Threads set to 40 by Python driver. Memory set to 558.794 GiB by Python driver. Scratch directory: /tmp/ *** tstart() called on compute50 *** at Mon Jan 24 18:25:05 2022 => Loading Basis Set <= Name: 6-31G* Role: ORBITAL Keyword: BASIS atoms 1-2 entry O line 145 file /scratch/yc4445/software/psi4/psi4_bin/install/share/psi4/basis/6-31gs.gbs atoms 3-4 entry H line 44 file /scratch/yc4445/software/psi4/psi4_bin/install/share/psi4/basis/6-31gs.gbs --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel G. A. Smith RKS Reference 40 Threads, 572204 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: c1 Full point group: C2 Geometry (in Angstrom), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- O 0.000000000000 0.695000000000 -0.049338363732 15.994914619570 O 0.000000000000 -0.695000000000 -0.049338363732 15.994914619570 H -0.388142000000 0.895249000000 0.783035636268 1.007825032230 H 0.388142000000 -0.895249000000 0.783035636268 1.007825032230 Running in c1 symmetry. Rotational constants: A = 10.61423 B = 0.97044 C = 0.91566 [cm^-1] Rotational constants: A = 318206.51246 B = 29093.19566 C = 27450.82124 [MHz] Nuclear repulsion = 38.253965595186834 Charge = 0 Multiplicity = 1 Electrons = 18 Nalpha = 9 Nbeta = 9 ==> Algorithm <== SCF Algorithm Type is PK. DIIS enabled. MOM disabled. Fractional occupation disabled. Guess Type is SAD. Energy threshold = 1.00e-06 Density threshold = 1.00e-06 Integral threshold = 1.00e-12 ==> Primary Basis <== Basis Set: 6-31G* Blend: 6-31G* Number of shells: 16 Number of basis functions: 34 Number of Cartesian functions: 34 Spherical Harmonics?: false Max angular momentum: 2 ==> DFT Potential <== => LibXC <= Version 5.1.5 S. Lehtola, C. Steigemann, M. J. Oliveira, and M. A. Marques, SoftwareX 7, 1 (2018) (10.1016/j.softx.2017.11.002) => Composite Functional: LRC-WPBEH <= LRC-wPBEh Hyb-GGA Exchange-Correlation Functional M. A. Rohrdanz, K. M. Martins, and J. M. Herbert, J. Chem. Phys. 130, 054112 (2009) (10.1063/1.3073302) Deriv = 1 GGA = TRUE Meta = FALSE Exchange Hybrid = TRUE MP2 Hybrid = FALSE => Exchange Functionals <= 0.8000 HJS screened exchange PBE version [omega = 0.1300] => Exact (HF) Exchange <= 0.8000 HF,LR [omega = 0.1300] 0.2000 HF => Correlation Functionals <= 1.0000 Perdew, Burke & Ernzerhof => LibXC Density Thresholds <== XC_HYB_GGA_XC_LRC_WPBEH: 1.00E-15 => Molecular Quadrature <= Radial Scheme = TREUTLER Pruning Scheme = NONE Nuclear Scheme = TREUTLER BS radius alpha = 1 Pruning alpha = 1 Radial Points = 75 Spherical Points = 302 Total Points = 87240 Total Blocks = 706 Max Points = 256 Max Functions = 34 Weights Tolerance = 1.00E-15 ==> Integral Setup <== Using in-core PK algorithm. Calculation information: Number of atoms: 4 Number of AO shells: 16 Number of primitives: 38 Number of atomic orbitals: 34 Number of basis functions: 34 Integral cutoff 1.00e-12 Number of threads: 40 Performing in-core PK Using 531930 doubles for integral storage. We computed 31243 shell quartets total. Whereas there are 9316 unique shell quartets. 235.37 percent of shell quartets recomputed by reordering. Computing range-separated integrals for PK We computed 31243 wK shell quartets total. Whereas there are 9316 wK unique shell quartets. 235.37 percent of shell quartets recomputed by reordering. ==> DiskJK: Disk-Based J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: Yes Omega: 1.300E-01 Memory [MiB]: 429069 Schwarz Cutoff: 1E-12 OpenMP threads: 40 Cached 100.0% of DFT collocation blocks in 0.082 [GiB]. Minimum eigenvalue in the overlap matrix is 9.5100964059E-03. Reciprocal condition number of the overlap matrix is 1.7815165374E-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 34 34 ------------------------- Total 34 34 ------------------------- ==> Iterations <== Total Energy Delta E RMS |[F,P]| @RKS iter SAD: -150.97802112873055 -1.50978e+02 0.00000e+00 @RKS iter 1: -151.29012385293021 -3.12103e-01 1.29823e-02 DIIS @RKS iter 2: -151.31798400492372 -2.78602e-02 1.12387e-02 DIIS @RKS iter 3: -151.36898480566782 -5.10008e-02 9.27974e-04 DIIS @RKS iter 4: -151.36934118005877 -3.56374e-04 1.24356e-04 DIIS @RKS iter 5: -151.36935331039959 -1.21303e-05 1.51615e-05 DIIS @RKS iter 6: -151.36935364109939 -3.30700e-07 3.34780e-06 DIIS @RKS iter 7: -151.36935366506555 -2.39662e-08 8.61160e-07 DIIS Energy and wave function converged. ==> Post-Iterations <== Electrons on quadrature grid: Ntotal = 18.0000002971 ; deviation = 2.971e-07 Orbital Energies [Eh] --------------------- Doubly Occupied: 1A -19.242052 2A -19.241970 3A -1.214981 4A -0.957914 5A -0.641182 6A -0.505734 7A -0.491864 8A -0.388654 9A -0.310029 Virtual: 10A 0.112748 11A 0.118460 12A 0.214769 13A 0.850337 14A 0.850674 15A 0.893779 16A 0.906606 17A 1.000665 18A 1.021084 19A 1.042502 20A 1.134568 21A 1.169577 22A 1.411324 23A 1.559476 24A 1.565466 25A 1.762614 26A 1.811610 27A 2.122813 28A 2.407460 29A 2.456807 30A 2.561595 31A 2.584421 32A 2.971551 33A 3.475384 34A 3.762727 Final Occupation by Irrep: A DOCC [ 9 ] @RKS Final Energy: -151.36935366506555 => Energetics <= Nuclear Repulsion Energy = 38.2539655951868340 One-Electron Energy = -284.0798466940337335 Two-Electron Energy = 107.7371923607085904 DFT Exchange-Correlation Energy = -13.2806649269272157 Empirical Dispersion Energy = 0.0000000000000000 VV10 Nonlocal Energy = 0.0000000000000000 Total Energy = -151.3693536650655460 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: 1.4677 Electronic Dipole Moment: [e a0] X: 0.0000 Y: 0.0000 Z: -0.2722 Dipole Moment: [e a0] X: 0.0000 Y: 0.0000 Z: 1.1955 Total: 1.1955 Dipole Moment: [D] X: 0.0000 Y: 0.0000 Z: 3.0386 Total: 3.0386 *** tstop() called on compute50 at Mon Jan 24 18:25:07 2022 Module time: user time = 52.70 seconds = 0.88 minutes system time = 3.84 seconds = 0.06 minutes total time = 2 seconds = 0.03 minutes Total time: user time = 52.70 seconds = 0.88 minutes system time = 3.84 seconds = 0.06 minutes total time = 2 seconds = 0.03 minutes --------------------------------------------------------- TDSCF excitation energies by Andrew M. James and Daniel G. A. Smith --------------------------------------------------------- ==> Options <== Residual threshold : 1.0000e-04 Initial guess : denominators Reference : RHF Solver type : TDA (Davidson) ==> Requested Excitations <== 4 singlet states with A symmetry ==> Seeking the lowest 4 singlet states with A symmetry Generalized Davidson Solver By Ruhee Dcunha ==> Options <== Max number of iterations = 60 Eigenvector tolerance = 1.0000e-04 Max number of expansion vectors = 800 => Iterations <= Max[D[value]] Max[|R|] # vectors DavidsonSolver iter 1: 3.34684e-01 8.64164e-02 16 DavidsonSolver iter 2: 3.74077e-03 8.03905e-03 20 DavidsonSolver iter 3: 4.50300e-05 7.25048e-04 24 DavidsonSolver iter 4: 2.88407e-07 6.47432e-05 28 Converged ****************************************************************************************** ********** WARNING ********** ********** Length-gauge rotatory strengths are **NOT** gauge-origin invariant ********** ****************************************************************************************** Excitation Energy Total Energy Oscillator Strength Rotatory Strength # Sym: GS->ES (Trans) au eV au au (length) au (velocity) au (length) au (velocity) ---- -------------------- --------------- --------------- --------------- --------------- --------------- --------------- --------------- 1 A->A (1 A) 0.24897 6.77477 -151.12039 0.0007 0.0312 0.0008 -0.0414 2 A->A (1 A) 0.25627 6.97356 -151.11308 0.0009 0.0011 0.0208 -0.0224 3 A->A (1 A) 0.32751 8.91195 -151.04185 0.0058 0.0271 0.0295 0.0638 4 A->A (1 A) 0.33351 9.07518 -151.03585 0.0067 0.0253 0.0499 0.1188 Contributing excitations Only contributions with coefficients > 1.00e-01 will be printed: Excited State 1 (1 A): 0.24897 au 183.01 nm f = 0.0007 Sums of squares: Xssq = 1.000000e+00 9 -> 11 0.985805 (97.181%) 9 -> 12 -0.152336 ( 2.321%) Excited State 2 (1 A): 0.25627 au 177.79 nm f = 0.0009 Sums of squares: Xssq = 1.000000e+00 9 -> 10 -0.997401 (99.481%) Excited State 3 (1 A): 0.32751 au 139.12 nm f = 0.0058 Sums of squares: Xssq = 1.000000e+00 8 -> 11 -0.986848 (97.387%) 8 -> 12 0.149793 ( 2.244%) Excited State 4 (1 A): 0.33351 au 136.62 nm f = 0.0067 Sums of squares: Xssq = 1.000000e+00 8 -> 10 -0.846268 (71.617%) 9 -> 12 0.518824 (26.918%)