----------------------------------------------------------------------- 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 03:56PM Process ID: 9817 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 basis bfd-da 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 ccp07 *** at Mon Jan 14 15:56:21 2019 => Loading Basis Set <= Name: BFD-DA Role: ORBITAL Keyword: BASIS atoms 1-5 entry H line 13 (ECP: line 124) file /home/dash/psi4conda/share/psi4/basis/bfd-da.gbs atoms 6 entry C line 25 (ECP: line 131) file /home/dash/psi4conda/share/psi4/basis/bfd-da.gbs atoms 7-8 entry N line 57 (ECP: line 141) file /home/dash/psi4conda/share/psi4/basis/bfd-da.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 = 46.913197643674586 Charge = 1 Multiplicity = 1 Electrons = 18 Nalpha = 9 Nbeta = 9 ==> 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: BFD-DA Blend: BFD-DA Number of shells: 41 Number of basis function: 81 Number of Cartesian functions: 84 Spherical Harmonics?: true Max angular momentum: 2 Core potential: BFD-DA Number of shells: 11 Number of ECP primitives: 27 Number of ECP core electrons: 6 Max angular momentum: 1 ==> Pre-Iterations <== ------------------------------------------------------- Irrep Nso Nmo Nalpha Nbeta Ndocc Nsocc ------------------------------------------------------- A1 34 34 0 0 0 0 A2 8 8 0 0 0 0 B1 12 12 0 0 0 0 B2 27 27 0 0 0 0 ------------------------------------------------------- Total 81 81 9 9 9 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: 1108 Minimum eigenvalue in the overlap matrix is 3.3526864386E-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: -15.73933030889125 -1.57393e+01 1.03504e-01 @RHF iter 1: -26.58261722301074 -1.08433e+01 2.98351e-02 @RHF iter 2: -27.71858520316587 -1.13597e+00 1.37617e-02 DIIS @RHF iter 3: -27.88133083379832 -1.62746e-01 1.32170e-03 DIIS @RHF iter 4: -27.88426469440912 -2.93386e-03 3.01854e-04 DIIS @RHF iter 5: -27.88452706452239 -2.62370e-04 8.46174e-05 DIIS @RHF iter 6: -27.88455159271057 -2.45282e-05 2.84158e-05 DIIS @RHF iter 7: -27.88455434812113 -2.75541e-06 8.58099e-06 DIIS @RHF iter 8: -27.88455481951485 -4.71394e-07 2.01525e-06 DIIS @RHF iter 9: -27.88455484274463 -2.32298e-08 2.81491e-07 DIIS @RHF iter 10: -27.88455484307828 -3.33650e-10 4.92448e-08 DIIS @RHF iter 11: -27.88455484308504 -6.76792e-12 7.33914e-09 DIIS ==> Post-Iterations <== Orbital Energies (a.u.) ----------------------- Doubly Occupied: 1A1 -2.824253 1B2 -2.759456 2A1 -1.994230 3A1 -1.011268 2B2 -0.924800 3B2 -0.828418 4A1 -0.807928 1B1 -0.718143 5A1 -0.560880 Virtual: 1A2 -0.295298 4B2 -0.165932 6A1 -0.143165 7A1 -0.082314 2B1 -0.060625 8A1 -0.055090 3B1 -0.055002 5B2 -0.051218 9A1 -0.047007 6B2 -0.040779 10A1 -0.026677 11A1 0.010624 7B2 0.032211 2A2 0.035152 12A1 0.037534 8B2 0.059424 13A1 0.079618 9B2 0.082459 10B2 0.103632 14A1 0.104715 4B1 0.116669 11B2 0.156868 15A1 0.173933 16A1 0.198982 17A1 0.243759 12B2 0.260529 18A1 0.308578 13B2 0.353318 19A1 0.530202 5B1 0.590005 3A2 0.626075 14B2 0.627114 15B2 0.675997 6B1 0.715415 4A2 0.742912 20A1 0.750883 16B2 0.913164 21A1 0.946269 22A1 0.968422 17B2 1.008475 18B2 1.061971 23A1 1.063949 7B1 1.073189 24A1 1.122216 25A1 1.214971 5A2 1.233318 8B1 1.282282 19B2 1.327671 26A1 1.349209 9B1 1.489578 20B2 1.503736 27A1 1.566471 21B2 1.643181 28A1 1.783140 6A2 1.801455 22B2 1.880005 10B1 1.923277 7A2 2.110924 11B1 2.127245 29A1 2.223310 23B2 2.232871 30A1 2.333360 24B2 2.398554 8A2 2.576878 12B1 2.605414 31A1 2.740496 32A1 3.332927 25B2 3.400009 26B2 4.028617 33A1 4.033833 34A1 4.206189 27B2 4.537214 Final Occupation by Irrep: A1 A2 B1 B2 DOCC [ 5, 0, 1, 3 ] Energy converged. @RHF Final Energy: -27.88455484308504 => Energetics <= Nuclear Repulsion Energy = 46.9131976436745859 One-Electron Energy = -124.7367531071779609 Two-Electron Energy = 49.9390006204183265 Total Energy = -27.8845548430850414 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: -0.3692 Electronic Dipole Moment: (a.u.) X: 0.0000 Y: 0.0000 Z: 0.2314 Dipole Moment: (a.u.) X: 0.0000 Y: 0.0000 Z: -0.1378 Total: 0.1378 Dipole Moment: (Debye) X: 0.0000 Y: 0.0000 Z: -0.3502 Total: 0.3502 *** tstop() called on ccp07 at Mon Jan 14 15:56:32 2019 Module time: user time = 10.38 seconds = 0.17 minutes system time = 0.07 seconds = 0.00 minutes total time = 11 seconds = 0.18 minutes Total time: user time = 10.38 seconds = 0.17 minutes system time = 0.07 seconds = 0.00 minutes total time = 11 seconds = 0.18 minutes MINTS: Wrapper to libmints. by Justin Turney Calculation information: Number of threads: 1 Number of atoms: 8 Number of AO shells: 41 Number of SO shells: 26 Number of primitives: 99 Number of atomic orbitals: 84 Number of basis functions: 81 Number of irreps: 4 Integral cutoff 0.00e+00 Number of functions per irrep: [ 34 8 12 27 ] OEINTS: Overlap, kinetic, potential, dipole, and quadrupole integrals stored in file 35. Computing two-electron integrals...done Computed 1471869 non-zero two-electron integrals. Stored in file 33. *** tstart() called on ccp07 *** at Mon Jan 14 15:56:34 2019 Wfn Parameters: -------------------- Wavefunction = CC3 Number of irreps = 4 Number of MOs = 81 Number of active MOs = 81 AO-Basis = NONE Semicanonical = false Reference = RHF Print Level = 1 IRREP # MOs # FZDC # DOCC # SOCC # VIRT # FZVR ----- ----- ------ ------ ------ ------ ------ A1 34 0 5 0 29 0 A2 8 0 0 0 8 0 B1 12 0 1 0 11 0 B2 27 0 3 0 24 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: 2.566 (MW) / 20.531 (MB) Size of irrep 1 of integrals: 0.984 (MW) / 7.873 (MB) Size of irrep 2 of integrals: 1.044 (MW) / 8.356 (MB) Size of irrep 3 of integrals: 2.459 (MW) / 19.669 (MB) Total: 7.054 (MW) / 56.429 (MB) Size of irrep 0 of integrals: 0.365 (MW) / 2.922 (MB) Size of irrep 1 of integrals: 0.096 (MW) / 0.770 (MB) Size of irrep 2 of integrals: 0.110 (MW) / 0.883 (MB) Size of irrep 3 of integrals: 0.337 (MW) / 2.697 (MB) Total: 0.909 (MW) / 7.272 (MB) Size of irrep 0 of tijab amplitudes: 0.056 (MW) / 0.449 (MB) Size of irrep 1 of tijab amplitudes: 0.006 (MW) / 0.048 (MB) Size of irrep 2 of tijab amplitudes: 0.010 (MW) / 0.082 (MB) Size of irrep 3 of tijab amplitudes: 0.047 (MW) / 0.376 (MB) Total: 0.119 (MW) / 0.954 (MB) Nuclear Rep. energy = 46.91319764367459 SCF energy = -27.88455484308504 One-electron energy = -124.73675305843346 Two-electron energy = 49.93900056492012 Reference energy = -27.88455484983876 *** tstop() called on ccp07 at Mon Jan 14 15:56:35 2019 Module time: user time = 0.54 seconds = 0.01 minutes system time = 0.33 seconds = 0.01 minutes total time = 1 seconds = 0.02 minutes Total time: user time = 13.39 seconds = 0.22 minutes system time = 0.42 seconds = 0.01 minutes total time = 14 seconds = 0.23 minutes *** tstart() called on ccp07 *** at Mon Jan 14 15:56:35 2019 ************************** * * * CCENERGY * * * ************************** Nuclear Rep. energy (wfn) = 46.913197643674586 SCF energy (wfn) = -27.884554843085045 Reference energy (file100) = -27.884554849838757 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 -0.3564498877104775 Solving CC Amplitude Equations ------------------------------ Iter Energy RMS T1Diag D1Diag New D1Diag D2Diag ---- --------------------- --------- ---------- ---------- ---------- -------- 0 -0.356449887710431 0.000e+00 0.000000 0.000000 0.000000 0.155281 1 -0.386387280404076 7.283e-02 0.009168 0.024754 0.024754 0.182425 2 -0.400865451315670 3.078e-02 0.012620 0.033421 0.033421 0.206104 3 -0.401823096423649 1.113e-02 0.014578 0.039332 0.039332 0.214256 4 -0.401737910075760 5.377e-03 0.015175 0.041113 0.041113 0.218469 5 -0.401820590317208 3.254e-03 0.015269 0.041449 0.041449 0.219203 6 -0.401810994589950 2.458e-03 0.015230 0.041267 0.041267 0.218958 7 -0.401857120408693 1.393e-03 0.015213 0.041141 0.041141 0.218590 8 -0.401865115071214 4.614e-04 0.015217 0.041166 0.041166 0.218414 9 -0.401859772935699 1.689e-04 0.015216 0.041172 0.041172 0.218369 10 -0.401863116043303 5.984e-05 0.015216 0.041182 0.041182 0.218386 11 -0.401862585557806 2.000e-05 0.015215 0.041182 0.041182 0.218390 12 -0.401862739946861 5.633e-06 0.015215 0.041181 0.041181 0.218392 13 -0.401862457224260 1.762e-06 0.015215 0.041181 0.041181 0.218392 14 -0.401862428350837 6.235e-07 0.015215 0.041181 0.041181 0.218392 15 -0.401862431272314 2.602e-07 0.015215 0.041181 0.041181 0.218392 16 -0.401862436724882 1.040e-07 0.015215 0.041181 0.041181 0.218392 17 -0.401862437739345 3.654e-08 0.015215 0.041181 0.041181 0.218392 Iterations converged. Largest TIA Amplitudes: 8 48 0.0306691333 5 37 -0.0238220823 7 48 0.0224823520 5 39 -0.0212390334 4 0 -0.0133116014 5 40 0.0088162129 2 10 -0.0085085193 8 57 -0.0078109256 2 6 -0.0077309563 2 0 -0.0075076193 Largest TIjAb Amplitudes: 5 5 29 29 -0.1711769613 4 4 29 29 -0.0678799440 4 5 48 29 0.0353997845 5 4 29 48 0.0353997845 5 5 29 30 0.0302266631 5 5 30 29 0.0302266631 7 7 48 48 -0.0290002966 4 4 48 48 -0.0256016478 3 3 48 48 -0.0248405488 4 4 57 57 -0.0204075384 SCF energy (wfn) = -27.884554843085045 Reference energy (file100) = -27.884554849838757 Opposite-spin MP2 correlation energy = -0.273810048325089 Same-spin MP2 correlation energy = -0.082639839385342 MP2 correlation energy = -0.356449887710477 * MP2 total energy = -28.241004737549236 CC3 correlation energy = -0.401862437739345 * CC3 total energy = -28.286417287578100 *** tstop() called on ccp07 at Mon Jan 14 15:57:58 2019 Module time: user time = 69.48 seconds = 1.16 minutes system time = 13.34 seconds = 0.22 minutes total time = 83 seconds = 1.38 minutes Total time: user time = 82.87 seconds = 1.38 minutes system time = 13.76 seconds = 0.23 minutes total time = 97 seconds = 1.62 minutes *** tstart() called on ccp07 *** at Mon Jan 14 15:57:58 2019 ************************** * * * CCHBAR * * * ************************** Dots of (HeT1)c in names "CC3 Wxxx" in CC3_HET1 = 5.8648923067 = 0.9854362746 = 11.9661127896 = 1.0044793538 = 1.0044793538 = 1.1111594922 = 65.4957661690 = 5.9732245073 *** tstop() called on ccp07 at Mon Jan 14 15:57:59 2019 Module time: user time = 0.15 seconds = 0.00 minutes system time = 0.17 seconds = 0.00 minutes total time = 1 seconds = 0.02 minutes Total time: user time = 83.02 seconds = 1.38 minutes system time = 13.93 seconds = 0.23 minutes total time = 98 seconds = 1.63 minutes *** tstart() called on ccp07 *** at Mon Jan 14 15:57:59 2019 ********************************************************** * CCEOM: An Equation of Motion Coupled Cluster Program * ********************************************************** Nuclear Rep. energy (wfn) = 46.913197643674586 SCF energy (wfn) = -27.884554843085045 Reference energy (file100) = -27.884554849838757 CC3 energy (file100) = -0.401862437739345 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 0.3082095834 3.08e-01 4.13e-01 N Iter=2 L=2 Root EOM Energy Delta E Res. Norm Conv? 1 0.2299574140 -7.83e-02 8.43e-02 N Iter=3 L=3 Root EOM Energy Delta E Res. Norm Conv? 1 0.2247611401 -5.20e-03 4.44e-02 N Iter=4 L=4 Root EOM Energy Delta E Res. Norm Conv? 1 0.2222169832 -2.54e-03 4.47e-02 N Iter=5 L=5 Root EOM Energy Delta E Res. Norm Conv? 1 0.2173323823 -4.88e-03 6.54e-02 N Iter=6 L=6 Root EOM Energy Delta E Res. Norm Conv? 1 0.2117219545 -5.61e-03 4.97e-02 N Iter=7 L=7 Root EOM Energy Delta E Res. Norm Conv? 1 0.2095710622 -2.15e-03 3.02e-02 N Iter=8 L=8 Root EOM Energy Delta E Res. Norm Conv? 1 0.2085159202 -1.06e-03 1.79e-02 N Iter=9 L=9 Root EOM Energy Delta E Res. Norm Conv? 1 0.2081072144 -4.09e-04 1.04e-02 N Iter=10 L=10 Root EOM Energy Delta E Res. Norm Conv? 1 0.2079595898 -1.48e-04 4.88e-03 N Iter=11 L=11 Root EOM Energy Delta E Res. Norm Conv? 1 0.2079284499 -3.11e-05 2.03e-03 N Iter=12 L=12 Root EOM Energy Delta E Res. Norm Conv? 1 0.2079248232 -3.63e-06 7.66e-04 N Iter=13 L=2 Root EOM Energy Delta E Res. Norm Conv? 1 0.2079248232 -2.25e-15 7.66e-04 N Iter=14 L=3 Root EOM Energy Delta E Res. Norm Conv? 1 0.2079254441 6.21e-07 3.13e-04 N Iter=15 L=4 Root EOM Energy Delta E Res. Norm Conv? 1 0.2079277427 2.30e-06 2.01e-04 N Iter=16 L=5 Root EOM Energy Delta E Res. Norm Conv? 1 0.2079283111 5.68e-07 1.27e-04 N Iter=17 L=6 Root EOM Energy Delta E Res. Norm Conv? 1 0.2079288050 4.94e-07 5.87e-05 N Iter=18 L=7 Root EOM Energy Delta E Res. Norm Conv? 1 0.2079288863 8.13e-08 2.58e-05 N Iter=19 L=8 Root EOM Energy Delta E Res. Norm Conv? 1 0.2079289163 3.00e-08 1.38e-05 N Iter=20 L=9 Root EOM Energy Delta E Res. Norm Conv? 1 0.2079289007 -1.56e-08 8.86e-06 N Iter=21 L=10 Root EOM Energy Delta E Res. Norm Conv? 1 0.2079288903 -1.03e-08 6.93e-06 N Iter=22 L=11 Root EOM Energy Delta E Res. Norm Conv? 1 0.2079288396 -5.08e-08 4.70e-06 N Iter=23 L=12 Root EOM Energy Delta E Res. Norm Conv? 1 0.2079288265 -1.31e-08 2.97e-06 N Iter=24 L=2 Root EOM Energy Delta E Res. Norm Conv? 1 0.2079288265 5.55e-16 2.97e-06 N Iter=25 L=3 Root EOM Energy Delta E Res. Norm Conv? 1 0.2079288096 -1.68e-08 2.25e-06 N Iter=26 L=4 Root EOM Energy Delta E Res. Norm Conv? 1 0.2079288077 -1.93e-09 1.93e-06 N Iter=27 L=5 Root EOM Energy Delta E Res. Norm Conv? 1 0.2079287933 -1.44e-08 1.22e-06 N Iter=28 L=6 Root EOM Energy Delta E Res. Norm Conv? 1 0.2079287933 1.43e-11 5.58e-07 Y Completed EOM_CCSD Collapsing to only 1 vector(s). Copying root 1 to CC3_MISC file. Setting initial CC3 eigenvalue to 0.2079287933 Iter=1 L=1 Root EOM Energy Delta E Res. Norm Conv? 1 0.1860261318 -2.19e-02 5.64e-02 N Iter=2 L=2 Root EOM Energy Delta E Res. Norm Conv? 1 0.1788002599 -7.23e-03 7.03e-02 N Iter=3 L=3 Root EOM Energy Delta E Res. Norm Conv? 1 0.1685540728 -1.02e-02 8.19e-02 N Iter=4 L=4 Root EOM Energy Delta E Res. Norm Conv? 1 0.1620636595 -6.49e-03 4.14e-02 N Iter=5 L=5 Root EOM Energy Delta E Res. Norm Conv? 1 0.1608252376 -1.24e-03 1.96e-02 N Iter=6 L=6 Root EOM Energy Delta E Res. Norm Conv? 1 0.1605401264 -2.85e-04 1.06e-02 N Iter=7 L=7 Root EOM Energy Delta E Res. Norm Conv? 1 0.1604533261 -8.68e-05 5.33e-03 N Iter=8 L=8 Root EOM Energy Delta E Res. Norm Conv? 1 0.1604194995 -3.38e-05 2.78e-03 N Iter=9 L=9 Root EOM Energy Delta E Res. Norm Conv? 1 0.1604053560 -1.41e-05 1.58e-03 N Iter=10 L=10 Root EOM Energy Delta E Res. Norm Conv? 1 0.1604005731 -4.78e-06 1.39e-03 N Collapsing to 2 vector(s). Change in CC3 energy from last iterated value -0.0475282203 Iter=11 L=2 Root EOM Energy Delta E Res. Norm Conv? 1 0.1613430784 9.43e-04 1.82e-03 N Iter=12 L=3 Root EOM Energy Delta E Res. Norm Conv? 1 0.1613323913 -1.07e-05 1.48e-03 N Iter=13 L=4 Root EOM Energy Delta E Res. Norm Conv? 1 0.1613188892 -1.35e-05 1.44e-03 N Iter=14 L=5 Root EOM Energy Delta E Res. Norm Conv? 1 0.1613253207 6.43e-06 1.07e-03 N Iter=15 L=6 Root EOM Energy Delta E Res. Norm Conv? 1 0.1613263313 1.01e-06 6.92e-04 N Iter=16 L=7 Root EOM Energy Delta E Res. Norm Conv? 1 0.1613255523 -7.79e-07 4.77e-04 N Iter=17 L=8 Root EOM Energy Delta E Res. Norm Conv? 1 0.1613246057 -9.47e-07 2.61e-04 N Iter=18 L=9 Root EOM Energy Delta E Res. Norm Conv? 1 0.1613241963 -4.09e-07 1.81e-04 N Iter=19 L=10 Root EOM Energy Delta E Res. Norm Conv? 1 0.1613240776 -1.19e-07 1.03e-04 N Collapsing to 2 vector(s). Change in CC3 energy from last iterated value 0.0009235046 Iter=20 L=2 Root EOM Energy Delta E Res. Norm Conv? 1 0.1612992321 -2.48e-05 1.30e-04 N Iter=21 L=3 Root EOM Energy Delta E Res. Norm Conv? 1 0.1612991191 -1.13e-07 8.92e-05 N Iter=22 L=4 Root EOM Energy Delta E Res. Norm Conv? 1 0.1612991719 5.28e-08 5.54e-05 N Iter=23 L=5 Root EOM Energy Delta E Res. Norm Conv? 1 0.1612988923 -2.80e-07 2.67e-05 N Iter=24 L=6 Root EOM Energy Delta E Res. Norm Conv? 1 0.1612988378 -5.45e-08 1.33e-05 N Iter=25 L=7 Root EOM Energy Delta E Res. Norm Conv? 1 0.1612988333 -4.49e-09 8.15e-06 N Iter=26 L=8 Root EOM Energy Delta E Res. Norm Conv? 1 0.1612988370 3.70e-09 9.28e-06 N Iter=27 L=9 Root EOM Energy Delta E Res. Norm Conv? 1 0.1612988269 -1.01e-08 7.40e-06 N Iter=28 L=10 Root EOM Energy Delta E Res. Norm Conv? 1 0.1612988247 -2.25e-09 7.13e-06 N Collapsing to 2 vector(s). Change in CC3 energy from last iterated value -0.0000252529 Iter=29 L=2 Root EOM Energy Delta E Res. Norm Conv? 1 0.1612995032 6.79e-07 7.03e-06 N Iter=30 L=3 Root EOM Energy Delta E Res. Norm Conv? 1 0.1612994980 -5.21e-09 3.29e-06 N Iter=31 L=4 Root EOM Energy Delta E Res. Norm Conv? 1 0.1612994978 -2.56e-10 1.70e-06 N Iter=32 L=5 Root EOM Energy Delta E Res. Norm Conv? 1 0.1612995012 3.45e-09 7.90e-07 Y Collapsing to only 1 vector(s). Change in CC3 energy from last iterated value 0.0000006765 Procedure converged for 1 root(s). Energy written to CC_INFO:Etot -28.1251177864 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 4.389 35401.1 0.1612995012 -28.125117786352 Largest components of excited wave function #1: RIA (libdpd indices) : (cscf notation) 2 > 0 : 3b2 > 1a2 : -0.3233962256 4 > 0 : 5a1 > 2b1 : -0.1541695503 4 > 2 : 5a1 > 4b1 : -0.0748681758 4 > 1 : 5a1 > 3b1 : 0.0388788555 1 > 0 : 2b2 > 1a2 : 0.0361564841 RIjAb (libdpd indices) : (cscf notation) 4 0 > 0 0 : 5a1 1b1 > 1a2 1a2 : -0.5445683431 0 4 > 0 0 : 1b1 5a1 > 1a2 1a2 : -0.5445683431 4 4 > 0 0 : 5a1 5a1 > 1a2 4b2 : 0.1992945907 4 4 > 0 0 : 5a1 5a1 > 4b2 1a2 : 0.1992945907 3 0 > 0 0 : 4a1 1b1 > 1a2 1a2 : 0.0538845806 Putting into environment energy for root of R irrep 3 and root 1. Putting into environment CURRENT ENERGY: -28.1251177864 Total # of sigma evaluations: 61 *** tstop() called on ccp07 at Mon Jan 14 16:05:33 2019 Module time: user time = 382.45 seconds = 6.37 minutes system time = 71.80 seconds = 1.20 minutes total time = 454 seconds = 7.57 minutes Total time: user time = 465.47 seconds = 7.76 minutes system time = 85.73 seconds = 1.43 minutes total time = 552 seconds = 9.20 minutes *** Psi4 exiting successfully. Buy a developer a beer!