----------------------------------------------------------------------- Psi4: An Open-Source Ab Initio Electronic Structure Package Psi4 1.7 release Git: Rev {HEAD} 6ce35a5 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: Friday, 23 June 2023 11:53AM Process ID: 868143 Host: luna74.fzu.cz PSIDATADIR: /storage/praha1/home/mmithun/miniconda3/share/psi4 Memory: 500.0 MiB Threads: 2 ==> Input File <== -------------------------------------------------------------------------- memory 50GB molecule dimer { 0 1 N -4.912476052773 -0.240906048411 -0.454102977275 C -3.558066814471 -0.468960834620 -0.352199435403 C -3.002370112563 0.805312698462 -0.179794526071 N -3.977513871134 1.789322746060 -0.175198888759 C -5.098258658319 1.124366688043 -0.340941710258 C -1.592759479874 0.863483346206 -0.046948759304 N -0.918397912501 -0.310149202713 -0.097741427891 C -1.591620699450 -1.467059749712 -0.269211453889 N -2.906429694590 -1.643752925003 -0.405368214674 H 0.110363162857 2.004505274361 0.205319340699 N -0.913812304897 2.008795681429 0.124196344025 H -5.622486929790 -0.950303919327 -0.586469281699 H -6.090999499579 1.568401075694 -0.389512121692 H -1.434724200397 2.874605694705 0.152741228754 H -0.955641163552 -2.358051919702 -0.296719887214 C 4.018105805762 0.579709545714 0.385699215928 C 4.544449463700 -0.668375484144 0.320109508135 N 3.761175140822 -1.789730625330 0.160794859099 C 2.371523272523 -1.746759412429 0.052025936964 N 1.851785242357 -0.470921056997 0.122656200879 C 2.560590188573 0.709171466581 0.281433783193 O 1.697343166563 -2.754409135170 -0.091296586218 C 4.823939331413 1.832467103084 0.556699474749 O 1.978044200947 1.799005004820 0.330229143049 H 5.618449846571 -0.852398626466 0.390192807241 H 4.169655481035 -2.715386973400 0.112146826484 H 0.798402993760 -0.401716522356 0.042371721525 H 5.900483012221 1.615992059111 0.625618906388 H 4.653733764299 2.521737631920 -0.286469438029 H 4.511650205357 2.374300651591 1.464317556683 units angstrom } set { basis aug-cc-pVDZ scf_type df maxiter 500 step_type nr } energy('ccsd') -------------------------------------------------------------------------- Memory set to 46.566 GiB by Python driver. Scratch directory: /scratch.ssd/mmithun/job_16393256.meta-pbs.metacentrum.cz/ *** tstart() called on luna74.fzu.cz *** at Fri Jun 23 11:53:31 2023 => Loading Basis Set <= Name: AUG-CC-PVDZ Role: ORBITAL Keyword: BASIS atoms 1, 4, 7, 9, 11, 18, 20 entry N line 218 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/aug-cc-pvdz.gbs atoms 2-3, 5-6, 8, 16-17, 19, 21, 23 entry C line 182 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/aug-cc-pvdz.gbs atoms 10, 12-15, 25-30 entry H line 40 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/aug-cc-pvdz.gbs atoms 22, 24 entry O line 254 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/aug-cc-pvdz.gbs --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel G. A. Smith RHF Reference 2 Threads, 47683 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Angstrom), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- N -4.912476052773 -0.240906048411 -0.454102977275 14.003074004430 C -3.558066814471 -0.468960834620 -0.352199435403 12.000000000000 C -3.002370112563 0.805312698462 -0.179794526071 12.000000000000 N -3.977513871134 1.789322746060 -0.175198888759 14.003074004430 C -5.098258658319 1.124366688043 -0.340941710258 12.000000000000 C -1.592759479874 0.863483346206 -0.046948759304 12.000000000000 N -0.918397912501 -0.310149202713 -0.097741427891 14.003074004430 C -1.591620699450 -1.467059749712 -0.269211453889 12.000000000000 N -2.906429694590 -1.643752925003 -0.405368214674 14.003074004430 H 0.110363162857 2.004505274361 0.205319340699 1.007825032230 N -0.913812304897 2.008795681429 0.124196344025 14.003074004430 H -5.622486929790 -0.950303919327 -0.586469281699 1.007825032230 H -6.090999499579 1.568401075694 -0.389512121692 1.007825032230 H -1.434724200397 2.874605694705 0.152741228754 1.007825032230 H -0.955641163552 -2.358051919702 -0.296719887214 1.007825032230 C 4.018105805762 0.579709545714 0.385699215928 12.000000000000 C 4.544449463700 -0.668375484144 0.320109508135 12.000000000000 N 3.761175140822 -1.789730625330 0.160794859099 14.003074004430 C 2.371523272523 -1.746759412429 0.052025936964 12.000000000000 N 1.851785242357 -0.470921056997 0.122656200879 14.003074004430 C 2.560590188573 0.709171466581 0.281433783193 12.000000000000 O 1.697343166563 -2.754409135170 -0.091296586218 15.994914619570 C 4.823939331413 1.832467103084 0.556699474749 12.000000000000 O 1.978044200947 1.799005004820 0.330229143049 15.994914619570 H 5.618449846571 -0.852398626466 0.390192807241 1.007825032230 H 4.169655481035 -2.715386973400 0.112146826484 1.007825032230 H 0.798402993760 -0.401716522356 0.042371721525 1.007825032230 H 5.900483012221 1.615992059111 0.625618906388 1.007825032230 H 4.653733764299 2.521737631920 -0.286469438029 1.007825032230 H 4.511650205357 2.374300651591 1.464317556683 1.007825032230 Running in c1 symmetry. Rotational constants: A = 0.03032 B = 0.00605 C = 0.00505 [cm^-1] Rotational constants: A = 909.00770 B = 181.50142 C = 151.43716 [MHz] Nuclear repulsion = 1365.568748563380950 Charge = 0 Multiplicity = 1 Electrons = 136 Nalpha = 68 Nbeta = 68 ==> 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-PVDZ Blend: AUG-CC-PVDZ Number of shells: 226 Number of basis functions: 536 Number of Cartesian functions: 574 Spherical Harmonics?: true Max angular momentum: 2 => Loading Basis Set <= Name: (AUG-CC-PVDZ AUX) Role: JKFIT Keyword: DF_BASIS_SCF atoms 1, 4, 7, 9, 11, 18, 20 entry N line 212 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/aug-cc-pvdz-jkfit.gbs atoms 2-3, 5-6, 8, 16-17, 19, 21, 23 entry C line 154 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/aug-cc-pvdz-jkfit.gbs atoms 10, 12-15, 25-30 entry H line 70 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/aug-cc-pvdz-jkfit.gbs atoms 22, 24 entry O line 270 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/aug-cc-pvdz-jkfit.gbs ==> Integral Setup <== DFHelper Memory: AOs need 3.753 GiB; user supplied 34.925 GiB. Using in-core AOs. ==> MemDFJK: Density-Fitted J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: No OpenMP threads: 2 Memory [MiB]: 35762 Algorithm: Core Schwarz Cutoff: 1E-12 Mask sparsity (%): 13.5748 Fitting Condition: 1E-10 => Auxiliary Basis Set <= Basis Set: (AUG-CC-PVDZ AUX) Blend: AUG-CC-PVDZ-JKFIT Number of shells: 664 Number of basis functions: 1986 Number of Cartesian functions: 2304 Spherical Harmonics?: true Max angular momentum: 3 Minimum eigenvalue in the overlap matrix is 1.8088553167E-06. Reciprocal condition number of the overlap matrix is 1.1247764003E-07. Using symmetric orthogonalization. ==> Pre-Iterations <== SCF Guess: Superposition of Atomic Densities via on-the-fly atomic UHF (no occupation information). ------------------------- Irrep Nso Nmo ------------------------- A 536 536 ------------------------- Total 536 536 ------------------------- ==> Iterations <== Total Energy Delta E RMS |[F,P]| @DF-RHF iter SAD: -915.50295711832678 -9.15503e+02 0.00000e+00 @DF-RHF iter 1: -915.66985173575995 -1.66895e-01 1.81938e-03 ADIIS/DIIS @DF-RHF iter 2: -916.04368516332920 -3.73833e-01 1.00596e-03 ADIIS/DIIS @DF-RHF iter 3: -916.15633740167755 -1.12652e-01 2.39697e-04 ADIIS/DIIS @DF-RHF iter 4: -916.16514784134961 -8.81044e-03 9.54967e-05 DIIS @DF-RHF iter 5: -916.16672917802589 -1.58134e-03 1.82603e-05 DIIS @DF-RHF iter 6: -916.16687657219700 -1.47394e-04 9.77038e-06 DIIS @DF-RHF iter 7: -916.16691421355085 -3.76414e-05 3.92439e-06 DIIS @DF-RHF iter 8: -916.16692135153733 -7.13799e-06 1.50323e-06 DIIS @DF-RHF iter 9: -916.16692222983443 -8.78297e-07 5.86625e-07 DIIS @DF-RHF iter 10: -916.16692239522854 -1.65394e-07 2.36198e-07 DIIS @DF-RHF iter 11: -916.16692242438558 -2.91570e-08 1.00557e-07 DIIS @DF-RHF iter 12: -916.16692243045907 -6.07349e-09 4.16117e-08 DIIS @DF-RHF iter 13: -916.16692243124123 -7.82165e-10 1.83094e-08 DIIS @DF-RHF iter 14: -916.16692243141460 -1.73372e-10 7.80691e-09 DIIS Energy and wave function converged. ==> Post-Iterations <== Orbital Energies [Eh] --------------------- Doubly Occupied: 1A -20.548536 2A -20.543611 3A -15.638063 4A -15.637177 5A -15.607664 6A -15.579403 7A -15.577293 8A -15.563809 9A -15.563079 10A -11.413309 11A -11.382159 12A -11.347074 13A -11.331356 14A -11.329629 15A -11.323381 16A -11.318950 17A -11.260057 18A -11.256313 19A -11.244392 20A -1.422927 21A -1.392642 22A -1.365894 23A -1.300004 24A -1.297540 25A -1.244593 26A -1.228961 27A -1.185301 28A -1.152328 29A -1.099678 30A -1.032329 31A -0.961966 32A -0.906741 33A -0.892370 34A -0.883873 35A -0.874237 36A -0.842599 37A -0.775164 38A -0.761745 39A -0.761062 40A -0.734932 41A -0.702170 42A -0.695935 43A -0.671532 44A -0.669196 45A -0.653355 46A -0.635233 47A -0.633647 48A -0.632282 49A -0.609154 50A -0.605265 51A -0.589136 52A -0.582532 53A -0.561721 54A -0.556933 55A -0.550026 56A -0.544826 57A -0.502066 58A -0.493967 59A -0.492965 60A -0.474838 61A -0.453492 62A -0.441074 63A -0.421823 64A -0.417353 65A -0.409382 66A -0.374508 67A -0.345158 68A -0.303278 Virtual: 69A 0.023969 70A 0.029355 71A 0.038985 72A 0.048270 73A 0.049391 74A 0.056979 75A 0.061692 76A 0.066814 77A 0.070843 78A 0.083823 79A 0.084189 80A 0.084313 81A 0.091843 82A 0.098048 83A 0.099792 84A 0.105760 85A 0.116750 86A 0.119821 87A 0.125871 88A 0.128059 89A 0.131832 90A 0.132120 91A 0.137057 92A 0.138313 93A 0.141678 94A 0.143409 95A 0.146561 96A 0.149500 97A 0.157277 98A 0.159477 99A 0.161166 100A 0.166450 101A 0.168250 102A 0.171896 103A 0.174194 104A 0.174305 105A 0.181047 106A 0.183655 107A 0.187831 108A 0.189170 109A 0.201183 110A 0.204495 111A 0.205171 112A 0.208532 113A 0.212070 114A 0.219620 115A 0.221601 116A 0.228850 117A 0.230717 118A 0.234956 119A 0.243300 120A 0.246789 121A 0.254014 122A 0.256329 123A 0.265665 124A 0.266029 125A 0.266536 126A 0.269193 127A 0.272540 128A 0.276637 129A 0.284743 130A 0.286644 131A 0.289091 132A 0.293376 133A 0.299523 134A 0.301871 135A 0.302837 136A 0.304916 137A 0.314172 138A 0.314444 139A 0.317570 140A 0.326877 141A 0.329986 142A 0.336076 143A 0.336442 144A 0.343647 145A 0.349236 146A 0.355941 147A 0.359610 148A 0.364476 149A 0.367953 150A 0.371199 151A 0.373530 152A 0.376441 153A 0.376963 154A 0.384359 155A 0.390690 156A 0.393638 157A 0.395947 158A 0.397649 159A 0.399506 160A 0.407843 161A 0.416762 162A 0.420855 163A 0.422950 164A 0.423629 165A 0.432288 166A 0.439015 167A 0.439943 168A 0.442797 169A 0.451059 170A 0.451513 171A 0.456005 172A 0.459561 173A 0.461078 174A 0.463377 175A 0.466588 176A 0.470686 177A 0.471583 178A 0.473305 179A 0.477022 180A 0.483967 181A 0.489625 182A 0.490435 183A 0.496013 184A 0.503562 185A 0.517502 186A 0.521086 187A 0.523624 188A 0.525408 189A 0.529058 190A 0.545016 191A 0.549904 192A 0.552579 193A 0.554836 194A 0.559410 195A 0.560426 196A 0.568510 197A 0.576889 198A 0.581343 199A 0.584791 200A 0.587567 201A 0.592514 202A 0.605611 203A 0.606765 204A 0.612084 205A 0.619070 206A 0.620077 207A 0.627372 208A 0.633357 209A 0.638303 210A 0.642560 211A 0.644402 212A 0.644802 213A 0.649367 214A 0.654780 215A 0.662361 216A 0.669580 217A 0.674008 218A 0.675708 219A 0.678416 220A 0.680160 221A 0.688871 222A 0.693351 223A 0.694515 224A 0.700504 225A 0.702643 226A 0.705787 227A 0.720758 228A 0.722805 229A 0.727844 230A 0.734087 231A 0.736758 232A 0.739531 233A 0.745829 234A 0.750087 235A 0.755944 236A 0.769157 237A 0.775554 238A 0.786583 239A 0.790844 240A 0.794031 241A 0.803121 242A 0.803502 243A 0.814722 244A 0.815677 245A 0.821682 246A 0.827208 247A 0.831505 248A 0.833914 249A 0.839166 250A 0.842754 251A 0.848382 252A 0.853578 253A 0.860447 254A 0.861299 255A 0.865638 256A 0.874484 257A 0.877610 258A 0.888359 259A 0.889678 260A 0.893728 261A 0.894502 262A 0.896541 263A 0.904911 264A 0.911364 265A 0.919967 266A 0.926059 267A 0.929745 268A 0.939686 269A 0.944229 270A 0.951702 271A 0.955845 272A 0.966760 273A 0.977074 274A 0.984561 275A 0.986722 276A 0.991480 277A 0.995567 278A 1.002876 279A 1.007187 280A 1.009784 281A 1.018643 282A 1.025017 283A 1.028529 284A 1.043716 285A 1.046033 286A 1.054757 287A 1.057875 288A 1.061350 289A 1.075060 290A 1.083254 291A 1.089946 292A 1.090743 293A 1.100600 294A 1.101630 295A 1.106288 296A 1.112656 297A 1.122745 298A 1.123861 299A 1.127931 300A 1.141333 301A 1.149980 302A 1.154201 303A 1.162629 304A 1.165137 305A 1.173145 306A 1.175454 307A 1.188073 308A 1.192063 309A 1.200992 310A 1.205809 311A 1.212279 312A 1.223522 313A 1.234723 314A 1.241720 315A 1.255098 316A 1.264774 317A 1.270256 318A 1.275627 319A 1.285276 320A 1.286568 321A 1.296800 322A 1.301129 323A 1.313094 324A 1.315095 325A 1.324433 326A 1.350026 327A 1.360504 328A 1.373191 329A 1.375431 330A 1.382940 331A 1.395301 332A 1.411113 333A 1.420038 334A 1.425976 335A 1.449499 336A 1.461347 337A 1.467633 338A 1.490231 339A 1.499960 340A 1.508258 341A 1.532548 342A 1.543032 343A 1.555037 344A 1.564673 345A 1.571882 346A 1.573639 347A 1.584038 348A 1.598991 349A 1.602241 350A 1.615607 351A 1.616808 352A 1.625975 353A 1.632545 354A 1.646819 355A 1.663314 356A 1.664852 357A 1.680429 358A 1.691805 359A 1.693734 360A 1.694048 361A 1.702512 362A 1.708203 363A 1.720384 364A 1.722018 365A 1.736942 366A 1.741031 367A 1.751377 368A 1.752763 369A 1.763040 370A 1.771870 371A 1.791252 372A 1.800095 373A 1.802660 374A 1.810073 375A 1.813366 376A 1.829333 377A 1.836867 378A 1.846868 379A 1.858758 380A 1.859700 381A 1.878033 382A 1.880134 383A 1.896732 384A 1.901290 385A 1.907709 386A 1.913919 387A 1.922965 388A 1.939997 389A 1.961131 390A 1.963592 391A 1.972385 392A 1.978181 393A 1.990665 394A 1.996945 395A 2.002055 396A 2.009175 397A 2.019845 398A 2.053298 399A 2.055321 400A 2.073217 401A 2.080592 402A 2.095666 403A 2.102418 404A 2.104496 405A 2.109949 406A 2.113978 407A 2.125740 408A 2.126353 409A 2.139744 410A 2.153619 411A 2.175952 412A 2.185343 413A 2.198176 414A 2.208965 415A 2.220850 416A 2.223240 417A 2.242154 418A 2.244772 419A 2.256924 420A 2.263294 421A 2.276613 422A 2.283625 423A 2.291109 424A 2.304025 425A 2.312743 426A 2.326980 427A 2.328827 428A 2.346004 429A 2.349687 430A 2.353854 431A 2.376128 432A 2.376447 433A 2.392086 434A 2.394708 435A 2.404355 436A 2.423621 437A 2.432203 438A 2.442516 439A 2.446880 440A 2.453826 441A 2.464064 442A 2.483487 443A 2.493748 444A 2.507291 445A 2.512993 446A 2.525951 447A 2.540860 448A 2.557419 449A 2.568029 450A 2.577421 451A 2.596993 452A 2.602785 453A 2.629582 454A 2.639841 455A 2.656306 456A 2.664128 457A 2.668934 458A 2.671062 459A 2.690361 460A 2.708692 461A 2.728096 462A 2.741306 463A 2.746628 464A 2.750497 465A 2.774262 466A 2.789236 467A 2.791551 468A 2.799254 469A 2.805193 470A 2.806873 471A 2.810795 472A 2.815760 473A 2.833989 474A 2.838763 475A 2.839196 476A 2.858919 477A 2.865516 478A 2.869382 479A 2.883885 480A 2.907384 481A 2.913243 482A 2.919942 483A 2.924019 484A 2.930072 485A 2.947896 486A 2.961821 487A 2.976744 488A 2.983764 489A 3.004188 490A 3.020591 491A 3.031621 492A 3.049697 493A 3.082343 494A 3.088379 495A 3.105362 496A 3.114256 497A 3.134761 498A 3.180867 499A 3.213703 500A 3.236737 501A 3.263719 502A 3.282097 503A 3.296752 504A 3.314248 505A 3.330709 506A 3.333173 507A 3.362997 508A 3.394899 509A 3.417247 510A 3.452490 511A 3.481291 512A 3.498150 513A 3.504800 514A 3.533108 515A 3.570202 516A 3.622845 517A 3.657873 518A 3.748769 519A 3.763961 520A 3.765655 521A 3.805120 522A 3.835210 523A 3.841568 524A 3.864011 525A 3.866990 526A 3.908239 527A 3.922158 528A 3.964375 529A 4.016280 530A 4.089391 531A 4.146159 532A 4.171627 533A 4.204029 534A 4.346678 535A 4.409826 536A 4.728466 Final Occupation by Irrep: A DOCC [ 68 ] NA [ 68 ] NB [ 68 ] @DF-RHF Final Energy: -916.16692243141460 => Energetics <= Nuclear Repulsion Energy = 1365.5687485633809501 One-Electron Energy = -3962.2613666787065085 Two-Electron Energy = 1680.5256956839111808 Total Energy = -916.1669224314146049 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 : -10.2214802 10.9707922 0.7493120 Dipole Y : -5.3303682 5.3237243 -0.0066439 Dipole Z : -1.3064092 1.3471510 0.0407417 Magnitude : 0.7504482 ------------------------------------------------------------------------------------ *** tstop() called on luna74.fzu.cz at Fri Jun 23 11:55:51 2023 Module time: user time = 270.66 seconds = 4.51 minutes system time = 2.78 seconds = 0.05 minutes total time = 140 seconds = 2.33 minutes Total time: user time = 270.66 seconds = 4.51 minutes system time = 2.78 seconds = 0.05 minutes total time = 140 seconds = 2.33 minutes MINTS: Wrapper to libmints. by Justin Turney Calculation information: Number of threads: 2 Number of atoms: 30 Number of AO shells: 226 Number of SO shells: 226 Number of primitives: 552 Number of atomic orbitals: 574 Number of basis functions: 536 Number of irreps: 1 Integral cutoff 1.00e-12 Number of functions per irrep: [ 536 ] OEINTS: Overlap, kinetic, potential, dipole, and quadrupole integrals stored in file 35. Computing two-electron integrals...done Computed 6315078453 non-zero two-electron integrals. Stored in file 33. *** tstart() called on luna74.fzu.cz *** at Fri Jun 23 12:28:08 2023 Wfn Parameters: -------------------- Wavefunction = CCSD Number of irreps = 1 Number of MOs = 536 Number of active MOs = 536 AO-Basis = NONE Semicanonical = false Reference = RHF Print Level = 1 IRREP # MOs # FZDC # DOCC # SOCC # VIRT # FZVR ----- ----- ------ ------ ------ ------ ------ A 536 0 68 0 468 0 Transforming integrals... IWL integrals will be deleted. (OO|OO)... Presorting SO-basis two-electron integrals. Sorting File: SO Ints (nn|nn) nbuckets = 4 Constructing frozen core operators Starting first half-transformation. Sorting half-transformed integrals. First half integral transformation complete. Starting second half-transformation. Two-electron integral transformation complete. (OO|OV)... Starting second half-transformation. Two-electron integral transformation complete. (OO|VV)... Starting second half-transformation. Two-electron integral transformation complete. (OV|OO)... Starting first half-transformation. Sorting half-transformed integrals. First half integral transformation complete. Starting second half-transformation. Two-electron integral transformation complete. (OV|OV)... Starting second half-transformation. Two-electron integral transformation complete. (OV|VV)... Starting second half-transformation. Two-electron integral transformation complete. (VV|OO)... Starting first half-transformation. Sorting half-transformed integrals. First half integral transformation complete. Starting second half-transformation. Two-electron integral transformation complete. (VV|OV)... Starting second half-transformation. Two-electron integral transformation complete. (VV|VV)... Starting second half-transformation. Two-electron integral transformation complete. Frozen core energy = 0.00000000000000 Size of irrep 0 of integrals: 47971.513 (MW) / 383772.101 (MB) Total: 47971.513 (MW) / 383772.101 (MB) Size of irrep 0 of integrals: 6970.220 (MW) / 55761.758 (MB) Total: 6970.220 (MW) / 55761.758 (MB) Size of irrep 0 of tijab amplitudes: 1012.767 (MW) / 8102.136 (MB) Total: 1012.767 (MW) / 8102.136 (MB) Traceback (most recent call last): File "/storage/praha1/home/mmithun/miniconda3/bin/psi4", line 338, in exec(content) File "", line 59, in File "/storage/praha1/home/mmithun/miniconda3/lib//python3.10/site-packages/psi4/driver/driver.py", line 526, in energy wfn = procedures['energy'][lowername](lowername, molecule=molecule, **kwargs) File "/storage/praha1/home/mmithun/miniconda3/lib//python3.10/site-packages/psi4/driver/procrouting/proc.py", line 868, in select_ccsd return func(name, **kwargs) File "/storage/praha1/home/mmithun/miniconda3/lib//python3.10/site-packages/psi4/driver/procrouting/proc.py", line 2898, in run_ccenergy core.cctransort(ref_wfn) RuntimeError: Fatal Error: PSIO_ERROR: 21 (File not opened) You need to open file 102 before you attempt this operation, If you're a user, contact developers immediately. This is a bug. If you're a developer, get yourself some coffee. Error occurred in file: /scratch/psilocaluser/conda-builds/psi4-multiout_1670993662927/work/psi4/src/psi4/libpsio/error.cc on line: 134 The most recent 5 function calls were: psi::PSIO::wt_toclen(unsigned long, unsigned long) psi::PSIO::write(unsigned long, char const*, char*, unsigned long, psi::psio_address, psi::psio_address*) Printing out the relevant lines from the Psithon --> Python processed input file: core.IO.set_default_namespace("dimer") core.set_global_option("BASIS", "aug-cc-pVDZ") core.set_global_option("SCF_TYPE", "df") core.set_global_option("MAXITER", 500) core.set_global_option("STEP_TYPE", "nr") --> energy('ccsd') !----------------------------------------------------------------------------------! ! ! ! Fatal Error: PSIO_ERROR: 21 (File not opened) ! ! You need to open file 102 before you attempt this operation, ! ! If you're a user, contact developers immediately. This is a bug. ! ! If you're a developer, get yourself some coffee. ! ! Error occurred in file: /scratch/psilocaluser/conda- ! ! builds/psi4-multiout_1670993662927/work/psi4/src/psi4/libpsio/error.cc on ! ! line: 134 ! ! The most recent 5 function calls were: ! ! psi::PSIO::wt_toclen(unsigned long, unsigned long) ! ! psi::PSIO::write(unsigned long, char const*, char*, unsigned long, ! ! psi::psio_address, psi::psio_address*) ! ! ! !----------------------------------------------------------------------------------! Psi4 stopped on: Saturday, 24 June 2023 12:35AM Psi4 wall time for execution: 12:41:55.16 *** Psi4 encountered an error. Buy a developer more coffee! *** Resources and help at github.com/psi4/psi4.