*** tstart() called on michaelkeithcarter-MBP *** at Wed Feb 10 16:54:53 2021 => Loading Basis Set <= Name: CC-PVDZ Role: ORBITAL Keyword: BASIS atoms 1-3 entry C line 138 file /Users/michaelkeithcarter/opt/miniconda3/envs/alchemy/share/psi4/basis/cc-pvdz.gbs atoms 4 entry O line 198 file /Users/michaelkeithcarter/opt/miniconda3/envs/alchemy/share/psi4/basis/cc-pvdz.gbs atoms 5-10 entry H line 22 file /Users/michaelkeithcarter/opt/miniconda3/envs/alchemy/share/psi4/basis/cc-pvdz.gbs --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel G. A. Smith RHF Reference 1 Threads, 500 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Angstrom), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- C 0.201751522558 0.002392992399 0.490202120078 12.000000000000 C -0.989856477442 0.654130992399 -0.056843879922 12.000000000000 C 1.556762522558 0.135998992399 -0.144054879922 12.000000000000 O -0.778596477442 -0.750055007601 -0.235025879922 15.994914619570 H 0.203343522558 -0.211065007601 1.556541120078 1.007825032230 H -1.813559477442 0.920113992399 0.597738120078 1.007825032230 H -0.900188477442 1.252402992399 -0.958365879922 1.007825032230 H 2.126424522558 -0.787996007601 -0.032265879922 1.007825032230 H 2.124083522558 0.939980992399 0.329511120078 1.007825032230 H 1.464513522558 0.354044992399 -1.207812879922 1.007825032230 Running in c1 symmetry. Rotational constants: A = 0.60799 B = 0.22239 C = 0.19815 [cm^-1] Rotational constants: A = 18226.99788 B = 6666.95627 C = 5940.33280 [MHz] Nuclear repulsion = 124.788534611762472 Charge = 0 Multiplicity = 1 Electrons = 32 Nalpha = 16 Nbeta = 16 ==> Algorithm <== SCF Algorithm Type is DF. DIIS enabled. MOM disabled. Fractional occupation disabled. Guess Type is SAD. Energy threshold = 1.00e-06 Density threshold = 1.00e-06 Integral threshold = 0.00e+00 ==> Primary Basis <== Basis Set: CC-PVDZ Blend: CC-PVDZ Number of shells: 42 Number of basis function: 86 Number of Cartesian functions: 90 Spherical Harmonics?: true Max angular momentum: 2 => Loading Basis Set <= Name: (CC-PVDZ AUX) Role: JKFIT Keyword: DF_BASIS_SCF atoms 1-3 entry C line 121 file /Users/michaelkeithcarter/opt/miniconda3/envs/alchemy/share/psi4/basis/cc-pvdz-jkfit.gbs atoms 4 entry O line 221 file /Users/michaelkeithcarter/opt/miniconda3/envs/alchemy/share/psi4/basis/cc-pvdz-jkfit.gbs atoms 5-10 entry H line 51 file /Users/michaelkeithcarter/opt/miniconda3/envs/alchemy/share/psi4/basis/cc-pvdz-jkfit.gbs ==> Pre-Iterations <== ------------------------------------------------------- Irrep Nso Nmo Nalpha Nbeta Ndocc Nsocc ------------------------------------------------------- A 86 86 0 0 0 0 ------------------------------------------------------- Total 86 86 16 16 16 0 ------------------------------------------------------- ==> Integral Setup <== DFHelper Memory: AOs need 0.026 GiB; user supplied 0.366 GiB. Using in-core AOs. ==> MemDFJK: Density-Fitted J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: No OpenMP threads: 1 Memory [MiB]: 375 Algorithm: Core Schwarz Cutoff: 1E-12 Mask sparsity (%): 0.0000 Fitting Condition: 1E-10 => Auxiliary Basis Set <= Basis Set: (CC-PVDZ AUX) Blend: CC-PVDZ-JKFIT Number of shells: 150 Number of basis function: 418 Number of Cartesian functions: 474 Spherical Harmonics?: true Max angular momentum: 3 Minimum eigenvalue in the overlap matrix is 3.1692343682E-03. Using Symmetric Orthogonalization. SCF Guess: Superposition of Atomic Densities via on-the-fly atomic UHF. ==> Iterations <== Total Energy Delta E RMS |[F,P]| @DF-RHF iter SAD: -191.36826748837618 -1.91368e+02 0.00000e+00 @DF-RHF iter 1: -191.83760201066849 -4.69335e-01 4.26191e-03 DIIS @DF-RHF iter 2: -191.90882958298559 -7.12276e-02 1.94887e-03 DIIS @DF-RHF iter 3: -191.92054217313640 -1.17126e-02 5.43277e-04 DIIS @DF-RHF iter 4: -191.92181246823299 -1.27030e-03 1.71681e-04 DIIS @DF-RHF iter 5: -191.92193967067391 -1.27202e-04 3.22424e-05 DIIS @DF-RHF iter 6: -191.92194525900146 -5.58833e-06 6.95555e-06 DIIS @DF-RHF iter 7: -191.92194558853748 -3.29536e-07 2.21062e-06 DIIS @DF-RHF iter 8: -191.92194561568601 -2.71485e-08 5.84300e-07 DIIS Energy and wave function converged. ==> Post-Iterations <== Orbital Energies [Eh] --------------------- Doubly Occupied: 1A -20.561880 2A -11.288571 3A -11.282936 4A -11.231838 5A -1.406608 6A -1.013107 7A -0.907391 8A -0.813527 9A -0.693947 10A -0.640696 11A -0.584865 12A -0.560812 13A -0.522940 14A -0.513248 15A -0.440713 16A -0.429567 Virtual: 17A 0.189439 18A 0.216435 19A 0.220887 20A 0.254694 21A 0.264831 22A 0.282716 23A 0.293865 24A 0.312004 25A 0.391180 26A 0.478127 27A 0.570589 28A 0.605195 29A 0.665906 30A 0.694730 31A 0.736251 32A 0.773797 33A 0.786527 34A 0.806909 35A 0.852146 36A 0.872155 37A 0.879665 38A 0.886190 39A 0.906947 40A 0.929132 41A 1.005712 42A 1.023335 43A 1.118846 44A 1.149512 45A 1.258230 46A 1.318474 47A 1.357073 48A 1.401872 49A 1.482961 50A 1.524635 51A 1.553641 52A 1.657495 53A 1.682904 54A 1.735951 55A 1.774948 56A 1.800284 57A 1.844389 58A 1.887580 59A 1.905436 60A 1.918959 61A 1.935650 62A 1.963218 63A 2.018315 64A 2.048113 65A 2.070526 66A 2.097183 67A 2.184458 68A 2.207686 69A 2.258376 70A 2.331750 71A 2.418570 72A 2.499132 73A 2.560931 74A 2.587626 75A 2.616491 76A 2.761416 77A 2.815571 78A 2.847822 79A 2.905789 80A 2.973287 81A 3.099132 82A 3.199745 83A 3.361394 84A 3.443796 85A 3.599520 86A 3.667257 Final Occupation by Irrep: A DOCC [ 16 ] @DF-RHF Final Energy: -191.92194561568601 => Energetics <= Nuclear Repulsion Energy = 124.7885346117624721 One-Electron Energy = -507.6356942470505373 Two-Electron Energy = 190.9252140196020378 Total Energy = -191.9219456156860133 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: 3.0005 Y: 2.3096 Z: 0.2664 Electronic Dipole Moment: [e a0] X: -2.6281 Y: -1.5449 Z: 0.0467 Dipole Moment: [e a0] X: 0.3724 Y: 0.7647 Z: 0.3130 Total: 0.9064 Dipole Moment: [D] X: 0.9466 Y: 1.9438 Z: 0.7956 Total: 2.3037 *** tstop() called on michaelkeithcarter-MBP at Wed Feb 10 16:54:55 2021 Module time: user time = 1.33 seconds = 0.02 minutes system time = 0.24 seconds = 0.00 minutes total time = 2 seconds = 0.03 minutes Total time: user time = 6.33 seconds = 0.11 minutes system time = 0.91 seconds = 0.02 minutes total time = 8969 seconds = 149.48 minutes --------------------------------------------------------- TDSCF excitation energies by Andrew M. James and Daniel G. A. Smith --------------------------------------------------------- ******************************************************************************** ********** WARNING ********** ********** TDSCF is experimental results may be inaccurate ********** ******************************************************************************** ==> Requested Excitations <== 0 states with A symmetry ==> Options <== etol : 1e-06 rtol : 1e-08 guess_type: denominators restricted: True triplet : False ptype : rpa Final Energetic Summary: Excitation Energy Total Energy # Sym: GS->ES (Trans) [au] [eV] (au) ---- -------------------- --------------- --------------- ---------------