Scratch directory: /tmp/ *** tstart() called on MBP-de-Bruno *** at Thu May 7 10:48:53 2020 => Loading Basis Set <= Name: CC-PVDZ Role: ORBITAL Keyword: BASIS atoms 1, 4 entry C line 138 file /Users/bsenjean/Git_repositories/psi4/objdir/stage/share/psi4/basis/cc-pvdz.gbs atoms 2-3, 5-6 entry H line 22 file /Users/bsenjean/Git_repositories/psi4/objdir/stage/share/psi4/basis/cc-pvdz.gbs --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel G. A. Smith RHF Reference 1 Threads, 1907 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: c1 Full point group: D2d Geometry (in Angstrom), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- C -0.000000000000 -0.667000000000 -0.000000000000 12.000000000000 H -0.000000000000 -1.239192609319 0.930085812084 1.007825032230 H -0.000000000000 -1.239192609319 -0.930085812084 1.007825032230 C -0.000000000000 0.667000000000 -0.000000000000 12.000000000000 H 0.930085812084 1.239192609319 -0.000000000000 1.007825032230 H -0.930085812084 1.239192609319 -0.000000000000 1.007825032230 Running in c1 symmetry. Rotational constants: A = 4.83399 B = 0.90577 C = 0.90577 [cm^-1] Rotational constants: A = 144919.23335 B = 27154.19682 C = 27154.19682 [MHz] Nuclear repulsion = 33.222141129726545 Charge = 0 Multiplicity = 1 Electrons = 16 Nalpha = 8 Nbeta = 8 ==> Algorithm <== SCF Algorithm Type is PK. 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: CC-PVDZ Blend: CC-PVDZ Number of shells: 24 Number of basis function: 48 Number of Cartesian functions: 50 Spherical Harmonics?: true Max angular momentum: 2 ==> Integral Setup <== Using in-core PK algorithm. Calculation information: Number of atoms: 6 Number of AO shells: 24 Number of primitives: 64 Number of atomic orbitals: 50 Number of basis functions: 48 Integral cutoff 1.00e-12 Number of threads: 1 Performing in-core PK Using 1384152 doubles for integral storage. We computed 45150 shell quartets total. Whereas there are 45150 unique shell quartets. ==> DiskJK: Disk-Based J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: No Memory [MiB]: 1430 Schwarz Cutoff: 1E-12 OpenMP threads: 1 Minimum eigenvalue in the overlap matrix is 5.0252157341E-03. Reciprocal condition number of the overlap matrix is 1.0658918893E-03. Using symmetric orthogonalization. ==> Pre-Iterations <== SCF Guess: Superposition of Atomic Densities via on-the-fly atomic UHF (no occupation information). ------------------------- Irrep Nso Nmo ------------------------- A 48 48 ------------------------- Total 48 48 ------------------------- ==> Iterations <== Total Energy Delta E RMS |[F,P]| @RHF iter SAD: -77.30550479714816 -7.73055e+01 0.00000e+00 @RHF iter 1: -77.74418230145220 -4.38678e-01 8.17721e-03 DIIS @RHF iter 2: -77.81541348548177 -7.12312e-02 3.52515e-03 DIIS @RHF iter 3: -77.83204987688015 -1.66364e-02 6.54944e-04 DIIS @RHF iter 4: -77.83356684719269 -1.51697e-03 2.10285e-04 DIIS @RHF iter 5: -77.83397007257190 -4.03225e-04 1.60560e-04 DIIS @RHF iter 6: -77.83440371334591 -4.33641e-04 1.73365e-04 DIIS @RHF iter 7: -77.83366143385925 7.42279e-04 1.05260e-04 DIIS @RHF iter 8: -77.83333339204918 3.28042e-04 5.09395e-05 DIIS @RHF iter 9: -77.83333673115402 -3.33910e-06 8.54597e-06 DIIS @RHF iter 10: -77.83333693437761 -2.03224e-07 1.44834e-06 DIIS @RHF iter 11: -77.83333693295306 1.42455e-09 6.28588e-07 DIIS @RHF iter 12: -77.83333693302721 -7.41522e-11 1.43026e-07 DIIS @RHF iter 13: -77.83333693304675 -1.95399e-11 8.74578e-09 DIIS Energy and wave function converged. ==> Post-Iterations <== Orbital Energies [Eh] --------------------- Doubly Occupied: 1A -11.370577 2A -11.118375 3A -1.046470 4A -0.799637 5A -0.657013 6A -0.574847 7A -0.525802 8A -0.224456 Virtual: 9A 0.021852 10A 0.185789 11A 0.237430 12A 0.245502 13A 0.291955 14A 0.430187 15A 0.582890 16A 0.687214 17A 0.707246 18A 0.748445 19A 0.778303 20A 0.793040 21A 0.801412 22A 0.854774 23A 0.929599 24A 0.947676 25A 1.055301 26A 1.106872 27A 1.194440 28A 1.299828 29A 1.562549 30A 1.624512 31A 1.636110 32A 1.691619 33A 1.770102 34A 1.811224 35A 1.904694 36A 1.951287 37A 1.964622 38A 1.978475 39A 2.135632 40A 2.356722 41A 2.372557 42A 2.396272 43A 2.472859 44A 2.641773 45A 2.757624 46A 2.900243 47A 2.900277 48A 2.975362 Final Occupation by Irrep: A DOCC [ 8 ] @RHF Final Energy: -77.83333693304675 => Energetics <= Nuclear Repulsion Energy = 33.2221411297265448 One-Electron Energy = -169.4766027429973008 Two-Electron Energy = 58.4211246802240112 Total Energy = -77.8333369330467519 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: 0.0000 Y: 0.0000 Z: -0.0000 Electronic Dipole Moment: [e a0] X: -0.0000 Y: -1.1270 Z: 0.0000 Dipole Moment: [e a0] X: -0.0000 Y: -1.1270 Z: 0.0000 Total: 1.1270 Dipole Moment: [D] X: -0.0000 Y: -2.8647 Z: 0.0000 Total: 2.8647 *** tstop() called on MBP-de-Bruno at Thu May 7 10:48:54 2020 Module time: user time = 0.55 seconds = 0.01 minutes system time = 0.01 seconds = 0.00 minutes total time = 1 seconds = 0.02 minutes Total time: user time = 19.79 seconds = 0.33 minutes system time = 4.39 seconds = 0.07 minutes total time = 907 seconds = 15.12 minutes MINTS: Wrapper to libmints. by Justin Turney Calculation information: Number of threads: 1 Number of atoms: 6 Number of AO shells: 24 Number of SO shells: 24 Number of primitives: 64 Number of atomic orbitals: 50 Number of basis functions: 48 Number of irreps: 1 Integral cutoff 1.00e-12 Number of functions per irrep: [ 48 ] OEINTS: Overlap, kinetic, potential, dipole, and quadrupole integrals stored in file 35. Computing two-electron integrals...done Computed 447390 non-zero two-electron integrals. Stored in file 33. MINTS: Wrapper to libmints. by Justin Turney Calculation information: Number of threads: 1 Number of atoms: 6 Number of AO shells: 24 Number of SO shells: 24 Number of primitives: 64 Number of atomic orbitals: 50 Number of basis functions: 48 Number of irreps: 1 Integral cutoff 1.00e-12 Number of functions per irrep: [ 48 ] OEINTS: Overlap, kinetic, potential, dipole, and quadrupole integrals stored in file 35. Computing two-electron integrals...done Computed 447390 non-zero two-electron integrals. Stored in file 33. --------------------------------------------------------- Multi-Configurational Self-Consistent Field (a 'D E T C I' module) Daniel G. A. Smith, C. David Sherrill, and Matt L. Leininger --------------------------------------------------------- ==> Parameters <== EX LEVEL = 2 H0 BLOCKSIZE = 1000 VAL EX LEVEL = 0 H0 GUESS SIZE = 1000 H0COUPLINGSIZE = 0 H0 COUPLING = NO MAXITER = 12 NUM PRINT = 20 NUM ROOTS = 2 ICORE = 1 PRINT LVL = 1 FCI = YES R CONV = 1.00e-07 MIXED = YES E CONV = 1.00e-06 MIXED4 = YES R4S = NO REPL OTF = NO DIAG METHOD = SEM FOLLOW ROOT = 0 PRECONDITIONER = DAVIDSON UPDATE = DAVIDSON S = 0.0000 Ms0 = YES GUESS VECTOR = H0BLOCK OPENTYPE = NONE COLLAPSE SIZE = 1 HD AVG = EVANGELISTI MAX NUM VECS = 26 REF SYM = AUTO IOPEN = NO EX ALLOW = 1 1 STATE AVERAGE = 0(0.50) 1(0.50) ==> CI Orbital and Space information <== ------------------------------------ Space Total A ------------------------------------ Nso 48 48 Nmo 48 48 Ndocc 8 8 Nsocc 0 0 ------------------------------------ MCSCF Spaces ------------------------------------ Frozen DOCC 2 2 Restricted DOCC 5 5 Active 2 2 Restricted UOCC 39 39 Frozen UOCC 0 0 ------------------------------------ ==> Setting up CI strings <== There are 2 alpha and 2 beta strings The CI space requires 4 (4.00E+00) determinants and 1 blocks ==> Setting up MCSCF integrals <== Using in-core PK algorithm. Calculation information: Number of atoms: 6 Number of AO shells: 24 Number of primitives: 64 Number of atomic orbitals: 50 Number of basis functions: 48 Integral cutoff 1.00e-12 Number of threads: 1 Performing in-core PK Using 1384152 doubles for integral storage. We computed 45150 shell quartets total. Whereas there are 45150 unique shell quartets. ==> DiskJK: Disk-Based J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: No Memory [MiB]: 1525 Schwarz Cutoff: 1E-12 OpenMP threads: 1 ==> Starting MCSCF iterations <== Iter Total Energy Delta E Orb RMS CI RMS NCI NORB (sem_iter): H0block_->H0b_diag[1][0] - H0block_->H0b_diag[2][0] = 0.707107 - -0.707107 = 1.414214 > 1.0E-8 @MCSCF 1: -77.861501060194 -2.8164e-02 2.21e-02 1.81e-08 1 1 Initial CI @MCSCF 2: -77.872305651568 -1.0805e-02 8.21e-03 3.57e-12 1 1 TS @MCSCF 3: -77.874035443829 -1.7298e-03 3.78e-03 3.61e-12 1 1 TS @MCSCF 4: -77.874325230458 -2.8979e-04 1.41e-03 3.61e-12 1 1 TS @MCSCF 5: -77.874375199956 -4.9969e-05 6.43e-04 3.62e-12 1 1 TS @MCSCF 6: -77.874383967738 -8.7678e-06 2.44e-04 3.62e-12 1 1 TS @MCSCF 7: -77.874385534104 -1.5664e-06 1.10e-04 3.62e-12 1 1 TS @MCSCF 8: -77.874385820187 -2.8608e-07 4.29e-05 3.63e-12 1 1 TS @MCSCF 9: -77.874385873884 -5.3697e-08 1.91e-05 3.65e-12 1 1 TS @MCSCF 10: -77.874385884300 -1.0416e-08 7.72e-06 3.72e-12 1 1 TS @MCSCF has converged! @MCSCF Final Energy: -77.874385884299841 Computing CI Semicanonical Orbitals ==> Energetics <== SCF energy = -77.833336933046752 Total MCSCF energy = -77.874385884299841 ==> MCSCF root 0 information <== MCSCF Root 0 energy = -77.927648898875447 Active Space Natural occupation numbers: A 1.000000 A 1.000000 The 4 most important determinants: * 1 0.707107 ( 0, 1) 8AA 9AB * 2 0.707107 ( 1, 0) 8AB 9AA * 3 0.000000 ( 0, 0) 8AX * 4 -0.000000 ( 1, 1) 9AX ==> MCSCF root 1 information <== MCSCF Root 1 energy = -77.821122869724235 Active Space Natural occupation numbers: A 1.998715 A 0.001285 The 4 most important determinants: * 1 -0.999679 ( 0, 0) 8AX * 2 0.025344 ( 1, 1) 9AX * 3 0.000000 ( 1, 0) 8AB 9AA * 4 0.000000 ( 0, 1) 8AA 9AB Properties will be evaluated at 0.000000, 0.000000, 0.000000 [a0] Properties computed using the CASSCF density matrix Nuclear Dipole Moment: [e a0] X: 0.0000 Y: 0.0000 Z: -0.0000 Electronic Dipole Moment: [e a0] X: 0.0000 Y: -0.5931 Z: 0.0000 Dipole Moment: [e a0] X: 0.0000 Y: -0.5931 Z: 0.0000 Total: 0.5931 Dipole Moment: [D] X: 0.0000 Y: -1.5076 Z: 0.0000 Total: 1.5076