----------------------------------------------------------------------- Psi4: An Open-Source Ab Initio Electronic Structure Package Psi4 1.9.1 release Git: Rev {} zzzzzzz D. G. A. Smith, L. A. Burns, A. C. Simmonett, R. M. Parrish, M. C. Schieber, R. Galvelis, P. Kraus, H. Kruse, R. Di Remigio, A. Alenaizan, A. M. James, S. Lehtola, J. P. Misiewicz, M. Scheurer, R. A. Shaw, J. B. Schriber, Y. Xie, Z. L. Glick, D. A. Sirianni, J. S. O'Brien, J. M. Waldrop, A. Kumar, E. G. Hohenstein, B. P. Pritchard, B. R. Brooks, H. F. Schaefer III, A. Yu. Sokolov, K. Patkowski, A. E. DePrince III, U. Bozkaya, R. A. King, F. A. Evangelista, J. M. Turney, T. D. Crawford, C. D. Sherrill, J. Chem. Phys. 152(18) 184108 (2020). https://doi.org/10.1063/5.0006002 Additional Code Authors E. T. Seidl, C. L. Janssen, E. F. Valeev, M. L. Leininger, J. F. Gonthier, R. M. Richard, H. R. McAlexander, M. Saitow, X. Wang, P. Verma, M. H. Lechner, A. Jiang, S. Behnle, A. G. Heide, M. F. Herbst, and D. L. Poole Previous Authors, Complete List of Code Contributors, and Citations for Specific Modules https://github.com/psi4/psi4/blob/master/codemeta.json https://github.com/psi4/psi4/graphs/contributors http://psicode.org/psi4manual/master/introduction.html#citing-psifour ----------------------------------------------------------------------- Psi4 started on: Monday, 24 June 2024 09:39AM Process ID: 12781 Host: DESKTOP-GEQ5B6V PSIDATADIR: /root/psi4conda/share/psi4 Memory: 500.0 MiB Threads: 8 ==> Input File <== -------------------------------------------------------------------------- molecule oxygen_dimer { 0 3 O 0.00000000 0.00000000 2.62151500 O 0.00000000 0.00000000 1.37848500 -- 0 3 O 0.43947747 0.00000000 5.48947747 O -0.43947747 0.00000000 4.61052253 } set basis aug-cc-pVTZ E = energy('MP2',molecule=oxygen_dimer, bsse_type='cp') Efinal = E* psi_hartree2kcalmol psi4.print_out("MP2/aug-cc-pVTZ = ") psi4.print_out("%10.6f" % (Efinal)) -------------------------------------------------------------------------- Scratch directory: /tmp/ //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>// // ManyBody Setup: N-Body Levels [1, 2]// //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< Input QCSchema <== -------------------------------------------------------------------------- {'driver': 'energy', 'extras': {'psiapi': True, 'wfn_qcvars_only': True}, 'id': None, 'keywords': {'function_kwargs': {}, 'reference': 'uhf'}, 'model': {'basis': 'aug-cc-pvtz', 'method': 'mp2'}, 'molecule': {'atom_labels': ['', '', '', ''], 'atomic_numbers': [8, 8, 8, 8], 'extras': {}, 'fix_com': True, 'fix_orientation': True, 'fragment_charges': [0.0, 0.0], 'fragment_multiplicities': [1, 3], 'fragments': [[0, 1], [2, 3]], 'geometry': [0.0, -1.7073392084592651, 0.0, 0.0, -4.05632547418711, 0.0, -0.8304920566091089, 3.7123243979322966, 0.0, 0.8304920566091089, 2.0513402847140787, 0.0], 'mass_numbers': [16, 16, 16, 16], 'masses': [15.99491461957, 15.99491461957, 15.99491461957, 15.99491461957], 'molecular_charge': 0.0, 'molecular_multiplicity': 3, 'name': 'oxygen_dimer', 'provenance': {'creator': 'QCElemental', 'routine': 'qcelemental.molparse.from_string', 'version': '0.27.1'}, 'real': [False, False, True, True], 'schema_name': 'qcschema_molecule', 'schema_version': 2, 'symbols': ['O', 'O', 'O', 'O'], 'validated': True}, 'protocols': {'stdout': True}, 'provenance': {'creator': 'QCElemental', 'routine': 'qcelemental.models.results', 'version': '0.27.1'}, 'schema_name': 'qcschema_input', 'schema_version': 1} -------------------------------------------------------------------------- Scratch directory: /tmp/ SCF Algorithm Type (re)set to DF. => Libint2 <= Primary basis highest AM E, G, H: 5, 4, 3 Auxiliary basis highest AM E, G, H: 6, 5, 4 Onebody basis highest AM E, G, H: 6, 5, 4 Solid Harmonics ordering: Gaussian *** tstart() called on DESKTOP-GEQ5B6V *** at Mon Jun 24 09:39:17 2024 => Loading Basis Set <= Name: AUG-CC-PVTZ Role: ORBITAL Keyword: BASIS atoms 1-4 entry O line 331 file /root/psi4conda/share/psi4/basis/aug-cc-pvtz.gbs --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel G. A. Smith UHF Reference 8 Threads, 500 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: cs Full point group: Cs Geometry (in Bohr), charge = 0, multiplicity = 3: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- Gh(O) 0.000000000000 -1.707339208459 0.000000000000 15.994914619570 Gh(O) 0.000000000000 -4.056325474187 0.000000000000 15.994914619570 O -0.830492056609 3.712324397932 0.000000000000 15.994914619570 O 0.830492056609 2.051340284714 0.000000000000 15.994914619570 Running in cs symmetry. Rotational constants: A = 2.83703 B = 0.10060 C = 0.09716 [cm^-1] Rotational constants: A = 85052.14139 B = 3016.02091 C = 2912.73294 [MHz] Nuclear repulsion = 27.245795812132201 Charge = 0 Multiplicity = 3 Electrons = 16 Nalpha = 9 Nbeta = 7 ==> Algorithm <== SCF Algorithm Type is DF. DIIS enabled. MOM disabled. Fractional occupation disabled. Guess Type is SAD. Energy threshold = 1.00e-08 Density threshold = 1.00e-08 Integral threshold = 1.00e-12 ==> Primary Basis <== Basis Set: AUG-CC-PVTZ Blend: AUG-CC-PVTZ Number of shells: 56 Number of basis functions: 184 Number of Cartesian functions: 220 Spherical Harmonics?: true Max angular momentum: 3 => Loading Basis Set <= Name: (AUG-CC-PVTZ AUX) Role: JKFIT Keyword: DF_BASIS_SCF atoms 1-4 entry O line 286 file /root/psi4conda/share/psi4/basis/aug-cc-pvtz-jkfit.gbs ==> Integral Setup <== DFHelper Memory: AOs need 0.111 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: 8 Memory [MiB]: 375 Algorithm: Core Schwarz Cutoff: 1E-12 Mask sparsity (%): 3.6094 Fitting Condition: 1E-10 => Auxiliary Basis Set <= Basis Set: (AUG-CC-PVTZ AUX) Blend: AUG-CC-PVTZ-JKFIT Number of shells: 120 Number of basis functions: 416 Number of Cartesian functions: 524 Spherical Harmonics?: true Max angular momentum: 4 Minimum eigenvalue in the overlap matrix is 1.7497347005E-04. Reciprocal condition number of the overlap matrix is 2.8835887221E-05. Using symmetric orthogonalization. ==> Pre-Iterations <== SCF Guess: Superposition of Atomic Densities via on-the-fly atomic UHF (no occupation information). ------------------------- Irrep Nso Nmo ------------------------- A' 120 120 A" 64 64 ------------------------- Total 184 184 ------------------------- ==> Iterations <== Total Energy Delta E RMS |[F,P]| @DF-UHF iter SAD: -148.78176624307167 -1.48782e+02 0.00000e+00 @DF-UHF iter 1: -149.62432941359828 -8.42563e-01 2.17078e-03 DIIS/ADIIS @DF-UHF iter 2: -149.66360318777319 -3.92738e-02 7.58018e-04 DIIS/ADIIS @DF-UHF iter 3: -149.66888308464911 -5.27990e-03 3.01583e-04 DIIS/ADIIS @DF-UHF iter 4: -149.67043807993022 -1.55500e-03 7.90161e-05 DIIS @DF-UHF iter 5: -149.67055259969777 -1.14520e-04 2.23166e-05 DIIS @DF-UHF iter 6: -149.67056151813205 -8.91843e-06 3.06532e-06 DIIS @DF-UHF iter 7: -149.67056160787766 -8.97456e-08 1.82926e-06 DIIS @DF-UHF iter 8: -149.67056162893573 -2.10581e-08 3.53765e-07 DIIS @DF-UHF iter 9: -149.67056163102961 -2.09388e-09 1.44297e-07 DIIS @DF-UHF iter 10: -149.67056163219107 -1.16145e-09 1.29885e-07 DIIS @DF-UHF iter 11: -149.67056163343869 -1.24763e-09 1.28184e-07 DIIS @DF-UHF iter 12: -149.67056163471412 -1.27542e-09 1.27992e-07 DIIS @DF-UHF iter 13: -149.67056163519652 -4.82402e-10 1.28011e-07 DIIS @DF-UHF iter 14: -149.67056163159540 3.60112e-09 1.27387e-07 DIIS @DF-UHF iter 15: -149.67056155368209 7.79133e-08 1.09270e-07 DIIS @DF-UHF iter 16: -149.67056141136018 1.42322e-07 1.02863e-07 DIIS @DF-UHF iter 17: -149.67056141123368 1.26505e-10 1.01285e-07 DIIS @DF-UHF iter 18: -149.67056137407658 3.71571e-08 5.73837e-08 DIIS @DF-UHF iter 19: -149.67056135871516 1.53614e-08 3.41630e-08 DIIS @DF-UHF iter 20: -149.67056135761396 1.10120e-09 1.56265e-08 DIIS @DF-UHF iter 21: -149.67056135751469 9.92770e-11 6.36409e-09 DIIS Energy and wave function converged. ==> Post-Iterations <== @Spin Contamination Metric: 5.242774639E-02 @S^2 Expected: 2.000000000E+00 @S^2 Observed: 2.052427746E+00 @S Expected: 1.000000000E+00 @S Observed: 1.000000000E+00 Orbital Energies [Eh] --------------------- Alpha Occupied: 1Ap -20.765684 2Ap -20.765114 3Ap -1.691141 4Ap -1.221878 5Ap -0.833922 1App -0.833852 6Ap -0.755967 7Ap -0.573580 2App -0.573528 Alpha Virtual: 8Ap 0.070498 9Ap 0.101642 10Ap 0.108261 3App 0.128566 11Ap 0.131977 12Ap 0.151779 4App 0.166596 13Ap 0.189319 5App 0.212416 14Ap 0.213065 6App 0.236284 15Ap 0.255091 16Ap 0.277500 17Ap 0.306096 18Ap 0.322806 19Ap 0.355443 20Ap 0.439164 21Ap 0.469262 22Ap 0.596163 7App 0.596798 8App 0.611837 23Ap 0.614847 24Ap 0.646156 9App 0.658173 25Ap 0.673118 26Ap 0.689095 10App 0.712246 27Ap 0.755777 11App 0.756387 28Ap 0.783128 29Ap 0.794686 12App 0.798750 30Ap 0.807671 31Ap 0.825605 13App 0.836178 32Ap 0.863084 14App 0.864969 33Ap 0.914661 15App 0.922311 34Ap 0.976501 35Ap 0.983581 36Ap 1.023215 37Ap 1.058395 16App 1.086170 17App 1.153264 38Ap 1.162019 39Ap 1.258434 18App 1.343917 40Ap 1.359396 41Ap 1.379389 42Ap 1.579078 43Ap 1.658935 19App 1.867743 44Ap 1.870209 20App 1.908324 45Ap 1.935610 46Ap 2.000574 21App 2.013688 47Ap 2.021244 22App 2.023460 23App 2.084086 48Ap 2.127803 49Ap 2.149576 24App 2.159239 50Ap 2.209271 51Ap 2.226354 25App 2.232628 52Ap 2.263587 26App 2.288301 53Ap 2.301684 54Ap 2.315603 27App 2.318817 55Ap 2.330667 28App 2.355309 56Ap 2.381657 29App 2.383850 30App 2.409644 57Ap 2.410780 58Ap 2.436863 31App 2.552210 59Ap 2.554722 60Ap 2.568510 61Ap 2.582917 32App 2.588116 62Ap 2.603523 33App 2.617718 63Ap 2.641256 64Ap 2.659458 34App 2.705541 35App 2.758474 65Ap 2.767821 66Ap 2.832602 67Ap 2.890864 36App 2.958881 68Ap 2.974165 69Ap 3.093806 37App 3.130615 70Ap 3.167257 38App 3.198323 71Ap 3.251151 72Ap 3.275294 39App 3.430716 73Ap 3.554465 74Ap 3.561528 75Ap 3.896169 40App 4.095038 76Ap 4.205487 41App 4.314535 77Ap 4.337225 78Ap 4.503825 79Ap 4.701731 42App 4.815557 80Ap 4.897214 81Ap 4.984501 43App 5.958536 82Ap 6.068279 83Ap 6.113240 84Ap 6.151207 44App 6.187958 85Ap 6.304874 45App 6.357454 86Ap 6.375023 46App 6.605186 87Ap 6.648433 47App 6.861770 88Ap 6.874844 48App 6.915085 89Ap 6.990701 49App 7.015014 90Ap 7.022774 91Ap 7.029532 50App 7.117741 92Ap 7.193504 51App 7.226294 93Ap 7.241815 52App 7.303142 94Ap 7.309434 95Ap 7.344029 53App 7.345328 54App 7.460241 96Ap 7.504433 55App 7.529031 97Ap 7.531250 98Ap 7.596906 56App 7.658700 99Ap 7.720110 100Ap 7.967502 57App 8.018861 101Ap 8.026484 102Ap 8.269685 103Ap 8.490577 58App 8.742907 104Ap 8.781722 105Ap 9.471289 59App 9.646787 106Ap 9.649965 60App 9.803463 107Ap 9.804349 61App 9.959210 108Ap 9.991359 109Ap 10.006884 62App 10.021617 110Ap 10.036298 111Ap 10.827330 112Ap 10.967130 63App 11.106481 113Ap 11.146612 64App 12.088318 114Ap 12.095678 115Ap 12.419830 116Ap 13.052731 117Ap 14.055863 118Ap 15.461879 119Ap 60.349167 120Ap 63.003053 Beta Occupied: 1Ap -20.710424 2Ap -20.709369 3Ap -1.554727 4Ap -1.007611 5Ap -0.697350 6Ap -0.562145 1App -0.562092 Beta Virtual: 7Ap 0.068929 2App 0.077177 8Ap 0.079904 9Ap 0.103781 10Ap 0.110632 3App 0.132628 11Ap 0.135077 12Ap 0.153669 4App 0.175450 13Ap 0.208353 14Ap 0.212808 5App 0.233108 6App 0.238131 15Ap 0.256559 16Ap 0.281670 17Ap 0.320039 18Ap 0.323995 19Ap 0.367994 20Ap 0.466413 21Ap 0.495605 22Ap 0.596287 7App 0.599382 8App 0.612377 23Ap 0.617563 24Ap 0.652210 9App 0.659143 25Ap 0.674941 26Ap 0.695705 10App 0.719079 27Ap 0.761490 11App 0.763246 28Ap 0.790024 29Ap 0.805497 30Ap 0.829613 12App 0.837351 13App 0.845578 31Ap 0.851979 32Ap 0.890669 14App 0.897403 33Ap 0.926434 15App 0.961070 34Ap 0.989520 35Ap 0.993339 36Ap 1.036585 37Ap 1.079481 16App 1.093526 38Ap 1.171780 17App 1.180583 39Ap 1.272278 18App 1.356214 40Ap 1.362893 41Ap 1.407881 42Ap 1.583304 43Ap 1.669535 19App 1.887816 44Ap 1.890251 20App 1.950294 45Ap 1.968818 46Ap 2.019480 21App 2.021714 47Ap 2.027094 22App 2.037837 23App 2.118091 48Ap 2.149899 49Ap 2.186299 24App 2.197438 50Ap 2.237807 25App 2.250390 51Ap 2.257050 52Ap 2.278099 26App 2.311103 53Ap 2.322343 54Ap 2.328951 27App 2.331184 55Ap 2.349148 28App 2.362305 56Ap 2.386033 29App 2.394186 30App 2.414062 57Ap 2.416856 58Ap 2.441218 31App 2.561848 59Ap 2.566810 60Ap 2.572950 61Ap 2.586903 32App 2.588540 62Ap 2.609802 33App 2.618924 63Ap 2.643695 64Ap 2.669805 34App 2.722436 35App 2.769158 65Ap 2.790237 66Ap 2.840511 67Ap 2.913018 36App 2.968824 68Ap 2.981788 69Ap 3.121486 70Ap 3.170657 37App 3.185559 38App 3.207600 71Ap 3.259563 72Ap 3.316122 39App 3.436269 73Ap 3.562694 74Ap 3.609115 75Ap 3.919127 40App 4.197760 76Ap 4.277961 41App 4.322677 77Ap 4.357629 78Ap 4.529085 79Ap 4.716465 80Ap 4.903532 42App 4.905083 81Ap 5.061320 43App 5.982776 82Ap 6.092557 83Ap 6.138105 84Ap 6.188604 44App 6.223768 85Ap 6.342291 45App 6.415950 86Ap 6.431956 46App 6.661184 87Ap 6.701574 47App 6.937840 88Ap 6.956236 48App 6.992584 89Ap 7.034303 90Ap 7.088363 49App 7.112452 91Ap 7.131708 50App 7.166422 92Ap 7.199007 51App 7.251239 93Ap 7.294997 52App 7.313552 94Ap 7.316646 95Ap 7.344902 53App 7.345726 54App 7.515515 96Ap 7.521869 55App 7.530331 97Ap 7.553933 98Ap 7.613299 56App 7.687048 99Ap 7.747983 100Ap 7.983412 57App 8.019532 101Ap 8.037826 102Ap 8.284314 103Ap 8.502819 58App 8.743190 104Ap 8.782306 105Ap 9.472590 59App 9.646804 106Ap 9.649991 60App 9.803481 107Ap 9.804387 61App 9.959297 108Ap 9.991565 109Ap 10.007176 62App 10.021654 110Ap 10.036361 111Ap 10.827482 112Ap 10.967948 63App 11.106504 113Ap 11.146700 64App 12.088376 114Ap 12.097019 115Ap 12.420234 116Ap 13.096021 117Ap 14.100054 118Ap 15.462058 119Ap 60.349214 120Ap 63.003074 Final Occupation by Irrep: Ap App DOCC [ 6, 1 ] SOCC [ 1, 1 ] NA [ 7, 2 ] NB [ 6, 1 ] @DF-UHF Final Energy: -149.67056135751469 => Energetics <= Nuclear Repulsion Energy = 27.2457958121322008 One-Electron Energy = -260.0143323458574400 Two-Electron Energy = 83.0979751762105536 Total Energy = -149.6705613575146856 UHF NO Occupations: HONO-2 : 6 Ap 1.9893545 HONO-1 : 7 Ap 1.0000000 HONO-0 : 2App 1.0000000 LUNO+0 : 8 Ap 0.0106455 LUNO+1 : 3App 0.0106313 LUNO+2 : 9 Ap 0.0035519 LUNO+3 : 10 Ap 0.0013570 Computation Completed Properties will be evaluated at 0.000000, 0.000000, 0.000000 [a0] Properties computed using the SCF density matrix Multipole Moments: ------------------------------------------------------------------------------------ Multipole Electronic (a.u.) Nuclear (a.u.) Total (a.u.) ------------------------------------------------------------------------------------ L = 1. Multiply by 2.5417464519 to convert [e a0] to [Debye] Dipole X : 0.0001301 0.0000000 0.0001301 Dipole Y : -46.1092471 46.1093175 0.0000704 Dipole Z : 0.0000000 0.0000000 0.0000000 Magnitude : 0.0001479 ------------------------------------------------------------------------------------ *** tstop() called on DESKTOP-GEQ5B6V at Mon Jun 24 09:39:19 2024 Module time: user time = 12.51 seconds = 0.21 minutes system time = 0.83 seconds = 0.01 minutes total time = 2 seconds = 0.03 minutes Total time: user time = 12.51 seconds = 0.21 minutes system time = 0.83 seconds = 0.01 minutes total time = 2 seconds = 0.03 minutes *** tstart() called on DESKTOP-GEQ5B6V *** at Mon Jun 24 09:39:19 2024 //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>// // DFMP2 // //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< Loading Basis Set <= Name: (AUG-CC-PVTZ AUX) Role: RIFIT Keyword: DF_BASIS_MP2 atoms 1-4 entry O line 264 file /root/psi4conda/share/psi4/basis/aug-cc-pvtz-ri.gbs -------------------------------------------------------- DF-MP2 2nd-Order Density-Fitted Moller-Plesset Theory UMP2 Wavefunction, 8 Threads Rob Parrish, Justin Turney, Andy Simmonett, Ed Hohenstein, and C. David Sherrill -------------------------------------------------------- -------------------------------------------------------- NBF = 184, NAUX = 424 -------------------------------------------------------- CLASS FOCC OCC AOCC AVIR VIR FVIR ALPHA 0 9 9 175 175 0 BETA 0 7 7 177 177 0 -------------------------------------------------------- ----------------------------------------------------------- ==================> DF-MP2 Energies <==================== ----------------------------------------------------------- Reference Energy = -149.6705613575146856 [Eh] Singles Energy = -0.0000000000000000 [Eh] Same-Spin Energy = -0.1362152117417113 [Eh] Opposite-Spin Energy = -0.3424318894115104 [Eh] Correlation Energy = -0.4786471011532216 [Eh] Total Energy = -150.1492084586679141 [Eh] ----------------------------------------------------------- ================> DF-SCS-MP2 Energies <================== ----------------------------------------------------------- SCS Same-Spin Scale = 0.3333333333333333 [-] SCS Opposite-Spin Scale = 1.2000000000000000 [-] SCS Same-Spin Energy = -0.0454050705805704 [Eh] SCS Opposite-Spin Energy = -0.4109182672938124 [Eh] SCS Correlation Energy = -0.4563233378743828 [Eh] SCS Total Energy = -150.1268846953890659 [Eh] ----------------------------------------------------------- *** tstop() called on DESKTOP-GEQ5B6V at Mon Jun 24 09:39:20 2024 Module time: user time = 3.10 seconds = 0.05 minutes system time = 0.30 seconds = 0.00 minutes total time = 1 seconds = 0.02 minutes Total time: user time = 15.62 seconds = 0.26 minutes system time = 1.13 seconds = 0.02 minutes total time = 3 seconds = 0.05 minutes Psi4 stopped on: Monday, 24 June 2024 09:39AM Psi4 wall time for execution: 0:00:02.47 ----------------------------------------------------------------------- Psi4: An Open-Source Ab Initio Electronic Structure Package Psi4 1.9.1 release Git: Rev {} zzzzzzz D. G. A. Smith, L. A. Burns, A. C. Simmonett, R. M. Parrish, M. C. Schieber, R. Galvelis, P. Kraus, H. Kruse, R. Di Remigio, A. Alenaizan, A. M. James, S. Lehtola, J. P. Misiewicz, M. Scheurer, R. A. Shaw, J. B. Schriber, Y. Xie, Z. L. Glick, D. A. Sirianni, J. S. O'Brien, J. M. Waldrop, A. Kumar, E. G. Hohenstein, B. P. Pritchard, B. R. Brooks, H. F. Schaefer III, A. Yu. Sokolov, K. Patkowski, A. E. DePrince III, U. Bozkaya, R. A. King, F. A. Evangelista, J. M. Turney, T. D. Crawford, C. D. Sherrill, J. Chem. Phys. 152(18) 184108 (2020). https://doi.org/10.1063/5.0006002 Additional Code Authors E. T. Seidl, C. L. Janssen, E. F. Valeev, M. L. Leininger, J. F. Gonthier, R. M. Richard, H. R. McAlexander, M. Saitow, X. Wang, P. Verma, M. H. Lechner, A. Jiang, S. Behnle, A. G. Heide, M. F. Herbst, and D. L. Poole Previous Authors, Complete List of Code Contributors, and Citations for Specific Modules https://github.com/psi4/psi4/blob/master/codemeta.json https://github.com/psi4/psi4/graphs/contributors http://psicode.org/psi4manual/master/introduction.html#citing-psifour ----------------------------------------------------------------------- Psi4 started on: Monday, 24 June 2024 09:39AM Process ID: 12781 Host: DESKTOP-GEQ5B6V PSIDATADIR: /root/psi4conda/share/psi4 Memory: 500.0 MiB Threads: 8 ==> Input QCSchema <== -------------------------------------------------------------------------- {'driver': 'energy', 'extras': {'psiapi': True, 'wfn_qcvars_only': True}, 'id': None, 'keywords': {'function_kwargs': {}, 'reference': 'uhf'}, 'model': {'basis': 'aug-cc-pvtz', 'method': 'mp2'}, 'molecule': {'atom_labels': ['', '', '', ''], 'atomic_numbers': [8, 8, 8, 8], 'extras': {}, 'fix_com': True, 'fix_orientation': True, 'fragment_charges': [0.0, 0.0], 'fragment_multiplicities': [3, 1], 'fragments': [[0, 1], [2, 3]], 'geometry': [0.0, -1.7073392084592651, 0.0, 0.0, -4.05632547418711, 0.0, -0.8304920566091089, 3.7123243979322966, 0.0, 0.8304920566091089, 2.0513402847140787, 0.0], 'mass_numbers': [16, 16, 16, 16], 'masses': [15.99491461957, 15.99491461957, 15.99491461957, 15.99491461957], 'molecular_charge': 0.0, 'molecular_multiplicity': 3, 'name': 'oxygen_dimer', 'provenance': {'creator': 'QCElemental', 'routine': 'qcelemental.molparse.from_string', 'version': '0.27.1'}, 'real': [True, True, False, False], 'schema_name': 'qcschema_molecule', 'schema_version': 2, 'symbols': ['O', 'O', 'O', 'O'], 'validated': True}, 'protocols': {'stdout': True}, 'provenance': {'creator': 'QCElemental', 'routine': 'qcelemental.models.results', 'version': '0.27.1'}, 'schema_name': 'qcschema_input', 'schema_version': 1} -------------------------------------------------------------------------- Scratch directory: /tmp/ SCF Algorithm Type (re)set to DF. => Libint2 <= Primary basis highest AM E, G, H: 5, 4, 3 Auxiliary basis highest AM E, G, H: 6, 5, 4 Onebody basis highest AM E, G, H: 6, 5, 4 Solid Harmonics ordering: Gaussian *** tstart() called on DESKTOP-GEQ5B6V *** at Mon Jun 24 09:39:20 2024 => Loading Basis Set <= Name: AUG-CC-PVTZ Role: ORBITAL Keyword: BASIS atoms 1-4 entry O line 331 file /root/psi4conda/share/psi4/basis/aug-cc-pvtz.gbs --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel G. A. Smith UHF Reference 8 Threads, 500 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: cs Full point group: Cs Geometry (in Bohr), charge = 0, multiplicity = 3: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- O 0.000000000000 -1.707339208459 0.000000000000 15.994914619570 O 0.000000000000 -4.056325474187 0.000000000000 15.994914619570 Gh(O) -0.830492056609 3.712324397932 0.000000000000 15.994914619570 Gh(O) 0.830492056609 2.051340284714 0.000000000000 15.994914619570 Running in cs symmetry. Rotational constants: A = 2.83703 B = 0.10060 C = 0.09716 [cm^-1] Rotational constants: A = 85052.14139 B = 3016.02091 C = 2912.73294 [MHz] Nuclear repulsion = 27.245795743369015 Charge = 0 Multiplicity = 3 Electrons = 16 Nalpha = 9 Nbeta = 7 ==> Algorithm <== SCF Algorithm Type is DF. DIIS enabled. MOM disabled. Fractional occupation disabled. Guess Type is SAD. Energy threshold = 1.00e-08 Density threshold = 1.00e-08 Integral threshold = 1.00e-12 ==> Primary Basis <== Basis Set: AUG-CC-PVTZ Blend: AUG-CC-PVTZ Number of shells: 56 Number of basis functions: 184 Number of Cartesian functions: 220 Spherical Harmonics?: true Max angular momentum: 3 => Loading Basis Set <= Name: (AUG-CC-PVTZ AUX) Role: JKFIT Keyword: DF_BASIS_SCF atoms 1-4 entry O line 286 file /root/psi4conda/share/psi4/basis/aug-cc-pvtz-jkfit.gbs ==> Integral Setup <== DFHelper Memory: AOs need 0.111 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: 8 Memory [MiB]: 375 Algorithm: Core Schwarz Cutoff: 1E-12 Mask sparsity (%): 3.6094 Fitting Condition: 1E-10 => Auxiliary Basis Set <= Basis Set: (AUG-CC-PVTZ AUX) Blend: AUG-CC-PVTZ-JKFIT Number of shells: 120 Number of basis functions: 416 Number of Cartesian functions: 524 Spherical Harmonics?: true Max angular momentum: 4 Minimum eigenvalue in the overlap matrix is 1.7497347005E-04. Reciprocal condition number of the overlap matrix is 2.8835887221E-05. Using symmetric orthogonalization. ==> Pre-Iterations <== SCF Guess: Superposition of Atomic Densities via on-the-fly atomic UHF (no occupation information). ------------------------- Irrep Nso Nmo ------------------------- A' 120 120 A" 64 64 ------------------------- Total 184 184 ------------------------- ==> Iterations <== Total Energy Delta E RMS |[F,P]| @DF-UHF iter SAD: -148.78176595212753 -1.48782e+02 0.00000e+00 @DF-UHF iter 1: -149.62428442791591 -8.42518e-01 2.17069e-03 DIIS/ADIIS @DF-UHF iter 2: -149.66356327058509 -3.92788e-02 7.57947e-04 DIIS/ADIIS @DF-UHF iter 3: -149.66884519399386 -5.28192e-03 3.01608e-04 DIIS/ADIIS @DF-UHF iter 4: -149.67040053528498 -1.55534e-03 7.90165e-05 DIIS @DF-UHF iter 5: -149.67051505042764 -1.14515e-04 2.23018e-05 DIIS @DF-UHF iter 6: -149.67052398006956 -8.92964e-06 2.77775e-06 DIIS @DF-UHF iter 7: -149.67052407384162 -9.37721e-08 9.48815e-07 DIIS @DF-UHF iter 8: -149.67052407946761 -5.62599e-09 4.26379e-07 DIIS @DF-UHF iter 9: -149.67052408091362 -1.44601e-09 7.70550e-08 DIIS @DF-UHF iter 10: -149.67052408106338 -1.49754e-10 3.96572e-08 DIIS @DF-UHF iter 11: -149.67052408112568 -6.23004e-11 2.52659e-08 DIIS @DF-UHF iter 12: -149.67052408117050 -4.48210e-11 1.39674e-08 DIIS @DF-UHF iter 13: -149.67052408119142 -2.09184e-11 9.16058e-09 DIIS Energy and wave function converged. ==> Post-Iterations <== @Spin Contamination Metric: 5.247616233E-02 @S^2 Expected: 2.000000000E+00 @S^2 Observed: 2.052476162E+00 @S Expected: 1.000000000E+00 @S Observed: 1.000000000E+00 Orbital Energies [Eh] --------------------- Alpha Occupied: 1Ap -20.765829 2Ap -20.765249 3Ap -1.691216 4Ap -1.221964 5Ap -0.833932 1App -0.833922 6Ap -0.756063 7Ap -0.573619 2App -0.573612 Alpha Virtual: 8Ap 0.070162 9Ap 0.100005 10Ap 0.105359 3App 0.129225 11Ap 0.136721 12Ap 0.160648 4App 0.165846 13Ap 0.197275 5App 0.207423 14Ap 0.207604 15Ap 0.237854 6App 0.245263 16Ap 0.291974 17Ap 0.294411 18Ap 0.302950 19Ap 0.354559 20Ap 0.450950 21Ap 0.526685 22Ap 0.574438 7App 0.577178 8App 0.587194 23Ap 0.626048 24Ap 0.644515 25Ap 0.658228 9App 0.680850 10App 0.703776 26Ap 0.705850 27Ap 0.721174 28Ap 0.763743 11App 0.777592 29Ap 0.782585 30Ap 0.790937 12App 0.792619 31Ap 0.852664 13App 0.857576 32Ap 0.883541 33Ap 0.894029 14App 0.897506 15App 0.911328 34Ap 0.939131 35Ap 1.021792 36Ap 1.045501 37Ap 1.077207 16App 1.098497 17App 1.158714 38Ap 1.185831 39Ap 1.251862 18App 1.273562 40Ap 1.293429 41Ap 1.359624 42Ap 1.524794 43Ap 1.835054 19App 1.860394 44Ap 1.869603 20App 1.877722 45Ap 1.904999 21App 1.975067 46Ap 2.009764 47Ap 2.057543 22App 2.090426 48Ap 2.102837 23App 2.112453 49Ap 2.139000 50Ap 2.160961 24App 2.169953 25App 2.215617 51Ap 2.219536 52Ap 2.234002 53Ap 2.245272 26App 2.246756 27App 2.268240 54Ap 2.319356 28App 2.328397 55Ap 2.347516 56Ap 2.364362 29App 2.411437 57Ap 2.412861 58Ap 2.463979 59Ap 2.485031 30App 2.500752 60Ap 2.565256 31App 2.585269 32App 2.590186 61Ap 2.592569 33App 2.637596 62Ap 2.643651 34App 2.648608 63Ap 2.665168 64Ap 2.722769 65Ap 2.754462 66Ap 2.816878 35App 2.878897 67Ap 2.912057 36App 2.991802 68Ap 3.003610 37App 3.033471 69Ap 3.056178 70Ap 3.164483 71Ap 3.224997 38App 3.239282 39App 3.345904 72Ap 3.403634 73Ap 3.550100 74Ap 3.679409 75Ap 3.944144 40App 4.122410 76Ap 4.147671 41App 4.231609 77Ap 4.313730 78Ap 4.436339 79Ap 4.608373 80Ap 4.777924 42App 4.876706 81Ap 4.986015 43App 6.082833 82Ap 6.088730 83Ap 6.164844 44App 6.200298 84Ap 6.223762 85Ap 6.300776 45App 6.301624 86Ap 6.451236 87Ap 6.471703 46App 6.471756 47App 6.836655 88Ap 6.838479 89Ap 6.888987 48App 6.889176 49App 7.003520 90Ap 7.004104 91Ap 7.079463 50App 7.099626 51App 7.179420 92Ap 7.219360 93Ap 7.240423 52App 7.260394 94Ap 7.350874 95Ap 7.366864 53App 7.405777 96Ap 7.416453 54App 7.484056 97Ap 7.500241 98Ap 7.666365 55App 7.682011 56App 7.696694 99Ap 7.728951 100Ap 7.985630 101Ap 8.022095 57App 8.034729 102Ap 8.095097 103Ap 8.533094 58App 8.710531 104Ap 8.781881 105Ap 9.449702 59App 9.689690 106Ap 9.717516 107Ap 9.774972 60App 9.813565 108Ap 9.883480 61App 9.908825 62App 10.025160 109Ap 10.029591 110Ap 10.294881 111Ap 10.803528 112Ap 11.055984 63App 11.097825 113Ap 11.292783 64App 12.039787 114Ap 12.168831 115Ap 12.438834 116Ap 13.048834 117Ap 14.173484 118Ap 15.404838 119Ap 60.350837 120Ap 62.589684 Beta Occupied: 1Ap -20.710555 2Ap -20.709498 3Ap -1.554809 4Ap -1.007660 5Ap -0.697424 6Ap -0.562099 1App -0.562098 Beta Virtual: 7Ap 0.070917 8Ap 0.076125 2App 0.076862 9Ap 0.102868 10Ap 0.108526 3App 0.134964 11Ap 0.139138 12Ap 0.169399 4App 0.174961 13Ap 0.196807 14Ap 0.213848 5App 0.214796 15Ap 0.253563 6App 0.260289 16Ap 0.295164 17Ap 0.301002 18Ap 0.304531 19Ap 0.370446 20Ap 0.492639 21Ap 0.535243 22Ap 0.574435 7App 0.576618 8App 0.590425 23Ap 0.630228 24Ap 0.647689 25Ap 0.661057 9App 0.683323 10App 0.707395 26Ap 0.709257 27Ap 0.725054 28Ap 0.771600 11App 0.787955 29Ap 0.790815 12App 0.808938 30Ap 0.809907 31Ap 0.874765 13App 0.884922 32Ap 0.899480 33Ap 0.914546 14App 0.920869 15App 0.966614 34Ap 0.990248 35Ap 1.039448 36Ap 1.065671 37Ap 1.083430 16App 1.104182 17App 1.181620 38Ap 1.192497 39Ap 1.267030 18App 1.289140 40Ap 1.301682 41Ap 1.361269 42Ap 1.528112 43Ap 1.851519 19App 1.876059 44Ap 1.876771 20App 1.895868 45Ap 1.931910 21App 2.012486 46Ap 2.027458 47Ap 2.074512 22App 2.094193 48Ap 2.125563 23App 2.146384 49Ap 2.158429 50Ap 2.223504 24App 2.226014 51Ap 2.236523 25App 2.237229 52Ap 2.255228 53Ap 2.260388 26App 2.263723 27App 2.271786 54Ap 2.330777 28App 2.335679 55Ap 2.354162 56Ap 2.374813 57Ap 2.416644 29App 2.417752 58Ap 2.483866 59Ap 2.490487 30App 2.516876 60Ap 2.570649 31App 2.586004 32App 2.590483 61Ap 2.594862 33App 2.640606 62Ap 2.653300 34App 2.660505 63Ap 2.678166 64Ap 2.727126 65Ap 2.763658 66Ap 2.830516 35App 2.891586 67Ap 2.928042 68Ap 3.016390 36App 3.019619 37App 3.037046 69Ap 3.078592 70Ap 3.184444 71Ap 3.259825 38App 3.281430 39App 3.357951 72Ap 3.428818 73Ap 3.562475 74Ap 3.694829 75Ap 3.972929 40App 4.223456 76Ap 4.231752 41App 4.238064 77Ap 4.339676 78Ap 4.447923 79Ap 4.615997 80Ap 4.796017 42App 4.962387 81Ap 5.051121 43App 6.108138 82Ap 6.114494 83Ap 6.198930 44App 6.231450 84Ap 6.254741 85Ap 6.359998 45App 6.360802 86Ap 6.473543 87Ap 6.531816 46App 6.532185 88Ap 6.927218 47App 6.927730 48App 6.956210 89Ap 6.957617 49App 7.096319 90Ap 7.100400 50App 7.114605 91Ap 7.121410 51App 7.239752 92Ap 7.244809 52App 7.267044 93Ap 7.281925 94Ap 7.355570 95Ap 7.370553 53App 7.407561 96Ap 7.418024 54App 7.538592 97Ap 7.552382 98Ap 7.681289 55App 7.696910 56App 7.712334 99Ap 7.747540 100Ap 7.988054 57App 8.035219 101Ap 8.043229 102Ap 8.099326 103Ap 8.549485 58App 8.710565 104Ap 8.782103 105Ap 9.449799 59App 9.689748 106Ap 9.717583 107Ap 9.775015 60App 9.813577 108Ap 9.883608 61App 9.908856 62App 10.025185 109Ap 10.029681 110Ap 10.295412 111Ap 10.803552 112Ap 11.056332 63App 11.097832 113Ap 11.294697 64App 12.039783 114Ap 12.169041 115Ap 12.443136 116Ap 13.089142 117Ap 14.217838 118Ap 15.404957 119Ap 60.350856 120Ap 62.589689 Final Occupation by Irrep: Ap App DOCC [ 6, 1 ] SOCC [ 1, 1 ] NA [ 7, 2 ] NB [ 6, 1 ] @DF-UHF Final Energy: -149.67052408119142 => Energetics <= Nuclear Repulsion Energy = 27.2457957433690154 One-Electron Energy = -260.0130919329063204 Two-Electron Energy = 83.0967721083459168 Total Energy = -149.6705240811913882 UHF NO Occupations: HONO-2 : 6 Ap 1.9893479 HONO-1 : 7 Ap 1.0000000 HONO-0 : 2App 1.0000000 LUNO+0 : 8 Ap 0.0106521 LUNO+1 : 3App 0.0106461 LUNO+2 : 9 Ap 0.0035519 LUNO+3 : 10 Ap 0.0013605 Computation Completed Properties will be evaluated at 0.000000, 0.000000, 0.000000 [a0] Properties computed using the SCF density matrix Multipole Moments: ------------------------------------------------------------------------------------ Multipole Electronic (a.u.) Nuclear (a.u.) Total (a.u.) ------------------------------------------------------------------------------------ L = 1. Multiply by 2.5417464519 to convert [e a0] to [Debye] Dipole X : 0.0001048 0.0000000 0.0001048 Dipole Y : 46.1092409 -46.1093175 -0.0000766 Dipole Z : 0.0000000 0.0000000 0.0000000 Magnitude : 0.0001298 ------------------------------------------------------------------------------------ *** tstop() called on DESKTOP-GEQ5B6V at Mon Jun 24 09:39:21 2024 Module time: user time = 9.99 seconds = 0.17 minutes system time = 0.46 seconds = 0.01 minutes total time = 1 seconds = 0.02 minutes Total time: user time = 26.22 seconds = 0.44 minutes system time = 1.61 seconds = 0.03 minutes total time = 4 seconds = 0.07 minutes *** tstart() called on DESKTOP-GEQ5B6V *** at Mon Jun 24 09:39:21 2024 //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>// // DFMP2 // //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< Loading Basis Set <= Name: (AUG-CC-PVTZ AUX) Role: RIFIT Keyword: DF_BASIS_MP2 atoms 1-4 entry O line 264 file /root/psi4conda/share/psi4/basis/aug-cc-pvtz-ri.gbs -------------------------------------------------------- DF-MP2 2nd-Order Density-Fitted Moller-Plesset Theory UMP2 Wavefunction, 8 Threads Rob Parrish, Justin Turney, Andy Simmonett, Ed Hohenstein, and C. David Sherrill -------------------------------------------------------- -------------------------------------------------------- NBF = 184, NAUX = 424 -------------------------------------------------------- CLASS FOCC OCC AOCC AVIR VIR FVIR ALPHA 0 9 9 175 175 0 BETA 0 7 7 177 177 0 -------------------------------------------------------- ----------------------------------------------------------- ==================> DF-MP2 Energies <==================== ----------------------------------------------------------- Reference Energy = -149.6705240811914166 [Eh] Singles Energy = -0.0000000000000000 [Eh] Same-Spin Energy = -0.1362164215183570 [Eh] Opposite-Spin Energy = -0.3423984829026345 [Eh] Correlation Energy = -0.4786149044209915 [Eh] Total Energy = -150.1491389856124101 [Eh] ----------------------------------------------------------- ================> DF-SCS-MP2 Energies <================== ----------------------------------------------------------- SCS Same-Spin Scale = 0.3333333333333333 [-] SCS Opposite-Spin Scale = 1.2000000000000000 [-] SCS Same-Spin Energy = -0.0454054738394523 [Eh] SCS Opposite-Spin Energy = -0.4108781794831614 [Eh] SCS Correlation Energy = -0.4562836533226137 [Eh] SCS Total Energy = -150.1268077345140171 [Eh] ----------------------------------------------------------- *** tstop() called on DESKTOP-GEQ5B6V at Mon Jun 24 09:39:22 2024 Module time: user time = 3.12 seconds = 0.05 minutes system time = 0.23 seconds = 0.00 minutes total time = 1 seconds = 0.02 minutes Total time: user time = 29.35 seconds = 0.49 minutes system time = 1.84 seconds = 0.03 minutes total time = 5 seconds = 0.08 minutes Psi4 stopped on: Monday, 24 June 2024 09:39AM Psi4 wall time for execution: 0:00:02.00