 L=3 Root EOM Energy Delta E Res. Norm Conv? 1 0.3399121186 8.07e-09 7.73e-07 Y Collapsing to only 1 vector(s). Change in CC3 energy from last iterated value -0.0000000376 Procedure converged for 1 root(s). Energy written to CC_INFO:Etot -149.6779113428 States per irrep written to CC_INFO. EOM CC3 R0 for root 0 = 0.00000000000 Final Energetic Summary for Converged Roots of Irrep B1 Excitation Energy Total Energy (eV) (cm^-1) (au) (au) EOM State 1 9.249 74602.1 0.3399121186 -149.677911342786 Largest components of excited wave function #1: RIA (libdpd indices) : (cscf notation) 0 > 0 : 1a2 > 5b2 : 0.5710727132 0 > 2 : 1a2 > 7b2 : 0.2561458756 0 > 3 : 1a2 > 8b2 : 0.1610143707 0 > 5 : 1a2 > 10b2 : 0.1211922586 0 > 0 : 1b1 > 7a1 : -0.0736469904 RIjAb (libdpd indices) : (cscf notation) 0 0 > 0 0 : 1a2 1b1 > 2b1 5b2 : -0.0713884761 0 0 > 0 0 : 1b1 1a2 > 5b2 2b1 : -0.0713884761 0 0 > 2 0 : 1a2 1b1 > 4b1 5b2 : -0.0367227386 0 0 > 0 2 : 1b1 1a2 > 5b2 4b1 : -0.0367227386 0 0 > 0 0 : 1a2 1b1 > 5b2 2b1 : -0.0318180551 Putting into environment energy for root of R irrep 3 and root 1. Putting into environment CURRENT ENERGY: -149.6779113428 Total # of sigma evaluations: 46 *** tstop() called on ccp04 at Mon Jan 14 17:54:54 2019 Module time: user time = 775.82 seconds = 12.93 minutes system time = 142.94 seconds = 2.38 minutes total time = 920 seconds = 15.33 minutes Total time: user time = 952.42 seconds = 15.87 minutes system time = 173.74 seconds = 2.90 minutes total time = 1128 seconds = 18.80 minutes *** Psi4 exiting successfully. Buy a developer a beer!