----------------------------------------------------------------------- Psi4: An Open-Source Ab Initio Electronic Structure Package Psi4 1.3.2 release Git: Rev {HEAD} ecbda83 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) Additional Contributions by P. Kraus, H. Kruse, M. H. Lechner, M. C. Schieber, R. A. Shaw, A. Alenaizan, R. Galvelis, Z. L. Glick, S. Lehtola, and J. P. Misiewicz ----------------------------------------------------------------------- Psi4 started on: Friday, 03 December 2021 04:01PM Process ID: 88839 Host: lesc.ifi.unicamp.br PSIDATADIR: /home/sw/anaconda3/envs/p4env/share/psi4 Memory: 500.0 MiB Threads: 1 ==> Input File <== -------------------------------------------------------------------------- memory 32gb molecule ch4_dimer { C 0.00000000 0.00000000 0.00000000 H 0.00000000 1.08452710 0.00000000 H -0.51125100 -0.36150900 0.88551270 H -0.51125100 -0.36150900 -0.88551270 H 1.02250190 -0.36150900 0.00000000 -- C 0.00000000 3.70000000 -0.00000000 H 0.00000000 2.61547290 -0.00000000 H -0.51125100 4.06150900 -0.88551270 H -0.51125100 4.06150900 0.88551270 H 1.02250190 4.06150900 0.00000000 } set basis aug-cc-pVQZ energy('ccsd(t)') -------------------------------------------------------------------------- Memory set to 29.802 GiB by Python driver. *** tstart() called on lesc.ifi.unicamp.br *** at Fri Dec 3 16:01:08 2021 => Loading Basis Set <= Name: AUG-CC-PVQZ Role: ORBITAL Keyword: BASIS atoms 1, 6 entry C line 299 file /home/sw/anaconda3/envs/p4env/share/psi4/basis/aug-cc-pvqz.gbs atoms 2-5, 7-10 entry H line 36 file /home/sw/anaconda3/envs/p4env/share/psi4/basis/aug-cc-pvqz.gbs --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel G. A. Smith RHF Reference 1 Threads, 30517 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: c2v Full point group: D1 Geometry (in Angstrom), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- C -0.000000000000 1.850000000000 0.000000006287 12.000000000000 H -0.000000000000 0.765472900000 0.000000006287 1.007825032230 H 0.885512700000 2.211509000000 -0.511250993713 1.007825032230 H -0.885512700000 2.211509000000 -0.511250993713 1.007825032230 H -0.000000000000 2.211509000000 1.022501906287 1.007825032230 C 0.000000000000 -1.850000000000 0.000000006287 12.000000000000 H 0.000000000000 -0.765472900000 0.000000006287 1.007825032230 H -0.885512700000 -2.211509000000 -0.511250993713 1.007825032230 H 0.885512700000 -2.211509000000 -0.511250993713 1.007825032230 H 0.000000000000 -2.211509000000 1.022501906287 1.007825032230 Running in c2v symmetry. Rotational constants: A = 2.66644 B = 0.14525 C = 0.14525 [cm^-1] Rotational constants: A = 79937.85813 B = 4354.59848 C = 4354.59847 [MHz] Nuclear repulsion = 41.511264373710695 Charge = 0 Multiplicity = 1 Electrons = 20 Nalpha = 10 Nbeta = 10 ==> 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: AUG-CC-PVQZ Blend: AUG-CC-PVQZ Number of shells: 152 Number of basis function: 528 Number of Cartesian functions: 650 Spherical Harmonics?: true Max angular momentum: 4 ==> Pre-Iterations <== ------------------------------------------------------- Irrep Nso Nmo Nalpha Nbeta Ndocc Nsocc ------------------------------------------------------- A1 156 156 0 0 0 0 A2 108 108 0 0 0 0 B1 108 108 0 0 0 0 B2 156 156 0 0 0 0 ------------------------------------------------------- Total 528 528 10 10 10 0 ------------------------------------------------------- ==> Integral Setup <== Using integral reordering PK algorithm. Sizing the integral batches needed. Building batch lookup table. Calculation information: Number of atoms: 10 Number of AO shells: 152 Number of primitives: 204 Number of atomic orbitals: 650 Number of basis functions: 528 Integral cutoff 1.00e-12 Number of threads: 1 Batch 1 pq = [ 0, 73484] index = [ 0,2699985870] size = 2699985870 Batch 2 pq = [ 73484, 103922] index = [ 2699985870,5399943003] size = 2699957133 Batch 3 pq = [ 103922, 127278] index = [ 5399943003,8099908281] size = 2699965278 Batch 4 pq = [ 127278, 139656] index = [ 8099908281,9751968996] size = 1652060715 Task number: 15 Buffer size: 675000000 Buffer per thread: 2 We computed 69484327 shell quartets total. Whereas there are 67611006 unique shell quartets. 2.77 percent of shell quartets recomputed by reordering. ==> DiskJK: Disk-Based J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: No Memory [MiB]: 22888 Schwarz Cutoff: 1E-12 OpenMP threads: 1 Minimum eigenvalue in the overlap matrix is 1.5062260290E-06. 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 SAD: -79.40769927981081 -7.94077e+01 0.00000e+00 @RHF iter 1: -80.27497696585750 -8.67278e-01 1.90625e-03 DIIS @RHF iter 2: -80.40078385575575 -1.25807e-01 7.68622e-04 DIIS @RHF iter 3: -80.42156176441338 -2.07779e-02 1.25057e-04 DIIS @RHF iter 4: -80.42302571603483 -1.46395e-03 1.53132e-05 DIIS @RHF iter 5: -80.42304701651429 -2.13005e-05 1.67334e-06 DIIS @RHF iter 6: -80.42304727642920 -2.59915e-07 2.16748e-07 DIIS @RHF iter 7: -80.42304727997131 -3.54211e-09 4.09086e-08 DIIS @RHF iter 8: -80.42304728011671 -1.45391e-10 8.74139e-09 DIIS Energy and wave function converged. ==> Post-Iterations <== Orbital Energies [Eh] --------------------- Doubly Occupied: 1B2 -11.201831 1A1 -11.201825 2A1 -0.952005 2B2 -0.939624 3A1 -0.588801 4A1 -0.546786 1B1 -0.546786 3B2 -0.544830 1A2 -0.544830 4B2 -0.509026 Virtual: 5A1 0.024724 5B2 0.030682 6A1 0.040824 2B1 0.040824 6B2 0.055374 2A2 0.055374 7A1 0.062864 7B2 0.090262 3B1 0.102805 8A1 0.102805 9A1 0.112634 8B2 0.113146 3A2 0.128151 9B2 0.128151 10A1 0.157016 4B1 0.178114 11A1 0.178114 5B1 0.191719 12A1 0.191719 4A2 0.194363 10B2 0.194363 11B2 0.198767 13A1 0.234542 5A2 0.254821 12B2 0.254821 14A1 0.260149 6B1 0.260149 15A1 0.262947 7B1 0.267331 13B2 0.271791 16A1 0.281366 8B1 0.285423 17A1 0.285423 14B2 0.287222 6A2 0.296190 7A2 0.299268 15B2 0.299268 16B2 0.332011 9B1 0.341241 18A1 0.341241 19A1 0.345004 8A2 0.353351 17B2 0.353351 20A1 0.365273 10B1 0.388374 21A1 0.388374 18B2 0.395198 9A2 0.401558 19B2 0.401558 22A1 0.412506 11B1 0.412506 20B2 0.413132 10A2 0.413132 11A2 0.469932 21B2 0.469932 23A1 0.489968 22B2 0.502635 24A1 0.534620 25A1 0.540841 12B1 0.540841 23B2 0.555419 26A1 0.594625 13B1 0.613820 27A1 0.613820 24B2 0.628543 12A2 0.628543 25B2 0.649938 14B1 0.674995 28A1 0.674995 15B1 0.676940 13A2 0.690128 26B2 0.691044 29A1 0.692358 27B2 0.711342 14A2 0.711342 16B1 0.721113 30A1 0.721113 17B1 0.734397 31A1 0.734397 32A1 0.737397 15A2 0.751460 28B2 0.751460 33A1 0.767181 29B2 0.781100 18B1 0.784631 19B1 0.785174 34A1 0.785174 16A2 0.788343 30B2 0.788343 17A2 0.811986 31B2 0.820106 18A2 0.820106 32B2 0.823421 33B2 0.853783 19A2 0.854041 34B2 0.854041 35A1 0.890126 20B1 0.890126 36A1 0.915112 21B1 0.915112 22B1 0.928362 37A1 0.928362 35B2 0.929988 20A2 0.929988 38A1 0.958594 21A2 0.976474 36B2 0.976474 39A1 1.009225 23B1 1.009225 37B2 1.011263 24B1 1.015991 40A1 1.025909 22A2 1.054636 38B2 1.054636 41A1 1.068691 42A1 1.132103 23A2 1.139843 39B2 1.147756 40B2 1.158121 41B2 1.184578 24A2 1.184578 43A1 1.193967 25B1 1.214285 44A1 1.214285 42B2 1.221839 45A1 1.259758 26B1 1.259758 46A1 1.265474 25A2 1.272310 43B2 1.272310 47A1 1.276028 27B1 1.276028 44B2 1.277763 28B1 1.347744 45B2 1.374665 26A2 1.374665 27A2 1.397511 46B2 1.397511 28A2 1.398172 48A1 1.423411 29B1 1.423411 47B2 1.433666 49A1 1.510559 30B1 1.515205 50A1 1.515205 29A2 1.530472 48B2 1.530472 49B2 1.569304 31B1 1.574640 51A1 1.574640 52A1 1.584108 53A1 1.621694 50B2 1.653403 32B1 1.686973 54A1 1.686973 51B2 1.691815 30A2 1.691815 52B2 1.711815 31A2 1.711815 33B1 1.805067 55A1 1.845653 34B1 1.845653 56A1 1.854454 53B2 1.857241 32A2 1.857241 57A1 1.880291 35B1 1.889045 58A1 1.889045 33A2 1.899170 34A2 1.899574 54B2 1.899574 36B1 1.901692 59A1 1.901692 55B2 1.929720 35A2 1.929720 37B1 1.958810 56B2 1.967867 38B1 1.972088 60A1 1.972088 61A1 1.994628 39B1 1.994628 36A2 2.000373 57B2 2.000373 58B2 2.019242 59B2 2.026465 37A2 2.026465 38A2 2.030718 62A1 2.051858 40B1 2.062643 63A1 2.062643 39A2 2.078122 60B2 2.078122 41B1 2.083400 61B2 2.106179 42B1 2.111281 40A2 2.144136 64A1 2.147447 65A1 2.190448 43B1 2.190614 66A1 2.190614 62B2 2.200952 67A1 2.214787 44B1 2.214787 68A1 2.228132 41A2 2.235032 63B2 2.235032 64B2 2.239856 69A1 2.273719 65B2 2.311925 70A1 2.318549 45B1 2.318549 42A2 2.330688 43A2 2.345926 66B2 2.345926 71A1 2.351677 46B1 2.351677 72A1 2.391688 44A2 2.395407 67B2 2.395407 68B2 2.448202 73A1 2.472859 69B2 2.510745 45A2 2.510745 70B2 2.527201 71B2 2.586293 46A2 2.586293 47B1 2.592726 74A1 2.592726 48B1 2.622758 72B2 2.663254 75A1 2.697269 49B1 2.697269 47A2 2.726215 73B2 2.726215 50B1 2.751890 76A1 2.751890 51B1 2.769003 48A2 2.770625 49A2 2.798446 74B2 2.798446 52B1 2.807053 77A1 2.807053 78A1 2.812081 75B2 2.896572 50A2 2.905171 51A2 2.926589 76B2 2.926589 53B1 2.988715 79A1 2.988715 52A2 2.988944 77B2 2.988944 78B2 2.989492 80A1 3.040160 54B1 3.084131 81A1 3.084131 55B1 3.102728 82A1 3.102728 53A2 3.125260 79B2 3.125260 83A1 3.140200 80B2 3.149866 56B1 3.199939 84A1 3.199939 81B2 3.240909 54A2 3.266428 82B2 3.266428 55A2 3.318300 83B2 3.318300 85A1 3.333801 56A2 3.412618 84B2 3.412619 86A1 3.463556 57B1 3.463556 87A1 3.492024 85B2 3.649633 86B2 3.669108 57A2 3.669108 58B1 3.678363 88A1 3.708026 59B1 3.711679 89A1 3.711679 58A2 3.734084 90A1 3.857706 60B1 3.857706 61B1 3.858448 59A2 3.869643 87B2 3.869643 88B2 3.898859 91A1 3.910494 89B2 3.955343 92A1 3.976904 62B1 4.020968 93A1 4.020968 90B2 4.021328 60A2 4.037188 91B2 4.037188 61A2 4.047422 62A2 4.101861 92B2 4.101861 94A1 4.106457 63B1 4.106457 93B2 4.165260 64B1 4.179465 95A1 4.179465 96A1 4.179874 63A2 4.181480 94B2 4.181480 97A1 4.259522 65B1 4.259522 95B2 4.268007 64A2 4.268007 66B1 4.331749 98A1 4.331749 99A1 4.336242 96B2 4.379442 65A2 4.379442 97B2 4.398834 67B1 4.408174 100A1 4.408174 98B2 4.503798 66A2 4.503798 99B2 4.551970 101A1 4.684820 102A1 4.742672 68B1 4.742672 100B2 4.770547 67A2 4.770547 101B2 4.864336 69B1 4.906421 103A1 4.925545 70B1 4.996533 104A1 4.996533 102B2 5.022734 68A2 5.022734 69A2 5.039135 70A2 5.162857 103B2 5.162857 105A1 5.184774 104B2 5.299993 105B2 5.557633 106A1 6.143936 71B1 6.143936 72B1 6.178686 107A1 6.178686 73B1 6.217901 71A2 6.240361 108A1 6.242926 106B2 6.310614 72A2 6.310614 73A2 6.425601 107B2 6.425601 109A1 6.497194 74B1 6.497194 110A1 6.538880 74A2 6.687075 108B2 6.687075 75B1 6.708916 109B2 6.751638 76B1 6.791285 111A1 6.791285 77B1 6.792710 75A2 6.799057 76A2 6.827843 112A1 6.855014 110B2 6.872169 78B1 6.903975 79B1 6.909695 113A1 6.909695 77A2 6.928125 111B2 6.928125 114A1 6.928418 78A2 6.942163 79A2 6.964753 112B2 6.964753 80B1 7.000423 115A1 7.000423 80A2 7.036756 113B2 7.036756 81B1 7.039087 116A1 7.039087 81A2 7.112723 114B2 7.112723 115B2 7.126498 117A1 7.211882 82B1 7.211882 118A1 7.238790 116B2 7.311403 117B2 7.362375 82A2 7.362375 119A1 7.433409 118B2 7.539792 120A1 7.591315 83B1 7.618928 121A1 7.618928 119B2 7.636213 83A2 7.677030 120B2 7.677030 121B2 7.820631 122A1 7.862059 84B1 7.862059 84A2 7.864739 85B1 7.865639 123A1 7.879793 86B1 7.879793 122B2 7.902124 85A2 7.902124 124A1 7.949638 87B1 7.949638 123B2 7.963256 86A2 7.963256 125A1 7.967355 124B2 7.991492 87A2 8.090510 125B2 8.090510 126A1 8.150414 88B1 8.150414 126B2 8.230842 127A1 8.258762 127B2 8.402696 88A2 8.402696 128A1 8.489809 89B1 8.512072 129A1 8.512072 130A1 8.552184 131A1 8.596495 90B1 8.596495 128B2 8.602721 89A2 8.602721 129B2 8.659963 90A2 8.659963 130B2 8.679590 132A1 8.726448 91B1 8.726448 131B2 8.747389 91A2 9.000122 132B2 9.000122 92B1 9.091415 133A1 9.116372 93B1 9.136440 134A1 9.136440 92A2 9.171841 133B2 9.206550 93A2 9.219333 134B2 9.219333 94B1 9.237218 135A1 9.237218 136A1 9.243871 95B1 9.282544 94A2 9.287536 135B2 9.287536 95A2 9.320830 96B1 9.355199 137A1 9.355199 136B2 9.422079 97B1 9.521997 138A1 9.521997 96A2 9.523552 137B2 9.523552 139A1 9.531559 138B2 9.610944 97A2 9.610944 98B1 9.620238 140A1 9.620238 98A2 9.791356 139B2 9.791356 141A1 9.902419 99B1 10.005754 142A1 10.005754 140B2 10.018028 100B1 10.045605 99A2 10.107260 141B2 10.107260 100A2 10.119304 101B1 10.148467 143A1 10.148467 101A2 10.207873 142B2 10.207873 143B2 10.226934 144A1 10.260656 102B1 10.272880 145A1 10.272880 103B1 10.304468 146A1 10.304468 144B2 10.392826 102A2 10.392826 145B2 10.453035 146B2 10.526727 103A2 10.526727 147A1 10.584535 104B1 10.584535 148A1 10.676818 147B2 10.775230 104A2 10.786591 148B2 10.786591 149A1 10.985753 105B1 11.022020 150A1 11.022020 149B2 11.076627 105A2 11.076627 150B2 11.113721 151A1 11.136538 151B2 11.267241 106B1 11.516387 106A2 11.532237 107B1 11.577460 152A1 11.577460 107A2 11.674376 152B2 11.674376 153A1 13.199647 108B1 13.272196 154A1 13.272197 108A2 13.354077 153B2 13.354078 154B2 13.815484 155A1 13.914799 155B2 14.637483 156A1 29.853801 156B2 29.906172 Final Occupation by Irrep: A1 A2 B1 B2 DOCC [ 4, 1, 1, 4 ] @RHF Final Energy: -80.42304728011671 => Energetics <= Nuclear Repulsion Energy = 41.5112643737106950 One-Electron Energy = -188.7159369444821380 Two-Electron Energy = 66.7816252906547305 Total Energy = -80.4230472801167053 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: 0.0000 Z: 0.0000 Dipole Moment: [e a0] X: 0.0000 Y: -0.0000 Z: 0.0000 Total: 0.0000 Dipole Moment: [D] X: 0.0000 Y: -0.0000 Z: 0.0000 Total: 0.0000 *** tstop() called on lesc.ifi.unicamp.br at Fri Dec 3 16:37:09 2021 Module time: user time = 1354.01 seconds = 22.57 minutes system time = 950.34 seconds = 15.84 minutes total time = 2161 seconds = 36.02 minutes Total time: user time = 1354.01 seconds = 22.57 minutes system time = 950.34 seconds = 15.84 minutes total time = 2161 seconds = 36.02 minutes MINTS: Wrapper to libmints. by Justin Turney Calculation information: Number of threads: 1 Number of atoms: 10 Number of AO shells: 152 Number of SO shells: 62 Number of primitives: 204 Number of atomic orbitals: 650 Number of basis functions: 528 Number of irreps: 4 Integral cutoff 0.00e+00 Number of functions per irrep: [ 156 108 108 156 ] OEINTS: Overlap, kinetic, potential, dipole, and quadrupole integrals stored in file 35. Computing two-electron integrals...done Computed 2421868306 non-zero two-electron integrals. Stored in file 33. *** tstart() called on lesc.ifi.unicamp.br *** at Fri Dec 3 16:51:51 2021 Wfn Parameters: -------------------- Wavefunction = CCSD_T Number of irreps = 4 Number of MOs = 528 Number of active MOs = 528 AO-Basis = NONE Semicanonical = false Reference = RHF Print Level = 1 IRREP # MOs # FZDC # DOCC # SOCC # VIRT # FZVR ----- ----- ------ ------ ------ ------ ------ A1 156 0 4 0 152 0 A2 108 0 1 0 107 0 B1 108 0 1 0 107 0 B2 156 0 4 0 152 0 Transforming integrals... IWL integrals will be deleted. (OO|OO)... Presorting SO-basis two-electron integrals. Sorting File: SO Ints (nn|nn) nbuckets = 2 Traceback (most recent call last): File "/home/sw/anaconda3/envs/p4env/bin/psi4", line 287, in exec(content) File "", line 35, in File "/home/sw/anaconda3/envs/p4env/lib//python3.7/site-packages/psi4/driver/driver.py", line 556, in energy wfn = procedures['energy'][lowername](lowername, molecule=molecule, **kwargs) File "/home/sw/anaconda3/envs/p4env/lib//python3.7/site-packages/psi4/driver/procrouting/proc.py", line 856, in select_ccsd_t_ return func(name, **kwargs) File "/home/sw/anaconda3/envs/p4env/lib//python3.7/site-packages/psi4/driver/procrouting/proc.py", line 2280, in run_ccenergy core.cctransort(ref_wfn) RuntimeError: Fatal Error: PSIO Error Error occurred in file: /scratch/psilocaluser/conda-builds/psi4-multiout_1557940846948/work/psi4/src/psi4/libpsio/error.cc on line: 128 The most recent 5 function calls were: psi::PSIO::rw(unsigned long, char*, psi::psio_address, unsigned long, int) psi::IntegralTransform::transform_tei_first_half(std::shared_ptr, std::shared_ptr) Printing out the relevant lines from the Psithon --> Python processed input file: H -0.51125100 4.06150900 0.88551270 H 1.02250190 4.06150900 0.00000000 ""","ch4_dimer") core.IO.set_default_namespace("ch4_dimer") core.set_global_option("BASIS", "aug-cc-pVQZ") --> energy('ccsd(t)') Psi4 stopped on: Friday, 03 December 2021 05:00PM Psi4 wall time for execution: 0:59:12.51 *** Psi4 encountered an error. 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