----------------------------------------------------------------------- Psi4: An Open-Source Ab Initio Electronic Structure Package Psi4 1.1 release Git: Rev {HEAD} add49b9 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. in press (2017). (doi: 10.1021/acs.jctc.7b00174) ----------------------------------------------------------------------- Psi4 started on: Monday, 18 June 2018 08:24PM Process ID: 99165 PSIDATADIR: /home2/shreyac/psi4conda/share/psi4 Memory: 500.0 MiB Threads: 1 ==> Input File <== -------------------------------------------------------------------------- # ch3f_acetone scan import numpy as np memory 24 GB molecule ch3f_acetone { 0 1 C 1.31232612 -0.07365212 0.00011400 O 0.09374250 -0.05478943 0.00007379 C 2.13049158 -1.34125691 -0.00005545 C 2.08675355 1.22113732 -0.00005046 H 2.77747996 -1.36452699 0.87768353 H 1.47574551 -2.20724853 -0.00107405 H 2.77868076 -1.36341744 -0.87696247 H 2.73257089 1.26647197 0.87768757 H 2.73380960 1.26540934 -0.87695843 H 1.40283472 2.06427896 -0.00106674 -- 0 1 C -3.29429195 -0.00234627 -0.00003603 H -3.62888995 0.89494573 -0.51486203 H -3.64274795 0.00288673 1.02985997 H -3.65649895 -0.88869227 -0.51514103 F 2 R 1 180 3 66.14352 X 2 1 15 A 11 47.43958 } R1_vals=np.arange(2,5,.2) print R1_vals A2_vals=range(90,180,10) table=Table(rows=['R','A'], cols=['E(Electrostatics)','E(Exchange)','E(Induction)','E(Dispersion)','E(Total Energy)']) set basis = aug-cc-pvtz for R in R1_vals: ch3f_acetone.R=R for A in A2_vals: ch3f_acetone.A=A energy('sapt2+3',molecule=ch3f_acetone) Eelst = get_variable('SAPT2+3 ELST ENERGY') Eexch = get_variable('SAPT2+3 EXCH ENERGY') Eind = get_variable('SAPT2+3 IND ENERGY') Edisp = get_variable('SAPT2+3 DISP ENERGY') ET = get_variable('SAPT2+3 TOTAL ENERGY') table[R][A] = [Eelst, Eexch, Eind,Edisp,ET] print(table) -------------------------------------------------------------------------- Memory set to 22.352 GiB by Python driver. Setting geometry variable R to 2.000000 Setting geometry variable A to 90.000000 //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>// // Dimer HF // //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< Loading Basis Set <= Name: AUG-CC-PVTZ Role: ORBITAL Keyword: BASIS atoms 1, 3-4, 11 entry C line 221 file /home2/shreyac/psi4conda/share/psi4/basis/aug-cc-pvtz.gbs atoms 2 entry O line 313 file /home2/shreyac/psi4conda/share/psi4/basis/aug-cc-pvtz.gbs atoms 5-10, 12-14 entry H line 34 file /home2/shreyac/psi4conda/share/psi4/basis/aug-cc-pvtz.gbs atoms 15 entry F line 359 file /home2/shreyac/psi4conda/share/psi4/basis/aug-cc-pvtz.gbs --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, and Andy Simmonett RHF Reference 1 Threads, 22888 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Angstrom), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- C 1.365466411403 -0.030040334686 0.000112337776 12.000000000000 O 0.146882791403 -0.011177644686 0.000072127776 15.994914619560 C 2.183631871403 -1.297645124686 -0.000057112224 12.000000000000 C 2.139893841403 1.264749105314 -0.000052122224 12.000000000000 H 2.830620251403 -1.320915204686 0.877681867776 1.007825032070 H 1.528885801403 -2.163636744686 -0.001075712224 1.007825032070 H 2.831821051403 -1.319805654686 -0.876964132224 1.007825032070 H 2.785711181403 1.310083755314 0.877685907776 1.007825032070 H 2.786949891403 1.309021125314 -0.876960092224 1.007825032070 H 1.455975011403 2.107890745314 -0.001068402224 1.007825032070 C -3.241151658597 0.041265515314 -0.000037692224 12.000000000000 H -3.575749658597 0.938557515314 -0.514863692224 1.007825032070 H -3.589607658597 0.046498515314 1.029858307776 1.007825032070 H -3.603358658597 -0.845080484686 -0.515142692224 1.007825032070 F -1.852877645169 0.019777031358 0.000006141031 18.998403224000 Running in c1 symmetry. Rotational constants: A = 0.27258 B = 0.04150 C = 0.03676 [cm^-1] Rotational constants: A = 8171.69178 B = 1244.11568 C = 1101.88921 [MHz] Nuclear repulsion = 236.250112684936255 Charge = 0 Multiplicity = 1 Electrons = 50 Nalpha = 25 Nbeta = 25 ==> 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 = 0.00e+00 ==> Primary Basis <== Basis Set: AUG-CC-PVTZ Blend: AUG-CC-PVTZ Number of shells: 165 Number of basis function: 483 Number of Cartesian functions: 555 Spherical Harmonics?: true Max angular momentum: 3 => Loading Basis Set <= Name: (AUG-CC-PVTZ AUX) Role: JKFIT Keyword: DF_BASIS_SCF atoms 1, 3-4, 11 entry C line 161 file /home2/shreyac/psi4conda/share/psi4/basis/aug-cc-pvtz-jkfit.gbs atoms 2 entry O line 285 file /home2/shreyac/psi4conda/share/psi4/basis/aug-cc-pvtz-jkfit.gbs atoms 5-10, 12-14 entry H line 69 file /home2/shreyac/psi4conda/share/psi4/basis/aug-cc-pvtz-jkfit.gbs atoms 15 entry F line 347 file /home2/shreyac/psi4conda/share/psi4/basis/aug-cc-pvtz-jkfit.gbs ==> Pre-Iterations <== ------------------------------------------------------- Irrep Nso Nmo Nalpha Nbeta Ndocc Nsocc ------------------------------------------------------- A 483 483 0 0 0 0 ------------------------------------------------------- Total 483 483 25 25 25 0 ------------------------------------------------------- ==> Integral Setup <== ==> DFJK: Density-Fitted J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: No OpenMP threads: 1 Integrals threads: 1 Memory (MB): 17166 Algorithm: Core Integral Cache: SAVE Schwarz Cutoff: 1E-12 Fitting Condition: 1E-12 => Auxiliary Basis Set <= Basis Set: (AUG-CC-PVTZ AUX) Blend: AUG-CC-PVTZ-JKFIT Number of shells: 306 Number of basis function: 1038 Number of Cartesian functions: 1281 Spherical Harmonics?: true Max angular momentum: 4 Minimum eigenvalue in the overlap matrix is 1.6585497479E-05. 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 0: -333.20644094482236 -3.33206e+02 9.26211e-03 @DF-RHF iter 1: -330.86046886528004 2.34597e+00 1.26860e-03 @DF-RHF iter 2: -331.01159776555062 -1.51129e-01 9.68682e-04 DIIS @DF-RHF iter 3: -331.08567349363511 -7.40757e-02 1.83729e-04 DIIS @DF-RHF iter 4: -331.09463674832875 -8.96325e-03 8.73955e-05 DIIS @DF-RHF iter 5: -331.09646120146192 -1.82445e-03 3.48425e-05 DIIS @DF-RHF iter 6: -331.09688151044509 -4.20309e-04 1.47498e-05 DIIS @DF-RHF iter 7: -331.09693291515475 -5.14047e-05 4.45335e-06 DIIS @DF-RHF iter 8: -331.09693856003025 -5.64488e-06 1.10967e-06 DIIS @DF-RHF iter 9: -331.09693889630995 -3.36280e-07 2.96101e-07 DIIS @DF-RHF iter 10: -331.09693893012400 -3.38140e-08 1.26217e-07 DIIS @DF-RHF iter 11: -331.09693893827688 -8.15288e-09 6.33537e-08 DIIS @DF-RHF iter 12: -331.09693894119084 -2.91396e-09 2.73198e-08 DIIS @DF-RHF iter 13: -331.09693894181868 -6.27836e-10 7.84817e-09 DIIS ==> Post-Iterations <== Orbital Energies (a.u.) ----------------------- Doubly Occupied: 1A -26.238127 2A -20.521014 3A -11.313452 4A -11.278816 5A -11.226568 6A -11.222460 7A -1.552061 8A -1.363291 9A -1.034055 10A -0.958211 11A -0.932508 12A -0.739578 13A -0.664550 14A -0.663766 15A -0.663729 16A -0.629764 17A -0.613568 18A -0.593713 19A -0.551472 20A -0.532419 21A -0.527977 22A -0.506230 23A -0.504495 24A -0.465744 25A -0.396817 Virtual: 26A 0.028883 27A 0.037220 28A 0.038308 29A 0.042127 30A 0.054144 31A 0.055299 32A 0.057075 33A 0.064249 34A 0.074475 35A 0.082966 36A 0.107364 37A 0.115782 38A 0.124054 39A 0.127555 40A 0.128492 41A 0.134105 42A 0.137359 43A 0.139047 44A 0.142873 45A 0.143801 46A 0.154315 47A 0.164275 48A 0.167958 49A 0.171813 50A 0.183619 51A 0.200145 52A 0.205343 53A 0.225358 54A 0.229917 55A 0.230988 56A 0.237908 57A 0.252380 58A 0.254296 59A 0.265877 60A 0.286059 61A 0.286936 62A 0.299387 63A 0.304338 64A 0.309533 65A 0.314976 66A 0.328337 67A 0.340213 68A 0.341119 69A 0.347447 70A 0.351191 71A 0.352825 72A 0.355553 73A 0.359409 74A 0.361099 75A 0.363848 76A 0.364542 77A 0.368970 78A 0.369794 79A 0.375652 80A 0.383977 81A 0.398398 82A 0.404090 83A 0.405370 84A 0.410559 85A 0.427142 86A 0.428512 87A 0.432205 88A 0.434801 89A 0.437973 90A 0.448820 91A 0.450439 92A 0.458249 93A 0.473217 94A 0.473787 95A 0.483520 96A 0.485330 97A 0.486551 98A 0.492247 99A 0.497298 100A 0.501450 101A 0.510142 102A 0.534743 103A 0.537034 104A 0.547830 105A 0.553790 106A 0.555284 107A 0.566925 108A 0.576298 109A 0.577827 110A 0.604944 111A 0.606056 112A 0.611485 113A 0.626925 114A 0.634583 115A 0.640417 116A 0.659301 117A 0.665379 118A 0.667826 119A 0.695402 120A 0.702215 121A 0.721980 122A 0.747418 123A 0.773388 124A 0.775470 125A 0.783447 126A 0.785195 127A 0.801347 128A 0.806195 129A 0.827880 130A 0.834059 131A 0.835098 132A 0.843826 133A 0.845547 134A 0.853575 135A 0.860022 136A 0.860602 137A 0.872476 138A 0.887047 139A 0.901535 140A 0.904542 141A 0.907710 142A 0.914395 143A 0.921386 144A 0.938667 145A 0.940209 146A 0.942813 147A 0.952362 148A 0.963289 149A 0.965922 150A 0.968141 151A 0.969358 152A 0.981453 153A 0.989766 154A 1.001685 155A 1.010311 156A 1.021065 157A 1.037496 158A 1.040330 159A 1.049862 160A 1.054037 161A 1.066097 162A 1.068737 163A 1.074694 164A 1.080183 165A 1.083911 166A 1.086509 167A 1.096447 168A 1.109293 169A 1.115182 170A 1.119941 171A 1.130521 172A 1.133601 173A 1.140860 174A 1.146010 175A 1.155545 176A 1.173940 177A 1.191315 178A 1.195017 179A 1.195344 180A 1.212681 181A 1.213050 182A 1.215518 183A 1.221514 184A 1.233186 185A 1.245251 186A 1.247399 187A 1.259212 188A 1.267173 189A 1.277408 190A 1.280618 191A 1.284018 192A 1.291501 193A 1.312764 194A 1.346963 195A 1.350965 196A 1.367230 197A 1.380429 198A 1.402202 199A 1.416347 200A 1.429226 201A 1.445837 202A 1.463942 203A 1.482280 204A 1.491544 205A 1.501811 206A 1.530237 207A 1.537977 208A 1.541260 209A 1.554184 210A 1.564138 211A 1.575047 212A 1.587593 213A 1.600560 214A 1.608443 215A 1.614647 216A 1.616544 217A 1.639880 218A 1.651929 219A 1.660725 220A 1.670895 221A 1.674329 222A 1.676543 223A 1.681961 224A 1.693257 225A 1.697239 226A 1.700542 227A 1.716003 228A 1.728069 229A 1.734745 230A 1.742610 231A 1.764276 232A 1.781067 233A 1.804198 234A 1.815019 235A 1.817891 236A 1.824351 237A 1.839966 238A 1.842641 239A 1.852061 240A 1.878086 241A 1.880226 242A 1.886230 243A 1.907951 244A 1.916318 245A 1.927392 246A 1.936113 247A 1.942156 248A 1.964669 249A 1.981572 250A 1.997490 251A 2.024416 252A 2.026300 253A 2.053897 254A 2.065591 255A 2.082511 256A 2.100953 257A 2.119471 258A 2.139373 259A 2.158404 260A 2.176931 261A 2.191605 262A 2.206929 263A 2.209078 264A 2.218235 265A 2.221291 266A 2.241994 267A 2.261912 268A 2.266788 269A 2.275810 270A 2.300084 271A 2.330211 272A 2.373075 273A 2.392716 274A 2.427362 275A 2.436964 276A 2.492626 277A 2.513926 278A 2.531106 279A 2.590322 280A 2.638224 281A 2.671945 282A 2.700847 283A 2.709431 284A 2.745622 285A 2.757610 286A 2.812290 287A 2.852033 288A 2.971267 289A 2.982088 290A 2.992880 291A 3.006140 292A 3.014828 293A 3.032030 294A 3.037005 295A 3.158657 296A 3.161995 297A 3.169912 298A 3.186324 299A 3.204747 300A 3.208809 301A 3.236120 302A 3.238874 303A 3.239975 304A 3.332084 305A 3.349680 306A 3.395837 307A 3.402867 308A 3.408140 309A 3.414081 310A 3.427710 311A 3.453161 312A 3.467590 313A 3.493286 314A 3.498403 315A 3.511018 316A 3.540950 317A 3.565159 318A 3.566031 319A 3.570607 320A 3.599384 321A 3.611901 322A 3.623009 323A 3.627716 324A 3.659757 325A 3.670251 326A 3.671383 327A 3.679940 328A 3.683785 329A 3.708984 330A 3.720141 331A 3.732117 332A 3.744006 333A 3.764076 334A 3.796376 335A 3.826677 336A 3.839164 337A 3.846994 338A 3.886183 339A 3.897245 340A 3.902972 341A 3.917408 342A 3.940415 343A 3.950444 344A 3.965563 345A 3.978992 346A 3.993855 347A 4.001793 348A 4.006055 349A 4.041917 350A 4.047035 351A 4.052448 352A 4.061393 353A 4.085755 354A 4.120207 355A 4.129134 356A 4.138006 357A 4.147637 358A 4.160214 359A 4.175269 360A 4.212165 361A 4.228153 362A 4.235671 363A 4.239149 364A 4.242425 365A 4.258505 366A 4.306835 367A 4.307035 368A 4.401507 369A 4.412431 370A 4.420793 371A 4.440079 372A 4.471894 373A 4.479989 374A 4.485247 375A 4.490625 376A 4.514924 377A 4.538697 378A 4.591010 379A 4.593090 380A 4.661290 381A 4.677098 382A 4.700144 383A 4.738618 384A 4.759492 385A 4.766916 386A 4.773921 387A 4.791596 388A 4.804252 389A 4.822328 390A 4.826003 391A 4.852490 392A 4.864045 393A 4.888174 394A 4.900763 395A 4.920665 396A 4.949747 397A 4.953918 398A 4.966238 399A 4.977802 400A 5.011036 401A 5.045804 402A 5.063892 403A 5.074364 404A 5.110860 405A 5.152880 406A 5.196010 407A 5.200441 408A 5.214348 409A 5.224804 410A 5.239223 411A 5.261578 412A 5.328076 413A 5.331688 414A 5.343032 415A 5.384814 416A 5.398615 417A 5.407352 418A 5.424336 419A 5.470311 420A 5.480405 421A 5.597802 422A 5.632663 423A 5.650006 424A 5.670679 425A 5.676686 426A 5.682598 427A 5.691515 428A 5.760627 429A 5.763024 430A 5.789320 431A 5.812944 432A 5.828745 433A 5.836064 434A 5.932649 435A 5.980479 436A 6.028376 437A 6.045216 438A 6.074050 439A 6.149084 440A 6.151649 441A 6.165191 442A 6.173773 443A 6.177331 444A 6.201622 445A 6.281418 446A 6.492869 447A 6.588826 448A 6.590904 449A 6.695237 450A 6.699899 451A 6.744287 452A 6.759614 453A 6.769303 454A 6.807702 455A 7.078736 456A 7.129452 457A 7.284428 458A 7.368055 459A 7.488949 460A 7.493856 461A 7.623653 462A 7.764499 463A 8.014290 464A 8.030127 465A 8.168418 466A 9.013367 467A 9.027633 468A 9.305720 469A 9.305919 470A 9.525954 471A 9.526965 472A 9.680751 473A 9.734263 474A 9.956897 475A 9.976271 476A 10.164142 477A 10.430763 478A 15.309349 479A 15.966110 480A 17.413404 481A 17.593225 482A 18.095420 483A 19.987360 Final Occupation by Irrep: A DOCC [ 25 ] Energy converged. @DF-RHF Final Energy: -331.09693894181868 => Energetics <= Nuclear Repulsion Energy = 236.2501126849362549 One-Electron Energy = -923.3053301068055134 Two-Electron Energy = 355.9582784800505237 DFT Exchange-Correlation Energy = 0.0000000000000000 Empirical Dispersion Energy = 0.0000000000000000 PCM Polarization Energy = 0.0000000000000000 EFP Energy = 0.0000000000000000 Total Energy = -331.0969389418186779 Properties will be evaluated at 0.000000, 0.000000, 0.000000 Bohr Properties computed using the SCF density matrix Nuclear Dipole Moment: (a.u.) X: 4.9841 Y: 0.0400 Z: -0.0008 Electronic Dipole Moment: (a.u.) X: -4.4466 Y: -0.0583 Z: 0.0011 Dipole Moment: (a.u.) X: 0.5375 Y: -0.0183 Z: 0.0003 Total: 0.5378 Dipole Moment: (Debye) X: 1.3661 Y: -0.0466 Z: 0.0006 Total: 1.3669 *** tstop() called on cclearzn.chm.colostate.edu at Mon Jun 18 20:26:31 2018 Module time: user time = 109.94 seconds = 1.83 minutes system time = 1.43 seconds = 0.02 minutes total time = 112 seconds = 1.87 minutes Total time: user time = 109.94 seconds = 1.83 minutes system time = 1.43 seconds = 0.02 minutes total time = 112 seconds = 1.87 minutes //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>// // Monomer A HF // //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< Loading Basis Set <= Name: AUG-CC-PVTZ Role: ORBITAL Keyword: BASIS atoms 1, 3-4, 11 entry C line 221 file /home2/shreyac/psi4conda/share/psi4/basis/aug-cc-pvtz.gbs atoms 2 entry O line 313 file /home2/shreyac/psi4conda/share/psi4/basis/aug-cc-pvtz.gbs atoms 5-10, 12-14 entry H line 34 file /home2/shreyac/psi4conda/share/psi4/basis/aug-cc-pvtz.gbs atoms 15 entry F line 359 file /home2/shreyac/psi4conda/share/psi4/basis/aug-cc-pvtz.gbs --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, and Andy Simmonett RHF Reference 1 Threads, 22888 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Angstrom), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- C 1.365466411403 -0.030040334686 0.000112337776 12.000000000000 O 0.146882791403 -0.011177644686 0.000072127776 15.994914619560 C 2.183631871403 -1.297645124686 -0.000057112224 12.000000000000 C 2.139893841403 1.264749105314 -0.000052122224 12.000000000000 H 2.830620251403 -1.320915204686 0.877681867776 1.007825032070 H 1.528885801403 -2.163636744686 -0.001075712224 1.007825032070 H 2.831821051403 -1.319805654686 -0.876964132224 1.007825032070 H 2.785711181403 1.310083755314 0.877685907776 1.007825032070 H 2.786949891403 1.309021125314 -0.876960092224 1.007825032070 H 1.455975011403 2.107890745314 -0.001068402224 1.007825032070 C(Gh) -3.241151658597 0.041265515314 -0.000037692224 12.000000000000 H(Gh) -3.575749658597 0.938557515314 -0.514863692224 1.007825032070 H(Gh) -3.589607658597 0.046498515314 1.029858307776 1.007825032070 H(Gh) -3.603358658597 -0.845080484686 -0.515142692224 1.007825032070 F(Gh) -1.852877645169 0.019777031358 0.000006141031 18.998403224000 Running in c1 symmetry. Rotational constants: A = 0.27258 B = 0.04150 C = 0.03676 [cm^-1] Rotational constants: A = 8171.69178 B = 1244.11568 C = 1101.88921 [MHz] Nuclear repulsion = 119.567219448295404 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-08 Density threshold = 1.00e-08 Integral threshold = 0.00e+00 ==> Primary Basis <== Basis Set: AUG-CC-PVTZ Blend: AUG-CC-PVTZ Number of shells: 165 Number of basis function: 483 Number of Cartesian functions: 555 Spherical Harmonics?: true Max angular momentum: 3 => Loading Basis Set <= Name: (AUG-CC-PVTZ AUX) Role: JKFIT Keyword: DF_BASIS_SCF atoms 1, 3-4, 11 entry C line 161 file /home2/shreyac/psi4conda/share/psi4/basis/aug-cc-pvtz-jkfit.gbs atoms 2 entry O line 285 file /home2/shreyac/psi4conda/share/psi4/basis/aug-cc-pvtz-jkfit.gbs atoms 5-10, 12-14 entry H line 69 file /home2/shreyac/psi4conda/share/psi4/basis/aug-cc-pvtz-jkfit.gbs atoms 15 entry F line 347 file /home2/shreyac/psi4conda/share/psi4/basis/aug-cc-pvtz-jkfit.gbs ==> Pre-Iterations <== ------------------------------------------------------- Irrep Nso Nmo Nalpha Nbeta Ndocc Nsocc ------------------------------------------------------- A 483 483 0 0 0 0 ------------------------------------------------------- Total 483 483 16 16 16 0 ------------------------------------------------------- ==> Integral Setup <== ==> DFJK: Density-Fitted J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: No OpenMP threads: 1 Integrals threads: 1 Memory (MB): 17166 Algorithm: Core Integral Cache: LOAD Schwarz Cutoff: 1E-12 Fitting Condition: 1E-12 => Auxiliary Basis Set <= Basis Set: (AUG-CC-PVTZ AUX) Blend: AUG-CC-PVTZ-JKFIT Number of shells: 306 Number of basis function: 1038 Number of Cartesian functions: 1281 Spherical Harmonics?: true Max angular momentum: 4 Minimum eigenvalue in the overlap matrix is 1.6585497479E-05. 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 0: -193.64931509655148 -1.93649e+02 7.85270e-03 @DF-RHF iter 1: -191.86632640147906 1.78299e+00 1.03271e-03 @DF-RHF iter 2: -191.97261467321323 -1.06288e-01 8.23026e-04 DIIS @DF-RHF iter 3: -192.02681044581132 -5.41958e-02 1.47207e-04 DIIS @DF-RHF iter 4: -192.03393646160828 -7.12602e-03 7.31962e-05 DIIS @DF-RHF iter 5: -192.03537334161524 -1.43688e-03 2.98630e-05 DIIS @DF-RHF iter 6: -192.03568160713655 -3.08266e-04 8.13448e-06 DIIS @DF-RHF iter 7: -192.03570269605328 -2.10889e-05 1.72216e-06 DIIS @DF-RHF iter 8: -192.03570366123694 -9.65184e-07 3.53476e-07 DIIS @DF-RHF iter 9: -192.03570371002621 -4.87893e-08 1.37796e-07 DIIS @DF-RHF iter 10: -192.03570372104068 -1.10145e-08 7.42800e-08 DIIS @DF-RHF iter 11: -192.03570372577815 -4.73747e-09 2.49154e-08 DIIS @DF-RHF iter 12: -192.03570372627536 -4.97209e-10 3.88271e-09 DIIS ==> Post-Iterations <== Orbital Energies (a.u.) ----------------------- Doubly Occupied: 1A -20.545156 2A -11.333077 3A -11.237320 4A -11.233233 5A -1.381561 6A -1.045682 7A -0.969399 8A -0.742305 9A -0.644705 10A -0.637426 11A -0.625445 12A -0.562581 13A -0.561573 14A -0.538824 15A -0.486715 16A -0.414788 Virtual: 17A 0.024904 18A 0.035635 19A 0.036320 20A 0.038831 21A 0.054076 22A 0.055542 23A 0.056705 24A 0.061259 25A 0.074299 26A 0.080464 27A 0.106198 28A 0.111014 29A 0.116910 30A 0.120371 31A 0.122805 32A 0.124219 33A 0.127735 34A 0.133871 35A 0.136935 36A 0.140219 37A 0.149377 38A 0.159481 39A 0.161080 40A 0.162373 41A 0.177858 42A 0.193011 43A 0.201659 44A 0.223754 45A 0.231095 46A 0.238024 47A 0.242825 48A 0.244425 49A 0.254468 50A 0.260489 51A 0.278364 52A 0.284033 53A 0.293340 54A 0.300647 55A 0.307006 56A 0.307847 57A 0.321476 58A 0.323145 59A 0.328568 60A 0.336400 61A 0.337666 62A 0.343326 63A 0.351920 64A 0.353551 65A 0.355571 66A 0.358092 67A 0.362924 68A 0.363003 69A 0.370364 70A 0.371948 71A 0.379251 72A 0.382176 73A 0.396210 74A 0.405553 75A 0.410626 76A 0.419366 77A 0.423249 78A 0.431495 79A 0.437490 80A 0.443117 81A 0.444158 82A 0.454652 83A 0.459120 84A 0.466773 85A 0.470236 86A 0.477776 87A 0.478203 88A 0.487128 89A 0.487473 90A 0.491034 91A 0.496356 92A 0.503502 93A 0.520716 94A 0.526555 95A 0.543266 96A 0.556494 97A 0.568103 98A 0.569350 99A 0.587045 100A 0.593195 101A 0.602398 102A 0.603520 103A 0.610023 104A 0.625708 105A 0.629109 106A 0.634792 107A 0.655103 108A 0.659650 109A 0.666474 110A 0.689744 111A 0.695109 112A 0.697561 113A 0.711792 114A 0.741637 115A 0.765568 116A 0.765636 117A 0.776342 118A 0.779697 119A 0.794462 120A 0.824043 121A 0.835537 122A 0.836099 123A 0.843724 124A 0.851958 125A 0.857435 126A 0.876450 127A 0.883290 128A 0.894775 129A 0.899968 130A 0.902295 131A 0.911848 132A 0.927070 133A 0.929674 134A 0.934477 135A 0.940784 136A 0.945862 137A 0.955582 138A 0.957558 139A 0.960141 140A 0.971372 141A 0.987961 142A 0.991887 143A 1.008260 144A 1.013688 145A 1.029066 146A 1.032917 147A 1.036448 148A 1.045342 149A 1.060926 150A 1.064642 151A 1.071325 152A 1.082110 153A 1.084646 154A 1.090213 155A 1.096084 156A 1.101299 157A 1.108221 158A 1.110429 159A 1.121197 160A 1.128122 161A 1.128532 162A 1.135939 163A 1.148507 164A 1.155561 165A 1.156150 166A 1.162198 167A 1.165596 168A 1.175480 169A 1.187727 170A 1.196193 171A 1.206382 172A 1.214527 173A 1.221734 174A 1.233235 175A 1.239877 176A 1.245402 177A 1.253066 178A 1.267914 179A 1.272733 180A 1.282171 181A 1.301908 182A 1.305966 183A 1.314992 184A 1.327025 185A 1.345244 186A 1.366599 187A 1.375699 188A 1.379414 189A 1.389932 190A 1.412649 191A 1.423093 192A 1.425948 193A 1.430564 194A 1.433913 195A 1.454117 196A 1.469627 197A 1.475449 198A 1.477504 199A 1.507649 200A 1.515883 201A 1.527484 202A 1.535471 203A 1.550372 204A 1.558392 205A 1.570002 206A 1.580061 207A 1.592019 208A 1.607843 209A 1.649766 210A 1.655648 211A 1.656415 212A 1.673313 213A 1.681238 214A 1.698439 215A 1.704145 216A 1.722731 217A 1.733502 218A 1.740198 219A 1.761986 220A 1.781215 221A 1.791024 222A 1.800998 223A 1.805174 224A 1.806459 225A 1.831434 226A 1.834815 227A 1.841738 228A 1.874696 229A 1.881230 230A 1.883639 231A 1.899830 232A 1.904679 233A 1.908338 234A 1.914373 235A 1.952329 236A 1.974760 237A 1.976855 238A 1.986307 239A 2.023804 240A 2.028760 241A 2.033015 242A 2.067540 243A 2.070655 244A 2.082773 245A 2.090020 246A 2.095628 247A 2.114899 248A 2.128249 249A 2.145773 250A 2.174916 251A 2.188359 252A 2.200324 253A 2.207303 254A 2.221012 255A 2.228582 256A 2.244667 257A 2.252813 258A 2.262218 259A 2.285419 260A 2.310747 261A 2.318756 262A 2.363330 263A 2.378344 264A 2.386533 265A 2.419601 266A 2.470016 267A 2.476762 268A 2.487421 269A 2.507701 270A 2.521421 271A 2.533345 272A 2.635300 273A 2.659963 274A 2.695150 275A 2.699708 276A 2.723779 277A 2.731890 278A 2.750917 279A 2.773695 280A 2.815543 281A 2.850279 282A 2.965027 283A 2.998882 284A 3.004087 285A 3.021054 286A 3.041156 287A 3.156462 288A 3.161027 289A 3.196603 290A 3.207298 291A 3.319842 292A 3.338444 293A 3.353092 294A 3.375271 295A 3.387791 296A 3.395925 297A 3.409053 298A 3.429686 299A 3.438977 300A 3.458227 301A 3.487430 302A 3.538066 303A 3.550672 304A 3.558083 305A 3.595583 306A 3.611122 307A 3.641041 308A 3.656571 309A 3.663514 310A 3.668227 311A 3.676108 312A 3.689372 313A 3.703590 314A 3.717804 315A 3.725678 316A 3.731470 317A 3.784016 318A 3.811581 319A 3.830690 320A 3.851155 321A 3.878410 322A 3.893672 323A 3.920606 324A 3.932211 325A 3.950651 326A 3.956949 327A 3.969631 328A 3.978909 329A 3.980640 330A 3.985118 331A 3.998571 332A 4.027685 333A 4.053576 334A 4.074257 335A 4.081073 336A 4.091769 337A 4.100886 338A 4.114391 339A 4.120159 340A 4.138064 341A 4.148876 342A 4.152165 343A 4.164706 344A 4.174161 345A 4.197087 346A 4.205986 347A 4.219725 348A 4.229121 349A 4.238128 350A 4.248407 351A 4.290530 352A 4.312560 353A 4.327254 354A 4.417847 355A 4.420882 356A 4.428494 357A 4.435847 358A 4.466718 359A 4.468461 360A 4.476195 361A 4.477389 362A 4.511012 363A 4.525728 364A 4.561482 365A 4.570923 366A 4.608221 367A 4.608444 368A 4.652019 369A 4.663881 370A 4.677499 371A 4.716396 372A 4.729114 373A 4.754604 374A 4.784973 375A 4.808154 376A 4.831513 377A 4.838232 378A 4.841116 379A 4.858494 380A 4.860649 381A 4.889024 382A 4.907563 383A 4.947213 384A 4.955498 385A 4.960863 386A 5.003428 387A 5.044505 388A 5.060050 389A 5.089376 390A 5.106441 391A 5.128713 392A 5.184892 393A 5.187081 394A 5.223582 395A 5.229190 396A 5.263291 397A 5.301322 398A 5.314215 399A 5.323124 400A 5.356024 401A 5.371990 402A 5.380750 403A 5.386511 404A 5.392208 405A 5.413417 406A 5.417870 407A 5.460896 408A 5.468008 409A 5.475681 410A 5.497282 411A 5.505882 412A 5.574967 413A 5.593132 414A 5.622641 415A 5.641223 416A 5.674801 417A 5.755429 418A 5.765643 419A 5.797170 420A 5.903542 421A 5.960948 422A 5.990725 423A 6.014977 424A 6.016225 425A 6.027707 426A 6.032285 427A 6.141222 428A 6.145562 429A 6.158030 430A 6.196081 431A 6.264477 432A 6.270473 433A 6.299373 434A 6.302142 435A 6.477252 436A 6.681167 437A 6.685235 438A 6.733037 439A 6.746716 440A 6.754652 441A 6.784065 442A 6.789266 443A 6.802223 444A 7.057362 445A 7.063587 446A 7.125808 447A 7.200076 448A 7.361380 449A 7.469533 450A 7.472201 451A 7.616862 452A 7.737013 453A 7.759198 454A 7.762766 455A 7.827319 456A 8.009110 457A 8.119351 458A 8.149860 459A 8.155697 460A 8.370528 461A 10.250128 462A 10.349157 463A 10.450466 464A 10.677600 465A 10.678026 466A 11.121853 467A 11.163534 468A 11.531406 469A 12.547185 470A 13.143126 471A 13.143837 472A 13.511184 473A 13.540546 474A 14.198678 475A 14.717172 476A 14.726176 477A 15.324446 478A 16.385008 479A 17.403819 480A 18.065156 481A 19.978084 482A 52.427733 483A 76.593676 Final Occupation by Irrep: A DOCC [ 16 ] Energy converged. @DF-RHF Final Energy: -192.03570372627536 => Energetics <= Nuclear Repulsion Energy = 119.5672194482954040 One-Electron Energy = -497.2862664299780135 Two-Electron Energy = 185.6833432554072374 DFT Exchange-Correlation Energy = 0.0000000000000000 Empirical Dispersion Energy = 0.0000000000000000 PCM Polarization Energy = 0.0000000000000000 EFP Energy = 0.0000000000000000 Total Energy = -192.0357037262753579 Properties will be evaluated at 0.000000, 0.000000, 0.000000 Bohr Properties computed using the SCF density matrix Nuclear Dipole Moment: (a.u.) X: 93.5962 Y: -1.0288 Z: -0.0002 Electronic Dipole Moment: (a.u.) X: -92.2317 Y: 0.9998 Z: 0.0002 Dipole Moment: (a.u.) X: 1.3645 Y: -0.0290 Z: 0.0000 Total: 1.3648 Dipole Moment: (Debye) X: 3.4682 Y: -0.0737 Z: 0.0001 Total: 3.4689 *** tstop() called on cclearzn.chm.colostate.edu at Mon Jun 18 20:27:49 2018 Module time: user time = 76.23 seconds = 1.27 minutes system time = 0.83 seconds = 0.01 minutes total time = 78 seconds = 1.30 minutes Total time: user time = 186.18 seconds = 3.10 minutes system time = 2.26 seconds = 0.04 minutes total time = 190 seconds = 3.17 minutes //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>// // Monomer B HF // //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< Loading Basis Set <= Name: AUG-CC-PVTZ Role: ORBITAL Keyword: BASIS atoms 1, 3-4, 11 entry C line 221 file /home2/shreyac/psi4conda/share/psi4/basis/aug-cc-pvtz.gbs atoms 2 entry O line 313 file /home2/shreyac/psi4conda/share/psi4/basis/aug-cc-pvtz.gbs atoms 5-10, 12-14 entry H line 34 file /home2/shreyac/psi4conda/share/psi4/basis/aug-cc-pvtz.gbs atoms 15 entry F line 359 file /home2/shreyac/psi4conda/share/psi4/basis/aug-cc-pvtz.gbs --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, and Andy Simmonett RHF Reference 1 Threads, 22888 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Angstrom), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- C(Gh) 1.365466411403 -0.030040334686 0.000112337776 12.000000000000 O(Gh) 0.146882791403 -0.011177644686 0.000072127776 15.994914619560 C(Gh) 2.183631871403 -1.297645124686 -0.000057112224 12.000000000000 C(Gh) 2.139893841403 1.264749105314 -0.000052122224 12.000000000000 H(Gh) 2.830620251403 -1.320915204686 0.877681867776 1.007825032070 H(Gh) 1.528885801403 -2.163636744686 -0.001075712224 1.007825032070 H(Gh) 2.831821051403 -1.319805654686 -0.876964132224 1.007825032070 H(Gh) 2.785711181403 1.310083755314 0.877685907776 1.007825032070 H(Gh) 2.786949891403 1.309021125314 -0.876960092224 1.007825032070 H(Gh) 1.455975011403 2.107890745314 -0.001068402224 1.007825032070 C -3.241151658597 0.041265515314 -0.000037692224 12.000000000000 H -3.575749658597 0.938557515314 -0.514863692224 1.007825032070 H -3.589607658597 0.046498515314 1.029858307776 1.007825032070 H -3.603358658597 -0.845080484686 -0.515142692224 1.007825032070 F -1.852877645169 0.019777031358 0.000006141031 18.998403224000 Running in c1 symmetry. Rotational constants: A = 0.27258 B = 0.04150 C = 0.03676 [cm^-1] Rotational constants: A = 8171.69178 B = 1244.11568 C = 1101.88921 [MHz] Nuclear repulsion = 37.307369615258040 Charge = 0 Multiplicity = 1 Electrons = 18 Nalpha = 9 Nbeta = 9 ==> 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 = 0.00e+00 ==> Primary Basis <== Basis Set: AUG-CC-PVTZ Blend: AUG-CC-PVTZ Number of shells: 165 Number of basis function: 483 Number of Cartesian functions: 555 Spherical Harmonics?: true Max angular momentum: 3 => Loading Basis Set <= Name: (AUG-CC-PVTZ AUX) Role: JKFIT Keyword: DF_BASIS_SCF atoms 1, 3-4, 11 entry C line 161 file /home2/shreyac/psi4conda/share/psi4/basis/aug-cc-pvtz-jkfit.gbs atoms 2 entry O line 285 file /home2/shreyac/psi4conda/share/psi4/basis/aug-cc-pvtz-jkfit.gbs atoms 5-10, 12-14 entry H line 69 file /home2/shreyac/psi4conda/share/psi4/basis/aug-cc-pvtz-jkfit.gbs atoms 15 entry F line 347 file /home2/shreyac/psi4conda/share/psi4/basis/aug-cc-pvtz-jkfit.gbs ==> Pre-Iterations <== ------------------------------------------------------- Irrep Nso Nmo Nalpha Nbeta Ndocc Nsocc ------------------------------------------------------- A 483 483 0 0 0 0 ------------------------------------------------------- Total 483 483 9 9 9 0 ------------------------------------------------------- ==> Integral Setup <== ==> DFJK: Density-Fitted J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: No OpenMP threads: 1 Integrals threads: 1 Memory (MB): 17166 Algorithm: Core Integral Cache: LOAD Schwarz Cutoff: 1E-12 Fitting Condition: 1E-12 => Auxiliary Basis Set <= Basis Set: (AUG-CC-PVTZ AUX) Blend: AUG-CC-PVTZ-JKFIT Number of shells: 306 Number of basis function: 1038 Number of Cartesian functions: 1281 Spherical Harmonics?: true Max angular momentum: 4 Minimum eigenvalue in the overlap matrix is 1.6585497479E-05. 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 0: -139.35284724260131 -1.39353e+02 4.62199e-03 @DF-RHF iter 1: -139.00737499467226 3.45472e-01 8.80386e-04 @DF-RHF iter 2: -139.07115952947635 -6.37845e-02 6.10417e-04 DIIS @DF-RHF iter 3: -139.09527150084645 -2.41120e-02 9.40366e-05 DIIS @DF-RHF iter 4: -139.09727792354639 -2.00642e-03 2.47722e-05 DIIS @DF-RHF iter 5: -139.09743669049737 -1.58767e-04 6.83068e-06 DIIS @DF-RHF iter 6: -139.09744760664651 -1.09161e-05 1.96244e-06 DIIS @DF-RHF iter 7: -139.09744835284945 -7.46203e-07 3.57603e-07 DIIS @DF-RHF iter 8: -139.09744838552959 -3.26801e-08 7.17858e-08 DIIS @DF-RHF iter 9: -139.09744838697151 -1.44192e-09 1.39582e-08 DIIS @DF-RHF iter 10: -139.09744838702863 -5.71276e-11 3.78699e-09 DIIS ==> Post-Iterations <== Orbital Energies (a.u.) ----------------------- Doubly Occupied: 1A -26.277566 2A -11.306102 3A -1.584538 4A -0.955852 5A -0.694351 6A -0.694346 7A -0.672292 8A -0.532247 9A -0.532244 Virtual: 10A 0.024591 11A 0.032071 12A 0.036168 13A 0.042425 14A 0.050867 15A 0.052470 16A 0.054921 17A 0.068287 18A 0.074265 19A 0.079129 20A 0.094915 21A 0.107609 22A 0.108516 23A 0.109103 24A 0.121647 25A 0.127360 26A 0.132105 27A 0.135029 28A 0.138245 29A 0.140586 30A 0.150632 31A 0.159307 32A 0.166069 33A 0.186088 34A 0.191822 35A 0.203720 36A 0.217097 37A 0.217567 38A 0.218875 39A 0.224322 40A 0.235991 41A 0.236369 42A 0.259475 43A 0.262432 44A 0.265060 45A 0.282746 46A 0.288731 47A 0.309990 48A 0.311097 49A 0.320928 50A 0.324626 51A 0.326168 52A 0.330527 53A 0.332299 54A 0.335755 55A 0.343024 56A 0.350021 57A 0.351895 58A 0.356653 59A 0.356922 60A 0.367622 61A 0.374462 62A 0.378940 63A 0.382707 64A 0.389071 65A 0.396335 66A 0.398739 67A 0.405298 68A 0.416572 69A 0.421276 70A 0.433845 71A 0.436377 72A 0.447685 73A 0.448736 74A 0.455167 75A 0.464009 76A 0.466897 77A 0.468082 78A 0.481315 79A 0.493592 80A 0.494617 81A 0.498254 82A 0.508098 83A 0.513217 84A 0.520237 85A 0.529701 86A 0.532321 87A 0.539185 88A 0.550026 89A 0.555812 90A 0.570605 91A 0.576180 92A 0.588819 93A 0.594721 94A 0.614018 95A 0.619986 96A 0.640334 97A 0.641547 98A 0.655356 99A 0.660715 100A 0.661088 101A 0.672311 102A 0.675713 103A 0.682149 104A 0.686275 105A 0.694490 106A 0.704211 107A 0.711651 108A 0.715418 109A 0.739204 110A 0.749508 111A 0.769225 112A 0.798271 113A 0.812297 114A 0.814485 115A 0.836015 116A 0.847218 117A 0.864369 118A 0.884176 119A 0.907510 120A 0.913900 121A 0.937600 122A 0.939861 123A 0.946646 124A 0.950512 125A 0.954656 126A 0.967505 127A 0.969685 128A 0.994904 129A 0.997493 130A 1.003603 131A 1.011416 132A 1.017445 133A 1.027151 134A 1.029570 135A 1.035652 136A 1.036427 137A 1.047906 138A 1.054716 139A 1.062116 140A 1.065028 141A 1.066025 142A 1.080401 143A 1.080840 144A 1.086599 145A 1.091505 146A 1.100792 147A 1.101782 148A 1.116495 149A 1.117194 150A 1.127480 151A 1.136892 152A 1.141806 153A 1.152574 154A 1.160609 155A 1.171336 156A 1.175788 157A 1.176759 158A 1.182283 159A 1.193520 160A 1.202709 161A 1.211122 162A 1.217256 163A 1.232881 164A 1.241829 165A 1.248797 166A 1.255147 167A 1.255682 168A 1.265346 169A 1.275013 170A 1.280550 171A 1.282765 172A 1.298483 173A 1.313235 174A 1.327470 175A 1.331714 176A 1.333480 177A 1.350653 178A 1.354109 179A 1.355867 180A 1.373066 181A 1.384801 182A 1.393455 183A 1.397069 184A 1.426406 185A 1.431580 186A 1.446645 187A 1.460921 188A 1.490135 189A 1.500847 190A 1.526440 191A 1.539922 192A 1.540448 193A 1.555511 194A 1.579171 195A 1.581949 196A 1.587335 197A 1.595839 198A 1.605912 199A 1.611017 200A 1.625312 201A 1.628482 202A 1.656365 203A 1.656935 204A 1.665220 205A 1.676884 206A 1.694235 207A 1.732853 208A 1.733960 209A 1.742603 210A 1.753853 211A 1.778054 212A 1.783938 213A 1.803058 214A 1.829849 215A 1.839547 216A 1.849638 217A 1.857192 218A 1.898608 219A 1.904351 220A 1.906400 221A 1.924564 222A 1.939494 223A 1.940799 224A 1.950464 225A 1.966264 226A 2.017759 227A 2.019954 228A 2.024018 229A 2.034657 230A 2.067065 231A 2.074395 232A 2.079218 233A 2.087256 234A 2.108320 235A 2.112811 236A 2.117875 237A 2.123868 238A 2.127122 239A 2.149759 240A 2.155901 241A 2.169561 242A 2.173619 243A 2.210500 244A 2.215946 245A 2.241662 246A 2.248410 247A 2.262988 248A 2.276232 249A 2.317053 250A 2.365551 251A 2.391874 252A 2.399382 253A 2.406846 254A 2.412092 255A 2.448057 256A 2.482499 257A 2.512666 258A 2.513951 259A 2.516824 260A 2.580137 261A 2.606537 262A 2.617808 263A 2.662676 264A 2.675945 265A 2.692448 266A 2.705433 267A 2.718108 268A 2.727107 269A 2.741555 270A 2.754374 271A 2.809807 272A 2.814424 273A 2.825283 274A 2.890558 275A 2.904828 276A 2.913169 277A 2.939692 278A 2.983377 279A 2.991516 280A 2.992205 281A 3.030059 282A 3.077543 283A 3.141121 284A 3.162427 285A 3.181209 286A 3.185944 287A 3.208650 288A 3.214389 289A 3.264213 290A 3.327173 291A 3.340190 292A 3.381811 293A 3.394941 294A 3.414426 295A 3.436019 296A 3.511208 297A 3.515864 298A 3.543207 299A 3.588537 300A 3.606019 301A 3.618740 302A 3.626864 303A 3.666560 304A 3.711932 305A 3.779239 306A 3.841861 307A 3.844268 308A 3.868214 309A 3.884408 310A 3.884914 311A 3.952728 312A 3.978628 313A 4.019833 314A 4.039552 315A 4.050219 316A 4.061364 317A 4.066512 318A 4.121872 319A 4.129009 320A 4.140976 321A 4.155988 322A 4.195622 323A 4.202627 324A 4.209275 325A 4.232646 326A 4.239225 327A 4.253637 328A 4.256854 329A 4.258114 330A 4.265471 331A 4.322975 332A 4.329757 333A 4.349383 334A 4.356325 335A 4.366714 336A 4.392853 337A 4.439864 338A 4.457108 339A 4.477631 340A 4.492239 341A 4.513948 342A 4.520117 343A 4.543758 344A 4.563110 345A 4.575260 346A 4.604856 347A 4.612550 348A 4.613827 349A 4.624321 350A 4.691433 351A 4.708561 352A 4.718960 353A 4.752507 354A 4.766770 355A 4.775751 356A 4.780147 357A 4.784859 358A 4.792280 359A 4.820998 360A 4.823140 361A 4.862657 362A 4.880781 363A 4.898274 364A 4.909278 365A 4.927894 366A 4.931186 367A 4.934600 368A 4.949562 369A 5.006683 370A 5.014814 371A 5.031251 372A 5.058202 373A 5.090089 374A 5.128631 375A 5.140971 376A 5.149489 377A 5.156801 378A 5.182975 379A 5.205785 380A 5.210005 381A 5.273554 382A 5.307274 383A 5.308345 384A 5.369605 385A 5.392184 386A 5.406314 387A 5.430465 388A 5.464551 389A 5.492177 390A 5.534521 391A 5.540712 392A 5.542558 393A 5.554323 394A 5.582368 395A 5.646315 396A 5.646502 397A 5.655977 398A 5.656568 399A 5.661630 400A 5.706265 401A 5.735354 402A 5.751384 403A 5.752511 404A 5.766368 405A 5.779060 406A 5.786553 407A 5.793264 408A 5.937854 409A 5.967243 410A 5.990579 411A 6.006190 412A 6.042922 413A 6.144185 414A 6.145303 415A 6.227056 416A 6.231900 417A 6.239884 418A 6.269922 419A 6.321470 420A 6.336621 421A 6.449284 422A 6.476537 423A 6.566057 424A 6.568631 425A 6.603740 426A 6.711587 427A 6.807344 428A 6.859294 429A 6.992329 430A 7.032916 431A 7.203965 432A 7.229746 433A 7.264473 434A 7.383390 435A 7.609341 436A 7.652212 437A 7.807544 438A 7.826517 439A 7.856788 440A 7.863166 441A 7.869923 442A 7.882365 443A 8.041128 444A 8.046683 445A 8.209803 446A 8.218979 447A 8.278626 448A 8.388125 449A 8.388704 450A 8.494510 451A 8.567435 452A 8.977366 453A 8.991915 454A 9.000773 455A 9.260488 456A 9.277406 457A 9.293960 458A 9.487427 459A 9.490132 460A 9.661375 461A 9.718524 462A 9.880753 463A 9.925036 464A 9.954133 465A 10.052114 466A 10.060789 467A 10.137717 468A 10.260007 469A 10.378013 470A 10.393127 471A 10.505575 472A 10.622760 473A 10.999417 474A 12.109079 475A 12.734863 476A 12.909476 477A 14.287807 478A 15.976001 479A 17.585358 480A 50.872862 481A 52.251276 482A 55.729528 483A 68.225282 Final Occupation by Irrep: A DOCC [ 9 ] Energy converged. @DF-RHF Final Energy: -139.09744838702863 => Energetics <= Nuclear Repulsion Energy = 37.3073696152580396 One-Electron Energy = -266.3105607965959507 Two-Electron Energy = 89.9057427943092762 DFT Exchange-Correlation Energy = 0.0000000000000000 Empirical Dispersion Energy = 0.0000000000000000 PCM Polarization Energy = 0.0000000000000000 EFP Energy = 0.0000000000000000 Total Energy = -139.0974483870286349 Properties will be evaluated at 0.000000, 0.000000, 0.000000 Bohr Properties computed using the SCF density matrix Nuclear Dipole Moment: (a.u.) X: -88.6121 Y: 1.0688 Z: -0.0006 Electronic Dipole Moment: (a.u.) X: 87.7968 Y: -1.0561 Z: 0.0006 Dipole Moment: (a.u.) X: -0.8154 Y: 0.0126 Z: -0.0000 Total: 0.8155 Dipole Moment: (Debye) X: -2.0724 Y: 0.0321 Z: -0.0001 Total: 2.0727 *** tstop() called on cclearzn.chm.colostate.edu at Mon Jun 18 20:28:52 2018 Module time: user time = 61.95 seconds = 1.03 minutes system time = 0.68 seconds = 0.01 minutes total time = 63 seconds = 1.05 minutes Total time: user time = 248.13 seconds = 4.14 minutes system time = 2.94 seconds = 0.05 minutes total time = 253 seconds = 4.22 minutes => Loading Basis Set <= Name: (AUG-CC-PVTZ AUX) Role: RIFIT Keyword: DF_BASIS_SAPT atoms 1, 3-4, 11 entry C line 147 file /home2/shreyac/psi4conda/share/psi4/basis/aug-cc-pvtz-ri.gbs atoms 2 entry O line 263 file /home2/shreyac/psi4conda/share/psi4/basis/aug-cc-pvtz-ri.gbs atoms 5-10, 12-14 entry H line 29 file /home2/shreyac/psi4conda/share/psi4/basis/aug-cc-pvtz-ri.gbs atoms 15 entry F line 321 file /home2/shreyac/psi4conda/share/psi4/basis/aug-cc-pvtz-ri.gbs //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>// // SAPT2+3 // //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>// // Dimer HF // //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< Loading Basis Set <= Name: AUG-CC-PVTZ Role: ORBITAL Keyword: BASIS atoms 1, 3-4, 11 entry C line 221 file /home2/shreyac/psi4conda/share/psi4/basis/aug-cc-pvtz.gbs atoms 2 entry O line 313 file /home2/shreyac/psi4conda/share/psi4/basis/aug-cc-pvtz.gbs atoms 5-10, 12-14 entry H line 34 file /home2/shreyac/psi4conda/share/psi4/basis/aug-cc-pvtz.gbs atoms 15 entry F line 359 file /home2/shreyac/psi4conda/share/psi4/basis/aug-cc-pvtz.gbs --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, and Andy Simmonett RHF Reference 1 Threads, 22888 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Angstrom), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- C 1.365466411403 -0.030040334686 0.000112337776 12.000000000000 O 0.146882791403 -0.011177644686 0.000072127776 15.994914619560 C 2.183631871403 -1.297645124686 -0.000057112224 12.000000000000 C 2.139893841403 1.264749105314 -0.000052122224 12.000000000000 H 2.830620251403 -1.320915204686 0.877681867776 1.007825032070 H 1.528885801403 -2.163636744686 -0.001075712224 1.007825032070 H 2.831821051403 -1.319805654686 -0.876964132224 1.007825032070 H 2.785711181403 1.310083755314 0.877685907776 1.007825032070 H 2.786949891403 1.309021125314 -0.876960092224 1.007825032070 H 1.455975011403 2.107890745314 -0.001068402224 1.007825032070 C -3.241151658597 0.041265515314 -0.000037692224 12.000000000000 H -3.575749658597 0.938557515314 -0.514863692224 1.007825032070 H -3.589607658597 0.046498515314 1.029858307776 1.007825032070 H -3.603358658597 -0.845080484686 -0.515142692224 1.007825032070 F -1.852877645169 0.019777031358 0.000006141031 18.998403224000 Running in c1 symmetry. Rotational constants: A = 0.27258 B = 0.04150 C = 0.03676 [cm^-1] Rotational constants: A = 8171.69178 B = 1244.11568 C = 1101.88921 [MHz] Nuclear repulsion = 236.250112684936255 Charge = 0 Multiplicity = 1 Electrons = 50 Nalpha = 25 Nbeta = 25 ==> 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 = 0.00e+00 ==> Primary Basis <== Basis Set: AUG-CC-PVTZ Blend: AUG-CC-PVTZ Number of shells: 165 Number of basis function: 483 Number of Cartesian functions: 555 Spherical Harmonics?: true Max angular momentum: 3 => Loading Basis Set <= Name: (AUG-CC-PVTZ AUX) Role: JKFIT Keyword: DF_BASIS_SCF atoms 1, 3-4, 11 entry C line 161 file /home2/shreyac/psi4conda/share/psi4/basis/aug-cc-pvtz-jkfit.gbs atoms 2 entry O line 285 file /home2/shreyac/psi4conda/share/psi4/basis/aug-cc-pvtz-jkfit.gbs atoms 5-10, 12-14 entry H line 69 file /home2/shreyac/psi4conda/share/psi4/basis/aug-cc-pvtz-jkfit.gbs atoms 15 entry F line 347 file /home2/shreyac/psi4conda/share/psi4/basis/aug-cc-pvtz-jkfit.gbs ==> Pre-Iterations <== ------------------------------------------------------- Irrep Nso Nmo Nalpha Nbeta Ndocc Nsocc ------------------------------------------------------- A 483 483 0 0 0 0 ------------------------------------------------------- Total 483 483 25 25 25 0 ------------------------------------------------------- ==> Integral Setup <== ==> DFJK: Density-Fitted J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: No OpenMP threads: 1 Integrals threads: 1 Memory (MB): 17166 Algorithm: Core Integral Cache: SAVE Schwarz Cutoff: 1E-12 Fitting Condition: 1E-12 => Auxiliary Basis Set <= Basis Set: (AUG-CC-PVTZ AUX) Blend: AUG-CC-PVTZ-JKFIT Number of shells: 306 Number of basis function: 1038 Number of Cartesian functions: 1281 Spherical Harmonics?: true Max angular momentum: 4 Minimum eigenvalue in the overlap matrix is 1.6585497479E-05. 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 0: -333.20644094482236 -3.33206e+02 9.26211e-03 @DF-RHF iter 1: -330.86046886528004 2.34597e+00 1.26860e-03 @DF-RHF iter 2: -331.01159776555062 -1.51129e-01 9.68682e-04 DIIS @DF-RHF iter 3: -331.08567349363511 -7.40757e-02 1.83729e-04 DIIS @DF-RHF iter 4: -331.09463674832875 -8.96325e-03 8.73955e-05 DIIS @DF-RHF iter 5: -331.09646120146192 -1.82445e-03 3.48425e-05 DIIS @DF-RHF iter 6: -331.09688151044509 -4.20309e-04 1.47498e-05 DIIS @DF-RHF iter 7: -331.09693291515475 -5.14047e-05 4.45335e-06 DIIS @DF-RHF iter 8: -331.09693856003025 -5.64488e-06 1.10967e-06 DIIS @DF-RHF iter 9: -331.09693889630995 -3.36280e-07 2.96101e-07 DIIS @DF-RHF iter 10: -331.09693893012400 -3.38140e-08 1.26217e-07 DIIS @DF-RHF iter 11: -331.09693893827688 -8.15288e-09 6.33537e-08 DIIS @DF-RHF iter 12: -331.09693894119084 -2.91396e-09 2.73198e-08 DIIS @DF-RHF iter 13: -331.09693894181868 -6.27836e-10 7.84817e-09 DIIS ==> Post-Iterations <== Orbital Energies (a.u.) ----------------------- Doubly Occupied: 1A -26.238127 2A -20.521014 3A -11.313452 4A -11.278816 5A -11.226568 6A -11.222460 7A -1.552061 8A -1.363291 9A -1.034055 10A -0.958211 11A -0.932508 12A -0.739578 13A -0.664550 14A -0.663766 15A -0.663729 16A -0.629764 17A -0.613568 18A -0.593713 19A -0.551472 20A -0.532419 21A -0.527977 22A -0.506230 23A -0.504495 24A -0.465744 25A -0.396817 Virtual: 26A 0.028883 27A 0.037220 28A 0.038308 29A 0.042127 30A 0.054144 31A 0.055299 32A 0.057075 33A 0.064249 34A 0.074475 35A 0.082966 36A 0.107364 37A 0.115782 38A 0.124054 39A 0.127555 40A 0.128492 41A 0.134105 42A 0.137359 43A 0.139047 44A 0.142873 45A 0.143801 46A 0.154315 47A 0.164275 48A 0.167958 49A 0.171813 50A 0.183619 51A 0.200145 52A 0.205343 53A 0.225358 54A 0.229917 55A 0.230988 56A 0.237908 57A 0.252380 58A 0.254296 59A 0.265877 60A 0.286059 61A 0.286936 62A 0.299387 63A 0.304338 64A 0.309533 65A 0.314976 66A 0.328337 67A 0.340213 68A 0.341119 69A 0.347447 70A 0.351191 71A 0.352825 72A 0.355553 73A 0.359409 74A 0.361099 75A 0.363848 76A 0.364542 77A 0.368970 78A 0.369794 79A 0.375652 80A 0.383977 81A 0.398398 82A 0.404090 83A 0.405370 84A 0.410559 85A 0.427142 86A 0.428512 87A 0.432205 88A 0.434801 89A 0.437973 90A 0.448820 91A 0.450439 92A 0.458249 93A 0.473217 94A 0.473787 95A 0.483520 96A 0.485330 97A 0.486551 98A 0.492247 99A 0.497298 100A 0.501450 101A 0.510142 102A 0.534743 103A 0.537034 104A 0.547830 105A 0.553790 106A 0.555284 107A 0.566925 108A 0.576298 109A 0.577827 110A 0.604944 111A 0.606056 112A 0.611485 113A 0.626925 114A 0.634583 115A 0.640417 116A 0.659301 117A 0.665379 118A 0.667826 119A 0.695402 120A 0.702215 121A 0.721980 122A 0.747418 123A 0.773388 124A 0.775470 125A 0.783447 126A 0.785195 127A 0.801347 128A 0.806195 129A 0.827880 130A 0.834059 131A 0.835098 132A 0.843826 133A 0.845547 134A 0.853575 135A 0.860022 136A 0.860602 137A 0.872476 138A 0.887047 139A 0.901535 140A 0.904542 141A 0.907710 142A 0.914395 143A 0.921386 144A 0.938667 145A 0.940209 146A 0.942813 147A 0.952362 148A 0.963289 149A 0.965922 150A 0.968141 151A 0.969358 152A 0.981453 153A 0.989766 154A 1.001685 155A 1.010311 156A 1.021065 157A 1.037496 158A 1.040330 159A 1.049862 160A 1.054037 161A 1.066097 162A 1.068737 163A 1.074694 164A 1.080183 165A 1.083911 166A 1.086509 167A 1.096447 168A 1.109293 169A 1.115182 170A 1.119941 171A 1.130521 172A 1.133601 173A 1.140860 174A 1.146010 175A 1.155545 176A 1.173940 177A 1.191315 178A 1.195017 179A 1.195344 180A 1.212681 181A 1.213050 182A 1.215518 183A 1.221514 184A 1.233186 185A 1.245251 186A 1.247399 187A 1.259212 188A 1.267173 189A 1.277408 190A 1.280618 191A 1.284018 192A 1.291501 193A 1.312764 194A 1.346963 195A 1.350965 196A 1.367230 197A 1.380429 198A 1.402202 199A 1.416347 200A 1.429226 201A 1.445837 202A 1.463942 203A 1.482280 204A 1.491544 205A 1.501811 206A 1.530237 207A 1.537977 208A 1.541260 209A 1.554184 210A 1.564138 211A 1.575047 212A 1.587593 213A 1.600560 214A 1.608443 215A 1.614647 216A 1.616544 217A 1.639880 218A 1.651929 219A 1.660725 220A 1.670895 221A 1.674329 222A 1.676543 223A 1.681961 224A 1.693257 225A 1.697239 226A 1.700542 227A 1.716003 228A 1.728069 229A 1.734745 230A 1.742610 231A 1.764276 232A 1.781067 233A 1.804198 234A 1.815019 235A 1.817891 236A 1.824351 237A 1.839966 238A 1.842641 239A 1.852061 240A 1.878086 241A 1.880226 242A 1.886230 243A 1.907951 244A 1.916318 245A 1.927392 246A 1.936113 247A 1.942156 248A 1.964669 249A 1.981572 250A 1.997490 251A 2.024416 252A 2.026300 253A 2.053897 254A 2.065591 255A 2.082511 256A 2.100953 257A 2.119471 258A 2.139373 259A 2.158404 260A 2.176931 261A 2.191605 262A 2.206929 263A 2.209078 264A 2.218235 265A 2.221291 266A 2.241994 267A 2.261912 268A 2.266788 269A 2.275810 270A 2.300084 271A 2.330211 272A 2.373075 273A 2.392716 274A 2.427362 275A 2.436964 276A 2.492626 277A 2.513926 278A 2.531106 279A 2.590322 280A 2.638224 281A 2.671945 282A 2.700847 283A 2.709431 284A 2.745622 285A 2.757610 286A 2.812290 287A 2.852033 288A 2.971267 289A 2.982088 290A 2.992880 291A 3.006140 292A 3.014828 293A 3.032030 294A 3.037005 295A 3.158657 296A 3.161995 297A 3.169912 298A 3.186324 299A 3.204747 300A 3.208809 301A 3.236120 302A 3.238874 303A 3.239975 304A 3.332084 305A 3.349680 306A 3.395837 307A 3.402867 308A 3.408140 309A 3.414081 310A 3.427710 311A 3.453161 312A 3.467590 313A 3.493286 314A 3.498403 315A 3.511018 316A 3.540950 317A 3.565159 318A 3.566031 319A 3.570607 320A 3.599384 321A 3.611901 322A 3.623009 323A 3.627716 324A 3.659757 325A 3.670251 326A 3.671383 327A 3.679940 328A 3.683785 329A 3.708984 330A 3.720141 331A 3.732117 332A 3.744006 333A 3.764076 334A 3.796376 335A 3.826677 336A 3.839164 337A 3.846994 338A 3.886183 339A 3.897245 340A 3.902972 341A 3.917408 342A 3.940415 343A 3.950444 344A 3.965563 345A 3.978992 346A 3.993855 347A 4.001793 348A 4.006055 349A 4.041917 350A 4.047035 351A 4.052448 352A 4.061393 353A 4.085755 354A 4.120207 355A 4.129134 356A 4.138006 357A 4.147637 358A 4.160214 359A 4.175269 360A 4.212165 361A 4.228153 362A 4.235671 363A 4.239149 364A 4.242425 365A 4.258505 366A 4.306835 367A 4.307035 368A 4.401507 369A 4.412431 370A 4.420793 371A 4.440079 372A 4.471894 373A 4.479989 374A 4.485247 375A 4.490625 376A 4.514924 377A 4.538697 378A 4.591010 379A 4.593090 380A 4.661290 381A 4.677098 382A 4.700144 383A 4.738618 384A 4.759492 385A 4.766916 386A 4.773921 387A 4.791596 388A 4.804252 389A 4.822328 390A 4.826003 391A 4.852490 392A 4.864045 393A 4.888174 394A 4.900763 395A 4.920665 396A 4.949747 397A 4.953918 398A 4.966238 399A 4.977802 400A 5.011036 401A 5.045804 402A 5.063892 403A 5.074364 404A 5.110860 405A 5.152880 406A 5.196010 407A 5.200441 408A 5.214348 409A 5.224804 410A 5.239223 411A 5.261578 412A 5.328076 413A 5.331688 414A 5.343032 415A 5.384814 416A 5.398615 417A 5.407352 418A 5.424336 419A 5.470311 420A 5.480405 421A 5.597802 422A 5.632663 423A 5.650006 424A 5.670679 425A 5.676686 426A 5.682598 427A 5.691515 428A 5.760627 429A 5.763024 430A 5.789320 431A 5.812944 432A 5.828745 433A 5.836064 434A 5.932649 435A 5.980479 436A 6.028376 437A 6.045216 438A 6.074050 439A 6.149084 440A 6.151649 441A 6.165191 442A 6.173773 443A 6.177331 444A 6.201622 445A 6.281418 446A 6.492869 447A 6.588826 448A 6.590904 449A 6.695237 450A 6.699899 451A 6.744287 452A 6.759614 453A 6.769303 454A 6.807702 455A 7.078736 456A 7.129452 457A 7.284428 458A 7.368055 459A 7.488949 460A 7.493856 461A 7.623653 462A 7.764499 463A 8.014290 464A 8.030127 465A 8.168418 466A 9.013367 467A 9.027633 468A 9.305720 469A 9.305919 470A 9.525954 471A 9.526965 472A 9.680751 473A 9.734263 474A 9.956897 475A 9.976271 476A 10.164142 477A 10.430763 478A 15.309349 479A 15.966110 480A 17.413404 481A 17.593225 482A 18.095420 483A 19.987360 Final Occupation by Irrep: A DOCC [ 25 ] Energy converged. @DF-RHF Final Energy: -331.09693894181868 => Energetics <= Nuclear Repulsion Energy = 236.2501126849362549 One-Electron Energy = -923.3053301068055134 Two-Electron Energy = 355.9582784800505237 DFT Exchange-Correlation Energy = 0.0000000000000000 Empirical Dispersion Energy = 0.0000000000000000 PCM Polarization Energy = 0.0000000000000000 EFP Energy = 0.0000000000000000 Total Energy = -331.0969389418186779 Properties will be evaluated at 0.000000, 0.000000, 0.000000 Bohr Properties computed using the SCF density matrix Nuclear Dipole Moment: (a.u.) X: 4.9841 Y: 0.0400 Z: -0.0008 Electronic Dipole Moment: (a.u.) X: -4.4466 Y: -0.0583 Z: 0.0011 Dipole Moment: (a.u.) X: 0.5375 Y: -0.0183 Z: 0.0003 Total: 0.5378 Dipole Moment: (Debye) X: 1.3661 Y: -0.0466 Z: 0.0006 Total: 1.3669 *** tstop() called on cclearzn.chm.colostate.edu at Mon Jun 18 23:21:09 2018 Module time: user time = 109.37 seconds = 1.82 minutes system time = 1.39 seconds = 0.02 minutes total time = 111 seconds = 1.85 minutes Total time: user time = 10491.36 seconds = 174.86 minutes system time = 93.30 seconds = 1.55 minutes total time = 10590 seconds = 176.50 minutes //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>// // Monomer A HF // //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< Loading Basis Set <= Name: AUG-CC-PVTZ Role: ORBITAL Keyword: BASIS atoms 1, 3-4, 11 entry C line 221 file /home2/shreyac/psi4conda/share/psi4/basis/aug-cc-pvtz.gbs atoms 2 entry O line 313 file /home2/shreyac/psi4conda/share/psi4/basis/aug-cc-pvtz.gbs atoms 5-10, 12-14 entry H line 34 file /home2/shreyac/psi4conda/share/psi4/basis/aug-cc-pvtz.gbs atoms 15 entry F line 359 file /home2/shreyac/psi4conda/share/psi4/basis/aug-cc-pvtz.gbs --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, and Andy Simmonett RHF Reference 1 Threads, 22888 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Angstrom), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- C 1.365466411403 -0.030040334686 0.000112337776 12.000000000000 O 0.146882791403 -0.011177644686 0.000072127776 15.994914619560 C 2.183631871403 -1.297645124686 -0.000057112224 12.000000000000 C 2.139893841403 1.264749105314 -0.000052122224 12.000000000000 H 2.830620251403 -1.320915204686 0.877681867776 1.007825032070 H 1.528885801403 -2.163636744686 -0.001075712224 1.007825032070 H 2.831821051403 -1.319805654686 -0.876964132224 1.007825032070 H 2.785711181403 1.310083755314 0.877685907776 1.007825032070 H 2.786949891403 1.309021125314 -0.876960092224 1.007825032070 H 1.455975011403 2.107890745314 -0.001068402224 1.007825032070 C(Gh) -3.241151658597 0.041265515314 -0.000037692224 12.000000000000 H(Gh) -3.575749658597 0.938557515314 -0.514863692224 1.007825032070 H(Gh) -3.589607658597 0.046498515314 1.029858307776 1.007825032070 H(Gh) -3.603358658597 -0.845080484686 -0.515142692224 1.007825032070 F(Gh) -1.852877645169 0.019777031358 0.000006141031 18.998403224000 Running in c1 symmetry. Rotational constants: A = 0.27258 B = 0.04150 C = 0.03676 [cm^-1] Rotational constants: A = 8171.69178 B = 1244.11568 C = 1101.88921 [MHz] Nuclear repulsion = 119.567219448295404 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-08 Density threshold = 1.00e-08 Integral threshold = 0.00e+00 ==> Primary Basis <== Basis Set: AUG-CC-PVTZ Blend: AUG-CC-PVTZ Number of shells: 165 Number of basis function: 483 Number of Cartesian functions: 555 Spherical Harmonics?: true Max angular momentum: 3 => Loading Basis Set <= Name: (AUG-CC-PVTZ AUX) Role: JKFIT Keyword: DF_BASIS_SCF atoms 1, 3-4, 11 entry C line 161 file /home2/shreyac/psi4conda/share/psi4/basis/aug-cc-pvtz-jkfit.gbs atoms 2 entry O line 285 file /home2/shreyac/psi4conda/share/psi4/basis/aug-cc-pvtz-jkfit.gbs atoms 5-10, 12-14 entry H line 69 file /home2/shreyac/psi4conda/share/psi4/basis/aug-cc-pvtz-jkfit.gbs atoms 15 entry F line 347 file /home2/shreyac/psi4conda/share/psi4/basis/aug-cc-pvtz-jkfit.gbs ==> Pre-Iterations <== ------------------------------------------------------- Irrep Nso Nmo Nalpha Nbeta Ndocc Nsocc ------------------------------------------------------- A 483 483 0 0 0 0 ------------------------------------------------------- Total 483 483 16 16 16 0 ------------------------------------------------------- ==> Integral Setup <== ==> DFJK: Density-Fitted J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: No OpenMP threads: 1 Integrals threads: 1 Memory (MB): 17166 Algorithm: Core Integral Cache: LOAD Schwarz Cutoff: 1E-12 Fitting Condition: 1E-12 => Auxiliary Basis Set <= Basis Set: (AUG-CC-PVTZ AUX) Blend: AUG-CC-PVTZ-JKFIT Number of shells: 306 Number of basis function: 1038 Number of Cartesian functions: 1281 Spherical Harmonics?: true Max angular momentum: 4 Minimum eigenvalue in the overlap matrix is 1.6585497479E-05. 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 0: -193.64931509655148 -1.93649e+02 7.85270e-03 @DF-RHF iter 1: -191.86632640147906 1.78299e+00 1.03271e-03 @DF-RHF iter 2: -191.97261467321323 -1.06288e-01 8.23026e-04 DIIS @DF-RHF iter 3: -192.02681044581132 -5.41958e-02 1.47207e-04 DIIS @DF-RHF iter 4: -192.03393646160828 -7.12602e-03 7.31962e-05 DIIS @DF-RHF iter 5: -192.03537334161524 -1.43688e-03 2.98630e-05 DIIS @DF-RHF iter 6: -192.03568160713655 -3.08266e-04 8.13448e-06 DIIS @DF-RHF iter 7: -192.03570269605328 -2.10889e-05 1.72216e-06 DIIS @DF-RHF iter 8: -192.03570366123694 -9.65184e-07 3.53476e-07 DIIS @DF-RHF iter 9: -192.03570371002621 -4.87893e-08 1.37796e-07 DIIS @DF-RHF iter 10: -192.03570372104068 -1.10145e-08 7.42800e-08 DIIS @DF-RHF iter 11: -192.03570372577815 -4.73747e-09 2.49154e-08 DIIS @DF-RHF iter 12: -192.03570372627536 -4.97209e-10 3.88271e-09 DIIS ==> Post-Iterations <== Orbital Energies (a.u.) ----------------------- Doubly Occupied: 1A -20.545156 2A -11.333077 3A -11.237320 4A -11.233233 5A -1.381561 6A -1.045682 7A -0.969399 8A -0.742305 9A -0.644705 10A -0.637426 11A -0.625445 12A -0.562581 13A -0.561573 14A -0.538824 15A -0.486715 16A -0.414788 Virtual: 17A 0.024904 18A 0.035635 19A 0.036320 20A 0.038831 21A 0.054076 22A 0.055542 23A 0.056705 24A 0.061259 25A 0.074299 26A 0.080464 27A 0.106198 28A 0.111014 29A 0.116910 30A 0.120371 31A 0.122805 32A 0.124219 33A 0.127735 34A 0.133871 35A 0.136935 36A 0.140219 37A 0.149377 38A 0.159481 39A 0.161080 40A 0.162373 41A 0.177858 42A 0.193011 43A 0.201659 44A 0.223754 45A 0.231095 46A 0.238024 47A 0.242825 48A 0.244425 49A 0.254468 50A 0.260489 51A 0.278364 52A 0.284033 53A 0.293340 54A 0.300647 55A 0.307006 56A 0.307847 57A 0.321476 58A 0.323145 59A 0.328568 60A 0.336400 61A 0.337666 62A 0.343326 63A 0.351920 64A 0.353551 65A 0.355571 66A 0.358092 67A 0.362924 68A 0.363003 69A 0.370364 70A 0.371948 71A 0.379251 72A 0.382176 73A 0.396210 74A 0.405553 75A 0.410626 76A 0.419366 77A 0.423249 78A 0.431495 79A 0.437490 80A 0.443117 81A 0.444158 82A 0.454652 83A 0.459120 84A 0.466773 85A 0.470236 86A 0.477776 87A 0.478203 88A 0.487128 89A 0.487473 90A 0.491034 91A 0.496356 92A 0.503502 93A 0.520716 94A 0.526555 95A 0.543266 96A 0.556494 97A 0.568103 98A 0.569350 99A 0.587045 100A 0.593195 101A 0.602398 102A 0.603520 103A 0.610023 104A 0.625708 105A 0.629109 106A 0.634792 107A 0.655103 108A 0.659650 109A 0.666474 110A 0.689744 111A 0.695109 112A 0.697561 113A 0.711792 114A 0.741637 115A 0.765568 116A 0.765636 117A 0.776342 118A 0.779697 119A 0.794462 120A 0.824043 121A 0.835537 122A 0.836099 123A 0.843724 124A 0.851958 125A 0.857435 126A 0.876450 127A 0.883290 128A 0.894775 129A 0.899968 130A 0.902295 131A 0.911848 132A 0.927070 133A 0.929674 134A 0.934477 135A 0.940784 136A 0.945862 137A 0.955582 138A 0.957558 139A 0.960141 140A 0.971372 141A 0.987961 142A 0.991887 143A 1.008260 144A 1.013688 145A 1.029066 146A 1.032917 147A 1.036448 148A 1.045342 149A 1.060926 150A 1.064642 151A 1.071325 152A 1.082110 153A 1.084646 154A 1.090213 155A 1.096084 156A 1.101299 157A 1.108221 158A 1.110429 159A 1.121197 160A 1.128122 161A 1.128532 162A 1.135939 163A 1.148507 164A 1.155561 165A 1.156150 166A 1.162198 167A 1.165596 168A 1.175480 169A 1.187727 170A 1.196193 171A 1.206382 172A 1.214527 173A 1.221734 174A 1.233235 175A 1.239877 176A 1.245402 177A 1.253066 178A 1.267914 179A 1.272733 180A 1.282171 181A 1.301908 182A 1.305966 183A 1.314992 184A 1.327025 185A 1.345244 186A 1.366599 187A 1.375699 188A 1.379414 189A 1.389932 190A 1.412649 191A 1.423093 192A 1.425948 193A 1.430564 194A 1.433913 195A 1.454117 196A 1.469627 197A 1.475449 198A 1.477504 199A 1.507649 200A 1.515883 201A 1.527484 202A 1.535471 203A 1.550372 204A 1.558392 205A 1.570002 206A 1.580061 207A 1.592019 208A 1.607843 209A 1.649766 210A 1.655648 211A 1.656415 212A 1.673313 213A 1.681238 214A 1.698439 215A 1.704145 216A 1.722731 217A 1.733502 218A 1.740198 219A 1.761986 220A 1.781215 221A 1.791024 222A 1.800998 223A 1.805174 224A 1.806459 225A 1.831434 226A 1.834815 227A 1.841738 228A 1.874696 229A 1.881230 230A 1.883639 231A 1.899830 232A 1.904679 233A 1.908338 234A 1.914373 235A 1.952329 236A 1.974760 237A 1.976855 238A 1.986307 239A 2.023804 240A 2.028760 241A 2.033015 242A 2.067540 243A 2.070655 244A 2.082773 245A 2.090020 246A 2.095628 247A 2.114899 248A 2.128249 249A 2.145773 250A 2.174916 251A 2.188359 252A 2.200324 253A 2.207303 254A 2.221012 255A 2.228582 256A 2.244667 257A 2.252813 258A 2.262218 259A 2.285419 260A 2.310747 261A 2.318756 262A 2.363330 263A 2.378344 264A 2.386533 265A 2.419601 266A 2.470016 267A 2.476762 268A 2.487421 269A 2.507701 270A 2.521421 271A 2.533345 272A 2.635300 273A 2.659963 274A 2.695150 275A 2.699708 276A 2.723779 277A 2.731890 278A 2.750917 279A 2.773695 280A 2.815543 281A 2.850279 282A 2.965027 283A 2.998882 284A 3.004087 285A 3.021054 286A 3.041156 287A 3.156462 288A 3.161027 289A 3.196603 290A 3.207298 291A 3.319842 292A 3.338444 293A 3.353092 294A 3.375271 295A 3.387791 296A 3.395925 297A 3.409053 298A 3.429686 299A 3.438977 300A 3.458227 301A 3.487430 302A 3.538066 303A 3.550672 304A 3.558083 305A 3.595583 306A 3.611122 307A 3.641041 308A 3.656571 309A 3.663514 310A 3.668227 311A 3.676108 312A 3.689372 313A 3.703590 314A 3.717804 315A 3.725678 316A 3.731470 317A 3.784016 318A 3.811581 319A 3.830690 320A 3.851155 321A 3.878410 322A 3.893672 323A 3.920606 324A 3.932211 325A 3.950651 326A 3.956949 327A 3.969631 328A 3.978909 329A 3.980640 330A 3.985118 331A 3.998571 332A 4.027685 333A 4.053576 334A 4.074257 335A 4.081073 336A 4.091769 337A 4.100886 338A 4.114391 339A 4.120159 340A 4.138064 341A 4.148876 342A 4.152165 343A 4.164706 344A 4.174161 345A 4.197087 346A 4.205986 347A 4.219725 348A 4.229121 349A 4.238128 350A 4.248407 351A 4.290530 352A 4.312560 353A 4.327254 354A 4.417847 355A 4.420882 356A 4.428494 357A 4.435847 358A 4.466718 359A 4.468461 360A 4.476195 361A 4.477389 362A 4.511012 363A 4.525728 364A 4.561482 365A 4.570923 366A 4.608221 367A 4.608444 368A 4.652019 369A 4.663881 370A 4.677499 371A 4.716396 372A 4.729114 373A 4.754604 374A 4.784973 375A 4.808154 376A 4.831513 377A 4.838232 378A 4.841116 379A 4.858494 380A 4.860649 381A 4.889024 382A 4.907563 383A 4.947213 384A 4.955498 385A 4.960863 386A 5.003428 387A 5.044505 388A 5.060050 389A 5.089376 390A 5.106441 391A 5.128713 392A 5.184892 393A 5.187081 394A 5.223582 395A 5.229190 396A 5.263291 397A 5.301322 398A 5.314215 399A 5.323124 400A 5.356024 401A 5.371990 402A 5.380750 403A 5.386511 404A 5.392208 405A 5.413417 406A 5.417870 407A 5.460896 408A 5.468008 409A 5.475681 410A 5.497282 411A 5.505882 412A 5.574967 413A 5.593132 414A 5.622641 415A 5.641223 416A 5.674801 417A 5.755429 418A 5.765643 419A 5.797170 420A 5.903542 421A 5.960948 422A 5.990725 423A 6.014977 424A 6.016225 425A 6.027707 426A 6.032285 427A 6.141222 428A 6.145562 429A 6.158030 430A 6.196081 431A 6.264477 432A 6.270473 433A 6.299373 434A 6.302142 435A 6.477252 436A 6.681167 437A 6.685235 438A 6.733037 439A 6.746716 440A 6.754652 441A 6.784065 442A 6.789266 443A 6.802223 444A 7.057362 445A 7.063587 446A 7.125808 447A 7.200076 448A 7.361380 449A 7.469533 450A 7.472201 451A 7.616862 452A 7.737013 453A 7.759198 454A 7.762766 455A 7.827319 456A 8.009110 457A 8.119351 458A 8.149860 459A 8.155697 460A 8.370528 461A 10.250128 462A 10.349157 463A 10.450466 464A 10.677600 465A 10.678026 466A 11.121853 467A 11.163534 468A 11.531406 469A 12.547185 470A 13.143126 471A 13.143837 472A 13.511184 473A 13.540546 474A 14.198678 475A 14.717172 476A 14.726176 477A 15.324446 478A 16.385008 479A 17.403819 480A 18.065156 481A 19.978084 482A 52.427733 483A 76.593676 Final Occupation by Irrep: A DOCC [ 16 ] Energy converged. @DF-RHF Final Energy: -192.03570372627536 => Energetics <= Nuclear Repulsion Energy = 119.5672194482954040 One-Electron Energy = -497.2862664299780135 Two-Electron Energy = 185.6833432554072374 DFT Exchange-Correlation Energy = 0.0000000000000000 Empirical Dispersion Energy = 0.0000000000000000 PCM Polarization Energy = 0.0000000000000000 EFP Energy = 0.0000000000000000 Total Energy = -192.0357037262753579 Properties will be evaluated at 0.000000, 0.000000, 0.000000 Bohr Properties computed using the SCF density matrix Nuclear Dipole Moment: (a.u.) X: 93.5962 Y: -1.0288 Z: -0.0002 Electronic Dipole Moment: (a.u.) X: -92.2317 Y: 0.9998 Z: 0.0002 Dipole Moment: (a.u.) X: 1.3645 Y: -0.0290 Z: 0.0000 Total: 1.3648 Dipole Moment: (Debye) X: 3.4682 Y: -0.0737 Z: 0.0001 Total: 3.4689 *** tstop() called on cclearzn.chm.colostate.edu at Mon Jun 18 23:22:26 2018 Module time: user time = 75.84 seconds = 1.26 minutes system time = 0.85 seconds = 0.01 minutes total time = 77 seconds = 1.28 minutes Total time: user time = 10567.21 seconds = 176.12 minutes system time = 94.15 seconds = 1.57 minutes total time = 10667 seconds = 177.78 minutes //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>// // Monomer B HF // //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< Loading Basis Set <= Name: AUG-CC-PVTZ Role: ORBITAL Keyword: BASIS atoms 1, 3-4, 11 entry C line 221 file /home2/shreyac/psi4conda/share/psi4/basis/aug-cc-pvtz.gbs atoms 2 entry O line 313 file /home2/shreyac/psi4conda/share/psi4/basis/aug-cc-pvtz.gbs atoms 5-10, 12-14 entry H line 34 file /home2/shreyac/psi4conda/share/psi4/basis/aug-cc-pvtz.gbs atoms 15 entry F line 359 file /home2/shreyac/psi4conda/share/psi4/basis/aug-cc-pvtz.gbs --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, and Andy Simmonett RHF Reference 1 Threads, 22888 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Angstrom), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- C(Gh) 1.365466411403 -0.030040334686 0.000112337776 12.000000000000 O(Gh) 0.146882791403 -0.011177644686 0.000072127776 15.994914619560 C(Gh) 2.183631871403 -1.297645124686 -0.000057112224 12.000000000000 C(Gh) 2.139893841403 1.264749105314 -0.000052122224 12.000000000000 H(Gh) 2.830620251403 -1.320915204686 0.877681867776 1.007825032070 H(Gh) 1.528885801403 -2.163636744686 -0.001075712224 1.007825032070 H(Gh) 2.831821051403 -1.319805654686 -0.876964132224 1.007825032070 H(Gh) 2.785711181403 1.310083755314 0.877685907776 1.007825032070 H(Gh) 2.786949891403 1.309021125314 -0.876960092224 1.007825032070 H(Gh) 1.455975011403 2.107890745314 -0.001068402224 1.007825032070 C -3.241151658597 0.041265515314 -0.000037692224 12.000000000000 H -3.575749658597 0.938557515314 -0.514863692224 1.007825032070 H -3.589607658597 0.046498515314 1.029858307776 1.007825032070 H -3.603358658597 -0.845080484686 -0.515142692224 1.007825032070 F -1.852877645169 0.019777031358 0.000006141031 18.998403224000 Running in c1 symmetry. Rotational constants: A = 0.27258 B = 0.04150 C = 0.03676 [cm^-1] Rotational constants: A = 8171.69178 B = 1244.11568 C = 1101.88921 [MHz] Nuclear repulsion = 37.307369615258040 Charge = 0 Multiplicity = 1 Electrons = 18 Nalpha = 9 Nbeta = 9 ==> 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 = 0.00e+00 ==> Primary Basis <== Basis Set: AUG-CC-PVTZ Blend: AUG-CC-PVTZ Number of shells: 165 Number of basis function: 483 Number of Cartesian functions: 555 Spherical Harmonics?: true Max angular momentum: 3 => Loading Basis Set <= Name: (AUG-CC-PVTZ AUX) Role: JKFIT Keyword: DF_BASIS_SCF atoms 1, 3-4, 11 entry C line 161 file /home2/shreyac/psi4conda/share/psi4/basis/aug-cc-pvtz-jkfit.gbs atoms 2 entry O line 285 file /home2/shreyac/psi4conda/share/psi4/basis/aug-cc-pvtz-jkfit.gbs atoms 5-10, 12-14 entry H line 69 file /home2/shreyac/psi4conda/share/psi4/basis/aug-cc-pvtz-jkfit.gbs atoms 15 entry F line 347 file /home2/shreyac/psi4conda/share/psi4/basis/aug-cc-pvtz-jkfit.gbs ==> Pre-Iterations <== ------------------------------------------------------- Irrep Nso Nmo Nalpha Nbeta Ndocc Nsocc ------------------------------------------------------- A 483 483 0 0 0 0 ------------------------------------------------------- Total 483 483 9 9 9 0 ------------------------------------------------------- ==> Integral Setup <== ==> DFJK: Density-Fitted J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: No OpenMP threads: 1 Integrals threads: 1 Memory (MB): 17166 Algorithm: Core Integral Cache: LOAD Schwarz Cutoff: 1E-12 Fitting Condition: 1E-12 => Auxiliary Basis Set <= Basis Set: (AUG-CC-PVTZ AUX) Blend: AUG-CC-PVTZ-JKFIT Number of shells: 306 Number of basis function: 1038 Number of Cartesian functions: 1281 Spherical Harmonics?: true Max angular momentum: 4 Minimum eigenvalue in the overlap matrix is 1.6585497479E-05. 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 0: -139.35284724260131 -1.39353e+02 4.62199e-03 @DF-RHF iter 1: -139.00737499467226 3.45472e-01 8.80386e-04 @DF-RHF iter 2: -139.07115952947635 -6.37845e-02 6.10417e-04 DIIS @DF-RHF iter 3: -139.09527150084645 -2.41120e-02 9.40366e-05 DIIS @DF-RHF iter 4: -139.09727792354639 -2.00642e-03 2.47722e-05 DIIS @DF-RHF iter 5: -139.09743669049737 -1.58767e-04 6.83068e-06 DIIS @DF-RHF iter 6: -139.09744760664651 -1.09161e-05 1.96244e-06 DIIS @DF-RHF iter 7: -139.09744835284945 -7.46203e-07 3.57603e-07 DIIS @DF-RHF iter 8: -139.09744838552959 -3.26801e-08 7.17858e-08 DIIS @DF-RHF iter 9: -139.09744838697151 -1.44192e-09 1.39582e-08 DIIS @DF-RHF iter 10: -139.09744838702863 -5.71276e-11 3.78699e-09 DIIS ==> Post-Iterations <== Orbital Energies (a.u.) ----------------------- Doubly Occupied: 1A -26.277566 2A -11.306102 3A -1.584538 4A -0.955852 5A -0.694351 6A -0.694346 7A -0.672292 8A -0.532247 9A -0.532244 Virtual: 10A 0.024591 11A 0.032071 12A 0.036168 13A 0.042425 14A 0.050867 15A 0.052470 16A 0.054921 17A 0.068287 18A 0.074265 19A 0.079129 20A 0.094915 21A 0.107609 22A 0.108516 23A 0.109103 24A 0.121647 25A 0.127360 26A 0.132105 27A 0.135029 28A 0.138245 29A 0.140586 30A 0.150632 31A 0.159307 32A 0.166069 33A 0.186088 34A 0.191822 35A 0.203720 36A 0.217097 37A 0.217567 38A 0.218875 39A 0.224322 40A 0.235991 41A 0.236369 42A 0.259475 43A 0.262432 44A 0.265060 45A 0.282746 46A 0.288731 47A 0.309990 48A 0.311097 49A 0.320928 50A 0.324626 51A 0.326168 52A 0.330527 53A 0.332299 54A 0.335755 55A 0.343024 56A 0.350021 57A 0.351895 58A 0.356653 59A 0.356922 60A 0.367622 61A 0.374462 62A 0.378940 63A 0.382707 64A 0.389071 65A 0.396335 66A 0.398739 67A 0.405298 68A 0.416572 69A 0.421276 70A 0.433845 71A 0.436377 72A 0.447685 73A 0.448736 74A 0.455167 75A 0.464009 76A 0.466897 77A 0.468082 78A 0.481315 79A 0.493592 80A 0.494617 81A 0.498254 82A 0.508098 83A 0.513217 84A 0.520237 85A 0.529701 86A 0.532321 87A 0.539185 88A 0.550026 89A 0.555812 90A 0.570605 91A 0.576180 92A 0.588819 93A 0.594721 94A 0.614018 95A 0.619986 96A 0.640334 97A 0.641547 98A 0.655356 99A 0.660715 100A 0.661088 101A 0.672311 102A 0.675713 103A 0.682149 104A 0.686275 105A 0.694490 106A 0.704211 107A 0.711651 108A 0.715418 109A 0.739204 110A 0.749508 111A 0.769225 112A 0.798271 113A 0.812297 114A 0.814485 115A 0.836015 116A 0.847218 117A 0.864369 118A 0.884176 119A 0.907510 120A 0.913900 121A 0.937600 122A 0.939861 123A 0.946646 124A 0.950512 125A 0.954656 126A 0.967505 127A 0.969685 128A 0.994904 129A 0.997493 130A 1.003603 131A 1.011416 132A 1.017445 133A 1.027151 134A 1.029570 135A 1.035652 136A 1.036427 137A 1.047906 138A 1.054716 139A 1.062116 140A 1.065028 141A 1.066025 142A 1.080401 143A 1.080840 144A 1.086599 145A 1.091505 146A 1.100792 147A 1.101782 148A 1.116495 149A 1.117194 150A 1.127480 151A 1.136892 152A 1.141806 153A 1.152574 154A 1.160609 155A 1.171336 156A 1.175788 157A 1.176759 158A 1.182283 159A 1.193520 160A 1.202709 161A 1.211122 162A 1.217256 163A 1.232881 164A 1.241829 165A 1.248797 166A 1.255147 167A 1.255682 168A 1.265346 169A 1.275013 170A 1.280550 171A 1.282765 172A 1.298483 173A 1.313235 174A 1.327470 175A 1.331714 176A 1.333480 177A 1.350653 178A 1.354109 179A 1.355867 180A 1.373066 181A 1.384801 182A 1.393455 183A 1.397069 184A 1.426406 185A 1.431580 186A 1.446645 187A 1.460921 188A 1.490135 189A 1.500847 190A 1.526440 191A 1.539922 192A 1.540448 193A 1.555511 194A 1.579171 195A 1.581949 196A 1.587335 197A 1.595839 198A 1.605912 199A 1.611017 200A 1.625312 201A 1.628482 202A 1.656365 203A 1.656935 204A 1.665220 205A 1.676884 206A 1.694235 207A 1.732853 208A 1.733960 209A 1.742603 210A 1.753853 211A 1.778054 212A 1.783938 213A 1.803058 214A 1.829849 215A 1.839547 216A 1.849638 217A 1.857192 218A 1.898608 219A 1.904351 220A 1.906400 221A 1.924564 222A 1.939494 223A 1.940799 224A 1.950464 225A 1.966264 226A 2.017759 227A 2.019954 228A 2.024018 229A 2.034657 230A 2.067065 231A 2.074395 232A 2.079218 233A 2.087256 234A 2.108320 235A 2.112811 236A 2.117875 237A 2.123868 238A 2.127122 239A 2.149759 240A 2.155901 241A 2.169561 242A 2.173619 243A 2.210500 244A 2.215946 245A 2.241662 246A 2.248410 247A 2.262988 248A 2.276232 249A 2.317053 250A 2.365551 251A 2.391874 252A 2.399382 253A 2.406846 254A 2.412092 255A 2.448057 256A 2.482499 257A 2.512666 258A 2.513951 259A 2.516824 260A 2.580137 261A 2.606537 262A 2.617808 263A 2.662676 264A 2.675945 265A 2.692448 266A 2.705433 267A 2.718108 268A 2.727107 269A 2.741555 270A 2.754374 271A 2.809807 272A 2.814424 273A 2.825283 274A 2.890558 275A 2.904828 276A 2.913169 277A 2.939692 278A 2.983377 279A 2.991516 280A 2.992205 281A 3.030059 282A 3.077543 283A 3.141121 284A 3.162427 285A 3.181209 286A 3.185944 287A 3.208650 288A 3.214389 289A 3.264213 290A 3.327173 291A 3.340190 292A 3.381811 293A 3.394941 294A 3.414426 295A 3.436019 296A 3.511208 297A 3.515864 298A 3.543207 299A 3.588537 300A 3.606019 301A 3.618740 302A 3.626864 303A 3.666560 304A 3.711932 305A 3.779239 306A 3.841861 307A 3.844268 308A 3.868214 309A 3.884408 310A 3.884914 311A 3.952728 312A 3.978628 313A 4.019833 314A 4.039552 315A 4.050219 316A 4.061364 317A 4.066512 318A 4.121872 319A 4.129009 320A 4.140976 321A 4.155988 322A 4.195622 323A 4.202627 324A 4.209275 325A 4.232646 326A 4.239225 327A 4.253637 328A 4.256854 329A 4.258114 330A 4.265471 331A 4.322975 332A 4.329757 333A 4.349383 334A 4.356325 335A 4.366714 336A 4.392853 337A 4.439864 338A 4.457108 339A 4.477631 340A 4.492239 341A 4.513948 342A 4.520117 343A 4.543758 344A 4.563110 345A 4.575260 346A 4.604856 347A 4.612550 348A 4.613827 349A 4.624321 350A 4.691433 351A 4.708561 352A 4.718960 353A 4.752507 354A 4.766770 355A 4.775751 356A 4.780147 357A 4.784859 358A 4.792280 359A 4.820998 360A 4.823140 361A 4.862657 362A 4.880781 363A 4.898274 364A 4.909278 365A 4.927894 366A 4.931186 367A 4.934600 368A 4.949562 369A 5.006683 370A 5.014814 371A 5.031251 372A 5.058202 373A 5.090089 374A 5.128631 375A 5.140971 376A 5.149489 377A 5.156801 378A 5.182975 379A 5.205785 380A 5.210005 381A 5.273554 382A 5.307274 383A 5.308345 384A 5.369605 385A 5.392184 386A 5.406314 387A 5.430465 388A 5.464551 389A 5.492177 390A 5.534521 391A 5.540712 392A 5.542558 393A 5.554323 394A 5.582368 395A 5.646315 396A 5.646502 397A 5.655977 398A 5.656568 399A 5.661630 400A 5.706265 401A 5.735354 402A 5.751384 403A 5.752511 404A 5.766368 405A 5.779060 406A 5.786553 407A 5.793264 408A 5.937854 409A 5.967243 410A 5.990579 411A 6.006190 412A 6.042922 413A 6.144185 414A 6.145303 415A 6.227056 416A 6.231900 417A 6.239884 418A 6.269922 419A 6.321470 420A 6.336621 421A 6.449284 422A 6.476537 423A 6.566057 424A 6.568631 425A 6.603740 426A 6.711587 427A 6.807344 428A 6.859294 429A 6.992329 430A 7.032916 431A 7.203965 432A 7.229746 433A 7.264473 434A 7.383390 435A 7.609341 436A 7.652212 437A 7.807544 438A 7.826517 439A 7.856788 440A 7.863166 441A 7.869923 442A 7.882365 443A 8.041128 444A 8.046683 445A 8.209803 446A 8.218979 447A 8.278626 448A 8.388125 449A 8.388704 450A 8.494510 451A 8.567435 452A 8.977366 453A 8.991915 454A 9.000773 455A 9.260488 456A 9.277406 457A 9.293960 458A 9.487427 459A 9.490132 460A 9.661375 461A 9.718524 462A 9.880753 463A 9.925036 464A 9.954133 465A 10.052114 466A 10.060789 467A 10.137717 468A 10.260007 469A 10.378013 470A 10.393127 471A 10.505575 472A 10.622760 473A 10.999417 474A 12.109079 475A 12.734863 476A 12.909476 477A 14.287807 478A 15.976001 479A 17.585358 480A 50.872862 481A 52.251276 482A 55.729528 483A 68.225282 Final Occupation by Irrep: A DOCC [ 9 ] Energy converged. @DF-RHF Final Energy: -139.09744838702863 => Energetics <= Nuclear Repulsion Energy = 37.3073696152580396 One-Electron Energy = -266.3105607965959507 Two-Electron Energy = 89.9057427943092762 DFT Exchange-Correlation Energy = 0.0000000000000000 Empirical Dispersion Energy = 0.0000000000000000 PCM Polarization Energy = 0.0000000000000000 EFP Energy = 0.0000000000000000 Total Energy = -139.0974483870286349 Properties will be evaluated at 0.000000, 0.000000, 0.000000 Bohr Properties computed using the SCF density matrix Nuclear Dipole Moment: (a.u.) X: -88.6121 Y: 1.0688 Z: -0.0006 Electronic Dipole Moment: (a.u.) X: 87.7968 Y: -1.0561 Z: 0.0006 Dipole Moment: (a.u.) X: -0.8154 Y: 0.0126 Z: -0.0000 Total: 0.8155 Dipole Moment: (Debye) X: -2.0724 Y: 0.0321 Z: -0.0001 Total: 2.0727 *** tstop() called on cclearzn.chm.colostate.edu at Mon Jun 18 23:23:28 2018 Module time: user time = 61.63 seconds = 1.03 minutes system time = 0.69 seconds = 0.01 minutes total time = 62 seconds = 1.03 minutes Total time: user time = 10628.84 seconds = 177.15 minutes system time = 94.88 seconds = 1.58 minutes total time = 10729 seconds = 178.82 minutes => Loading Basis Set <= Name: (AUG-CC-PVTZ AUX) Role: RIFIT Keyword: DF_BASIS_SAPT atoms 1, 3-4, 11 entry C line 147 file /home2/shreyac/psi4conda/share/psi4/basis/aug-cc-pvtz-ri.gbs atoms 2 entry O line 263 file /home2/shreyac/psi4conda/share/psi4/basis/aug-cc-pvtz-ri.gbs atoms 5-10, 12-14 entry H line 29 file /home2/shreyac/psi4conda/share/psi4/basis/aug-cc-pvtz-ri.gbs atoms 15 entry F line 321 file /home2/shreyac/psi4conda/share/psi4/basis/aug-cc-pvtz-ri.gbs //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>// // SAPT2+3 // //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>// // Dimer HF // //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< Loading Basis Set <= Name: AUG-CC-PVTZ Role: ORBITAL Keyword: BASIS atoms 1, 3-4, 11 entry C line 221 file /home2/shreyac/psi4conda/share/psi4/basis/aug-cc-pvtz.gbs atoms 2 entry O line 313 file /home2/shreyac/psi4conda/share/psi4/basis/aug-cc-pvtz.gbs atoms 5-10, 12-14 entry H line 34 file /home2/shreyac/psi4conda/share/psi4/basis/aug-cc-pvtz.gbs atoms 15 entry F line 359 file /home2/shreyac/psi4conda/share/psi4/basis/aug-cc-pvtz.gbs --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, and Andy Simmonett RHF Reference 1 Threads, 22888 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Angstrom), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- C 1.365466411403 -0.030040334686 0.000112337776 12.000000000000 O 0.146882791403 -0.011177644686 0.000072127776 15.994914619560 C 2.183631871403 -1.297645124686 -0.000057112224 12.000000000000 C 2.139893841403 1.264749105314 -0.000052122224 12.000000000000 H 2.830620251403 -1.320915204686 0.877681867776 1.007825032070 H 1.528885801403 -2.163636744686 -0.001075712224 1.007825032070 H 2.831821051403 -1.319805654686 -0.876964132224 1.007825032070 H 2.785711181403 1.310083755314 0.877685907776 1.007825032070 H 2.786949891403 1.309021125314 -0.876960092224 1.007825032070 H 1.455975011403 2.107890745314 -0.001068402224 1.007825032070 C -3.241151658597 0.041265515314 -0.000037692224 12.000000000000 H -3.575749658597 0.938557515314 -0.514863692224 1.007825032070 H -3.589607658597 0.046498515314 1.029858307776 1.007825032070 H -3.603358658597 -0.845080484686 -0.515142692224 1.007825032070 F -1.852877645169 0.019777031358 0.000006141031 18.998403224000 Running in c1 symmetry. Rotational constants: A = 0.27258 B = 0.04150 C = 0.03676 [cm^-1] Rotational constants: A = 8171.69178 B = 1244.11568 C = 1101.88921 [MHz] Nuclear repulsion = 236.250112684936255 Charge = 0 Multiplicity = 1 Electrons = 50 Nalpha = 25 Nbeta = 25 ==> 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 = 0.00e+00 ==> Primary Basis <== Basis Set: AUG-CC-PVTZ Blend: AUG-CC-PVTZ Number of shells: 165 Number of basis function: 483 Number of Cartesian functions: 555 Spherical Harmonics?: true Max angular momentum: 3 => Loading Basis Set <= Name: (AUG-CC-PVTZ AUX) Role: JKFIT Keyword: DF_BASIS_SCF atoms 1, 3-4, 11 entry C line 161 file /home2/shreyac/psi4conda/share/psi4/basis/aug-cc-pvtz-jkfit.gbs atoms 2 entry O line 285 file /home2/shreyac/psi4conda/share/psi4/basis/aug-cc-pvtz-jkfit.gbs atoms 5-10, 12-14 entry H line 69 file /home2/shreyac/psi4conda/share/psi4/basis/aug-cc-pvtz-jkfit.gbs atoms 15 entry F line 347 file /home2/shreyac/psi4conda/share/psi4/basis/aug-cc-pvtz-jkfit.gbs ==> Pre-Iterations <== ------------------------------------------------------- Irrep Nso Nmo Nalpha Nbeta Ndocc Nsocc ------------------------------------------------------- A 483 483 0 0 0 0 ------------------------------------------------------- Total 483 483 25 25 25 0 ------------------------------------------------------- ==> Integral Setup <== ==> DFJK: Density-Fitted J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: No OpenMP threads: 1 Integrals threads: 1 Memory (MB): 17166 Algorithm: Core Integral Cache: SAVE Schwarz Cutoff: 1E-12 Fitting Condition: 1E-12 => Auxiliary Basis Set <= Basis Set: (AUG-CC-PVTZ AUX) Blend: AUG-CC-PVTZ-JKFIT Number of shells: 306 Number of basis function: 1038 Number of Cartesian functions: 1281 Spherical Harmonics?: true Max angular momentum: 4 Minimum eigenvalue in the overlap matrix is 1.6585497479E-05. 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 0: -333.20644094482236 -3.33206e+02 9.26211e-03 @DF-RHF iter 1: -330.86046886528004 2.34597e+00 1.26860e-03 @DF-RHF iter 2: -331.01159776555062 -1.51129e-01 9.68682e-04 DIIS @DF-RHF iter 3: -331.08567349363511 -7.40757e-02 1.83729e-04 DIIS @DF-RHF iter 4: -331.09463674832875 -8.96325e-03 8.73955e-05 DIIS @DF-RHF iter 5: -331.09646120146192 -1.82445e-03 3.48425e-05 DIIS @DF-RHF iter 6: -331.09688151044509 -4.20309e-04 1.47498e-05 DIIS @DF-RHF iter 7: -331.09693291515475 -5.14047e-05 4.45335e-06 DIIS @DF-RHF iter 8: -331.09693856003025 -5.64488e-06 1.10967e-06 DIIS @DF-RHF iter 9: -331.09693889630995 -3.36280e-07 2.96101e-07 DIIS @DF-RHF iter 10: -331.09693893012400 -3.38140e-08 1.26217e-07 DIIS @DF-RHF iter 11: -331.09693893827688 -8.15288e-09 6.33537e-08 DIIS @DF-RHF iter 12: -331.09693894119084 -2.91396e-09 2.73198e-08 DIIS @DF-RHF iter 13: -331.09693894181868 -6.27836e-10 7.84817e-09 DIIS ==> Post-Iterations <== Orbital Energies (a.u.) ----------------------- Doubly Occupied: 1A -26.238127 2A -20.521014 3A -11.313452 4A -11.278816 5A -11.226568 6A -11.222460 7A -1.552061 8A -1.363291 9A -1.034055 10A -0.958211 11A -0.932508 12A -0.739578 13A -0.664550 14A -0.663766 15A -0.663729 16A -0.629764 17A -0.613568 18A -0.593713 19A -0.551472 20A -0.532419 21A -0.527977 22A -0.506230 23A -0.504495 24A -0.465744 25A -0.396817 Virtual: 26A 0.028883 27A 0.037220 28A 0.038308 29A 0.042127 30A 0.054144 31A 0.055299 32A 0.057075 33A 0.064249 34A 0.074475 35A 0.082966 36A 0.107364 37A 0.115782 38A 0.124054 39A 0.127555 40A 0.128492 41A 0.134105 42A 0.137359 43A 0.139047 44A 0.142873 45A 0.143801 46A 0.154315 47A 0.164275 48A 0.167958 49A 0.171813 50A 0.183619 51A 0.200145 52A 0.205343 53A 0.225358 54A 0.229917 55A 0.230988 56A 0.237908 57A 0.252380 58A 0.254296 59A 0.265877 60A 0.286059 61A 0.286936 62A 0.299387 63A 0.304338 64A 0.309533 65A 0.314976 66A 0.328337 67A 0.340213 68A 0.341119 69A 0.347447 70A 0.351191 71A 0.352825 72A 0.355553 73A 0.359409 74A 0.361099 75A 0.363848 76A 0.364542 77A 0.368970 78A 0.369794 79A 0.375652 80A 0.383977 81A 0.398398 82A 0.404090 83A 0.405370 84A 0.410559 85A 0.427142 86A 0.428512 87A 0.432205 88A 0.434801 89A 0.437973 90A 0.448820 91A 0.450439 92A 0.458249 93A 0.473217 94A 0.473787 95A 0.483520 96A 0.485330 97A 0.486551 98A 0.492247 99A 0.497298 100A 0.501450 101A 0.510142 102A 0.534743 103A 0.537034 104A 0.547830 105A 0.553790 106A 0.555284 107A 0.566925 108A 0.576298 109A 0.577827 110A 0.604944 111A 0.606056 112A 0.611485 113A 0.626925 114A 0.634583 115A 0.640417 116A 0.659301 117A 0.665379 118A 0.667826 119A 0.695402 120A 0.702215 121A 0.721980 122A 0.747418 123A 0.773388 124A 0.775470 125A 0.783447 126A 0.785195 127A 0.801347 128A 0.806195 129A 0.827880 130A 0.834059 131A 0.835098 132A 0.843826 133A 0.845547 134A 0.853575 135A 0.860022 136A 0.860602 137A 0.872476 138A 0.887047 139A 0.901535 140A 0.904542 141A 0.907710 142A 0.914395 143A 0.921386 144A 0.938667 145A 0.940209 146A 0.942813 147A 0.952362 148A 0.963289 149A 0.965922 150A 0.968141 151A 0.969358 152A 0.981453 153A 0.989766 154A 1.001685 155A 1.010311 156A 1.021065 157A 1.037496 158A 1.040330 159A 1.049862 160A 1.054037 161A 1.066097 162A 1.068737 163A 1.074694 164A 1.080183 165A 1.083911 166A 1.086509 167A 1.096447 168A 1.109293 169A 1.115182 170A 1.119941 171A 1.130521 172A 1.133601 173A 1.140860 174A 1.146010 175A 1.155545 176A 1.173940 177A 1.191315 178A 1.195017 179A 1.195344 180A 1.212681 181A 1.213050 182A 1.215518 183A 1.221514 184A 1.233186 185A 1.245251 186A 1.247399 187A 1.259212 188A 1.267173 189A 1.277408 190A 1.280618 191A 1.284018 192A 1.291501 193A 1.312764 194A 1.346963 195A 1.350965 196A 1.367230 197A 1.380429 198A 1.402202 199A 1.416347 200A 1.429226 201A 1.445837 202A 1.463942 203A 1.482280 204A 1.491544 205A 1.501811 206A 1.530237 207A 1.537977 208A 1.541260 209A 1.554184 210A 1.564138 211A 1.575047 212A 1.587593 213A 1.600560 214A 1.608443 215A 1.614647 216A 1.616544 217A 1.639880 218A 1.651929 219A 1.660725 220A 1.670895 221A 1.674329 222A 1.676543 223A 1.681961 224A 1.693257 225A 1.697239 226A 1.700542 227A 1.716003 228A 1.728069 229A 1.734745 230A 1.742610 231A 1.764276 232A 1.781067 233A 1.804198 234A 1.815019 235A 1.817891 236A 1.824351 237A 1.839966 238A 1.842641 239A 1.852061 240A 1.878086 241A 1.880226 242A 1.886230 243A 1.907951 244A 1.916318 245A 1.927392 246A 1.936113 247A 1.942156 248A 1.964669 249A 1.981572 250A 1.997490 251A 2.024416 252A 2.026300 253A 2.053897 254A 2.065591 255A 2.082511 256A 2.100953 257A 2.119471 258A 2.139373 259A 2.158404 260A 2.176931 261A 2.191605 262A 2.206929 263A 2.209078 264A 2.218235 265A 2.221291 266A 2.241994 267A 2.261912 268A 2.266788 269A 2.275810 270A 2.300084 271A 2.330211 272A 2.373075 273A 2.392716 274A 2.427362 275A 2.436964 276A 2.492626 277A 2.513926 278A 2.531106 279A 2.590322 280A 2.638224 281A 2.671945 282A 2.700847 283A 2.709431 284A 2.745622 285A 2.757610 286A 2.812290 287A 2.852033 288A 2.971267 289A 2.982088 290A 2.992880 291A 3.006140 292A 3.014828 293A 3.032030 294A 3.037005 295A 3.158657 296A 3.161995 297A 3.169912 298A 3.186324 299A 3.204747 300A 3.208809 301A 3.236120 302A 3.238874 303A 3.239975 304A 3.332084 305A 3.349680 306A 3.395837 307A 3.402867 308A 3.408140 309A 3.414081 310A 3.427710 311A 3.453161 312A 3.467590 313A 3.493286 314A 3.498403 315A 3.511018 316A 3.540950 317A 3.565159 318A 3.566031 319A 3.570607 320A 3.599384 321A 3.611901 322A 3.623009 323A 3.627716 324A 3.659757 325A 3.670251 326A 3.671383 327A 3.679940 328A 3.683785 329A 3.708984 330A 3.720141 331A 3.732117 332A 3.744006 333A 3.764076 334A 3.796376 335A 3.826677 336A 3.839164 337A 3.846994 338A 3.886183 339A 3.897245 340A 3.902972 341A 3.917408 342A 3.940415 343A 3.950444 344A 3.965563 345A 3.978992 346A 3.993855 347A 4.001793 348A 4.006055 349A 4.041917 350A 4.047035 351A 4.052448 352A 4.061393 353A 4.085755 354A 4.120207 355A 4.129134 356A 4.138006 357A 4.147637 358A 4.160214 359A 4.175269 360A 4.212165 361A 4.228153 362A 4.235671 363A 4.239149 364A 4.242425 365A 4.258505 366A 4.306835 367A 4.307035 368A 4.401507 369A 4.412431 370A 4.420793 371A 4.440079 372A 4.471894 373A 4.479989 374A 4.485247 375A 4.490625 376A 4.514924 377A 4.538697 378A 4.591010 379A 4.593090 380A 4.661290 381A 4.677098 382A 4.700144 383A 4.738618 384A 4.759492 385A 4.766916 386A 4.773921 387A 4.791596 388A 4.804252 389A 4.822328 390A 4.826003 391A 4.852490 392A 4.864045 393A 4.888174 394A 4.900763 395A 4.920665 396A 4.949747 397A 4.953918 398A 4.966238 399A 4.977802 400A 5.011036 401A 5.045804 402A 5.063892 403A 5.074364 404A 5.110860 405A 5.152880 406A 5.196010 407A 5.200441 408A 5.214348 409A 5.224804 410A 5.239223 411A 5.261578 412A 5.328076 413A 5.331688 414A 5.343032 415A 5.384814 416A 5.398615 417A 5.407352 418A 5.424336 419A 5.470311 420A 5.480405 421A 5.597802 422A 5.632663 423A 5.650006 424A 5.670679 425A 5.676686 426A 5.682598 427A 5.691515 428A 5.760627 429A 5.763024 430A 5.789320 431A 5.812944 432A 5.828745 433A 5.836064 434A 5.932649 435A 5.980479 436A 6.028376 437A 6.045216 438A 6.074050 439A 6.149084 440A 6.151649 441A 6.165191 442A 6.173773 443A 6.177331 444A 6.201622 445A 6.281418 446A 6.492869 447A 6.588826 448A 6.590904 449A 6.695237 450A 6.699899 451A 6.744287 452A 6.759614 453A 6.769303 454A 6.807702 455A 7.078736 456A 7.129452 457A 7.284428 458A 7.368055 459A 7.488949 460A 7.493856 461A 7.623653 462A 7.764499 463A 8.014290 464A 8.030127 465A 8.168418 466A 9.013367 467A 9.027633 468A 9.305720 469A 9.305919 470A 9.525954 471A 9.526965 472A 9.680751 473A 9.734263 474A 9.956897 475A 9.976271 476A 10.164142 477A 10.430763 478A 15.309349 479A 15.966110 480A 17.413404 481A 17.593225 482A 18.095420 483A 19.987360 Final Occupation by Irrep: A DOCC [ 25 ] Energy converged. @DF-RHF Final Energy: -331.09693894181868 => Energetics <= Nuclear Repulsion Energy = 236.2501126849362549 One-Electron Energy = -923.3053301068055134 Two-Electron Energy = 355.9582784800505237 DFT Exchange-Correlation Energy = 0.0000000000000000 Empirical Dispersion Energy = 0.0000000000000000 PCM Polarization Energy = 0.0000000000000000 EFP Energy = 0.0000000000000000 Total Energy = -331.0969389418186779 Properties will be evaluated at 0.000000, 0.000000, 0.000000 Bohr Properties computed using the SCF density matrix Nuclear Dipole Moment: (a.u.) X: 4.9841 Y: 0.0400 Z: -0.0008 Electronic Dipole Moment: (a.u.) X: -4.4466 Y: -0.0583 Z: 0.0011 Dipole Moment: (a.u.) X: 0.5375 Y: -0.0183 Z: 0.0003 Total: 0.5378 Dipole Moment: (Debye) X: 1.3661 Y: -0.0466 Z: 0.0006 Total: 1.3669 *** tstop() called on cclearzn.chm.colostate.edu at Tue Jun 19 02:15:45 2018 Module time: user time = 108.24 seconds = 1.80 minutes system time = 1.39 seconds = 0.02 minutes total time = 110 seconds = 1.83 minutes Total time: user time = 20871.21 seconds = 347.85 minutes system time = 185.61 seconds = 3.09 minutes total time = 21066 seconds = 351.10 minutes //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>// // Monomer A HF // //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< Loading Basis Set <= Name: AUG-CC-PVTZ Role: ORBITAL Keyword: BASIS atoms 1, 3-4, 11 entry C line 221 file /home2/shreyac/psi4conda/share/psi4/basis/aug-cc-pvtz.gbs atoms 2 entry O line 313 file /home2/shreyac/psi4conda/share/psi4/basis/aug-cc-pvtz.gbs atoms 5-10, 12-14 entry H line 34 file /home2/shreyac/psi4conda/share/psi4/basis/aug-cc-pvtz.gbs atoms 15 entry F line 359 file /home2/shreyac/psi4conda/share/psi4/basis/aug-cc-pvtz.gbs --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, and Andy Simmonett RHF Reference 1 Threads, 22888 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Angstrom), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- C 1.365466411403 -0.030040334686 0.000112337776 12.000000000000 O 0.146882791403 -0.011177644686 0.000072127776 15.994914619560 C 2.183631871403 -1.297645124686 -0.000057112224 12.000000000000 C 2.139893841403 1.264749105314 -0.000052122224 12.000000000000 H 2.830620251403 -1.320915204686 0.877681867776 1.007825032070 H 1.528885801403 -2.163636744686 -0.001075712224 1.007825032070 H 2.831821051403 -1.319805654686 -0.876964132224 1.007825032070 H 2.785711181403 1.310083755314 0.877685907776 1.007825032070 H 2.786949891403 1.309021125314 -0.876960092224 1.007825032070 H 1.455975011403 2.107890745314 -0.001068402224 1.007825032070 C(Gh) -3.241151658597 0.041265515314 -0.000037692224 12.000000000000 H(Gh) -3.575749658597 0.938557515314 -0.514863692224 1.007825032070 H(Gh) -3.589607658597 0.046498515314 1.029858307776 1.007825032070 H(Gh) -3.603358658597 -0.845080484686 -0.515142692224 1.007825032070 F(Gh) -1.852877645169 0.019777031358 0.000006141031 18.998403224000 Running in c1 symmetry. Rotational constants: A = 0.27258 B = 0.04150 C = 0.03676 [cm^-1] Rotational constants: A = 8171.69178 B = 1244.11568 C = 1101.88921 [MHz] Nuclear repulsion = 119.567219448295404 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-08 Density threshold = 1.00e-08 Integral threshold = 0.00e+00 ==> Primary Basis <== Basis Set: AUG-CC-PVTZ Blend: AUG-CC-PVTZ Number of shells: 165 Number of basis function: 483 Number of Cartesian functions: 555 Spherical Harmonics?: true Max angular momentum: 3 => Loading Basis Set <= Name: (AUG-CC-PVTZ AUX) Role: JKFIT Keyword: DF_BASIS_SCF atoms 1, 3-4, 11 entry C line 161 file /home2/shreyac/psi4conda/share/psi4/basis/aug-cc-pvtz-jkfit.gbs atoms 2 entry O line 285 file /home2/shreyac/psi4conda/share/psi4/basis/aug-cc-pvtz-jkfit.gbs atoms 5-10, 12-14 entry H line 69 file /home2/shreyac/psi4conda/share/psi4/basis/aug-cc-pvtz-jkfit.gbs atoms 15 entry F line 347 file /home2/shreyac/psi4conda/share/psi4/basis/aug-cc-pvtz-jkfit.gbs ==> Pre-Iterations <== ------------------------------------------------------- Irrep Nso Nmo Nalpha Nbeta Ndocc Nsocc ------------------------------------------------------- A 483 483 0 0 0 0 ------------------------------------------------------- Total 483 483 16 16 16 0 ------------------------------------------------------- ==> Integral Setup <== ==> DFJK: Density-Fitted J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: No OpenMP threads: 1 Integrals threads: 1 Memory (MB): 17166 Algorithm: Core Integral Cache: LOAD Schwarz Cutoff: 1E-12 Fitting Condition: 1E-12 => Auxiliary Basis Set <= Basis Set: (AUG-CC-PVTZ AUX) Blend: AUG-CC-PVTZ-JKFIT Number of shells: 306 Number of basis function: 1038 Number of Cartesian functions: 1281 Spherical Harmonics?: true Max angular momentum: 4 Minimum eigenvalue in the overlap matrix is 1.6585497479E-05. 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 0: -193.64931509655148 -1.93649e+02 7.85270e-03 @DF-RHF iter 1: -191.86632640147906 1.78299e+00 1.03271e-03 @DF-RHF iter 2: -191.97261467321323 -1.06288e-01 8.23026e-04 DIIS @DF-RHF iter 3: -192.02681044581132 -5.41958e-02 1.47207e-04 DIIS @DF-RHF iter 4: -192.03393646160828 -7.12602e-03 7.31962e-05 DIIS @DF-RHF iter 5: -192.03537334161524 -1.43688e-03 2.98630e-05 DIIS @DF-RHF iter 6: -192.03568160713655 -3.08266e-04 8.13448e-06 DIIS @DF-RHF iter 7: -192.03570269605328 -2.10889e-05 1.72216e-06 DIIS @DF-RHF iter 8: -192.03570366123694 -9.65184e-07 3.53476e-07 DIIS @DF-RHF iter 9: -192.03570371002621 -4.87893e-08 1.37796e-07 DIIS @DF-RHF iter 10: -192.03570372104068 -1.10145e-08 7.42800e-08 DIIS @DF-RHF iter 11: -192.03570372577815 -4.73747e-09 2.49154e-08 DIIS @DF-RHF iter 12: -192.03570372627536 -4.97209e-10 3.88271e-09 DIIS ==> Post-Iterations <== Orbital Energies (a.u.) ----------------------- Doubly Occupied: 1A -20.545156 2A -11.333077 3A -11.237320 4A -11.233233 5A -1.381561 6A -1.045682 7A -0.969399 8A -0.742305 9A -0.644705 10A -0.637426 11A -0.625445 12A -0.562581 13A -0.561573 14A -0.538824 15A -0.486715 16A -0.414788 Virtual: 17A 0.024904 18A 0.035635 19A 0.036320 20A 0.038831 21A 0.054076 22A 0.055542 23A 0.056705 24A 0.061259 25A 0.074299 26A 0.080464 27A 0.106198 28A 0.111014 29A 0.116910 30A 0.120371 31A 0.122805 32A 0.124219 33A 0.127735 34A 0.133871 35A 0.136935 36A 0.140219 37A 0.149377 38A 0.159481 39A 0.161080 40A 0.162373 41A 0.177858 42A 0.193011 43A 0.201659 44A 0.223754 45A 0.231095 46A 0.238024 47A 0.242825 48A 0.244425 49A 0.254468 50A 0.260489 51A 0.278364 52A 0.284033 53A 0.293340 54A 0.300647 55A 0.307006 56A 0.307847 57A 0.321476 58A 0.323145 59A 0.328568 60A 0.336400 61A 0.337666 62A 0.343326 63A 0.351920 64A 0.353551 65A 0.355571 66A 0.358092 67A 0.362924 68A 0.363003 69A 0.370364 70A 0.371948 71A 0.379251 72A 0.382176 73A 0.396210 74A 0.405553 75A 0.410626 76A 0.419366 77A 0.423249 78A 0.431495 79A 0.437490 80A 0.443117 81A 0.444158 82A 0.454652 83A 0.459120 84A 0.466773 85A 0.470236 86A 0.477776 87A 0.478203 88A 0.487128 89A 0.487473 90A 0.491034 91A 0.496356 92A 0.503502 93A 0.520716 94A 0.526555 95A 0.543266 96A 0.556494 97A 0.568103 98A 0.569350 99A 0.587045 100A 0.593195 101A 0.602398 102A 0.603520 103A 0.610023 104A 0.625708 105A 0.629109 106A 0.634792 107A 0.655103 108A 0.659650 109A 0.666474 110A 0.689744 111A 0.695109 112A 0.697561 113A 0.711792 114A 0.741637 115A 0.765568 116A 0.765636 117A 0.776342 118A 0.779697 119A 0.794462 120A 0.824043 121A 0.835537 122A 0.836099 123A 0.843724 124A 0.851958 125A 0.857435 126A 0.876450 127A 0.883290 128A 0.894775 129A 0.899968 130A 0.902295 131A 0.911848 132A 0.927070 133A 0.929674 134A 0.934477 135A 0.940784 136A 0.945862 137A 0.955582 138A 0.957558 139A 0.960141 140A 0.971372 141A 0.987961 142A 0.991887 143A 1.008260 144A 1.013688 145A 1.029066 146A 1.032917 147A 1.036448 148A 1.045342 149A 1.060926 150A 1.064642 151A 1.071325 152A 1.082110 153A 1.084646 154A 1.090213 155A 1.096084 156A 1.101299 157A 1.108221 158A 1.110429 159A 1.121197 160A 1.128122 161A 1.128532 162A 1.135939 163A 1.148507 164A 1.155561 165A 1.156150 166A 1.162198 167A 1.165596 168A 1.175480 169A 1.187727 170A 1.196193 171A 1.206382 172A 1.214527 173A 1.221734 174A 1.233235 175A 1.239877 176A 1.245402 177A 1.253066 178A 1.267914 179A 1.272733 180A 1.282171 181A 1.301908 182A 1.305966 183A 1.314992 184A 1.327025 185A 1.345244 186A 1.366599 187A 1.375699 188A 1.379414 189A 1.389932 190A 1.412649 191A 1.423093 192A 1.425948 193A 1.430564 194A 1.433913 195A 1.454117 196A 1.469627 197A 1.475449 198A 1.477504 199A 1.507649 200A 1.515883 201A 1.527484 202A 1.535471 203A 1.550372 204A 1.558392 205A 1.570002 206A 1.580061 207A 1.592019 208A 1.607843 209A 1.649766 210A 1.655648 211A 1.656415 212A 1.673313 213A 1.681238 214A 1.698439 215A 1.704145 216A 1.722731 217A 1.733502 218A 1.740198 219A 1.761986 220A 1.781215 221A 1.791024 222A 1.800998 223A 1.805174 224A 1.806459 225A 1.831434 226A 1.834815 227A 1.841738 228A 1.874696 229A 1.881230 230A 1.883639 231A 1.899830 232A 1.904679 233A 1.908338 234A 1.914373 235A 1.952329 236A 1.974760 237A 1.976855 238A 1.986307 239A 2.023804 240A 2.028760 241A 2.033015 242A 2.067540 243A 2.070655 244A 2.082773 245A 2.090020 246A 2.095628 247A 2.114899 248A 2.128249 249A 2.145773 250A 2.174916 251A 2.188359 252A 2.200324 253A 2.207303 254A 2.221012 255A 2.228582 256A 2.244667 257A 2.252813 258A 2.262218 259A 2.285419 260A 2.310747 261A 2.318756 262A 2.363330 263A 2.378344 264A 2.386533 265A 2.419601 266A 2.470016 267A 2.476762 268A 2.487421 269A 2.507701 270A 2.521421 271A 2.533345 272A 2.635300 273A 2.659963 274A 2.695150 275A 2.699708 276A 2.723779 277A 2.731890 278A 2.750917 279A 2.773695 280A 2.815543 281A 2.850279 282A 2.965027 283A 2.998882 284A 3.004087 285A 3.021054 286A 3.041156 287A 3.156462 288A 3.161027 289A 3.196603 290A 3.207298 291A 3.319842 292A 3.338444 293A 3.353092 294A 3.375271 295A 3.387791 296A 3.395925 297A 3.409053 298A 3.429686 299A 3.438977 300A 3.458227 301A 3.487430 302A 3.538066 303A 3.550672 304A 3.558083 305A 3.595583 306A 3.611122 307A 3.641041 308A 3.656571 309A 3.663514 310A 3.668227 311A 3.676108 312A 3.689372 313A 3.703590 314A 3.717804 315A 3.725678 316A 3.731470 317A 3.784016 318A 3.811581 319A 3.830690 320A 3.851155 321A 3.878410 322A 3.893672 323A 3.920606 324A 3.932211 325A 3.950651 326A 3.956949 327A 3.969631 328A 3.978909 329A 3.980640 330A 3.985118 331A 3.998571 332A 4.027685 333A 4.053576 334A 4.074257 335A 4.081073 336A 4.091769 337A 4.100886 338A 4.114391 339A 4.120159 340A 4.138064 341A 4.148876 342A 4.152165 343A 4.164706 344A 4.174161 345A 4.197087 346A 4.205986 347A 4.219725 348A 4.229121 349A 4.238128 350A 4.248407 351A 4.290530 352A 4.312560 353A 4.327254 354A 4.417847 355A 4.420882 356A 4.428494 357A 4.435847 358A 4.466718 359A 4.468461 360A 4.476195 361A 4.477389 362A 4.511012 363A 4.525728 364A 4.561482 365A 4.570923 366A 4.608221 367A 4.608444 368A 4.652019 369A 4.663881 370A 4.677499 371A 4.716396 372A 4.729114 373A 4.754604 374A 4.784973 375A 4.808154 376A 4.831513 377A 4.838232 378A 4.841116 379A 4.858494 380A 4.860649 381A 4.889024 382A 4.907563 383A 4.947213 384A 4.955498 385A 4.960863 386A 5.003428 387A 5.044505 388A 5.060050 389A 5.089376 390A 5.106441 391A 5.128713 392A 5.184892 393A 5.187081 394A 5.223582 395A 5.229190 396A 5.263291 397A 5.301322 398A 5.314215 399A 5.323124 400A 5.356024 401A 5.371990 402A 5.380750 403A 5.386511 404A 5.392208 405A 5.413417 406A 5.417870 407A 5.460896 408A 5.468008 409A 5.475681 410A 5.497282 411A 5.505882 412A 5.574967 413A 5.593132 414A 5.622641 415A 5.641223 416A 5.674801 417A 5.755429 418A 5.765643 419A 5.797170 420A 5.903542 421A 5.960948 422A 5.990725 423A 6.014977 424A 6.016225 425A 6.027707 426A 6.032285 427A 6.141222 428A 6.145562 429A 6.158030 430A 6.196081 431A 6.264477 432A 6.270473 433A 6.299373 434A 6.302142 435A 6.477252 436A 6.681167 437A 6.685235 438A 6.733037 439A 6.746716 440A 6.754652 441A 6.784065 442A 6.789266 443A 6.802223 444A 7.057362 445A 7.063587 446A 7.125808 447A 7.200076 448A 7.361380 449A 7.469533 450A 7.472201 451A 7.616862 452A 7.737013 453A 7.759198 454A 7.762766 455A 7.827319 456A 8.009110 457A 8.119351 458A 8.149860 459A 8.155697 460A 8.370528 461A 10.250128 462A 10.349157 463A 10.450466 464A 10.677600 465A 10.678026 466A 11.121853 467A 11.163534 468A 11.531406 469A 12.547185 470A 13.143126 471A 13.143837 472A 13.511184 473A 13.540546 474A 14.198678 475A 14.717172 476A 14.726176 477A 15.324446 478A 16.385008 479A 17.403819 480A 18.065156 481A 19.978084 482A 52.427733 483A 76.593676 Final Occupation by Irrep: A DOCC [ 16 ] Energy converged. @DF-RHF Final Energy: -192.03570372627536 => Energetics <= Nuclear Repulsion Energy = 119.5672194482954040 One-Electron Energy = -497.2862664299780135 Two-Electron Energy = 185.6833432554072374 DFT Exchange-Correlation Energy = 0.0000000000000000 Empirical Dispersion Energy = 0.0000000000000000 PCM Polarization Energy = 0.0000000000000000 EFP Energy = 0.0000000000000000 Total Energy = -192.0357037262753579 Properties will be evaluated at 0.000000, 0.000000, 0.000000 Bohr Properties computed using the SCF density matrix Nuclear Dipole Moment: (a.u.) X: 93.5962 Y: -1.0288 Z: -0.0002 Electronic Dipole Moment: (a.u.) X: -92.2317 Y: 0.9998 Z: 0.0002 Dipole Moment: (a.u.) X: 1.3645 Y: -0.0290 Z: 0.0000 Total: 1.3648 Dipole Moment: (Debye) X: 3.4682 Y: -0.0737 Z: 0.0001 Total: 3.4689 *** tstop() called on cclearzn.chm.colostate.edu at Tue Jun 19 02:17:02 2018 Module time: user time = 76.18 seconds = 1.27 minutes system time = 0.83 seconds = 0.01 minutes total time = 77 seconds = 1.28 minutes Total time: user time = 20947.40 seconds = 349.12 minutes system time = 186.44 seconds = 3.11 minutes total time = 21143 seconds = 352.38 minutes //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>// // Monomer B HF // //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< Loading Basis Set <= Name: AUG-CC-PVTZ Role: ORBITAL Keyword: BASIS atoms 1, 3-4, 11 entry C line 221 file /home2/shreyac/psi4conda/share/psi4/basis/aug-cc-pvtz.gbs atoms 2 entry O line 313 file /home2/shreyac/psi4conda/share/psi4/basis/aug-cc-pvtz.gbs atoms 5-10, 12-14 entry H line 34 file /home2/shreyac/psi4conda/share/psi4/basis/aug-cc-pvtz.gbs atoms 15 entry F line 359 file /home2/shreyac/psi4conda/share/psi4/basis/aug-cc-pvtz.gbs --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, and Andy Simmonett RHF Reference 1 Threads, 22888 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Angstrom), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- C(Gh) 1.365466411403 -0.030040334686 0.000112337776 12.000000000000 O(Gh) 0.146882791403 -0.011177644686 0.000072127776 15.994914619560 C(Gh) 2.183631871403 -1.297645124686 -0.000057112224 12.000000000000 C(Gh) 2.139893841403 1.264749105314 -0.000052122224 12.000000000000 H(Gh) 2.830620251403 -1.320915204686 0.877681867776 1.007825032070 H(Gh) 1.528885801403 -2.163636744686 -0.001075712224 1.007825032070 H(Gh) 2.831821051403 -1.319805654686 -0.876964132224 1.007825032070 H(Gh) 2.785711181403 1.310083755314 0.877685907776 1.007825032070 H(Gh) 2.786949891403 1.309021125314 -0.876960092224 1.007825032070 H(Gh) 1.455975011403 2.107890745314 -0.001068402224 1.007825032070 C -3.241151658597 0.041265515314 -0.000037692224 12.000000000000 H -3.575749658597 0.938557515314 -0.514863692224 1.007825032070 H -3.589607658597 0.046498515314 1.029858307776 1.007825032070 H -3.603358658597 -0.845080484686 -0.515142692224 1.007825032070 F -1.852877645169 0.019777031358 0.000006141031 18.998403224000 Running in c1 symmetry. Rotational constants: A = 0.27258 B = 0.04150 C = 0.03676 [cm^-1] Rotational constants: A = 8171.69178 B = 1244.11568 C = 1101.88921 [MHz] Nuclear repulsion = 37.307369615258040 Charge = 0 Multiplicity = 1 Electrons = 18 Nalpha = 9 Nbeta = 9 ==> 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 = 0.00e+00 ==> Primary Basis <== Basis Set: AUG-CC-PVTZ Blend: AUG-CC-PVTZ Number of shells: 165 Number of basis function: 483 Number of Cartesian functions: 555 Spherical Harmonics?: true Max angular momentum: 3 => Loading Basis Set <= Name: (AUG-CC-PVTZ AUX) Role: JKFIT Keyword: DF_BASIS_SCF atoms 1, 3-4, 11 entry C line 161 file /home2/shreyac/psi4conda/share/psi4/basis/aug-cc-pvtz-jkfit.gbs atoms 2 entry O line 285 file /home2/shreyac/psi4conda/share/psi4/basis/aug-cc-pvtz-jkfit.gbs atoms 5-10, 12-14 entry H line 69 file /home2/shreyac/psi4conda/share/psi4/basis/aug-cc-pvtz-jkfit.gbs atoms 15 entry F line 347 file /home2/shreyac/psi4conda/share/psi4/basis/aug-cc-pvtz-jkfit.gbs ==> Pre-Iterations <== ------------------------------------------------------- Irrep Nso Nmo Nalpha Nbeta Ndocc Nsocc ------------------------------------------------------- A 483 483 0 0 0 0 ------------------------------------------------------- Total 483 483 9 9 9 0 ------------------------------------------------------- ==> Integral Setup <== ==> DFJK: Density-Fitted J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: No OpenMP threads: 1 Integrals threads: 1 Memory (MB): 17166 Algorithm: Core Integral Cache: LOAD Schwarz Cutoff: 1E-12 Fitting Condition: 1E-12 => Auxiliary Basis Set <= Basis Set: (AUG-CC-PVTZ AUX) Blend: AUG-CC-PVTZ-JKFIT Number of shells: 306 Number of basis function: 1038 Number of Cartesian functions: 1281 Spherical Harmonics?: true Max angular momentum: 4 Minimum eigenvalue in the overlap matrix is 1.6585497479E-05. 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 0: -139.35284724260131 -1.39353e+02 4.62199e-03 @DF-RHF iter 1: -139.00737499467226 3.45472e-01 8.80386e-04 @DF-RHF iter 2: -139.07115952947635 -6.37845e-02 6.10417e-04 DIIS @DF-RHF iter 3: -139.09527150084645 -2.41120e-02 9.40366e-05 DIIS @DF-RHF iter 4: -139.09727792354639 -2.00642e-03 2.47722e-05 DIIS @DF-RHF iter 5: -139.09743669049737 -1.58767e-04 6.83068e-06 DIIS @DF-RHF iter 6: -139.09744760664651 -1.09161e-05 1.96244e-06 DIIS @DF-RHF iter 7: -139.09744835284945 -7.46203e-07 3.57603e-07 DIIS @DF-RHF iter 8: -139.09744838552959 -3.26801e-08 7.17858e-08 DIIS @DF-RHF iter 9: -139.09744838697151 -1.44192e-09 1.39582e-08 DIIS @DF-RHF iter 10: -139.09744838702863 -5.71276e-11 3.78699e-09 DIIS ==> Post-Iterations <== Orbital Energies (a.u.) ----------------------- Doubly Occupied: 1A -26.277566 2A -11.306102 3A -1.584538 4A -0.955852 5A -0.694351 6A -0.694346 7A -0.672292 8A -0.532247 9A -0.532244 Virtual: 10A 0.024591 11A 0.032071 12A 0.036168 13A 0.042425 14A 0.050867 15A 0.052470 16A 0.054921 17A 0.068287 18A 0.074265 19A 0.079129 20A 0.094915 21A 0.107609 22A 0.108516 23A 0.109103 24A 0.121647 25A 0.127360 26A 0.132105 27A 0.135029 28A 0.138245 29A 0.140586 30A 0.150632 31A 0.159307 32A 0.166069 33A 0.186088 34A 0.191822 35A 0.203720 36A 0.217097 37A 0.217567 38A 0.218875 39A 0.224322 40A 0.235991 41A 0.236369 42A 0.259475 43A 0.262432 44A 0.265060 45A 0.282746 46A 0.288731 47A 0.309990 48A 0.311097 49A 0.320928 50A 0.324626 51A 0.326168 52A 0.330527 53A 0.332299 54A 0.335755 55A 0.343024 56A 0.350021 57A 0.351895 58A 0.356653 59A 0.356922 60A 0.367622 61A 0.374462 62A 0.378940 63A 0.382707 64A 0.389071 65A 0.396335 66A 0.398739 67A 0.405298 68A 0.416572 69A 0.421276 70A 0.433845 71A 0.436377 72A 0.447685 73A 0.448736 74A 0.455167 75A 0.464009 76A 0.466897 77A 0.468082 78A 0.481315 79A 0.493592 80A 0.494617 81A 0.498254 82A 0.508098 83A 0.513217 84A 0.520237 85A 0.529701 86A 0.532321 87A 0.539185 88A 0.550026 89A 0.555812 90A 0.570605 91A 0.576180 92A 0.588819 93A 0.594721 94A 0.614018 95A 0.619986 96A 0.640334 97A 0.641547 98A 0.655356 99A 0.660715 100A 0.661088 101A 0.672311 102A 0.675713 103A 0.682149 104A 0.686275 105A 0.694490 106A 0.704211 107A 0.711651 108A 0.715418 109A 0.739204 110A 0.749508 111A 0.769225 112A 0.798271 113A 0.812297 114A 0.814485 115A 0.836015 116A 0.847218 117A 0.864369 118A 0.884176 119A 0.907510 120A 0.913900 121A 0.937600 122A 0.939861 123A 0.946646 124A 0.950512 125A 0.954656 126A 0.967505 127A 0.969685 128A 0.994904 129A 0.997493 130A 1.003603 131A 1.011416 132A 1.017445 133A 1.027151 134A 1.029570 135A 1.035652 136A 1.036427 137A 1.047906 138A 1.054716 139A 1.062116 140A 1.065028 141A 1.066025 142A 1.080401 143A 1.080840 144A 1.086599 145A 1.091505 146A 1.100792 147A 1.101782 148A 1.116495 149A 1.117194 150A 1.127480 151A 1.136892 152A 1.141806 153A 1.152574 154A 1.160609 155A 1.171336 156A 1.175788 157A 1.176759 158A 1.182283 159A 1.193520 160A 1.202709 161A 1.211122 162A 1.217256 163A 1.232881 164A 1.241829 165A 1.248797 166A 1.255147 167A 1.255682 168A 1.265346 169A 1.275013 170A 1.280550 171A 1.282765 172A 1.298483 173A 1.313235 174A 1.327470 175A 1.331714 176A 1.333480 177A 1.350653 178A 1.354109 179A 1.355867 180A 1.373066 181A 1.384801 182A 1.393455 183A 1.397069 184A 1.426406 185A 1.431580 186A 1.446645 187A 1.460921 188A 1.490135 189A 1.500847 190A 1.526440 191A 1.539922 192A 1.540448 193A 1.555511 194A 1.579171 195A 1.581949 196A 1.587335 197A 1.595839 198A 1.605912 199A 1.611017 200A 1.625312 201A 1.628482 202A 1.656365 203A 1.656935 204A 1.665220 205A 1.676884 206A 1.694235 207A 1.732853 208A 1.733960 209A 1.742603 210A 1.753853 211A 1.778054 212A 1.783938 213A 1.803058 214A 1.829849 215A 1.839547 216A 1.849638 217A 1.857192 218A 1.898608 219A 1.904351 220A 1.906400 221A 1.924564 222A 1.939494 223A 1.940799 224A 1.950464 225A 1.966264 226A 2.017759 227A 2.019954 228A 2.024018 229A 2.034657 230A 2.067065 231A 2.074395 232A 2.079218 233A 2.087256 234A 2.108320 235A 2.112811 236A 2.117875 237A 2.123868 238A 2.127122 239A 2.149759 240A 2.155901 241A 2.169561 242A 2.173619 243A 2.210500 244A 2.215946 245A 2.241662 246A 2.248410 247A 2.262988 248A 2.276232 249A 2.317053 250A 2.365551 251A 2.391874 252A 2.399382 253A 2.406846 254A 2.412092 255A 2.448057 256A 2.482499 257A 2.512666 258A 2.513951 259A 2.516824 260A 2.580137 261A 2.606537 262A 2.617808 263A 2.662676 264A 2.675945 265A 2.692448 266A 2.705433 267A 2.718108 268A 2.727107 269A 2.741555 270A 2.754374 271A 2.809807 272A 2.814424 273A 2.825283 274A 2.890558 275A 2.904828 276A 2.913169 277A 2.939692 278A 2.983377 279A 2.991516 280A 2.992205 281A 3.030059 282A 3.077543 283A 3.141121 284A 3.162427 285A 3.181209 286A 3.185944 287A 3.208650 288A 3.214389 289A 3.264213 290A 3.327173 291A 3.340190 292A 3.381811 293A 3.394941 294A 3.414426 295A 3.436019 296A 3.511208 297A 3.515864 298A 3.543207 299A 3.588537 300A 3.606019 301A 3.618740 302A 3.626864 303A 3.666560 304A 3.711932 305A 3.779239 306A 3.841861 307A 3.844268 308A 3.868214 309A 3.884408 310A 3.884914 311A 3.952728 312A 3.978628 313A 4.019833 314A 4.039552 315A 4.050219 316A 4.061364 317A 4.066512 318A 4.121872 319A 4.129009 320A 4.140976 321A 4.155988 322A 4.195622 323A 4.202627 324A 4.209275 325A 4.232646 326A 4.239225 327A 4.253637 328A 4.256854 329A 4.258114 330A 4.265471 331A 4.322975 332A 4.329757 333A 4.349383 334A 4.356325 335A 4.366714 336A 4.392853 337A 4.439864 338A 4.457108 339A 4.477631 340A 4.492239 341A 4.513948 342A 4.520117 343A 4.543758 344A 4.563110 345A 4.575260 346A 4.604856 347A 4.612550 348A 4.613827 349A 4.624321 350A 4.691433 351A 4.708561 352A 4.718960 353A 4.752507 354A 4.766770 355A 4.775751 356A 4.780147 357A 4.784859 358A 4.792280 359A 4.820998 360A 4.823140 361A 4.862657 362A 4.880781 363A 4.898274 364A 4.909278 365A 4.927894 366A 4.931186 367A 4.934600 368A 4.949562 369A 5.006683 370A 5.014814 371A 5.031251 372A 5.058202 373A 5.090089 374A 5.128631 375A 5.140971 376A 5.149489 377A 5.156801 378A 5.182975 379A 5.205785 380A 5.210005 381A 5.273554 382A 5.307274 383A 5.308345 384A 5.369605 385A 5.392184 386A 5.406314 387A 5.430465 388A 5.464551 389A 5.492177 390A 5.534521 391A 5.540712 392A 5.542558 393A 5.554323 394A 5.582368 395A 5.646315 396A 5.646502 397A 5.655977 398A 5.656568 399A 5.661630 400A 5.706265 401A 5.735354 402A 5.751384 403A 5.752511 404A 5.766368 405A 5.779060 406A 5.786553 407A 5.793264 408A 5.937854 409A 5.967243 410A 5.990579 411A 6.006190 412A 6.042922 413A 6.144185 414A 6.145303 415A 6.227056 416A 6.231900 417A 6.239884 418A 6.269922 419A 6.321470 420A 6.336621 421A 6.449284 422A 6.476537 423A 6.566057 424A 6.568631 425A 6.603740 426A 6.711587 427A 6.807344 428A 6.859294 429A 6.992329 430A 7.032916 431A 7.203965 432A 7.229746 433A 7.264473 434A 7.383390 435A 7.609341 436A 7.652212 437A 7.807544 438A 7.826517 439A 7.856788 440A 7.863166 441A 7.869923 442A 7.882365 443A 8.041128 444A 8.046683 445A 8.209803 446A 8.218979 447A 8.278626 448A 8.388125 449A 8.388704 450A 8.494510 451A 8.567435 452A 8.977366 453A 8.991915 454A 9.000773 455A 9.260488 456A 9.277406 457A 9.293960 458A 9.487427 459A 9.490132 460A 9.661375 461A 9.718524 462A 9.880753 463A 9.925036 464A 9.954133 465A 10.052114 466A 10.060789 467A 10.137717 468A 10.260007 469A 10.378013 470A 10.393127 471A 10.505575 472A 10.622760 473A 10.999417 474A 12.109079 475A 12.734863 476A 12.909476 477A 14.287807 478A 15.976001 479A 17.585358 480A 50.872862 481A 52.251276 482A 55.729528 483A 68.225282 Final Occupation by Irrep: A DOCC [ 9 ] Energy converged. @DF-RHF Final Energy: -139.09744838702863 => Energetics <= Nuclear Repulsion Energy = 37.3073696152580396 One-Electron Energy = -266.3105607965959507 Two-Electron Energy = 89.9057427943092762 DFT Exchange-Correlation Energy = 0.0000000000000000 Empirical Dispersion Energy = 0.0000000000000000 PCM Polarization Energy = 0.0000000000000000 EFP Energy = 0.0000000000000000 Total Energy = -139.0974483870286349 Properties will be evaluated at 0.000000, 0.000000, 0.000000 Bohr Properties computed using the SCF density matrix Nuclear Dipole Moment: (a.u.) X: -88.6121 Y: 1.0688 Z: -0.0006 Electronic Dipole Moment: (a.u.) X: 87.7968 Y: -1.0561 Z: 0.0006 Dipole Moment: (a.u.) X: -0.8154 Y: 0.0126 Z: -0.0000 Total: 0.8155 Dipole Moment: (Debye) X: -2.0724 Y: 0.0321 Z: -0.0001 Total: 2.0727 *** tstop() called on cclearzn.chm.colostate.edu at Tue Jun 19 02:18:05 2018 Module time: user time = 62.22 seconds = 1.04 minutes system time = 0.71 seconds = 0.01 minutes total time = 63 seconds = 1.05 minutes Total time: user time = 21009.62 seconds = 350.16 minutes system time = 187.20 seconds = 3.12 minutes total time = 21206 seconds = 353.43 minutes => Loading Basis Set <= Name: (AUG-CC-PVTZ AUX) Role: RIFIT Keyword: DF_BASIS_SAPT atoms 1, 3-4, 11 entry C line 147 file /home2/shreyac/psi4conda/share/psi4/basis/aug-cc-pvtz-ri.gbs atoms 2 entry O line 263 file /home2/shreyac/psi4conda/share/psi4/basis/aug-cc-pvtz-ri.gbs atoms 5-10, 12-14 entry H line 29 file /home2/shreyac/psi4conda/share/psi4/basis/aug-cc-pvtz-ri.gbs atoms 15 entry F line 321 file /home2/shreyac/psi4conda/share/psi4/basis/aug-cc-pvtz-ri.gbs //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>// // SAPT2+3 // //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>// // Dimer HF // //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< Loading Basis Set <= Name: AUG-CC-PVTZ Role: ORBITAL Keyword: BASIS atoms 1, 3-4, 11 entry C line 221 file /home2/shreyac/psi4conda/share/psi4/basis/aug-cc-pvtz.gbs atoms 2 entry O line 313 file /home2/shreyac/psi4conda/share/psi4/basis/aug-cc-pvtz.gbs atoms 5-10, 12-14 entry H line 34 file /home2/shreyac/psi4conda/share/psi4/basis/aug-cc-pvtz.gbs atoms 15 entry F line 359 file /home2/shreyac/psi4conda/share/psi4/basis/aug-cc-pvtz.gbs --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, and Andy Simmonett RHF Reference 1 Threads, 22888 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Angstrom), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- C 1.365466411403 -0.030040334686 0.000112337776 12.000000000000 O 0.146882791403 -0.011177644686 0.000072127776 15.994914619560 C 2.183631871403 -1.297645124686 -0.000057112224 12.000000000000 C 2.139893841403 1.264749105314 -0.000052122224 12.000000000000 H 2.830620251403 -1.320915204686 0.877681867776 1.007825032070 H 1.528885801403 -2.163636744686 -0.001075712224 1.007825032070 H 2.831821051403 -1.319805654686 -0.876964132224 1.007825032070 H 2.785711181403 1.310083755314 0.877685907776 1.007825032070 H 2.786949891403 1.309021125314 -0.876960092224 1.007825032070 H 1.455975011403 2.107890745314 -0.001068402224 1.007825032070 C -3.241151658597 0.041265515314 -0.000037692224 12.000000000000 H -3.575749658597 0.938557515314 -0.514863692224 1.007825032070 H -3.589607658597 0.046498515314 1.029858307776 1.007825032070 H -3.603358658597 -0.845080484686 -0.515142692224 1.007825032070 F -1.852877645169 0.019777031358 0.000006141031 18.998403224000 Running in c1 symmetry. Rotational constants: A = 0.27258 B = 0.04150 C = 0.03676 [cm^-1] Rotational constants: A = 8171.69178 B = 1244.11568 C = 1101.88921 [MHz] Nuclear repulsion = 236.250112684936255 Charge = 0 Multiplicity = 1 Electrons = 50 Nalpha = 25 Nbeta = 25 ==> 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 = 0.00e+00 ==> Primary Basis <== Basis Set: AUG-CC-PVTZ Blend: AUG-CC-PVTZ Number of shells: 165 Number of basis function: 483 Number of Cartesian functions: 555 Spherical Harmonics?: true Max angular momentum: 3 => Loading Basis Set <= Name: (AUG-CC-PVTZ AUX) Role: JKFIT Keyword: DF_BASIS_SCF atoms 1, 3-4, 11 entry C line 161 file /home2/shreyac/psi4conda/share/psi4/basis/aug-cc-pvtz-jkfit.gbs atoms 2 entry O line 285 file /home2/shreyac/psi4conda/share/psi4/basis/aug-cc-pvtz-jkfit.gbs atoms 5-10, 12-14 entry H line 69 file /home2/shreyac/psi4conda/share/psi4/basis/aug-cc-pvtz-jkfit.gbs atoms 15 entry F line 347 file /home2/shreyac/psi4conda/share/psi4/basis/aug-cc-pvtz-jkfit.gbs ==> Pre-Iterations <== ------------------------------------------------------- Irrep Nso Nmo Nalpha Nbeta Ndocc Nsocc ------------------------------------------------------- A 483 483 0 0 0 0 ------------------------------------------------------- Total 483 483 25 25 25 0 ------------------------------------------------------- ==> Integral Setup <== ==> DFJK: Density-Fitted J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: No OpenMP threads: 1 Integrals threads: 1 Memory (MB): 17166 Algorithm: Core Integral Cache: SAVE Schwarz Cutoff: 1E-12 Fitting Condition: 1E-12 => Auxiliary Basis Set <= Basis Set: (AUG-CC-PVTZ AUX) Blend: AUG-CC-PVTZ-JKFIT Number of shells: 306 Number of basis function: 1038 Number of Cartesian functions: 1281 Spherical Harmonics?: true Max angular momentum: 4 Minimum eigenvalue in the overlap matrix is 1.6585497479E-05. 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 0: -333.20644094482236 -3.33206e+02 9.26211e-03 @DF-RHF iter 1: -330.86046886528004 2.34597e+00 1.26860e-03 @DF-RHF iter 2: -331.01159776555062 -1.51129e-01 9.68682e-04 DIIS @DF-RHF iter 3: -331.08567349363511 -7.40757e-02 1.83729e-04 DIIS @DF-RHF iter 4: -331.09463674832875 -8.96325e-03 8.73955e-05 DIIS @DF-RHF iter 5: -331.09646120146192 -1.82445e-03 3.48425e-05 DIIS @DF-RHF iter 6: -331.09688151044509 -4.20309e-04 1.47498e-05 DIIS @DF-RHF iter 7: -331.09693291515475 -5.14047e-05 4.45335e-06 DIIS @DF-RHF iter 8: -331.09693856003025 -5.64488e-06 1.10967e-06 DIIS @DF-RHF iter 9: -331.09693889630995 -3.36280e-07 2.96101e-07 DIIS @DF-RHF iter 10: -331.09693893012400 -3.38140e-08 1.26217e-07 DIIS @DF-RHF iter 11: -331.09693893827688 -8.15288e-09 6.33537e-08 DIIS @DF-RHF iter 12: -331.09693894119084 -2.91396e-09 2.73198e-08 DIIS @DF-RHF iter 13: -331.09693894181868 -6.27836e-10 7.84817e-09 DIIS ==> Post-Iterations <== Orbital Energies (a.u.) ----------------------- Doubly Occupied: 1A -26.238127 2A -20.521014 3A -11.313452 4A -11.278816 5A -11.226568 6A -11.222460 7A -1.552061 8A -1.363291 9A -1.034055 10A -0.958211 11A -0.932508 12A -0.739578 13A -0.664550 14A -0.663766 15A -0.663729 16A -0.629764 17A -0.613568 18A -0.593713 19A -0.551472 20A -0.532419 21A -0.527977 22A -0.506230 23A -0.504495 24A -0.465744 25A -0.396817 Virtual: 26A 0.028883 27A 0.037220 28A 0.038308 29A 0.042127 30A 0.054144 31A 0.055299 32A 0.057075 33A 0.064249 34A 0.074475 35A 0.082966 36A 0.107364 37A 0.115782 38A 0.124054 39A 0.127555 40A 0.128492 41A 0.134105 42A 0.137359 43A 0.139047 44A 0.142873 45A 0.143801 46A 0.154315 47A 0.164275 48A 0.167958 49A 0.171813 50A 0.183619 51A 0.200145 52A 0.205343 53A 0.225358 54A 0.229917 55A 0.230988 56A 0.237908 57A 0.252380 58A 0.254296 59A 0.265877 60A 0.286059 61A 0.286936 62A 0.299387 63A 0.304338 64A 0.309533 65A 0.314976 66A 0.328337 67A 0.340213 68A 0.341119 69A 0.347447 70A 0.351191 71A 0.352825 72A 0.355553 73A 0.359409 74A 0.361099 75A 0.363848 76A 0.364542 77A 0.368970 78A 0.369794 79A 0.375652 80A 0.383977 81A 0.398398 82A 0.404090 83A 0.405370 84A 0.410559 85A 0.427142 86A 0.428512 87A 0.432205 88A 0.434801 89A 0.437973 90A 0.448820 91A 0.450439 92A 0.458249 93A 0.473217 94A 0.473787 95A 0.483520 96A 0.485330 97A 0.486551 98A 0.492247 99A 0.497298 100A 0.501450 101A 0.510142 102A 0.534743 103A 0.537034 104A 0.547830 105A 0.553790 106A 0.555284 107A 0.566925 108A 0.576298 109A 0.577827 110A 0.604944 111A 0.606056 112A 0.611485 113A 0.626925 114A 0.634583 115A 0.640417 116A 0.659301 117A 0.665379 118A 0.667826 119A 0.695402 120A 0.702215 121A 0.721980 122A 0.747418 123A 0.773388 124A 0.775470 125A 0.783447 126A 0.785195 127A 0.801347 128A 0.806195 129A 0.827880 130A 0.834059 131A 0.835098 132A 0.843826 133A 0.845547 134A 0.853575 135A 0.860022 136A 0.860602 137A 0.872476 138A 0.887047 139A 0.901535 140A 0.904542 141A 0.907710 142A 0.914395 143A 0.921386 144A 0.938667 145A 0.940209 146A 0.942813 147A 0.952362 148A 0.963289 149A 0.965922 150A 0.968141 151A 0.969358 152A 0.981453 153A 0.989766 154A 1.001685 155A 1.010311 156A 1.021065 157A 1.037496 158A 1.040330 159A 1.049862 160A 1.054037 161A 1.066097 162A 1.068737 163A 1.074694 164A 1.080183 165A 1.083911 166A 1.086509 167A 1.096447 168A 1.109293 169A 1.115182 170A 1.119941 171A 1.130521 172A 1.133601 173A 1.140860 174A 1.146010 175A 1.155545 176A 1.173940 177A 1.191315 178A 1.195017 179A 1.195344 180A 1.212681 181A 1.213050 182A 1.215518 183A 1.221514 184A 1.233186 185A 1.245251 186A 1.247399 187A 1.259212 188A 1.267173 189A 1.277408 190A 1.280618 191A 1.284018 192A 1.291501 193A 1.312764 194A 1.346963 195A 1.350965 196A 1.367230 197A 1.380429 198A 1.402202 199A 1.416347 200A 1.429226 201A 1.445837 202A 1.463942 203A 1.482280 204A 1.491544 205A 1.501811 206A 1.530237 207A 1.537977 208A 1.541260 209A 1.554184 210A 1.564138 211A 1.575047 212A 1.587593 213A 1.600560 214A 1.608443 215A 1.614647 216A 1.616544 217A 1.639880 218A 1.651929 219A 1.660725 220A 1.670895 221A 1.674329 222A 1.676543 223A 1.681961 224A 1.693257 225A 1.697239 226A 1.700542 227A 1.716003 228A 1.728069 229A 1.734745 230A 1.742610 231A 1.764276 232A 1.781067 233A 1.804198 234A 1.815019 235A 1.817891 236A 1.824351 237A 1.839966 238A 1.842641 239A 1.852061 240A 1.878086 241A 1.880226 242A 1.886230 243A 1.907951 244A 1.916318 245A 1.927392 246A 1.936113 247A 1.942156 248A 1.964669 249A 1.981572 250A 1.997490 251A 2.024416 252A 2.026300 253A 2.053897 254A 2.065591 255A 2.082511 256A 2.100953 257A 2.119471 258A 2.139373 259A 2.158404 260A 2.176931 261A 2.191605 262A 2.206929 263A 2.209078 264A 2.218235 265A 2.221291 266A 2.241994 267A 2.261912 268A 2.266788 269A 2.275810 270A 2.300084 271A 2.330211 272A 2.373075 273A 2.392716 274A 2.427362 275A 2.436964 276A 2.492626 277A 2.513926 278A 2.531106 279A 2.590322 280A 2.638224 281A 2.671945 282A 2.700847 283A 2.709431 284A 2.745622 285A 2.757610 286A 2.812290 287A 2.852033 288A 2.971267 289A 2.982088 290A 2.992880 291A 3.006140 292A 3.014828 293A 3.032030 294A 3.037005 295A 3.158657 296A 3.161995 297A 3.169912 298A 3.186324 299A 3.204747 300A 3.208809 301A 3.236120 302A 3.238874 303A 3.239975 304A 3.332084 305A 3.349680 306A 3.395837 307A 3.402867 308A 3.408140 309A 3.414081 310A 3.427710 311A 3.453161 312A 3.467590 313A 3.493286 314A 3.498403 315A 3.511018 316A 3.540950 317A 3.565159 318A 3.566031 319A 3.570607 320A 3.599384 321A 3.611901 322A 3.623009 323A 3.627716 324A 3.659757 325A 3.670251 326A 3.671383 327A 3.679940 328A 3.683785 329A 3.708984 330A 3.720141 331A 3.732117 332A 3.744006 333A 3.764076 334A 3.796376 335A 3.826677 336A 3.839164 337A 3.846994 338A 3.886183 339A 3.897245 340A 3.902972 341A 3.917408 342A 3.940415 343A 3.950444 344A 3.965563 345A 3.978992 346A 3.993855 347A 4.001793 348A 4.006055 349A 4.041917 350A 4.047035 351A 4.052448 352A 4.061393 353A 4.085755 354A 4.120207 355A 4.129134 356A 4.138006 357A 4.147637 358A 4.160214 359A 4.175269 360A 4.212165 361A 4.228153 362A 4.235671 363A 4.239149 364A 4.242425 365A 4.258505 366A 4.306835 367A 4.307035 368A 4.401507 369A 4.412431 370A 4.420793 371A 4.440079 372A 4.471894 373A 4.479989 374A 4.485247 375A 4.490625 376A 4.514924 377A 4.538697 378A 4.591010 379A 4.593090 380A 4.661290 381A 4.677098 382A 4.700144 383A 4.738618 384A 4.759492 385A 4.766916 386A 4.773921 387A 4.791596 388A 4.804252 389A 4.822328 390A 4.826003 391A 4.852490 392A 4.864045 393A 4.888174 394A 4.900763 395A 4.920665 396A 4.949747 397A 4.953918 398A 4.966238 399A 4.977802 400A 5.011036 401A 5.045804 402A 5.063892 403A 5.074364 404A 5.110860 405A 5.152880 406A 5.196010 407A 5.200441 408A 5.214348 409A 5.224804 410A 5.239223 411A 5.261578 412A 5.328076 413A 5.331688 414A 5.343032 415A 5.384814 416A 5.398615 417A 5.407352 418A 5.424336 419A 5.470311 420A 5.480405 421A 5.597802 422A 5.632663 423A 5.650006 424A 5.670679 425A 5.676686 426A 5.682598 427A 5.691515 428A 5.760627 429A 5.763024 430A 5.789320 431A 5.812944 432A 5.828745 433A 5.836064 434A 5.932649 435A 5.980479 436A 6.028376 437A 6.045216 438A 6.074050 439A 6.149084 440A 6.151649 441A 6.165191 442A 6.173773 443A 6.177331 444A 6.201622 445A 6.281418 446A 6.492869 447A 6.588826 448A 6.590904 449A 6.695237 450A 6.699899 451A 6.744287 452A 6.759614 453A 6.769303 454A 6.807702 455A 7.078736 456A 7.129452 457A 7.284428 458A 7.368055 459A 7.488949 460A 7.493856 461A 7.623653 462A 7.764499 463A 8.014290 464A 8.030127 465A 8.168418 466A 9.013367 467A 9.027633 468A 9.305720 469A 9.305919 470A 9.525954 471A 9.526965 472A 9.680751 473A 9.734263 474A 9.956897 475A 9.976271 476A 10.164142 477A 10.430763 478A 15.309349 479A 15.966110 480A 17.413404 481A 17.593225 482A 18.095420 483A 19.987360 Final Occupation by Irrep: A DOCC [ 25 ] Energy converged. @DF-RHF Final Energy: -331.09693894181868 => Energetics <= Nuclear Repulsion Energy = 236.2501126849362549 One-Electron Energy = -923.3053301068055134 Two-Electron Energy = 355.9582784800505237 DFT Exchange-Correlation Energy = 0.0000000000000000 Empirical Dispersion Energy = 0.0000000000000000 PCM Polarization Energy = 0.0000000000000000 EFP Energy = 0.0000000000000000 Total Energy = -331.0969389418186779 Properties will be evaluated at 0.000000, 0.000000, 0.000000 Bohr Properties computed using the SCF density matrix Nuclear Dipole Moment: (a.u.) X: 4.9841 Y: 0.0400 Z: -0.0008 Electronic Dipole Moment: (a.u.) X: -4.4466 Y: -0.0583 Z: 0.0011 Dipole Moment: (a.u.) X: 0.5375 Y: -0.0183 Z: 0.0003 Total: 0.5378 Dipole Moment: (Debye) X: 1.3661 Y: -0.0466 Z: 0.0006 Total: 1.3669 *** tstop() called on cclearzn.chm.colostate.edu at Tue Jun 19 05:10:23 2018 Module time: user time = 108.83 seconds = 1.81 minutes system time = 1.40 seconds = 0.02 minutes total time = 110 seconds = 1.83 minutes Total time: user time = 31252.79 seconds = 520.88 minutes system time = 277.91 seconds = 4.63 minutes total time = 31544 seconds = 525.73 minutes //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>// // Monomer A HF // //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< Loading Basis Set <= Name: AUG-CC-PVTZ Role: ORBITAL Keyword: BASIS atoms 1, 3-4, 11 entry C line 221 file /home2/shreyac/psi4conda/share/psi4/basis/aug-cc-pvtz.gbs atoms 2 entry O line 313 file /home2/shreyac/psi4conda/share/psi4/basis/aug-cc-pvtz.gbs atoms 5-10, 12-14 entry H line 34 file /home2/shreyac/psi4conda/share/psi4/basis/aug-cc-pvtz.gbs atoms 15 entry F line 359 file /home2/shreyac/psi4conda/share/psi4/basis/aug-cc-pvtz.gbs --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, and Andy Simmonett RHF Reference 1 Threads, 22888 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Angstrom), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- C 1.365466411403 -0.030040334686 0.000112337776 12.000000000000 O 0.146882791403 -0.011177644686 0.000072127776 15.994914619560 C 2.183631871403 -1.297645124686 -0.000057112224 12.000000000000 C 2.139893841403 1.264749105314 -0.000052122224 12.000000000000 H 2.830620251403 -1.320915204686 0.877681867776 1.007825032070 H 1.528885801403 -2.163636744686 -0.001075712224 1.007825032070 H 2.831821051403 -1.319805654686 -0.876964132224 1.007825032070 H 2.785711181403 1.310083755314 0.877685907776 1.007825032070 H 2.786949891403 1.309021125314 -0.876960092224 1.007825032070 H 1.455975011403 2.107890745314 -0.001068402224 1.007825032070 C(Gh) -3.241151658597 0.041265515314 -0.000037692224 12.000000000000 H(Gh) -3.575749658597 0.938557515314 -0.514863692224 1.007825032070 H(Gh) -3.589607658597 0.046498515314 1.029858307776 1.007825032070 H(Gh) -3.603358658597 -0.845080484686 -0.515142692224 1.007825032070 F(Gh) -1.852877645169 0.019777031358 0.000006141031 18.998403224000 Running in c1 symmetry. Rotational constants: A = 0.27258 B = 0.04150 C = 0.03676 [cm^-1] Rotational constants: A = 8171.69178 B = 1244.11568 C = 1101.88921 [MHz] Nuclear repulsion = 119.567219448295404 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-08 Density threshold = 1.00e-08 Integral threshold = 0.00e+00 ==> Primary Basis <== Basis Set: AUG-CC-PVTZ Blend: AUG-CC-PVTZ Number of shells: 165 Number of basis function: 483 Number of Cartesian functions: 555 Spherical Harmonics?: true Max angular momentum: 3 => Loading Basis Set <= Name: (AUG-CC-PVTZ AUX) Role: JKFIT Keyword: DF_BASIS_SCF atoms 1, 3-4, 11 entry C line 161 file /home2/shreyac/psi4conda/share/psi4/basis/aug-cc-pvtz-jkfit.gbs atoms 2 entry O line 285 file /home2/shreyac/psi4conda/share/psi4/basis/aug-cc-pvtz-jkfit.gbs atoms 5-10, 12-14 entry H line 69 file /home2/shreyac/psi4conda/share/psi4/basis/aug-cc-pvtz-jkfit.gbs atoms 15 entry F line 347 file /home2/shreyac/psi4conda/share/psi4/basis/aug-cc-pvtz-jkfit.gbs ==> Pre-Iterations <== ------------------------------------------------------- Irrep Nso Nmo Nalpha Nbeta Ndocc Nsocc ------------------------------------------------------- A 483 483 0 0 0 0 ------------------------------------------------------- Total 483 483 16 16 16 0 ------------------------------------------------------- ==> Integral Setup <== ==> DFJK: Density-Fitted J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: No OpenMP threads: 1 Integrals threads: 1 Memory (MB): 17166 Algorithm: Core Integral Cache: LOAD Schwarz Cutoff: 1E-12 Fitting Condition: 1E-12 => Auxiliary Basis Set <= Basis Set: (AUG-CC-PVTZ AUX) Blend: AUG-CC-PVTZ-JKFIT Number of shells: 306 Number of basis function: 1038 Number of Cartesian functions: 1281 Spherical Harmonics?: true Max angular momentum: 4 Minimum eigenvalue in the overlap matrix is 1.6585497479E-05. 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 0: -193.64931509655148 -1.93649e+02 7.85270e-03 @DF-RHF iter 1: -191.86632640147906 1.78299e+00 1.03271e-03 @DF-RHF iter 2: -191.97261467321323 -1.06288e-01 8.23026e-04 DIIS @DF-RHF iter 3: -192.02681044581132 -5.41958e-02 1.47207e-04 DIIS @DF-RHF iter 4: -192.03393646160828 -7.12602e-03 7.31962e-05 DIIS @DF-RHF iter 5: -192.03537334161524 -1.43688e-03 2.98630e-05 DIIS @DF-RHF iter 6: -192.03568160713655 -3.08266e-04 8.13448e-06 DIIS @DF-RHF iter 7: -192.03570269605328 -2.10889e-05 1.72216e-06 DIIS @DF-RHF iter 8: -192.03570366123694 -9.65184e-07 3.53476e-07 DIIS @DF-RHF iter 9: -192.03570371002621 -4.87893e-08 1.37796e-07 DIIS @DF-RHF iter 10: -192.03570372104068 -1.10145e-08 7.42800e-08 DIIS @DF-RHF iter 11: -192.03570372577815 -4.73747e-09 2.49154e-08 DIIS @DF-RHF iter 12: -192.03570372627536 -4.97209e-10 3.88271e-09 DIIS ==> Post-Iterations <== Orbital Energies (a.u.) ----------------------- Doubly Occupied: 1A -20.545156 2A -11.333077 3A -11.237320 4A -11.233233 5A -1.381561 6A -1.045682 7A -0.969399 8A -0.742305 9A -0.644705 10A -0.637426 11A -0.625445 12A -0.562581 13A -0.561573 14A -0.538824 15A -0.486715 16A -0.414788 Virtual: 17A 0.024904 18A 0.035635 19A 0.036320 20A 0.038831 21A 0.054076 22A 0.055542 23A 0.056705 24A 0.061259 25A 0.074299 26A 0.080464 27A 0.106198 28A 0.111014 29A 0.116910 30A 0.120371 31A 0.122805 32A 0.124219 33A 0.127735 34A 0.133871 35A 0.136935 36A 0.140219 37A 0.149377 38A 0.159481 39A 0.161080 40A 0.162373 41A 0.177858 42A 0.193011 43A 0.201659 44A 0.223754 45A 0.231095 46A 0.238024 47A 0.242825 48A 0.244425 49A 0.254468 50A 0.260489 51A 0.278364 52A 0.284033 53A 0.293340 54A 0.300647 55A 0.307006 56A 0.307847 57A 0.321476 58A 0.323145 59A 0.328568 60A 0.336400 61A 0.337666 62A 0.343326 63A 0.351920 64A 0.353551 65A 0.355571 66A 0.358092 67A 0.362924 68A 0.363003 69A 0.370364 70A 0.371948 71A 0.379251 72A 0.382176 73A 0.396210 74A 0.405553 75A 0.410626 76A 0.419366 77A 0.423249 78A 0.431495 79A 0.437490 80A 0.443117 81A 0.444158 82A 0.454652 83A 0.459120 84A 0.466773 85A 0.470236 86A 0.477776 87A 0.478203 88A 0.487128 89A 0.487473 90A 0.491034 91A 0.496356 92A 0.503502 93A 0.520716 94A 0.526555 95A 0.543266 96A 0.556494 97A 0.568103 98A 0.569350 99A 0.587045 100A 0.593195 101A 0.602398 102A 0.603520 103A 0.610023 104A 0.625708 105A 0.629109 106A 0.634792 107A 0.655103 108A 0.659650 109A 0.666474 110A 0.689744 111A 0.695109 112A 0.697561 113A 0.711792 114A 0.741637 115A 0.765568 116A 0.765636 117A 0.776342 118A 0.779697 119A 0.794462 120A 0.824043 121A 0.835537 122A 0.836099 123A 0.843724 124A 0.851958 125A 0.857435 126A 0.876450 127A 0.883290 128A 0.894775 129A 0.899968 130A 0.902295 131A 0.911848 132A 0.927070 133A 0.929674 134A 0.934477 135A 0.940784 136A 0.945862 137A 0.955582 138A 0.957558 139A 0.960141 140A 0.971372 141A 0.987961 142A 0.991887 143A 1.008260 144A 1.013688 145A 1.029066 146A 1.032917 147A 1.036448 148A 1.045342 149A 1.060926 150A 1.064642 151A 1.071325 152A 1.082110 153A 1.084646 154A 1.090213 155A 1.096084 156A 1.101299 157A 1.108221 158A 1.110429 159A 1.121197 160A 1.128122 161A 1.128532 162A 1.135939 163A 1.148507 164A 1.155561 165A 1.156150 166A 1.162198 167A 1.165596 168A 1.175480 169A 1.187727 170A 1.196193 171A 1.206382 172A 1.214527 173A 1.221734 174A 1.233235 175A 1.239877 176A 1.245402 177A 1.253066 178A 1.267914 179A 1.272733 180A 1.282171 181A 1.301908 182A 1.305966 183A 1.314992 184A 1.327025 185A 1.345244 186A 1.366599 187A 1.375699 188A 1.379414 189A 1.389932 190A 1.412649 191A 1.423093 192A 1.425948 193A 1.430564 194A 1.433913 195A 1.454117 196A 1.469627 197A 1.475449 198A 1.477504 199A 1.507649 200A 1.515883 201A 1.527484 202A 1.535471 203A 1.550372 204A 1.558392 205A 1.570002 206A 1.580061 207A 1.592019 208A 1.607843 209A 1.649766 210A 1.655648 211A 1.656415 212A 1.673313 213A 1.681238 214A 1.698439 215A 1.704145 216A 1.722731 217A 1.733502 218A 1.740198 219A 1.761986 220A 1.781215 221A 1.791024 222A 1.800998 223A 1.805174 224A 1.806459 225A 1.831434 226A 1.834815 227A 1.841738 228A 1.874696 229A 1.881230 230A 1.883639 231A 1.899830 232A 1.904679 233A 1.908338 234A 1.914373 235A 1.952329 236A 1.974760 237A 1.976855 238A 1.986307 239A 2.023804 240A 2.028760 241A 2.033015 242A 2.067540 243A 2.070655 244A 2.082773 245A 2.090020 246A 2.095628 247A 2.114899 248A 2.128249 249A 2.145773 250A 2.174916 251A 2.188359 252A 2.200324 253A 2.207303 254A 2.221012 255A 2.228582 256A 2.244667 257A 2.252813 258A 2.262218 259A 2.285419 260A 2.310747 261A 2.318756 262A 2.363330 263A 2.378344 264A 2.386533 265A 2.419601 266A 2.470016 267A 2.476762 268A 2.487421 269A 2.507701 270A 2.521421 271A 2.533345 272A 2.635300 273A 2.659963 274A 2.695150 275A 2.699708 276A 2.723779 277A 2.731890 278A 2.750917 279A 2.773695 280A 2.815543 281A 2.850279 282A 2.965027 283A 2.998882 284A 3.004087 285A 3.021054 286A 3.041156 287A 3.156462 288A 3.161027 289A 3.196603 290A 3.207298 291A 3.319842 292A 3.338444 293A 3.353092 294A 3.375271 295A 3.387791 296A 3.395925 297A 3.409053 298A 3.429686 299A 3.438977 300A 3.458227 301A 3.487430 302A 3.538066 303A 3.550672 304A 3.558083 305A 3.595583 306A 3.611122 307A 3.641041 308A 3.656571 309A 3.663514 310A 3.668227 311A 3.676108 312A 3.689372 313A 3.703590 314A 3.717804 315A 3.725678 316A 3.731470 317A 3.784016 318A 3.811581 319A 3.830690 320A 3.851155 321A 3.878410 322A 3.893672 323A 3.920606 324A 3.932211 325A 3.950651 326A 3.956949 327A 3.969631 328A 3.978909 329A 3.980640 330A 3.985118 331A 3.998571 332A 4.027685 333A 4.053576 334A 4.074257 335A 4.081073 336A 4.091769 337A 4.100886 338A 4.114391 339A 4.120159 340A 4.138064 341A 4.148876 342A 4.152165 343A 4.164706 344A 4.174161 345A 4.197087 346A 4.205986 347A 4.219725 348A 4.229121 349A 4.238128 350A 4.248407 351A 4.290530 352A 4.312560 353A 4.327254 354A 4.417847 355A 4.420882 356A 4.428494 357A 4.435847 358A 4.466718 359A 4.468461 360A 4.476195 361A 4.477389 362A 4.511012 363A 4.525728 364A 4.561482 365A 4.570923 366A 4.608221 367A 4.608444 368A 4.652019 369A 4.663881 370A 4.677499 371A 4.716396 372A 4.729114 373A 4.754604 374A 4.784973 375A 4.808154 376A 4.831513 377A 4.838232 378A 4.841116 379A 4.858494 380A 4.860649 381A 4.889024 382A 4.907563 383A 4.947213 384A 4.955498 385A 4.960863 386A 5.003428 387A 5.044505 388A 5.060050 389A 5.089376 390A 5.106441 391A 5.128713 392A 5.184892 393A 5.187081 394A 5.223582 395A 5.229190 396A 5.263291 397A 5.301322 398A 5.314215 399A 5.323124 400A 5.356024 401A 5.371990 402A 5.380750 403A 5.386511 404A 5.392208 405A 5.413417 406A 5.417870 407A 5.460896 408A 5.468008 409A 5.475681 410A 5.497282 411A 5.505882 412A 5.574967 413A 5.593132 414A 5.622641 415A 5.641223 416A 5.674801 417A 5.755429 418A 5.765643 419A 5.797170 420A 5.903542 421A 5.960948 422A 5.990725 423A 6.014977 424A 6.016225 425A 6.027707 426A 6.032285 427A 6.141222 428A 6.145562 429A 6.158030 430A 6.196081 431A 6.264477 432A 6.270473 433A 6.299373 434A 6.302142 435A 6.477252 436A 6.681167 437A 6.685235 438A 6.733037 439A 6.746716 440A 6.754652 441A 6.784065 442A 6.789266 443A 6.802223 444A 7.057362 445A 7.063587 446A 7.125808 447A 7.200076 448A 7.361380 449A 7.469533 450A 7.472201 451A 7.616862 452A 7.737013 453A 7.759198 454A 7.762766 455A 7.827319 456A 8.009110 457A 8.119351 458A 8.149860 459A 8.155697 460A 8.370528 461A 10.250128 462A 10.349157 463A 10.450466 464A 10.677600 465A 10.678026 466A 11.121853 467A 11.163534 468A 11.531406 469A 12.547185 470A 13.143126 471A 13.143837 472A 13.511184 473A 13.540546 474A 14.198678 475A 14.717172 476A 14.726176 477A 15.324446 478A 16.385008 479A 17.403819 480A 18.065156 481A 19.978084 482A 52.427733 483A 76.593676 Final Occupation by Irrep: A DOCC [ 16 ] Energy converged. @DF-RHF Final Energy: -192.03570372627536 => Energetics <= Nuclear Repulsion Energy = 119.5672194482954040 One-Electron Energy = -497.2862664299780135 Two-Electron Energy = 185.6833432554072374 DFT Exchange-Correlation Energy = 0.0000000000000000 Empirical Dispersion Energy = 0.0000000000000000 PCM Polarization Energy = 0.0000000000000000 EFP Energy = 0.0000000000000000 Total Energy = -192.0357037262753579 Properties will be evaluated at 0.000000, 0.000000, 0.000000 Bohr Properties computed using the SCF density matrix Nuclear Dipole Moment: (a.u.) X: 93.5962 Y: -1.0288 Z: -0.0002 Electronic Dipole Moment: (a.u.) X: -92.2317 Y: 0.9998 Z: 0.0002 Dipole Moment: (a.u.) X: 1.3645 Y: -0.0290 Z: 0.0000 Total: 1.3648 Dipole Moment: (Debye) X: 3.4682 Y: -0.0737 Z: 0.0001 Total: 3.4689 *** tstop() called on cclearzn.chm.colostate.edu at Tue Jun 19 05:11:42 2018 Module time: user time = 77.10 seconds = 1.28 minutes system time = 0.82 seconds = 0.01 minutes total time = 79 seconds = 1.32 minutes Total time: user time = 31329.90 seconds = 522.16 minutes system time = 278.73 seconds = 4.65 minutes total time = 31623 seconds = 527.05 minutes //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>// // Monomer B HF // //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< Loading Basis Set <= Name: AUG-CC-PVTZ Role: ORBITAL Keyword: BASIS atoms 1, 3-4, 11 entry C line 221 file /home2/shreyac/psi4conda/share/psi4/basis/aug-cc-pvtz.gbs atoms 2 entry O line 313 file /home2/shreyac/psi4conda/share/psi4/basis/aug-cc-pvtz.gbs atoms 5-10, 12-14 entry H line 34 file /home2/shreyac/psi4conda/share/psi4/basis/aug-cc-pvtz.gbs atoms 15 entry F line 359 file /home2/shreyac/psi4conda/share/psi4/basis/aug-cc-pvtz.gbs --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, and Andy Simmonett RHF Reference 1 Threads, 22888 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Angstrom), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- C(Gh) 1.365466411403 -0.030040334686 0.000112337776 12.000000000000 O(Gh) 0.146882791403 -0.011177644686 0.000072127776 15.994914619560 C(Gh) 2.183631871403 -1.297645124686 -0.000057112224 12.000000000000 C(Gh) 2.139893841403 1.264749105314 -0.000052122224 12.000000000000 H(Gh) 2.830620251403 -1.320915204686 0.877681867776 1.007825032070 H(Gh) 1.528885801403 -2.163636744686 -0.001075712224 1.007825032070 H(Gh) 2.831821051403 -1.319805654686 -0.876964132224 1.007825032070 H(Gh) 2.785711181403 1.310083755314 0.877685907776 1.007825032070 H(Gh) 2.786949891403 1.309021125314 -0.876960092224 1.007825032070 H(Gh) 1.455975011403 2.107890745314 -0.001068402224 1.007825032070 C -3.241151658597 0.041265515314 -0.000037692224 12.000000000000 H -3.575749658597 0.938557515314 -0.514863692224 1.007825032070 H -3.589607658597 0.046498515314 1.029858307776 1.007825032070 H -3.603358658597 -0.845080484686 -0.515142692224 1.007825032070 F -1.852877645169 0.019777031358 0.000006141031 18.998403224000 Running in c1 symmetry. Rotational constants: A = 0.27258 B = 0.04150 C = 0.03676 [cm^-1] Rotational constants: A = 8171.69178 B = 1244.11568 C = 1101.88921 [MHz] Nuclear repulsion = 37.307369615258040 Charge = 0 Multiplicity = 1 Electrons = 18 Nalpha = 9 Nbeta = 9 ==> 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 = 0.00e+00 ==> Primary Basis <== Basis Set: AUG-CC-PVTZ Blend: AUG-CC-PVTZ Number of shells: 165 Number of basis function: 483 Number of Cartesian functions: 555 Spherical Harmonics?: true Max angular momentum: 3 => Loading Basis Set <= Name: (AUG-CC-PVTZ AUX) Role: JKFIT Keyword: DF_BASIS_SCF atoms 1, 3-4, 11 entry C line 161 file /home2/shreyac/psi4conda/share/psi4/basis/aug-cc-pvtz-jkfit.gbs atoms 2 entry O line 285 file /home2/shreyac/psi4conda/share/psi4/basis/aug-cc-pvtz-jkfit.gbs atoms 5-10, 12-14 entry H line 69 file /home2/shreyac/psi4conda/share/psi4/basis/aug-cc-pvtz-jkfit.gbs atoms 15 entry F line 347 file /home2/shreyac/psi4conda/share/psi4/basis/aug-cc-pvtz-jkfit.gbs ==> Pre-Iterations <== ------------------------------------------------------- Irrep Nso Nmo Nalpha Nbeta Ndocc Nsocc ------------------------------------------------------- A 483 483 0 0 0 0 ------------------------------------------------------- Total 483 483 9 9 9 0 ------------------------------------------------------- ==> Integral Setup <== ==> DFJK: Density-Fitted J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: No OpenMP threads: 1 Integrals threads: 1 Memory (MB): 17166 Algorithm: Core Integral Cache: LOAD Schwarz Cutoff: 1E-12 Fitting Condition: 1E-12 => Auxiliary Basis Set <= Basis Set: (AUG-CC-PVTZ AUX) Blend: AUG-CC-PVTZ-JKFIT Number of shells: 306 Number of basis function: 1038 Number of Cartesian functions: 1281 Spherical Harmonics?: true Max angular momentum: 4 Minimum eigenvalue in the overlap matrix is 1.6585497479E-05. 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 0: -139.35284724260131 -1.39353e+02 4.62199e-03 @DF-RHF iter 1: -139.00737499467226 3.45472e-01 8.80386e-04 @DF-RHF iter 2: -139.07115952947635 -6.37845e-02 6.10417e-04 DIIS @DF-RHF iter 3: -139.09527150084645 -2.41120e-02 9.40366e-05 DIIS @DF-RHF iter 4: -139.09727792354639 -2.00642e-03 2.47722e-05 DIIS @DF-RHF iter 5: -139.09743669049737 -1.58767e-04 6.83068e-06 DIIS @DF-RHF iter 6: -139.09744760664651 -1.09161e-05 1.96244e-06 DIIS @DF-RHF iter 7: -139.09744835284945 -7.46203e-07 3.57603e-07 DIIS @DF-RHF iter 8: -139.09744838552959 -3.26801e-08 7.17858e-08 DIIS @DF-RHF iter 9: -139.09744838697151 -1.44192e-09 1.39582e-08 DIIS @DF-RHF iter 10: -139.09744838702863 -5.71276e-11 3.78699e-09 DIIS ==> Post-Iterations <== Orbital Energies (a.u.) ----------------------- Doubly Occupied: 1A -26.277566 2A -11.306102 3A -1.584538 4A -0.955852 5A -0.694351 6A -0.694346 7A -0.672292 8A -0.532247 9A -0.532244 Virtual: 10A 0.024591 11A 0.032071 12A 0.036168 13A 0.042425 14A 0.050867 15A 0.052470 16A 0.054921 17A 0.068287 18A 0.074265 19A 0.079129 20A 0.094915 21A 0.107609 22A 0.108516 23A 0.109103 24A 0.121647 25A 0.127360 26A 0.132105 27A 0.135029 28A 0.138245 29A 0.140586 30A 0.150632 31A 0.159307 32A 0.166069 33A 0.186088 34A 0.191822 35A 0.203720 36A 0.217097 37A 0.217567 38A 0.218875 39A 0.224322 40A 0.235991 41A 0.236369 42A 0.259475 43A 0.262432 44A 0.265060 45A 0.282746 46A 0.288731 47A 0.309990 48A 0.311097 49A 0.320928 50A 0.324626 51A 0.326168 52A 0.330527 53A 0.332299 54A 0.335755 55A 0.343024 56A 0.350021 57A 0.351895 58A 0.356653 59A 0.356922 60A 0.367622 61A 0.374462 62A 0.378940 63A 0.382707 64A 0.389071 65A 0.396335 66A 0.398739 67A 0.405298 68A 0.416572 69A 0.421276 70A 0.433845 71A 0.436377 72A 0.447685 73A 0.448736 74A 0.455167 75A 0.464009 76A 0.466897 77A 0.468082 78A 0.481315 79A 0.493592 80A 0.494617 81A 0.498254 82A 0.508098 83A 0.513217 84A 0.520237 85A 0.529701 86A 0.532321 87A 0.539185 88A 0.550026 89A 0.555812 90A 0.570605 91A 0.576180 92A 0.588819 93A 0.594721 94A 0.614018 95A 0.619986 96A 0.640334 97A 0.641547 98A 0.655356 99A 0.660715 100A 0.661088 101A 0.672311 102A 0.675713 103A 0.682149 104A 0.686275 105A 0.694490 106A 0.704211 107A 0.711651 108A 0.715418 109A 0.739204 110A 0.749508 111A 0.769225 112A 0.798271 113A 0.812297 114A 0.814485 115A 0.836015 116A 0.847218 117A 0.864369 118A 0.884176 119A 0.907510 120A 0.913900 121A 0.937600 122A 0.939861 123A 0.946646 124A 0.950512 125A 0.954656 126A 0.967505 127A 0.969685 128A 0.994904 129A 0.997493 130A 1.003603 131A 1.011416 132A 1.017445 133A 1.027151 134A 1.029570 135A 1.035652 136A 1.036427 137A 1.047906 138A 1.054716 139A 1.062116 140A 1.065028 141A 1.066025 142A 1.080401 143A 1.080840 144A 1.086599 145A 1.091505 146A 1.100792 147A 1.101782 148A 1.116495 149A 1.117194 150A 1.127480 151A 1.136892 152A 1.141806 153A 1.152574 154A 1.160609 155A 1.171336 156A 1.175788 157A 1.176759 158A 1.182283 159A 1.193520 160A 1.202709 161A 1.211122 162A 1.217256 163A 1.232881 164A 1.241829 165A 1.248797 166A 1.255147 167A 1.255682 168A 1.265346 169A 1.275013 170A 1.280550 171A 1.282765 172A 1.298483 173A 1.313235 174A 1.327470 175A 1.331714 176A 1.333480 177A 1.350653 178A 1.354109 179A 1.355867 180A 1.373066 181A 1.384801 182A 1.393455 183A 1.397069 184A 1.426406 185A 1.431580 186A 1.446645 187A 1.460921 188A 1.490135 189A 1.500847 190A 1.526440 191A 1.539922 192A 1.540448 193A 1.555511 194A 1.579171 195A 1.581949 196A 1.587335 197A 1.595839 198A 1.605912 199A 1.611017 200A 1.625312 201A 1.628482 202A 1.656365 203A 1.656935 204A 1.665220 205A 1.676884 206A 1.694235 207A 1.732853 208A 1.733960 209A 1.742603 210A 1.753853 211A 1.778054 212A 1.783938 213A 1.803058 214A 1.829849 215A 1.839547 216A 1.849638 217A 1.857192 218A 1.898608 219A 1.904351 220A 1.906400 221A 1.924564 222A 1.939494 223A 1.940799 224A 1.950464 225A 1.966264 226A 2.017759 227A 2.019954 228A 2.024018 229A 2.034657 230A 2.067065 231A 2.074395 232A 2.079218 233A 2.087256 234A 2.108320 235A 2.112811 236A 2.117875 237A 2.123868 238A 2.127122 239A 2.149759 240A 2.155901 241A 2.169561 242A 2.173619 243A 2.210500 244A 2.215946 245A 2.241662 246A 2.248410 247A 2.262988 248A 2.276232 249A 2.317053 250A 2.365551 251A 2.391874 252A 2.399382 253A 2.406846 254A 2.412092 255A 2.448057 256A 2.482499 257A 2.512666 258A 2.513951 259A 2.516824 260A 2.580137 261A 2.606537 262A 2.617808 263A 2.662676 264A 2.675945 265A 2.692448 266A 2.705433 267A 2.718108 268A 2.727107 269A 2.741555 270A 2.754374 271A 2.809807 272A 2.814424 273A 2.825283 274A 2.890558 275A 2.904828 276A 2.913169 277A 2.939692 278A 2.983377 279A 2.991516 280A 2.992205 281A 3.030059 282A 3.077543 283A 3.141121 284A 3.162427 285A 3.181209 286A 3.185944 287A 3.208650 288A 3.214389 289A 3.264213 290A 3.327173 291A 3.340190 292A 3.381811 293A 3.394941 294A 3.414426 295A 3.436019 296A 3.511208 297A 3.515864 298A 3.543207 299A 3.588537 300A 3.606019 301A 3.618740 302A 3.626864 303A 3.666560 304A 3.711932 305A 3.779239 306A 3.841861 307A 3.844268 308A 3.868214 309A 3.884408 310A 3.884914 311A 3.952728 312A 3.978628 313A 4.019833 314A 4.039552 315A 4.050219 316A 4.061364 317A 4.066512 318A 4.121872 319A 4.129009 320A 4.140976 321A 4.155988 322A 4.195622 323A 4.202627 324A 4.209275 325A 4.232646 326A 4.239225 327A 4.253637 328A 4.256854 329A 4.258114 330A 4.265471 331A 4.322975 332A 4.329757 333A 4.349383 334A 4.356325 335A 4.366714 336A 4.392853 337A 4.439864 338A 4.457108 339A 4.477631 340A 4.492239 341A 4.513948 342A 4.520117 343A 4.543758 344A 4.563110 345A 4.575260 346A 4.604856 347A 4.612550 348A 4.613827 349A 4.624321 350A 4.691433 351A 4.708561 352A 4.718960 353A 4.752507 354A 4.766770 355A 4.775751 356A 4.780147 357A 4.784859 358A 4.792280 359A 4.820998 360A 4.823140 361A 4.862657 362A 4.880781 363A 4.898274 364A 4.909278 365A 4.927894 366A 4.931186 367A 4.934600 368A 4.949562 369A 5.006683 370A 5.014814 371A 5.031251 372A 5.058202 373A 5.090089 374A 5.128631 375A 5.140971 376A 5.149489 377A 5.156801 378A 5.182975 379A 5.205785 380A 5.210005 381A 5.273554 382A 5.307274 383A 5.308345 384A 5.369605 385A 5.392184 386A 5.406314 387A 5.430465 388A 5.464551 389A 5.492177 390A 5.534521 391A 5.540712 392A 5.542558 393A 5.554323 394A 5.582368 395A 5.646315 396A 5.646502 397A 5.655977 398A 5.656568 399A 5.661630 400A 5.706265 401A 5.735354 402A 5.751384 403A 5.752511 404A 5.766368 405A 5.779060 406A 5.786553 407A 5.793264 408A 5.937854 409A 5.967243 410A 5.990579 411A 6.006190 412A 6.042922 413A 6.144185 414A 6.145303 415A 6.227056 416A 6.231900 417A 6.239884 418A 6.269922 419A 6.321470 420A 6.336621 421A 6.449284 422A 6.476537 423A 6.566057 424A 6.568631 425A 6.603740 426A 6.711587 427A 6.807344 428A 6.859294 429A 6.992329 430A 7.032916 431A 7.203965 432A 7.229746 433A 7.264473 434A 7.383390 435A 7.609341 436A 7.652212 437A 7.807544 438A 7.826517 439A 7.856788 440A 7.863166 441A 7.869923 442A 7.882365 443A 8.041128 444A 8.046683 445A 8.209803 446A 8.218979 447A 8.278626 448A 8.388125 449A 8.388704 450A 8.494510 451A 8.567435 452A 8.977366 453A 8.991915 454A 9.000773 455A 9.260488 456A 9.277406 457A 9.293960 458A 9.487427 459A 9.490132 460A 9.661375 461A 9.718524 462A 9.880753 463A 9.925036 464A 9.954133 465A 10.052114 466A 10.060789 467A 10.137717 468A 10.260007 469A 10.378013 470A 10.393127 471A 10.505575 472A 10.622760 473A 10.999417 474A 12.109079 475A 12.734863 476A 12.909476 477A 14.287807 478A 15.976001 479A 17.585358 480A 50.872862 481A 52.251276 482A 55.729528 483A 68.225282 Final Occupation by Irrep: A DOCC [ 9 ] Energy converged. @DF-RHF Final Energy: -139.09744838702863 => Energetics <= Nuclear Repulsion Energy = 37.3073696152580396 One-Electron Energy = -266.3105607965959507 Two-Electron Energy = 89.9057427943092762 DFT Exchange-Correlation Energy = 0.0000000000000000 Empirical Dispersion Energy = 0.0000000000000000 PCM Polarization Energy = 0.0000000000000000 EFP Energy = 0.0000000000000000 Total Energy = -139.0974483870286349 Properties will be evaluated at 0.000000, 0.000000, 0.000000 Bohr Properties computed using the SCF density matrix Nuclear Dipole Moment: (a.u.) X: -88.6121 Y: 1.0688 Z: -0.0006 Electronic Dipole Moment: (a.u.) X: 87.7968 Y: -1.0561 Z: 0.0006 Dipole Moment: (a.u.) X: -0.8154 Y: 0.0126 Z: -0.0000 Total: 0.8155 Dipole Moment: (Debye) X: -2.0724 Y: 0.0321 Z: -0.0001 Total: 2.0727 *** tstop() called on cclearzn.chm.colostate.edu at Tue Jun 19 05:12:44 2018 Module time: user time = 62.01 seconds = 1.03 minutes system time = 0.75 seconds = 0.01 minutes total time = 62 seconds = 1.03 minutes Total time: user time = 31391.92 seconds = 523.20 minutes system time = 279.48 seconds = 4.66 minutes total time = 31685 seconds = 528.08 minutes => Loading Basis Set <= Name: (AUG-CC-PVTZ AUX) Role: RIFIT Keyword: DF_BASIS_SAPT atoms 1, 3-4, 11 entry C line 147 file /home2/shreyac/psi4conda/share/psi4/basis/aug-cc-pvtz-ri.gbs atoms 2 entry O line 263 file /home2/shreyac/psi4conda/share/psi4/basis/aug-cc-pvtz-ri.gbs atoms 5-10, 12-14 entry H line 29 file /home2/shreyac/psi4conda/share/psi4/basis/aug-cc-pvtz-ri.gbs atoms 15 entry F line 321 file /home2/shreyac/psi4conda/share/psi4/basis/aug-cc-pvtz-ri.gbs //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>// // SAPT2+3 // //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>// // Dimer HF // //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< Loading Basis Set <= Name: AUG-CC-PVTZ Role: ORBITAL Keyword: BASIS atoms 1, 3-4, 11 entry C line 221 file /home2/shreyac/psi4conda/share/psi4/basis/aug-cc-pvtz.gbs atoms 2 entry O line 313 file /home2/shreyac/psi4conda/share/psi4/basis/aug-cc-pvtz.gbs atoms 5-10, 12-14 entry H line 34 file /home2/shreyac/psi4conda/share/psi4/basis/aug-cc-pvtz.gbs atoms 15 entry F line 359 file /home2/shreyac/psi4conda/share/psi4/basis/aug-cc-pvtz.gbs --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, and Andy Simmonett RHF Reference 1 Threads, 22888 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Angstrom), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- C 1.365466411403 -0.030040334686 0.000112337776 12.000000000000 O 0.146882791403 -0.011177644686 0.000072127776 15.994914619560 C 2.183631871403 -1.297645124686 -0.000057112224 12.000000000000 C 2.139893841403 1.264749105314 -0.000052122224 12.000000000000 H 2.830620251403 -1.320915204686 0.877681867776 1.007825032070 H 1.528885801403 -2.163636744686 -0.001075712224 1.007825032070 H 2.831821051403 -1.319805654686 -0.876964132224 1.007825032070 H 2.785711181403 1.310083755314 0.877685907776 1.007825032070 H 2.786949891403 1.309021125314 -0.876960092224 1.007825032070 H 1.455975011403 2.107890745314 -0.001068402224 1.007825032070 C -3.241151658597 0.041265515314 -0.000037692224 12.000000000000 H -3.575749658597 0.938557515314 -0.514863692224 1.007825032070 H -3.589607658597 0.046498515314 1.029858307776 1.007825032070 H -3.603358658597 -0.845080484686 -0.515142692224 1.007825032070 F -1.852877645169 0.019777031358 0.000006141031 18.998403224000 Running in c1 symmetry. Rotational constants: A = 0.27258 B = 0.04150 C = 0.03676 [cm^-1] Rotational constants: A = 8171.69178 B = 1244.11568 C = 1101.88921 [MHz] Nuclear repulsion = 236.250112684936255 Charge = 0 Multiplicity = 1 Electrons = 50 Nalpha = 25 Nbeta = 25 ==> 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 = 0.00e+00 ==> Primary Basis <== Basis Set: AUG-CC-PVTZ Blend: AUG-CC-PVTZ Number of shells: 165 Number of basis function: 483 Number of Cartesian functions: 555 Spherical Harmonics?: true Max angular momentum: 3 => Loading Basis Set <= Name: (AUG-CC-PVTZ AUX) Role: JKFIT Keyword: DF_BASIS_SCF atoms 1, 3-4, 11 entry C line 161 file /home2/shreyac/psi4conda/share/psi4/basis/aug-cc-pvtz-jkfit.gbs atoms 2 entry O line 285 file /home2/shreyac/psi4conda/share/psi4/basis/aug-cc-pvtz-jkfit.gbs atoms 5-10, 12-14 entry H line 69 file /home2/shreyac/psi4conda/share/psi4/basis/aug-cc-pvtz-jkfit.gbs atoms 15 entry F line 347 file /home2/shreyac/psi4conda/share/psi4/basis/aug-cc-pvtz-jkfit.gbs ==> Pre-Iterations <== ------------------------------------------------------- Irrep Nso Nmo Nalpha Nbeta Ndocc Nsocc ------------------------------------------------------- A 483 483 0 0 0 0 ------------------------------------------------------- Total 483 483 25 25 25 0 ------------------------------------------------------- ==> Integral Setup <== ==> DFJK: Density-Fitted J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: No OpenMP threads: 1 Integrals threads: 1 Memory (MB): 17166 Algorithm: Core Integral Cache: SAVE Schwarz Cutoff: 1E-12 Fitting Condition: 1E-12 => Auxiliary Basis Set <= Basis Set: (AUG-CC-PVTZ AUX) Blend: AUG-CC-PVTZ-JKFIT Number of shells: 306 Number of basis function: 1038 Number of Cartesian functions: 1281 Spherical Harmonics?: true Max angular momentum: 4 Minimum eigenvalue in the overlap matrix is 1.6585497479E-05. 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 0: -333.20644094482236 -3.33206e+02 9.26211e-03 @DF-RHF iter 1: -330.86046886528004 2.34597e+00 1.26860e-03 @DF-RHF iter 2: -331.01159776555062 -1.51129e-01 9.68682e-04 DIIS @DF-RHF iter 3: -331.08567349363511 -7.40757e-02 1.83729e-04 DIIS @DF-RHF iter 4: -331.09463674832875 -8.96325e-03 8.73955e-05 DIIS @DF-RHF iter 5: -331.09646120146192 -1.82445e-03 3.48425e-05 DIIS @DF-RHF iter 6: -331.09688151044509 -4.20309e-04 1.47498e-05 DIIS @DF-RHF iter 7: -331.09693291515475 -5.14047e-05 4.45335e-06 DIIS @DF-RHF iter 8: -331.09693856003025 -5.64488e-06 1.10967e-06 DIIS @DF-RHF iter 9: -331.09693889630995 -3.36280e-07 2.96101e-07 DIIS @DF-RHF iter 10: -331.09693893012400 -3.38140e-08 1.26217e-07 DIIS @DF-RHF iter 11: -331.09693893827688 -8.15288e-09 6.33537e-08 DIIS @DF-RHF iter 12: -331.09693894119084 -2.91396e-09 2.73198e-08 DIIS @DF-RHF iter 13: -331.09693894181868 -6.27836e-10 7.84817e-09 DIIS ==> Post-Iterations <== Orbital Energies (a.u.) ----------------------- Doubly Occupied: 1A -26.238127 2A -20.521014 3A -11.313452 4A -11.278816 5A -11.226568 6A -11.222460 7A -1.552061 8A -1.363291 9A -1.034055 10A -0.958211 11A -0.932508 12A -0.739578 13A -0.664550 14A -0.663766 15A -0.663729 16A -0.629764 17A -0.613568 18A -0.593713 19A -0.551472 20A -0.532419 21A -0.527977 22A -0.506230 23A -0.504495 24A -0.465744 25A -0.396817 Virtual: 26A 0.028883 27A 0.037220 28A 0.038308 29A 0.042127 30A 0.054144 31A 0.055299 32A 0.057075 33A 0.064249 34A 0.074475 35A 0.082966 36A 0.107364 37A 0.115782 38A 0.124054 39A 0.127555 40A 0.128492 41A 0.134105 42A 0.137359 43A 0.139047 44A 0.142873 45A 0.143801 46A 0.154315 47A 0.164275 48A 0.167958 49A 0.171813 50A 0.183619 51A 0.200145 52A 0.205343 53A 0.225358 54A 0.229917 55A 0.230988 56A 0.237908 57A 0.252380 58A 0.254296 59A 0.265877 60A 0.286059 61A 0.286936 62A 0.299387 63A 0.304338 64A 0.309533 65A 0.314976 66A 0.328337 67A 0.340213 68A 0.341119 69A 0.347447 70A 0.351191 71A 0.352825 72A 0.355553 73A 0.359409 74A 0.361099 75A 0.363848 76A 0.364542 77A 0.368970 78A 0.369794 79A 0.375652 80A 0.383977 81A 0.398398 82A 0.404090 83A 0.405370 84A 0.410559 85A 0.427142 86A 0.428512 87A 0.432205 88A 0.434801 89A 0.437973 90A 0.448820 91A 0.450439 92A 0.458249 93A 0.473217 94A 0.473787 95A 0.483520 96A 0.485330 97A 0.486551 98A 0.492247 99A 0.497298 100A 0.501450 101A 0.510142 102A 0.534743 103A 0.537034 104A 0.547830 105A 0.553790 106A 0.555284 107A 0.566925 108A 0.576298 109A 0.577827 110A 0.604944 111A 0.606056 112A 0.611485 113A 0.626925 114A 0.634583 115A 0.640417 116A 0.659301 117A 0.665379 118A 0.667826 119A 0.695402 120A 0.702215 121A 0.721980 122A 0.747418 123A 0.773388 124A 0.775470 125A 0.783447 126A 0.785195 127A 0.801347 128A 0.806195 129A 0.827880 130A 0.834059 131A 0.835098 132A 0.843826 133A 0.845547 134A 0.853575 135A 0.860022 136A 0.860602 137A 0.872476 138A 0.887047 139A 0.901535 140A 0.904542 141A 0.907710 142A 0.914395 143A 0.921386 144A 0.938667 145A 0.940209 146A 0.942813 147A 0.952362 148A 0.963289 149A 0.965922 150A 0.968141 151A 0.969358 152A 0.981453 153A 0.989766 154A 1.001685 155A 1.010311 156A 1.021065 157A 1.037496 158A 1.040330 159A 1.049862 160A 1.054037 161A 1.066097 162A 1.068737 163A 1.074694 164A 1.080183 165A 1.083911 166A 1.086509 167A 1.096447 168A 1.109293 169A 1.115182 170A 1.119941 171A 1.130521 172A 1.133601 173A 1.140860 174A 1.146010 175A 1.155545 176A 1.173940 177A 1.191315 178A 1.195017 179A 1.195344 180A 1.212681 181A 1.213050 182A 1.215518 183A 1.221514 184A 1.233186 185A 1.245251 186A 1.247399 187A 1.259212 188A 1.267173 189A 1.277408 190A 1.280618 191A 1.284018 192A 1.291501 193A 1.312764 194A 1.346963 195A 1.350965 196A 1.367230 197A 1.380429 198A 1.402202 199A 1.416347 200A 1.429226 201A 1.445837 202A 1.463942 203A 1.482280 204A 1.491544 205A 1.501811 206A 1.530237 207A 1.537977 208A 1.541260 209A 1.554184 210A 1.564138 211A 1.575047 212A 1.587593 213A 1.600560 214A 1.608443 215A 1.614647 216A 1.616544 217A 1.639880 218A 1.651929 219A 1.660725 220A 1.670895 221A 1.674329 222A 1.676543 223A 1.681961 224A 1.693257 225A 1.697239 226A 1.700542 227A 1.716003 228A 1.728069 229A 1.734745 230A 1.742610 231A 1.764276 232A 1.781067 233A 1.804198 234A 1.815019 235A 1.817891 236A 1.824351 237A 1.839966 238A 1.842641 239A 1.852061 240A 1.878086 241A 1.880226 242A 1.886230 243A 1.907951 244A 1.916318 245A 1.927392 246A 1.936113 247A 1.942156 248A 1.964669 249A 1.981572 250A 1.997490 251A 2.024416 252A 2.026300 253A 2.053897 254A 2.065591 255A 2.082511 256A 2.100953 257A 2.119471 258A 2.139373 259A 2.158404 260A 2.176931 261A 2.191605 262A 2.206929 263A 2.209078 264A 2.218235 265A 2.221291 266A 2.241994 267A 2.261912 268A 2.266788 269A 2.275810 270A 2.300084 271A 2.330211 272A 2.373075 273A 2.392716 274A 2.427362 275A 2.436964 276A 2.492626 277A 2.513926 278A 2.531106 279A 2.590322 280A 2.638224 281A 2.671945 282A 2.700847 283A 2.709431 284A 2.745622 285A 2.757610 286A 2.812290 287A 2.852033 288A 2.971267 289A 2.982088 290A 2.992880 291A 3.006140 292A 3.014828 293A 3.032030 294A 3.037005 295A 3.158657 296A 3.161995 297A 3.169912 298A 3.186324 299A 3.204747 300A 3.208809 301A 3.236120 302A 3.238874 303A 3.239975 304A 3.332084 305A 3.349680 306A 3.395837 307A 3.402867 308A 3.408140 309A 3.414081 310A 3.427710 311A 3.453161 312A 3.467590 313A 3.493286 314A 3.498403 315A 3.511018 316A 3.540950 317A 3.565159 318A 3.566031 319A 3.570607 320A 3.599384 321A 3.611901 322A 3.623009 323A 3.627716 324A 3.659757 325A 3.670251 326A 3.671383 327A 3.679940 328A 3.683785 329A 3.708984 330A 3.720141 331A 3.732117 332A 3.744006 333A 3.764076 334A 3.796376 335A 3.826677 336A 3.839164 337A 3.846994 338A 3.886183 339A 3.897245 340A 3.902972 341A 3.917408 342A 3.940415 343A 3.950444 344A 3.965563 345A 3.978992 346A 3.993855 347A 4.001793 348A 4.006055 349A 4.041917 350A 4.047035 351A 4.052448 352A 4.061393 353A 4.085755 354A 4.120207 355A 4.129134 356A 4.138006 357A 4.147637 358A 4.160214 359A 4.175269 360A 4.212165 361A 4.228153 362A 4.235671 363A 4.239149 364A 4.242425 365A 4.258505 366A 4.306835 367A 4.307035 368A 4.401507 369A 4.412431 370A 4.420793 371A 4.440079 372A 4.471894 373A 4.479989 374A 4.485247 375A 4.490625 376A 4.514924 377A 4.538697 378A 4.591010 379A 4.593090 380A 4.661290 381A 4.677098 382A 4.700144 383A 4.738618 384A 4.759492 385A 4.766916 386A 4.773921 387A 4.791596 388A 4.804252 389A 4.822328 390A 4.826003 391A 4.852490 392A 4.864045 393A 4.888174 394A 4.900763 395A 4.920665 396A 4.949747 397A 4.953918 398A 4.966238 399A 4.977802 400A 5.011036 401A 5.045804 402A 5.063892 403A 5.074364 404A 5.110860 405A 5.152880 406A 5.196010 407A 5.200441 408A 5.214348 409A 5.224804 410A 5.239223 411A 5.261578 412A 5.328076 413A 5.331688 414A 5.343032 415A 5.384814 416A 5.398615 417A 5.407352 418A 5.424336 419A 5.470311 420A 5.480405 421A 5.597802 422A 5.632663 423A 5.650006 424A 5.670679 425A 5.676686 426A 5.682598 427A 5.691515 428A 5.760627 429A 5.763024 430A 5.789320 431A 5.812944 432A 5.828745 433A 5.836064 434A 5.932649 435A 5.980479 436A 6.028376 437A 6.045216 438A 6.074050 439A 6.149084 440A 6.151649 441A 6.165191 442A 6.173773 443A 6.177331 444A 6.201622 445A 6.281418 446A 6.492869 447A 6.588826 448A 6.590904 449A 6.695237 450A 6.699899 451A 6.744287 452A 6.759614 453A 6.769303 454A 6.807702 455A 7.078736 456A 7.129452 457A 7.284428 458A 7.368055 459A 7.488949 460A 7.493856 461A 7.623653 462A 7.764499 463A 8.014290 464A 8.030127 465A 8.168418 466A 9.013367 467A 9.027633 468A 9.305720 469A 9.305919 470A 9.525954 471A 9.526965 472A 9.680751 473A 9.734263 474A 9.956897 475A 9.976271 476A 10.164142 477A 10.430763 478A 15.309349 479A 15.966110 480A 17.413404 481A 17.593225 482A 18.095420 483A 19.987360 Final Occupation by Irrep: A DOCC [ 25 ] Energy converged. @DF-RHF Final Energy: -331.09693894181868 => Energetics <= Nuclear Repulsion Energy = 236.2501126849362549 One-Electron Energy = -923.3053301068055134 Two-Electron Energy = 355.9582784800505237 DFT Exchange-Correlation Energy = 0.0000000000000000 Empirical Dispersion Energy = 0.0000000000000000 PCM Polarization Energy = 0.0000000000000000 EFP Energy = 0.0000000000000000 Total Energy = -331.0969389418186779 Properties will be evaluated at 0.000000, 0.000000, 0.000000 Bohr Properties computed using the SCF density matrix Nuclear Dipole Moment: (a.u.) X: 4.9841 Y: 0.0400 Z: -0.0008 Electronic Dipole Moment: (a.u.) X: -4.4466 Y: -0.0583 Z: 0.0011 Dipole Moment: (a.u.) X: 0.5375 Y: -0.0183 Z: 0.0003 Total: 0.5378 Dipole Moment: (Debye) X: 1.3661 Y: -0.0466 Z: 0.0006 Total: 1.3669 *** tstop() called on cclearzn.chm.colostate.edu at Tue Jun 19 08:05:02 2018 Module time: user time = 108.48 seconds = 1.81 minutes system time = 1.40 seconds = 0.02 minutes total time = 110 seconds = 1.83 minutes Total time: user time = 41634.76 seconds = 693.91 minutes system time = 370.43 seconds = 6.17 minutes total time = 42023 seconds = 700.38 minutes //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>// // Monomer A HF // //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< Loading Basis Set <= Name: AUG-CC-PVTZ Role: ORBITAL Keyword: BASIS atoms 1, 3-4, 11 entry C line 221 file /home2/shreyac/psi4conda/share/psi4/basis/aug-cc-pvtz.gbs atoms 2 entry O line 313 file /home2/shreyac/psi4conda/share/psi4/basis/aug-cc-pvtz.gbs atoms 5-10, 12-14 entry H line 34 file /home2/shreyac/psi4conda/share/psi4/basis/aug-cc-pvtz.gbs atoms 15 entry F line 359 file /home2/shreyac/psi4conda/share/psi4/basis/aug-cc-pvtz.gbs --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, and Andy Simmonett RHF Reference 1 Threads, 22888 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Angstrom), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- C 1.365466411403 -0.030040334686 0.000112337776 12.000000000000 O 0.146882791403 -0.011177644686 0.000072127776 15.994914619560 C 2.183631871403 -1.297645124686 -0.000057112224 12.000000000000 C 2.139893841403 1.264749105314 -0.000052122224 12.000000000000 H 2.830620251403 -1.320915204686 0.877681867776 1.007825032070 H 1.528885801403 -2.163636744686 -0.001075712224 1.007825032070 H 2.831821051403 -1.319805654686 -0.876964132224 1.007825032070 H 2.785711181403 1.310083755314 0.877685907776 1.007825032070 H 2.786949891403 1.309021125314 -0.876960092224 1.007825032070 H 1.455975011403 2.107890745314 -0.001068402224 1.007825032070 C(Gh) -3.241151658597 0.041265515314 -0.000037692224 12.000000000000 H(Gh) -3.575749658597 0.938557515314 -0.514863692224 1.007825032070 H(Gh) -3.589607658597 0.046498515314 1.029858307776 1.007825032070 H(Gh) -3.603358658597 -0.845080484686 -0.515142692224 1.007825032070 F(Gh) -1.852877645169 0.019777031358 0.000006141031 18.998403224000 Running in c1 symmetry. Rotational constants: A = 0.27258 B = 0.04150 C = 0.03676 [cm^-1] Rotational constants: A = 8171.69178 B = 1244.11568 C = 1101.88921 [MHz] Nuclear repulsion = 119.567219448295404 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-08 Density threshold = 1.00e-08 Integral threshold = 0.00e+00 ==> Primary Basis <== Basis Set: AUG-CC-PVTZ Blend: AUG-CC-PVTZ Number of shells: 165 Number of basis function: 483 Number of Cartesian functions: 555 Spherical Harmonics?: true Max angular momentum: 3 => Loading Basis Set <= Name: (AUG-CC-PVTZ AUX) Role: JKFIT Keyword: DF_BASIS_SCF atoms 1, 3-4, 11 entry C line 161 file /home2/shreyac/psi4conda/share/psi4/basis/aug-cc-pvtz-jkfit.gbs atoms 2 entry O line 285 file /home2/shreyac/psi4conda/share/psi4/basis/aug-cc-pvtz-jkfit.gbs atoms 5-10, 12-14 entry H line 69 file /home2/shreyac/psi4conda/share/psi4/basis/aug-cc-pvtz-jkfit.gbs atoms 15 entry F line 347 file /home2/shreyac/psi4conda/share/psi4/basis/aug-cc-pvtz-jkfit.gbs ==> Pre-Iterations <== ------------------------------------------------------- Irrep Nso Nmo Nalpha Nbeta Ndocc Nsocc ------------------------------------------------------- A 483 483 0 0 0 0 ------------------------------------------------------- Total 483 483 16 16 16 0 ------------------------------------------------------- ==> Integral Setup <== ==> DFJK: Density-Fitted J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: No OpenMP threads: 1 Integrals threads: 1 Memory (MB): 17166 Algorithm: Core Integral Cache: LOAD Schwarz Cutoff: 1E-12 Fitting Condition: 1E-12 => Auxiliary Basis Set <= Basis Set: (AUG-CC-PVTZ AUX) Blend: AUG-CC-PVTZ-JKFIT Number of shells: 306 Number of basis function: 1038 Number of Cartesian functions: 1281 Spherical Harmonics?: true Max angular momentum: 4 Minimum eigenvalue in the overlap matrix is 1.6585497479E-05. 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 0: -193.64931509655148 -1.93649e+02 7.85270e-03 @DF-RHF iter 1: -191.86632640147906 1.78299e+00 1.03271e-03 @DF-RHF iter 2: -191.97261467321323 -1.06288e-01 8.23026e-04 DIIS @DF-RHF iter 3: -192.02681044581132 -5.41958e-02 1.47207e-04 DIIS @DF-RHF iter 4: -192.03393646160828 -7.12602e-03 7.31962e-05 DIIS @DF-RHF iter 5: -192.03537334161524 -1.43688e-03 2.98630e-05 DIIS @DF-RHF iter 6: -192.03568160713655 -3.08266e-04 8.13448e-06 DIIS @DF-RHF iter 7: -192.03570269605328 -2.10889e-05 1.72216e-06 DIIS @DF-RHF iter 8: -192.03570366123694 -9.65184e-07 3.53476e-07 DIIS @DF-RHF iter 9: -192.03570371002621 -4.87893e-08 1.37796e-07 DIIS @DF-RHF iter 10: -192.03570372104068 -1.10145e-08 7.42800e-08 DIIS @DF-RHF iter 11: -192.03570372577815 -4.73747e-09 2.49154e-08 DIIS @DF-RHF iter 12: -192.03570372627536 -4.97209e-10 3.88271e-09 DIIS ==> Post-Iterations <== Orbital Energies (a.u.) ----------------------- Doubly Occupied: 1A -20.545156 2A -11.333077 3A -11.237320 4A -11.233233 5A -1.381561 6A -1.045682 7A -0.969399 8A -0.742305 9A -0.644705 10A -0.637426 11A -0.625445 12A -0.562581 13A -0.561573 14A -0.538824 15A -0.486715 16A -0.414788 Virtual: 17A 0.024904 18A 0.035635 19A 0.036320 20A 0.038831 21A 0.054076 22A 0.055542 23A 0.056705 24A 0.061259 25A 0.074299 26A 0.080464 27A 0.106198 28A 0.111014 29A 0.116910 30A 0.120371 31A 0.122805 32A 0.124219 33A 0.127735 34A 0.133871 35A 0.136935 36A 0.140219 37A 0.149377 38A 0.159481 39A 0.161080 40A 0.162373 41A 0.177858 42A 0.193011 43A 0.201659 44A 0.223754 45A 0.231095 46A 0.238024 47A 0.242825 48A 0.244425 49A 0.254468 50A 0.260489 51A 0.278364 52A 0.284033 53A 0.293340 54A 0.300647 55A 0.307006 56A 0.307847 57A 0.321476 58A 0.323145 59A 0.328568 60A 0.336400 61A 0.337666 62A 0.343326 63A 0.351920 64A 0.353551 65A 0.355571 66A 0.358092 67A 0.362924 68A 0.363003 69A 0.370364 70A 0.371948 71A 0.379251 72A 0.382176 73A 0.396210 74A 0.405553 75A 0.410626 76A 0.419366 77A 0.423249 78A 0.431495 79A 0.437490 80A 0.443117 81A 0.444158 82A 0.454652 83A 0.459120 84A 0.466773 85A 0.470236 86A 0.477776 87A 0.478203 88A 0.487128 89A 0.487473 90A 0.491034 91A 0.496356 92A 0.503502 93A 0.520716 94A 0.526555 95A 0.543266 96A 0.556494 97A 0.568103 98A 0.569350 99A 0.587045 100A 0.593195 101A 0.602398 102A 0.603520 103A 0.610023 104A 0.625708 105A 0.629109 106A 0.634792 107A 0.655103 108A 0.659650 109A 0.666474 110A 0.689744 111A 0.695109 112A 0.697561 113A 0.711792 114A 0.741637 115A 0.765568 116A 0.765636 117A 0.776342 118A 0.779697 119A 0.794462 120A 0.824043 121A 0.835537 122A 0.836099 123A 0.843724 124A 0.851958 125A 0.857435 126A 0.876450 127A 0.883290 128A 0.894775 129A 0.899968 130A 0.902295 131A 0.911848 132A 0.927070 133A 0.929674 134A 0.934477 135A 0.940784 136A 0.945862 137A 0.955582 138A 0.957558 139A 0.960141 140A 0.971372 141A 0.987961 142A 0.991887 143A 1.008260 144A 1.013688 145A 1.029066 146A 1.032917 147A 1.036448 148A 1.045342 149A 1.060926 150A 1.064642 151A 1.071325 152A 1.082110 153A 1.084646 154A 1.090213 155A 1.096084 156A 1.101299 157A 1.108221 158A 1.110429 159A 1.121197 160A 1.128122 161A 1.128532 162A 1.135939 163A 1.148507 164A 1.155561 165A 1.156150 166A 1.162198 167A 1.165596 168A 1.175480 169A 1.187727 170A 1.196193 171A 1.206382 172A 1.214527 173A 1.221734 174A 1.233235 175A 1.239877 176A 1.245402 177A 1.253066 178A 1.267914 179A 1.272733 180A 1.282171 181A 1.301908 182A 1.305966 183A 1.314992 184A 1.327025 185A 1.345244 186A 1.366599 187A 1.375699 188A 1.379414 189A 1.389932 190A 1.412649 191A 1.423093 192A 1.425948 193A 1.430564 194A 1.433913 195A 1.454117 196A 1.469627 197A 1.475449 198A 1.477504 199A 1.507649 200A 1.515883 201A 1.527484 202A 1.535471 203A 1.550372 204A 1.558392 205A 1.570002 206A 1.580061 207A 1.592019 208A 1.607843 209A 1.649766 210A 1.655648 211A 1.656415 212A 1.673313 213A 1.681238 214A 1.698439 215A 1.704145 216A 1.722731 217A 1.733502 218A 1.740198 219A 1.761986 220A 1.781215 221A 1.791024 222A 1.800998 223A 1.805174 224A 1.806459 225A 1.831434 226A 1.834815 227A 1.841738 228A 1.874696 229A 1.881230 230A 1.883639 231A 1.899830 232A 1.904679 233A 1.908338 234A 1.914373 235A 1.952329 236A 1.974760 237A 1.976855 238A 1.986307 239A 2.023804 240A 2.028760 241A 2.033015 242A 2.067540 243A 2.070655 244A 2.082773 245A 2.090020 246A 2.095628 247A 2.114899 248A 2.128249 249A 2.145773 250A 2.174916 251A 2.188359 252A 2.200324 253A 2.207303 254A 2.221012 255A 2.228582 256A 2.244667 257A 2.252813 258A 2.262218 259A 2.285419 260A 2.310747 261A 2.318756 262A 2.363330 263A 2.378344 264A 2.386533 265A 2.419601 266A 2.470016 267A 2.476762 268A 2.487421 269A 2.507701 270A 2.521421 271A 2.533345 272A 2.635300 273A 2.659963 274A 2.695150 275A 2.699708 276A 2.723779 277A 2.731890 278A 2.750917 279A 2.773695 280A 2.815543 281A 2.850279 282A 2.965027 283A 2.998882 284A 3.004087 285A 3.021054 286A 3.041156 287A 3.156462 288A 3.161027 289A 3.196603 290A 3.207298 291A 3.319842 292A 3.338444 293A 3.353092 294A 3.375271 295A 3.387791 296A 3.395925 297A 3.409053 298A 3.429686 299A 3.438977 300A 3.458227 301A 3.487430 302A 3.538066 303A 3.550672 304A 3.558083 305A 3.595583 306A 3.611122 307A 3.641041 308A 3.656571 309A 3.663514 310A 3.668227 311A 3.676108 312A 3.689372 313A 3.703590 314A 3.717804 315A 3.725678 316A 3.731470 317A 3.784016 318A 3.811581 319A 3.830690 320A 3.851155 321A 3.878410 322A 3.893672 323A 3.920606 324A 3.932211 325A 3.950651 326A 3.956949 327A 3.969631 328A 3.978909 329A 3.980640 330A 3.985118 331A 3.998571 332A 4.027685 333A 4.053576 334A 4.074257 335A 4.081073 336A 4.091769 337A 4.100886 338A 4.114391 339A 4.120159 340A 4.138064 341A 4.148876 342A 4.152165 343A 4.164706 344A 4.174161 345A 4.197087 346A 4.205986 347A 4.219725 348A 4.229121 349A 4.238128 350A 4.248407 351A 4.290530 352A 4.312560 353A 4.327254 354A 4.417847 355A 4.420882 356A 4.428494 357A 4.435847 358A 4.466718 359A 4.468461 360A 4.476195 361A 4.477389 362A 4.511012 363A 4.525728 364A 4.561482 365A 4.570923 366A 4.608221 367A 4.608444 368A 4.652019 369A 4.663881 370A 4.677499 371A 4.716396 372A 4.729114 373A 4.754604 374A 4.784973 375A 4.808154 376A 4.831513 377A 4.838232 378A 4.841116 379A 4.858494 380A 4.860649 381A 4.889024 382A 4.907563 383A 4.947213 384A 4.955498 385A 4.960863 386A 5.003428 387A 5.044505 388A 5.060050 389A 5.089376 390A 5.106441 391A 5.128713 392A 5.184892 393A 5.187081 394A 5.223582 395A 5.229190 396A 5.263291 397A 5.301322 398A 5.314215 399A 5.323124 400A 5.356024 401A 5.371990 402A 5.380750 403A 5.386511 404A 5.392208 405A 5.413417 406A 5.417870 407A 5.460896 408A 5.468008 409A 5.475681 410A 5.497282 411A 5.505882 412A 5.574967 413A 5.593132 414A 5.622641 415A 5.641223 416A 5.674801 417A 5.755429 418A 5.765643 419A 5.797170 420A 5.903542 421A 5.960948 422A 5.990725 423A 6.014977 424A 6.016225 425A 6.027707 426A 6.032285 427A 6.141222 428A 6.145562 429A 6.158030 430A 6.196081 431A 6.264477 432A 6.270473 433A 6.299373 434A 6.302142 435A 6.477252 436A 6.681167 437A 6.685235 438A 6.733037 439A 6.746716 440A 6.754652 441A 6.784065 442A 6.789266 443A 6.802223 444A 7.057362 445A 7.063587 446A 7.125808 447A 7.200076 448A 7.361380 449A 7.469533 450A 7.472201 451A 7.616862 452A 7.737013 453A 7.759198 454A 7.762766 455A 7.827319 456A 8.009110 457A 8.119351 458A 8.149860 459A 8.155697 460A 8.370528 461A 10.250128 462A 10.349157 463A 10.450466 464A 10.677600 465A 10.678026 466A 11.121853 467A 11.163534 468A 11.531406 469A 12.547185 470A 13.143126 471A 13.143837 472A 13.511184 473A 13.540546 474A 14.198678 475A 14.717172 476A 14.726176 477A 15.324446 478A 16.385008 479A 17.403819 480A 18.065156 481A 19.978084 482A 52.427733 483A 76.593676 Final Occupation by Irrep: A DOCC [ 16 ] Energy converged. @DF-RHF Final Energy: -192.03570372627536 => Energetics <= Nuclear Repulsion Energy = 119.5672194482954040 One-Electron Energy = -497.2862664299780135 Two-Electron Energy = 185.6833432554072374 DFT Exchange-Correlation Energy = 0.0000000000000000 Empirical Dispersion Energy = 0.0000000000000000 PCM Polarization Energy = 0.0000000000000000 EFP Energy = 0.0000000000000000 Total Energy = -192.0357037262753579 Properties will be evaluated at 0.000000, 0.000000, 0.000000 Bohr Properties computed using the SCF density matrix Nuclear Dipole Moment: (a.u.) X: 93.5962 Y: -1.0288 Z: -0.0002 Electronic Dipole Moment: (a.u.) X: -92.2317 Y: 0.9998 Z: 0.0002 Dipole Moment: (a.u.) X: 1.3645 Y: -0.0290 Z: 0.0000 Total: 1.3648 Dipole Moment: (Debye) X: 3.4682 Y: -0.0737 Z: 0.0001 Total: 3.4689 *** tstop() called on cclearzn.chm.colostate.edu at Tue Jun 19 08:06:19 2018 Module time: user time = 76.30 seconds = 1.27 minutes system time = 0.86 seconds = 0.01 minutes total time = 77 seconds = 1.28 minutes Total time: user time = 41711.07 seconds = 695.18 minutes system time = 371.29 seconds = 6.19 minutes total time = 42100 seconds = 701.67 minutes //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>// // Monomer B HF // //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< Loading Basis Set <= Name: AUG-CC-PVTZ Role: ORBITAL Keyword: BASIS atoms 1, 3-4, 11 entry C line 221 file /home2/shreyac/psi4conda/share/psi4/basis/aug-cc-pvtz.gbs atoms 2 entry O line 313 file /home2/shreyac/psi4conda/share/psi4/basis/aug-cc-pvtz.gbs atoms 5-10, 12-14 entry H line 34 file /home2/shreyac/psi4conda/share/psi4/basis/aug-cc-pvtz.gbs atoms 15 entry F line 359 file /home2/shreyac/psi4conda/share/psi4/basis/aug-cc-pvtz.gbs --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, and Andy Simmonett RHF Reference 1 Threads, 22888 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Angstrom), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- C(Gh) 1.365466411403 -0.030040334686 0.000112337776 12.000000000000 O(Gh) 0.146882791403 -0.011177644686 0.000072127776 15.994914619560 C(Gh) 2.183631871403 -1.297645124686 -0.000057112224 12.000000000000 C(Gh) 2.139893841403 1.264749105314 -0.000052122224 12.000000000000 H(Gh) 2.830620251403 -1.320915204686 0.877681867776 1.007825032070 H(Gh) 1.528885801403 -2.163636744686 -0.001075712224 1.007825032070 H(Gh) 2.831821051403 -1.319805654686 -0.876964132224 1.007825032070 H(Gh) 2.785711181403 1.310083755314 0.877685907776 1.007825032070 H(Gh) 2.786949891403 1.309021125314 -0.876960092224 1.007825032070 H(Gh) 1.455975011403 2.107890745314 -0.001068402224 1.007825032070 C -3.241151658597 0.041265515314 -0.000037692224 12.000000000000 H -3.575749658597 0.938557515314 -0.514863692224 1.007825032070 H -3.589607658597 0.046498515314 1.029858307776 1.007825032070 H -3.603358658597 -0.845080484686 -0.515142692224 1.007825032070 F -1.852877645169 0.019777031358 0.000006141031 18.998403224000 Running in c1 symmetry. Rotational constants: A = 0.27258 B = 0.04150 C = 0.03676 [cm^-1] Rotational constants: A = 8171.69178 B = 1244.11568 C = 1101.88921 [MHz] Nuclear repulsion = 37.307369615258040 Charge = 0 Multiplicity = 1 Electrons = 18 Nalpha = 9 Nbeta = 9 ==> 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 = 0.00e+00 ==> Primary Basis <== Basis Set: AUG-CC-PVTZ Blend: AUG-CC-PVTZ Number of shells: 165 Number of basis function: 483 Number of Cartesian functions: 555 Spherical Harmonics?: true Max angular momentum: 3 => Loading Basis Set <= Name: (AUG-CC-PVTZ AUX) Role: JKFIT Keyword: DF_BASIS_SCF atoms 1, 3-4, 11 entry C line 161 file /home2/shreyac/psi4conda/share/psi4/basis/aug-cc-pvtz-jkfit.gbs atoms 2 entry O line 285 file /home2/shreyac/psi4conda/share/psi4/basis/aug-cc-pvtz-jkfit.gbs atoms 5-10, 12-14 entry H line 69 file /home2/shreyac/psi4conda/share/psi4/basis/aug-cc-pvtz-jkfit.gbs atoms 15 entry F line 347 file /home2/shreyac/psi4conda/share/psi4/basis/aug-cc-pvtz-jkfit.gbs ==> Pre-Iterations <== ------------------------------------------------------- Irrep Nso Nmo Nalpha Nbeta Ndocc Nsocc ------------------------------------------------------- A 483 483 0 0 0 0 ------------------------------------------------------- Total 483 483 9 9 9 0 ------------------------------------------------------- ==> Integral Setup <== ==> DFJK: Density-Fitted J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: No OpenMP threads: 1 Integrals threads: 1 Memory (MB): 17166 Algorithm: Core Integral Cache: LOAD Schwarz Cutoff: 1E-12 Fitting Condition: 1E-12 => Auxiliary Basis Set <= Basis Set: (AUG-CC-PVTZ AUX) Blend: AUG-CC-PVTZ-JKFIT Number of shells: 306 Number of basis function: 1038 Number of Cartesian functions: 1281 Spherical Harmonics?: true Max angular momentum: 4 Minimum eigenvalue in the overlap matrix is 1.6585497479E-05. 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 0: -139.35284724260131 -1.39353e+02 4.62199e-03 @DF-RHF iter 1: -139.00737499467226 3.45472e-01 8.80386e-04 @DF-RHF iter 2: -139.07115952947635 -6.37845e-02 6.10417e-04 DIIS @DF-RHF iter 3: -139.09527150084645 -2.41120e-02 9.40366e-05 DIIS @DF-RHF iter 4: -139.09727792354639 -2.00642e-03 2.47722e-05 DIIS @DF-RHF iter 5: -139.09743669049737 -1.58767e-04 6.83068e-06 DIIS @DF-RHF iter 6: -139.09744760664651 -1.09161e-05 1.96244e-06 DIIS @DF-RHF iter 7: -139.09744835284945 -7.46203e-07 3.57603e-07 DIIS @DF-RHF iter 8: -139.09744838552959 -3.26801e-08 7.17858e-08 DIIS @DF-RHF iter 9: -139.09744838697151 -1.44192e-09 1.39582e-08 DIIS @DF-RHF iter 10: -139.09744838702863 -5.71276e-11 3.78699e-09 DIIS ==> Post-Iterations <== Orbital Energies (a.u.) ----------------------- Doubly Occupied: 1A -26.277566 2A -11.306102 3A -1.584538 4A -0.955852 5A -0.694351 6A -0.694346 7A -0.672292 8A -0.532247 9A -0.532244 Virtual: 10A 0.024591 11A 0.032071 12A 0.036168 13A 0.042425 14A 0.050867 15A 0.052470 16A 0.054921 17A 0.068287 18A 0.074265 19A 0.079129 20A 0.094915 21A 0.107609 22A 0.108516 23A 0.109103 24A 0.121647 25A 0.127360 26A 0.132105 27A 0.135029 28A 0.138245 29A 0.140586 30A 0.150632 31A 0.159307 32A 0.166069 33A 0.186088 34A 0.191822 35A 0.203720 36A 0.217097 37A 0.217567 38A 0.218875 39A 0.224322 40A 0.235991 41A 0.236369 42A 0.259475 43A 0.262432 44A 0.265060 45A 0.282746 46A 0.288731 47A 0.309990 48A 0.311097 49A 0.320928 50A 0.324626 51A 0.326168 52A 0.330527 53A 0.332299 54A 0.335755 55A 0.343024 56A 0.350021 57A 0.351895 58A 0.356653 59A 0.356922 60A 0.367622 61A 0.374462 62A 0.378940 63A 0.382707 64A 0.389071 65A 0.396335 66A 0.398739 67A 0.405298 68A 0.416572 69A 0.421276 70A 0.433845 71A 0.436377 72A 0.447685 73A 0.448736 74A 0.455167 75A 0.464009 76A 0.466897 77A 0.468082 78A 0.481315 79A 0.493592 80A 0.494617 81A 0.498254 82A 0.508098 83A 0.513217 84A 0.520237 85A 0.529701 86A 0.532321 87A 0.539185 88A 0.550026 89A 0.555812 90A 0.570605 91A 0.576180 92A 0.588819 93A 0.594721 94A 0.614018 95A 0.619986 96A 0.640334 97A 0.641547 98A 0.655356 99A 0.660715 100A 0.661088 101A 0.672311 102A 0.675713 103A 0.682149 104A 0.686275 105A 0.694490 106A 0.704211 107A 0.711651 108A 0.715418 109A 0.739204 110A 0.749508 111A 0.769225 112A 0.798271 113A 0.812297 114A 0.814485 115A 0.836015 116A 0.847218 117A 0.864369 118A 0.884176 119A 0.907510 120A 0.913900 121A 0.937600 122A 0.939861 123A 0.946646 124A 0.950512 125A 0.954656 126A 0.967505 127A 0.969685 128A 0.994904 129A 0.997493 130A 1.003603 131A 1.011416 132A 1.017445 133A 1.027151 134A 1.029570 135A 1.035652 136A 1.036427 137A 1.047906 138A 1.054716 139A 1.062116 140A 1.065028 141A 1.066025 142A 1.080401 143A 1.080840 144A 1.086599 145A 1.091505 146A 1.100792 147A 1.101782 148A 1.116495 149A 1.117194 150A 1.127480 151A 1.136892 152A 1.141806 153A 1.152574 154A 1.160609 155A 1.171336 156A 1.175788 157A 1.176759 158A 1.182283 159A 1.193520 160A 1.202709 161A 1.211122 162A 1.217256 163A 1.232881 164A 1.241829 165A 1.248797 166A 1.255147 167A 1.255682 168A 1.265346 169A 1.275013 170A 1.280550 171A 1.282765 172A 1.298483 173A 1.313235 174A 1.327470 175A 1.331714 176A 1.333480 177A 1.350653 178A 1.354109 179A 1.355867 180A 1.373066 181A 1.384801 182A 1.393455 183A 1.397069 184A 1.426406 185A 1.431580 186A 1.446645 187A 1.460921 188A 1.490135 189A 1.500847 190A 1.526440 191A 1.539922 192A 1.540448 193A 1.555511 194A 1.579171 195A 1.581949 196A 1.587335 197A 1.595839 198A 1.605912 199A 1.611017 200A 1.625312 201A 1.628482 202A 1.656365 203A 1.656935 204A 1.665220 205A 1.676884 206A 1.694235 207A 1.732853 208A 1.733960 209A 1.742603 210A 1.753853 211A 1.778054 212A 1.783938 213A 1.803058 214A 1.829849 215A 1.839547 216A 1.849638 217A 1.857192 218A 1.898608 219A 1.904351 220A 1.906400 221A 1.924564 222A 1.939494 223A 1.940799 224A 1.950464 225A 1.966264 226A 2.017759 227A 2.019954 228A 2.024018 229A 2.034657 230A 2.067065 231A 2.074395 232A 2.079218 233A 2.087256 234A 2.108320 235A 2.112811 236A 2.117875 237A 2.123868 238A 2.127122 239A 2.149759 240A 2.155901 241A 2.169561 242A 2.173619 243A 2.210500 244A 2.215946 245A 2.241662 246A 2.248410 247A 2.262988 248A 2.276232 249A 2.317053 250A 2.365551 251A 2.391874 252A 2.399382 253A 2.406846 254A 2.412092 255A 2.448057 256A 2.482499 257A 2.512666 258A 2.513951 259A 2.516824 260A 2.580137 261A 2.606537 262A 2.617808 263A 2.662676 264A 2.675945 265A 2.692448 266A 2.705433 267A 2.718108 268A 2.727107 269A 2.741555 270A 2.754374 271A 2.809807 272A 2.814424 273A 2.825283 274A 2.890558 275A 2.904828 276A 2.913169 277A 2.939692 278A 2.983377 279A 2.991516 280A 2.992205 281A 3.030059 282A 3.077543 283A 3.141121 284A 3.162427 285A 3.181209 286A 3.185944 287A 3.208650 288A 3.214389 289A 3.264213 290A 3.327173 291A 3.340190 292A 3.381811 293A 3.394941 294A 3.414426 295A 3.436019 296A 3.511208 297A 3.515864 298A 3.543207 299A 3.588537 300A 3.606019 301A 3.618740 302A 3.626864 303A 3.666560 304A 3.711932 305A 3.779239 306A 3.841861 307A 3.844268 308A 3.868214 309A 3.884408 310A 3.884914 311A 3.952728 312A 3.978628 313A 4.019833 314A 4.039552 315A 4.050219 316A 4.061364 317A 4.066512 318A 4.121872 319A 4.129009 320A 4.140976 321A 4.155988 322A 4.195622 323A 4.202627 324A 4.209275 325A 4.232646 326A 4.239225 327A 4.253637 328A 4.256854 329A 4.258114 330A 4.265471 331A 4.322975 332A 4.329757 333A 4.349383 334A 4.356325 335A 4.366714 336A 4.392853 337A 4.439864 338A 4.457108 339A 4.477631 340A 4.492239 341A 4.513948 342A 4.520117 343A 4.543758 344A 4.563110 345A 4.575260 346A 4.604856 347A 4.612550 348A 4.613827 349A 4.624321 350A 4.691433 351A 4.708561 352A 4.718960 353A 4.752507 354A 4.766770 355A 4.775751 356A 4.780147 357A 4.784859 358A 4.792280 359A 4.820998 360A 4.823140 361A 4.862657 362A 4.880781 363A 4.898274 364A 4.909278 365A 4.927894 366A 4.931186 367A 4.934600 368A 4.949562 369A 5.006683 370A 5.014814 371A 5.031251 372A 5.058202 373A 5.090089 374A 5.128631 375A 5.140971 376A 5.149489 377A 5.156801 378A 5.182975 379A 5.205785 380A 5.210005 381A 5.273554 382A 5.307274 383A 5.308345 384A 5.369605 385A 5.392184 386A 5.406314 387A 5.430465 388A 5.464551 389A 5.492177 390A 5.534521 391A 5.540712 392A 5.542558 393A 5.554323 394A 5.582368 395A 5.646315 396A 5.646502 397A 5.655977 398A 5.656568 399A 5.661630 400A 5.706265 401A 5.735354 402A 5.751384 403A 5.752511 404A 5.766368 405A 5.779060 406A 5.786553 407A 5.793264 408A 5.937854 409A 5.967243 410A 5.990579 411A 6.006190 412A 6.042922 413A 6.144185 414A 6.145303 415A 6.227056 416A 6.231900 417A 6.239884 418A 6.269922 419A 6.321470 420A 6.336621 421A 6.449284 422A 6.476537 423A 6.566057 424A 6.568631 425A 6.603740 426A 6.711587 427A 6.807344 428A 6.859294 429A 6.992329 430A 7.032916 431A 7.203965 432A 7.229746 433A 7.264473 434A 7.383390 435A 7.609341 436A 7.652212 437A 7.807544 438A 7.826517 439A 7.856788 440A 7.863166 441A 7.869923 442A 7.882365 443A 8.041128 444A 8.046683 445A 8.209803 446A 8.218979 447A 8.278626 448A 8.388125 449A 8.388704 450A 8.494510 451A 8.567435 452A 8.977366 453A 8.991915 454A 9.000773 455A 9.260488 456A 9.277406 457A 9.293960 458A 9.487427 459A 9.490132 460A 9.661375 461A 9.718524 462A 9.880753 463A 9.925036 464A 9.954133 465A 10.052114 466A 10.060789 467A 10.137717 468A 10.260007 469A 10.378013 470A 10.393127 471A 10.505575 472A 10.622760 473A 10.999417 474A 12.109079 475A 12.734863 476A 12.909476 477A 14.287807 478A 15.976001 479A 17.585358 480A 50.872862 481A 52.251276 482A 55.729528 483A 68.225282 Final Occupation by Irrep: A DOCC [ 9 ] Energy converged. @DF-RHF Final Energy: -139.09744838702863 => Energetics <= Nuclear Repulsion Energy = 37.3073696152580396 One-Electron Energy = -266.3105607965959507 Two-Electron Energy = 89.9057427943092762 DFT Exchange-Correlation Energy = 0.0000000000000000 Empirical Dispersion Energy = 0.0000000000000000 PCM Polarization Energy = 0.0000000000000000 EFP Energy = 0.0000000000000000 Total Energy = -139.0974483870286349 Properties will be evaluated at 0.000000, 0.000000, 0.000000 Bohr Properties computed using the SCF density matrix Nuclear Dipole Moment: (a.u.) X: -88.6121 Y: 1.0688 Z: -0.0006 Electronic Dipole Moment: (a.u.) X: 87.7968 Y: -1.0561 Z: 0.0006 Dipole Moment: (a.u.) X: -0.8154 Y: 0.0126 Z: -0.0000 Total: 0.8155 Dipole Moment: (Debye) X: -2.0724 Y: 0.0321 Z: -0.0001 Total: 2.0727 *** tstop() called on cclearzn.chm.colostate.edu at Tue Jun 19 08:07:23 2018 Module time: user time = 62.44 seconds = 1.04 minutes system time = 0.68 seconds = 0.01 minutes total time = 64 seconds = 1.07 minutes Total time: user time = 41773.51 seconds = 696.23 minutes system time = 372.03 seconds = 6.20 minutes total time = 42164 seconds = 702.73 minutes => Loading Basis Set <= Name: (AUG-CC-PVTZ AUX) Role: RIFIT Keyword: DF_BASIS_SAPT atoms 1, 3-4, 11 entry C line 147 file /home2/shreyac/psi4conda/share/psi4/basis/aug-cc-pvtz-ri.gbs atoms 2 entry O line 263 file /home2/shreyac/psi4conda/share/psi4/basis/aug-cc-pvtz-ri.gbs atoms 5-10, 12-14 entry H line 29 file /home2/shreyac/psi4conda/share/psi4/basis/aug-cc-pvtz-ri.gbs atoms 15 entry F line 321 file /home2/shreyac/psi4conda/share/psi4/basis/aug-cc-pvtz-ri.gbs //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>// // SAPT2+3 // //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>// // Dimer HF // //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< Loading Basis Set <= Name: AUG-CC-PVTZ Role: ORBITAL Keyword: BASIS atoms 1, 3-4, 11 entry C line 221 file /home2/shreyac/psi4conda/share/psi4/basis/aug-cc-pvtz.gbs atoms 2 entry O line 313 file /home2/shreyac/psi4conda/share/psi4/basis/aug-cc-pvtz.gbs atoms 5-10, 12-14 entry H line 34 file /home2/shreyac/psi4conda/share/psi4/basis/aug-cc-pvtz.gbs atoms 15 entry F line 359 file /home2/shreyac/psi4conda/share/psi4/basis/aug-cc-pvtz.gbs --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, and Andy Simmonett RHF Reference 1 Threads, 22888 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Angstrom), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- C 1.365466411403 -0.030040334686 0.000112337776 12.000000000000 O 0.146882791403 -0.011177644686 0.000072127776 15.994914619560 C 2.183631871403 -1.297645124686 -0.000057112224 12.000000000000 C 2.139893841403 1.264749105314 -0.000052122224 12.000000000000 H 2.830620251403 -1.320915204686 0.877681867776 1.007825032070 H 1.528885801403 -2.163636744686 -0.001075712224 1.007825032070 H 2.831821051403 -1.319805654686 -0.876964132224 1.007825032070 H 2.785711181403 1.310083755314 0.877685907776 1.007825032070 H 2.786949891403 1.309021125314 -0.876960092224 1.007825032070 H 1.455975011403 2.107890745314 -0.001068402224 1.007825032070 C -3.241151658597 0.041265515314 -0.000037692224 12.000000000000 H -3.575749658597 0.938557515314 -0.514863692224 1.007825032070 H -3.589607658597 0.046498515314 1.029858307776 1.007825032070 H -3.603358658597 -0.845080484686 -0.515142692224 1.007825032070 F -1.852877645169 0.019777031358 0.000006141031 18.998403224000 Running in c1 symmetry. Rotational constants: A = 0.27258 B = 0.04150 C = 0.03676 [cm^-1] Rotational constants: A = 8171.69178 B = 1244.11568 C = 1101.88921 [MHz] Nuclear repulsion = 236.250112684936255 Charge = 0 Multiplicity = 1 Electrons = 50 Nalpha = 25 Nbeta = 25 ==> 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 = 0.00e+00 ==> Primary Basis <== Basis Set: AUG-CC-PVTZ Blend: AUG-CC-PVTZ Number of shells: 165 Number of basis function: 483 Number of Cartesian functions: 555 Spherical Harmonics?: true Max angular momentum: 3 => Loading Basis Set <= Name: (AUG-CC-PVTZ AUX) Role: JKFIT Keyword: DF_BASIS_SCF atoms 1, 3-4, 11 entry C line 161 file /home2/shreyac/psi4conda/share/psi4/basis/aug-cc-pvtz-jkfit.gbs atoms 2 entry O line 285 file /home2/shreyac/psi4conda/share/psi4/basis/aug-cc-pvtz-jkfit.gbs atoms 5-10, 12-14 entry H line 69 file /home2/shreyac/psi4conda/share/psi4/basis/aug-cc-pvtz-jkfit.gbs atoms 15 entry F line 347 file /home2/shreyac/psi4conda/share/psi4/basis/aug-cc-pvtz-jkfit.gbs ==> Pre-Iterations <== ------------------------------------------------------- Irrep Nso Nmo Nalpha Nbeta Ndocc Nsocc ------------------------------------------------------- A 483 483 0 0 0 0 ------------------------------------------------------- Total 483 483 25 25 25 0 ------------------------------------------------------- ==> Integral Setup <== ==> DFJK: Density-Fitted J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: No OpenMP threads: 1 Integrals threads: 1 Memory (MB): 17166 Algorithm: Core Integral Cache: SAVE Schwarz Cutoff: 1E-12 Fitting Condition: 1E-12 => Auxiliary Basis Set <= Basis Set: (AUG-CC-PVTZ AUX) Blend: AUG-CC-PVTZ-JKFIT Number of shells: 306 Number of basis function: 1038 Number of Cartesian functions: 1281 Spherical Harmonics?: true Max angular momentum: 4 Minimum eigenvalue in the overlap matrix is 1.6585497479E-05. 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 0: -333.20644094482236 -3.33206e+02 9.26211e-03 @DF-RHF iter 1: -330.86046886528004 2.34597e+00 1.26860e-03 @DF-RHF iter 2: -331.01159776555062 -1.51129e-01 9.68682e-04 DIIS @DF-RHF iter 3: -331.08567349363511 -7.40757e-02 1.83729e-04 DIIS @DF-RHF iter 4: -331.09463674832875 -8.96325e-03 8.73955e-05 DIIS @DF-RHF iter 5: -331.09646120146192 -1.82445e-03 3.48425e-05 DIIS @DF-RHF iter 6: -331.09688151044509 -4.20309e-04 1.47498e-05 DIIS @DF-RHF iter 7: -331.09693291515475 -5.14047e-05 4.45335e-06 DIIS @DF-RHF iter 8: -331.09693856003025 -5.64488e-06 1.10967e-06 DIIS @DF-RHF iter 9: -331.09693889630995 -3.36280e-07 2.96101e-07 DIIS @DF-RHF iter 10: -331.09693893012400 -3.38140e-08 1.26217e-07 DIIS @DF-RHF iter 11: -331.09693893827688 -8.15288e-09 6.33537e-08 DIIS @DF-RHF iter 12: -331.09693894119084 -2.91396e-09 2.73198e-08 DIIS @DF-RHF iter 13: -331.09693894181868 -6.27836e-10 7.84817e-09 DIIS ==> Post-Iterations <== Orbital Energies (a.u.) ----------------------- Doubly Occupied: 1A -26.238127 2A -20.521014 3A -11.313452 4A -11.278816 5A -11.226568 6A -11.222460 7A -1.552061 8A -1.363291 9A -1.034055 10A -0.958211 11A -0.932508 12A -0.739578 13A -0.664550 14A -0.663766 15A -0.663729 16A -0.629764 17A -0.613568 18A -0.593713 19A -0.551472 20A -0.532419 21A -0.527977 22A -0.506230 23A -0.504495 24A -0.465744 25A -0.396817 Virtual: 26A 0.028883 27A 0.037220 28A 0.038308 29A 0.042127 30A 0.054144 31A 0.055299 32A 0.057075 33A 0.064249 34A 0.074475 35A 0.082966 36A 0.107364 37A 0.115782 38A 0.124054 39A 0.127555 40A 0.128492 41A 0.134105 42A 0.137359 43A 0.139047 44A 0.142873 45A 0.143801 46A 0.154315 47A 0.164275 48A 0.167958 49A 0.171813 50A 0.183619 51A 0.200145 52A 0.205343 53A 0.225358 54A 0.229917 55A 0.230988 56A 0.237908 57A 0.252380 58A 0.254296 59A 0.265877 60A 0.286059 61A 0.286936 62A 0.299387 63A 0.304338 64A 0.309533 65A 0.314976 66A 0.328337 67A 0.340213 68A 0.341119 69A 0.347447 70A 0.351191 71A 0.352825 72A 0.355553 73A 0.359409 74A 0.361099 75A 0.363848 76A 0.364542 77A 0.368970 78A 0.369794 79A 0.375652 80A 0.383977 81A 0.398398 82A 0.404090 83A 0.405370 84A 0.410559 85A 0.427142 86A 0.428512 87A 0.432205 88A 0.434801 89A 0.437973 90A 0.448820 91A 0.450439 92A 0.458249 93A 0.473217 94A 0.473787 95A 0.483520 96A 0.485330 97A 0.486551 98A 0.492247 99A 0.497298 100A 0.501450 101A 0.510142 102A 0.534743 103A 0.537034 104A 0.547830 105A 0.553790 106A 0.555284 107A 0.566925 108A 0.576298 109A 0.577827 110A 0.604944 111A 0.606056 112A 0.611485 113A 0.626925 114A 0.634583 115A 0.640417 116A 0.659301 117A 0.665379 118A 0.667826 119A 0.695402 120A 0.702215 121A 0.721980 122A 0.747418 123A 0.773388 124A 0.775470 125A 0.783447 126A 0.785195 127A 0.801347 128A 0.806195 129A 0.827880 130A 0.834059 131A 0.835098 132A 0.843826 133A 0.845547 134A 0.853575 135A 0.860022 136A 0.860602 137A 0.872476 138A 0.887047 139A 0.901535 140A 0.904542 141A 0.907710 142A 0.914395 143A 0.921386 144A 0.938667 145A 0.940209 146A 0.942813 147A 0.952362 148A 0.963289 149A 0.965922 150A 0.968141 151A 0.969358 152A 0.981453 153A 0.989766 154A 1.001685 155A 1.010311 156A 1.021065 157A 1.037496 158A 1.040330 159A 1.049862 160A 1.054037 161A 1.066097 162A 1.068737 163A 1.074694 164A 1.080183 165A 1.083911 166A 1.086509 167A 1.096447 168A 1.109293 169A 1.115182 170A 1.119941 171A 1.130521 172A 1.133601 173A 1.140860 174A 1.146010 175A 1.155545 176A 1.173940 177A 1.191315 178A 1.195017 179A 1.195344 180A 1.212681 181A 1.213050 182A 1.215518 183A 1.221514 184A 1.233186 185A 1.245251 186A 1.247399 187A 1.259212 188A 1.267173 189A 1.277408 190A 1.280618 191A 1.284018 192A 1.291501 193A 1.312764 194A 1.346963 195A 1.350965 196A 1.367230 197A 1.380429 198A 1.402202 199A 1.416347 200A 1.429226 201A 1.445837 202A 1.463942 203A 1.482280 204A 1.491544 205A 1.501811 206A 1.530237 207A 1.537977 208A 1.541260 209A 1.554184 210A 1.564138 211A 1.575047 212A 1.587593 213A 1.600560 214A 1.608443 215A 1.614647 216A 1.616544 217A 1.639880 218A 1.651929 219A 1.660725 220A 1.670895 221A 1.674329 222A 1.676543 223A 1.681961 224A 1.693257 225A 1.697239 226A 1.700542 227A 1.716003 228A 1.728069 229A 1.734745 230A 1.742610 231A 1.764276 232A 1.781067 233A 1.804198 234A 1.815019 235A 1.817891 236A 1.824351 237A 1.839966 238A 1.842641 239A 1.852061 240A 1.878086 241A 1.880226 242A 1.886230 243A 1.907951 244A 1.916318 245A 1.927392 246A 1.936113 247A 1.942156 248A 1.964669 249A 1.981572 250A 1.997490 251A 2.024416 252A 2.026300 253A 2.053897 254A 2.065591 255A 2.082511 256A 2.100953 257A 2.119471 258A 2.139373 259A 2.158404 260A 2.176931 261A 2.191605 262A 2.206929 263A 2.209078 264A 2.218235 265A 2.221291 266A 2.241994 267A 2.261912 268A 2.266788 269A 2.275810 270A 2.300084 271A 2.330211 272A 2.373075 273A 2.392716 274A 2.427362 275A 2.436964 276A 2.492626 277A 2.513926 278A 2.531106 279A 2.590322 280A 2.638224 281A 2.671945 282A 2.700847 283A 2.709431 284A 2.745622 285A 2.757610 286A 2.812290 287A 2.852033 288A 2.971267 289A 2.982088 290A 2.992880 291A 3.006140 292A 3.014828 293A 3.032030 294A 3.037005 295A 3.158657 296A 3.161995 297A 3.169912 298A 3.186324 299A 3.204747 300A 3.208809 301A 3.236120 302A 3.238874 303A 3.239975 304A 3.332084 305A 3.349680 306A 3.395837 307A 3.402867 308A 3.408140 309A 3.414081 310A 3.427710 311A 3.453161 312A 3.467590 313A 3.493286 314A 3.498403 315A 3.511018 316A 3.540950 317A 3.565159 318A 3.566031 319A 3.570607 320A 3.599384 321A 3.611901 322A 3.623009 323A 3.627716 324A 3.659757 325A 3.670251 326A 3.671383 327A 3.679940 328A 3.683785 329A 3.708984 330A 3.720141 331A 3.732117 332A 3.744006 333A 3.764076 334A 3.796376 335A 3.826677 336A 3.839164 337A 3.846994 338A 3.886183 339A 3.897245 340A 3.902972 341A 3.917408 342A 3.940415 343A 3.950444 344A 3.965563 345A 3.978992 346A 3.993855 347A 4.001793 348A 4.006055 349A 4.041917 350A 4.047035 351A 4.052448 352A 4.061393 353A 4.085755 354A 4.120207 355A 4.129134 356A 4.138006 357A 4.147637 358A 4.160214 359A 4.175269 360A 4.212165 361A 4.228153 362A 4.235671 363A 4.239149 364A 4.242425 365A 4.258505 366A 4.306835 367A 4.307035 368A 4.401507 369A 4.412431 370A 4.420793 371A 4.440079 372A 4.471894 373A 4.479989 374A 4.485247 375A 4.490625 376A 4.514924 377A 4.538697 378A 4.591010 379A 4.593090 380A 4.661290 381A 4.677098 382A 4.700144 383A 4.738618 384A 4.759492 385A 4.766916 386A 4.773921 387A 4.791596 388A 4.804252 389A 4.822328 390A 4.826003 391A 4.852490 392A 4.864045 393A 4.888174 394A 4.900763 395A 4.920665 396A 4.949747 397A 4.953918 398A 4.966238 399A 4.977802 400A 5.011036 401A 5.045804 402A 5.063892 403A 5.074364 404A 5.110860 405A 5.152880 406A 5.196010 407A 5.200441 408A 5.214348 409A 5.224804 410A 5.239223 411A 5.261578 412A 5.328076 413A 5.331688 414A 5.343032 415A 5.384814 416A 5.398615 417A 5.407352 418A 5.424336 419A 5.470311 420A 5.480405 421A 5.597802 422A 5.632663 423A 5.650006 424A 5.670679 425A 5.676686 426A 5.682598 427A 5.691515 428A 5.760627 429A 5.763024 430A 5.789320 431A 5.812944 432A 5.828745 433A 5.836064 434A 5.932649 435A 5.980479 436A 6.028376 437A 6.045216 438A 6.074050 439A 6.149084 440A 6.151649 441A 6.165191 442A 6.173773 443A 6.177331 444A 6.201622 445A 6.281418 446A 6.492869 447A 6.588826 448A 6.590904 449A 6.695237 450A 6.699899 451A 6.744287 452A 6.759614 453A 6.769303 454A 6.807702 455A 7.078736 456A 7.129452 457A 7.284428 458A 7.368055 459A 7.488949 460A 7.493856 461A 7.623653 462A 7.764499 463A 8.014290 464A 8.030127 465A 8.168418 466A 9.013367 467A 9.027633 468A 9.305720 469A 9.305919 470A 9.525954 471A 9.526965 472A 9.680751 473A 9.734263 474A 9.956897 475A 9.976271 476A 10.164142 477A 10.430763 478A 15.309349 479A 15.966110 480A 17.413404 481A 17.593225 482A 18.095420 483A 19.987360 Final Occupation by Irrep: A DOCC [ 25 ] Energy converged. @DF-RHF Final Energy: -331.09693894181868 => Energetics <= Nuclear Repulsion Energy = 236.2501126849362549 One-Electron Energy = -923.3053301068055134 Two-Electron Energy = 355.9582784800505237 DFT Exchange-Correlation Energy = 0.0000000000000000 Empirical Dispersion Energy = 0.0000000000000000 PCM Polarization Energy = 0.0000000000000000 EFP Energy = 0.0000000000000000 Total Energy = -331.0969389418186779 Properties will be evaluated at 0.000000, 0.000000, 0.000000 Bohr Properties computed using the SCF density matrix Nuclear Dipole Moment: (a.u.) X: 4.9841 Y: 0.0400 Z: -0.0008 Electronic Dipole Moment: (a.u.) X: -4.4466 Y: -0.0583 Z: 0.0011 Dipole Moment: (a.u.) X: 0.5375 Y: -0.0183 Z: 0.0003 Total: 0.5378 Dipole Moment: (Debye) X: 1.3661 Y: -0.0466 Z: 0.0006 Total: 1.3669 *** tstop() called on cclearzn.chm.colostate.edu at Tue Jun 19 10:59:41 2018 Module time: user time = 108.60 seconds = 1.81 minutes system time = 1.42 seconds = 0.02 minutes total time = 110 seconds = 1.83 minutes Total time: user time = 52017.50 seconds = 866.96 minutes system time = 462.82 seconds = 7.71 minutes total time = 52502 seconds = 875.03 minutes //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>// // Monomer A HF // //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< Loading Basis Set <= Name: AUG-CC-PVTZ Role: ORBITAL Keyword: BASIS atoms 1, 3-4, 11 entry C line 221 file /home2/shreyac/psi4conda/share/psi4/basis/aug-cc-pvtz.gbs atoms 2 entry O line 313 file /home2/shreyac/psi4conda/share/psi4/basis/aug-cc-pvtz.gbs atoms 5-10, 12-14 entry H line 34 file /home2/shreyac/psi4conda/share/psi4/basis/aug-cc-pvtz.gbs atoms 15 entry F line 359 file /home2/shreyac/psi4conda/share/psi4/basis/aug-cc-pvtz.gbs --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, and Andy Simmonett RHF Reference 1 Threads, 22888 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Angstrom), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- C 1.365466411403 -0.030040334686 0.000112337776 12.000000000000 O 0.146882791403 -0.011177644686 0.000072127776 15.994914619560 C 2.183631871403 -1.297645124686 -0.000057112224 12.000000000000 C 2.139893841403 1.264749105314 -0.000052122224 12.000000000000 H 2.830620251403 -1.320915204686 0.877681867776 1.007825032070 H 1.528885801403 -2.163636744686 -0.001075712224 1.007825032070 H 2.831821051403 -1.319805654686 -0.876964132224 1.007825032070 H 2.785711181403 1.310083755314 0.877685907776 1.007825032070 H 2.786949891403 1.309021125314 -0.876960092224 1.007825032070 H 1.455975011403 2.107890745314 -0.001068402224 1.007825032070 C(Gh) -3.241151658597 0.041265515314 -0.000037692224 12.000000000000 H(Gh) -3.575749658597 0.938557515314 -0.514863692224 1.007825032070 H(Gh) -3.589607658597 0.046498515314 1.029858307776 1.007825032070 H(Gh) -3.603358658597 -0.845080484686 -0.515142692224 1.007825032070 F(Gh) -1.852877645169 0.019777031358 0.000006141031 18.998403224000 Running in c1 symmetry. Rotational constants: A = 0.27258 B = 0.04150 C = 0.03676 [cm^-1] Rotational constants: A = 8171.69178 B = 1244.11568 C = 1101.88921 [MHz] Nuclear repulsion = 119.567219448295404 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-08 Density threshold = 1.00e-08 Integral threshold = 0.00e+00 ==> Primary Basis <== Basis Set: AUG-CC-PVTZ Blend: AUG-CC-PVTZ Number of shells: 165 Number of basis function: 483 Number of Cartesian functions: 555 Spherical Harmonics?: true Max angular momentum: 3 => Loading Basis Set <= Name: (AUG-CC-PVTZ AUX) Role: JKFIT Keyword: DF_BASIS_SCF atoms 1, 3-4, 11 entry C line 161 file /home2/shreyac/psi4conda/share/psi4/basis/aug-cc-pvtz-jkfit.gbs atoms 2 entry O line 285 file /home2/shreyac/psi4conda/share/psi4/basis/aug-cc-pvtz-jkfit.gbs atoms 5-10, 12-14 entry H line 69 file /home2/shreyac/psi4conda/share/psi4/basis/aug-cc-pvtz-jkfit.gbs atoms 15 entry F line 347 file /home2/shreyac/psi4conda/share/psi4/basis/aug-cc-pvtz-jkfit.gbs ==> Pre-Iterations <== ------------------------------------------------------- Irrep Nso Nmo Nalpha Nbeta Ndocc Nsocc ------------------------------------------------------- A 483 483 0 0 0 0 ------------------------------------------------------- Total 483 483 16 16 16 0 ------------------------------------------------------- ==> Integral Setup <== ==> DFJK: Density-Fitted J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: No OpenMP threads: 1 Integrals threads: 1 Memory (MB): 17166 Algorithm: Core Integral Cache: LOAD Schwarz Cutoff: 1E-12 Fitting Condition: 1E-12 => Auxiliary Basis Set <= Basis Set: (AUG-CC-PVTZ AUX) Blend: AUG-CC-PVTZ-JKFIT Number of shells: 306 Number of basis function: 1038 Number of Cartesian functions: 1281 Spherical Harmonics?: true Max angular momentum: 4 Minimum eigenvalue in the overlap matrix is 1.6585497479E-05. 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 0: -193.64931509655148 -1.93649e+02 7.85270e-03 @DF-RHF iter 1: -191.86632640147906 1.78299e+00 1.03271e-03 @DF-RHF iter 2: -191.97261467321323 -1.06288e-01 8.23026e-04 DIIS @DF-RHF iter 3: -192.02681044581132 -5.41958e-02 1.47207e-04 DIIS @DF-RHF iter 4: -192.03393646160828 -7.12602e-03 7.31962e-05 DIIS @DF-RHF iter 5: -192.03537334161524 -1.43688e-03 2.98630e-05 DIIS @DF-RHF iter 6: -192.03568160713655 -3.08266e-04 8.13448e-06 DIIS @DF-RHF iter 7: -192.03570269605328 -2.10889e-05 1.72216e-06 DIIS @DF-RHF iter 8: -192.03570366123694 -9.65184e-07 3.53476e-07 DIIS @DF-RHF iter 9: -192.03570371002621 -4.87893e-08 1.37796e-07 DIIS @DF-RHF iter 10: -192.03570372104068 -1.10145e-08 7.42800e-08 DIIS @DF-RHF iter 11: -192.03570372577815 -4.73747e-09 2.49154e-08 DIIS @DF-RHF iter 12: -192.03570372627536 -4.97209e-10 3.88271e-09 DIIS ==> Post-Iterations <== Orbital Energies (a.u.) ----------------------- Doubly Occupied: 1A -20.545156 2A -11.333077 3A -11.237320 4A -11.233233 5A -1.381561 6A -1.045682 7A -0.969399 8A -0.742305 9A -0.644705 10A -0.637426 11A -0.625445 12A -0.562581 13A -0.561573 14A -0.538824 15A -0.486715 16A -0.414788 Virtual: 17A 0.024904 18A 0.035635 19A 0.036320 20A 0.038831 21A 0.054076 22A 0.055542 23A 0.056705 24A 0.061259 25A 0.074299 26A 0.080464 27A 0.106198 28A 0.111014 29A 0.116910 30A 0.120371 31A 0.122805 32A 0.124219 33A 0.127735 34A 0.133871 35A 0.136935 36A 0.140219 37A 0.149377 38A 0.159481 39A 0.161080 40A 0.162373 41A 0.177858 42A 0.193011 43A 0.201659 44A 0.223754 45A 0.231095 46A 0.238024 47A 0.242825 48A 0.244425 49A 0.254468 50A 0.260489 51A 0.278364 52A 0.284033 53A 0.293340 54A 0.300647 55A 0.307006 56A 0.307847 57A 0.321476 58A 0.323145 59A 0.328568 60A 0.336400 61A 0.337666 62A 0.343326 63A 0.351920 64A 0.353551 65A 0.355571 66A 0.358092 67A 0.362924 68A 0.363003 69A 0.370364 70A 0.371948 71A 0.379251 72A 0.382176 73A 0.396210 74A 0.405553 75A 0.410626 76A 0.419366 77A 0.423249 78A 0.431495 79A 0.437490 80A 0.443117 81A 0.444158 82A 0.454652 83A 0.459120 84A 0.466773 85A 0.470236 86A 0.477776 87A 0.478203 88A 0.487128 89A 0.487473 90A 0.491034 91A 0.496356 92A 0.503502 93A 0.520716 94A 0.526555 95A 0.543266 96A 0.556494 97A 0.568103 98A 0.569350 99A 0.587045 100A 0.593195 101A 0.602398 102A 0.603520 103A 0.610023 104A 0.625708 105A 0.629109 106A 0.634792 107A 0.655103 108A 0.659650 109A 0.666474 110A 0.689744 111A 0.695109 112A 0.697561 113A 0.711792 114A 0.741637 115A 0.765568 116A 0.765636 117A 0.776342 118A 0.779697 119A 0.794462 120A 0.824043 121A 0.835537 122A 0.836099 123A 0.843724 124A 0.851958 125A 0.857435 126A 0.876450 127A 0.883290 128A 0.894775 129A 0.899968 130A 0.902295 131A 0.911848 132A 0.927070 133A 0.929674 134A 0.934477 135A 0.940784 136A 0.945862 137A 0.955582 138A 0.957558 139A 0.960141 140A 0.971372 141A 0.987961 142A 0.991887 143A 1.008260 144A 1.013688 145A 1.029066 146A 1.032917 147A 1.036448 148A 1.045342 149A 1.060926 150A 1.064642 151A 1.071325 152A 1.082110 153A 1.084646 154A 1.090213 155A 1.096084 156A 1.101299 157A 1.108221 158A 1.110429 159A 1.121197 160A 1.128122 161A 1.128532 162A 1.135939 163A 1.148507 164A 1.155561 165A 1.156150 166A 1.162198 167A 1.165596 168A 1.175480 169A 1.187727 170A 1.196193 171A 1.206382 172A 1.214527 173A 1.221734 174A 1.233235 175A 1.239877 176A 1.245402 177A 1.253066 178A 1.267914 179A 1.272733 180A 1.282171 181A 1.301908 182A 1.305966 183A 1.314992 184A 1.327025 185A 1.345244 186A 1.366599 187A 1.375699 188A 1.379414 189A 1.389932 190A 1.412649 191A 1.423093 192A 1.425948 193A 1.430564 194A 1.433913 195A 1.454117 196A 1.469627 197A 1.475449 198A 1.477504 199A 1.507649 200A 1.515883 201A 1.527484 202A 1.535471 203A 1.550372 204A 1.558392 205A 1.570002 206A 1.580061 207A 1.592019 208A 1.607843 209A 1.649766 210A 1.655648 211A 1.656415 212A 1.673313 213A 1.681238 214A 1.698439 215A 1.704145 216A 1.722731 217A 1.733502 218A 1.740198 219A 1.761986 220A 1.781215 221A 1.791024 222A 1.800998 223A 1.805174 224A 1.806459 225A 1.831434 226A 1.834815 227A 1.841738 228A 1.874696 229A 1.881230 230A 1.883639 231A 1.899830 232A 1.904679 233A 1.908338 234A 1.914373 235A 1.952329 236A 1.974760 237A 1.976855 238A 1.986307 239A 2.023804 240A 2.028760 241A 2.033015 242A 2.067540 243A 2.070655 244A 2.082773 245A 2.090020 246A 2.095628 247A 2.114899 248A 2.128249 249A 2.145773 250A 2.174916 251A 2.188359 252A 2.200324 253A 2.207303 254A 2.221012 255A 2.228582 256A 2.244667 257A 2.252813 258A 2.262218 259A 2.285419 260A 2.310747 261A 2.318756 262A 2.363330 263A 2.378344 264A 2.386533 265A 2.419601 266A 2.470016 267A 2.476762 268A 2.487421 269A 2.507701 270A 2.521421 271A 2.533345 272A 2.635300 273A 2.659963 274A 2.695150 275A 2.699708 276A 2.723779 277A 2.731890 278A 2.750917 279A 2.773695 280A 2.815543 281A 2.850279 282A 2.965027 283A 2.998882 284A 3.004087 285A 3.021054 286A 3.041156 287A 3.156462 288A 3.161027 289A 3.196603 290A 3.207298 291A 3.319842 292A 3.338444 293A 3.353092 294A 3.375271 295A 3.387791 296A 3.395925 297A 3.409053 298A 3.429686 299A 3.438977 300A 3.458227 301A 3.487430 302A 3.538066 303A 3.550672 304A 3.558083 305A 3.595583 306A 3.611122 307A 3.641041 308A 3.656571 309A 3.663514 310A 3.668227 311A 3.676108 312A 3.689372 313A 3.703590 314A 3.717804 315A 3.725678 316A 3.731470 317A 3.784016 318A 3.811581 319A 3.830690 320A 3.851155 321A 3.878410 322A 3.893672 323A 3.920606 324A 3.932211 325A 3.950651 326A 3.956949 327A 3.969631 328A 3.978909 329A 3.980640 330A 3.985118 331A 3.998571 332A 4.027685 333A 4.053576 334A 4.074257 335A 4.081073 336A 4.091769 337A 4.100886 338A 4.114391 339A 4.120159 340A 4.138064 341A 4.148876 342A 4.152165 343A 4.164706 344A 4.174161 345A 4.197087 346A 4.205986 347A 4.219725 348A 4.229121 349A 4.238128 350A 4.248407 351A 4.290530 352A 4.312560 353A 4.327254 354A 4.417847 355A 4.420882 356A 4.428494 357A 4.435847 358A 4.466718 359A 4.468461 360A 4.476195 361A 4.477389 362A 4.511012 363A 4.525728 364A 4.561482 365A 4.570923 366A 4.608221 367A 4.608444 368A 4.652019 369A 4.663881 370A 4.677499 371A 4.716396 372A 4.729114 373A 4.754604 374A 4.784973 375A 4.808154 376A 4.831513 377A 4.838232 378A 4.841116 379A 4.858494 380A 4.860649 381A 4.889024 382A 4.907563 383A 4.947213 384A 4.955498 385A 4.960863 386A 5.003428 387A 5.044505 388A 5.060050 389A 5.089376 390A 5.106441 391A 5.128713 392A 5.184892 393A 5.187081 394A 5.223582 395A 5.229190 396A 5.263291 397A 5.301322 398A 5.314215 399A 5.323124 400A 5.356024 401A 5.371990 402A 5.380750 403A 5.386511 404A 5.392208 405A 5.413417 406A 5.417870 407A 5.460896 408A 5.468008 409A 5.475681 410A 5.497282 411A 5.505882 412A 5.574967 413A 5.593132 414A 5.622641 415A 5.641223 416A 5.674801 417A 5.755429 418A 5.765643 419A 5.797170 420A 5.903542 421A 5.960948 422A 5.990725 423A 6.014977 424A 6.016225 425A 6.027707 426A 6.032285 427A 6.141222 428A 6.145562 429A 6.158030 430A 6.196081 431A 6.264477 432A 6.270473 433A 6.299373 434A 6.302142 435A 6.477252 436A 6.681167 437A 6.685235 438A 6.733037 439A 6.746716 440A 6.754652 441A 6.784065 442A 6.789266 443A 6.802223 444A 7.057362 445A 7.063587 446A 7.125808 447A 7.200076 448A 7.361380 449A 7.469533 450A 7.472201 451A 7.616862 452A 7.737013 453A 7.759198 454A 7.762766 455A 7.827319 456A 8.009110 457A 8.119351 458A 8.149860 459A 8.155697 460A 8.370528 461A 10.250128 462A 10.349157 463A 10.450466 464A 10.677600 465A 10.678026 466A 11.121853 467A 11.163534 468A 11.531406 469A 12.547185 470A 13.143126 471A 13.143837 472A 13.511184 473A 13.540546 474A 14.198678 475A 14.717172 476A 14.726176 477A 15.324446 478A 16.385008 479A 17.403819 480A 18.065156 481A 19.978084 482A 52.427733 483A 76.593676 Final Occupation by Irrep: A DOCC [ 16 ] Energy converged. @DF-RHF Final Energy: -192.03570372627536 => Energetics <= Nuclear Repulsion Energy = 119.5672194482954040 One-Electron Energy = -497.2862664299780135 Two-Electron Energy = 185.6833432554072374 DFT Exchange-Correlation Energy = 0.0000000000000000 Empirical Dispersion Energy = 0.0000000000000000 PCM Polarization Energy = 0.0000000000000000 EFP Energy = 0.0000000000000000 Total Energy = -192.0357037262753579 Properties will be evaluated at 0.000000, 0.000000, 0.000000 Bohr Properties computed using the SCF density matrix Nuclear Dipole Moment: (a.u.) X: 93.5962 Y: -1.0288 Z: -0.0002 Electronic Dipole Moment: (a.u.) X: -92.2317 Y: 0.9998 Z: 0.0002 Dipole Moment: (a.u.) X: 1.3645 Y: -0.0290 Z: 0.0000 Total: 1.3648 Dipole Moment: (Debye) X: 3.4682 Y: -0.0737 Z: 0.0001 Total: 3.4689 *** tstop() called on cclearzn.chm.colostate.edu at Tue Jun 19 11:00:59 2018 Module time: user time = 76.48 seconds = 1.27 minutes system time = 0.83 seconds = 0.01 minutes total time = 78 seconds = 1.30 minutes Total time: user time = 52093.99 seconds = 868.23 minutes system time = 463.66 seconds = 7.73 minutes total time = 52580 seconds = 876.33 minutes //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>// // Monomer B HF // //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< Loading Basis Set <= Name: AUG-CC-PVTZ Role: ORBITAL Keyword: BASIS atoms 1, 3-4, 11 entry C line 221 file /home2/shreyac/psi4conda/share/psi4/basis/aug-cc-pvtz.gbs atoms 2 entry O line 313 file /home2/shreyac/psi4conda/share/psi4/basis/aug-cc-pvtz.gbs atoms 5-10, 12-14 entry H line 34 file /home2/shreyac/psi4conda/share/psi4/basis/aug-cc-pvtz.gbs atoms 15 entry F line 359 file /home2/shreyac/psi4conda/share/psi4/basis/aug-cc-pvtz.gbs --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, and Andy Simmonett RHF Reference 1 Threads, 22888 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Angstrom), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- C(Gh) 1.365466411403 -0.030040334686 0.000112337776 12.000000000000 O(Gh) 0.146882791403 -0.011177644686 0.000072127776 15.994914619560 C(Gh) 2.183631871403 -1.297645124686 -0.000057112224 12.000000000000 C(Gh) 2.139893841403 1.264749105314 -0.000052122224 12.000000000000 H(Gh) 2.830620251403 -1.320915204686 0.877681867776 1.007825032070 H(Gh) 1.528885801403 -2.163636744686 -0.001075712224 1.007825032070 H(Gh) 2.831821051403 -1.319805654686 -0.876964132224 1.007825032070 H(Gh) 2.785711181403 1.310083755314 0.877685907776 1.007825032070 H(Gh) 2.786949891403 1.309021125314 -0.876960092224 1.007825032070 H(Gh) 1.455975011403 2.107890745314 -0.001068402224 1.007825032070 C -3.241151658597 0.041265515314 -0.000037692224 12.000000000000 H -3.575749658597 0.938557515314 -0.514863692224 1.007825032070 H -3.589607658597 0.046498515314 1.029858307776 1.007825032070 H -3.603358658597 -0.845080484686 -0.515142692224 1.007825032070 F -1.852877645169 0.019777031358 0.000006141031 18.998403224000 Running in c1 symmetry. Rotational constants: A = 0.27258 B = 0.04150 C = 0.03676 [cm^-1] Rotational constants: A = 8171.69178 B = 1244.11568 C = 1101.88921 [MHz] Nuclear repulsion = 37.307369615258040 Charge = 0 Multiplicity = 1 Electrons = 18 Nalpha = 9 Nbeta = 9 ==> 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 = 0.00e+00 ==> Primary Basis <== Basis Set: AUG-CC-PVTZ Blend: AUG-CC-PVTZ Number of shells: 165 Number of basis function: 483 Number of Cartesian functions: 555 Spherical Harmonics?: true Max angular momentum: 3 => Loading Basis Set <= Name: (AUG-CC-PVTZ AUX) Role: JKFIT Keyword: DF_BASIS_SCF atoms 1, 3-4, 11 entry C line 161 file /home2/shreyac/psi4conda/share/psi4/basis/aug-cc-pvtz-jkfit.gbs atoms 2 entry O line 285 file /home2/shreyac/psi4conda/share/psi4/basis/aug-cc-pvtz-jkfit.gbs atoms 5-10, 12-14 entry H line 69 file /home2/shreyac/psi4conda/share/psi4/basis/aug-cc-pvtz-jkfit.gbs atoms 15 entry F line 347 file /home2/shreyac/psi4conda/share/psi4/basis/aug-cc-pvtz-jkfit.gbs ==> Pre-Iterations <== ------------------------------------------------------- Irrep Nso Nmo Nalpha Nbeta Ndocc Nsocc ------------------------------------------------------- A 483 483 0 0 0 0 ------------------------------------------------------- Total 483 483 9 9 9 0 ------------------------------------------------------- ==> Integral Setup <== ==> DFJK: Density-Fitted J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: No OpenMP threads: 1 Integrals threads: 1 Memory (MB): 17166 Algorithm: Core Integral Cache: LOAD Schwarz Cutoff: 1E-12 Fitting Condition: 1E-12 => Auxiliary Basis Set <= Basis Set: (AUG-CC-PVTZ AUX) Blend: AUG-CC-PVTZ-JKFIT Number of shells: 306 Number of basis function: 1038 Number of Cartesian functions: 1281 Spherical Harmonics?: true Max angular momentum: 4 Minimum eigenvalue in the overlap matrix is 1.6585497479E-05. 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 0: -139.35284724260131 -1.39353e+02 4.62199e-03 @DF-RHF iter 1: -139.00737499467226 3.45472e-01 8.80386e-04 @DF-RHF iter 2: -139.07115952947635 -6.37845e-02 6.10417e-04 DIIS @DF-RHF iter 3: -139.09527150084645 -2.41120e-02 9.40366e-05 DIIS @DF-RHF iter 4: -139.09727792354639 -2.00642e-03 2.47722e-05 DIIS @DF-RHF iter 5: -139.09743669049737 -1.58767e-04 6.83068e-06 DIIS @DF-RHF iter 6: -139.09744760664651 -1.09161e-05 1.96244e-06 DIIS @DF-RHF iter 7: -139.09744835284945 -7.46203e-07 3.57603e-07 DIIS @DF-RHF iter 8: -139.09744838552959 -3.26801e-08 7.17858e-08 DIIS @DF-RHF iter 9: -139.09744838697151 -1.44192e-09 1.39582e-08 DIIS @DF-RHF iter 10: -139.09744838702863 -5.71276e-11 3.78699e-09 DIIS ==> Post-Iterations <== Orbital Energies (a.u.) ----------------------- Doubly Occupied: 1A -26.277566 2A -11.306102 3A -1.584538 4A -0.955852 5A -0.694351 6A -0.694346 7A -0.672292 8A -0.532247 9A -0.532244 Virtual: 10A 0.024591 11A 0.032071 12A 0.036168 13A 0.042425 14A 0.050867 15A 0.052470 16A 0.054921 17A 0.068287 18A 0.074265 19A 0.079129 20A 0.094915 21A 0.107609 22A 0.108516 23A 0.109103 24A 0.121647 25A 0.127360 26A 0.132105 27A 0.135029 28A 0.138245 29A 0.140586 30A 0.150632 31A 0.159307 32A 0.166069 33A 0.186088 34A 0.191822 35A 0.203720 36A 0.217097 37A 0.217567 38A 0.218875 39A 0.224322 40A 0.235991 41A 0.236369 42A 0.259475 43A 0.262432 44A 0.265060 45A 0.282746 46A 0.288731 47A 0.309990 48A 0.311097 49A 0.320928 50A 0.324626 51A 0.326168 52A 0.330527 53A 0.332299 54A 0.335755 55A 0.343024 56A 0.350021 57A 0.351895 58A 0.356653 59A 0.356922 60A 0.367622 61A 0.374462 62A 0.378940 63A 0.382707 64A 0.389071 65A 0.396335 66A 0.398739 67A 0.405298 68A 0.416572 69A 0.421276 70A 0.433845 71A 0.436377 72A 0.447685 73A 0.448736 74A 0.455167 75A 0.464009 76A 0.466897 77A 0.468082 78A 0.481315 79A 0.493592 80A 0.494617 81A 0.498254 82A 0.508098 83A 0.513217 84A 0.520237 85A 0.529701 86A 0.532321 87A 0.539185 88A 0.550026 89A 0.555812 90A 0.570605 91A 0.576180 92A 0.588819 93A 0.594721 94A 0.614018 95A 0.619986 96A 0.640334 97A 0.641547 98A 0.655356 99A 0.660715 100A 0.661088 101A 0.672311 102A 0.675713 103A 0.682149 104A 0.686275 105A 0.694490 106A 0.704211 107A 0.711651 108A 0.715418 109A 0.739204 110A 0.749508 111A 0.769225 112A 0.798271 113A 0.812297 114A 0.814485 115A 0.836015 116A 0.847218 117A 0.864369 118A 0.884176 119A 0.907510 120A 0.913900 121A 0.937600 122A 0.939861 123A 0.946646 124A 0.950512 125A 0.954656 126A 0.967505 127A 0.969685 128A 0.994904 129A 0.997493 130A 1.003603 131A 1.011416 132A 1.017445 133A 1.027151 134A 1.029570 135A 1.035652 136A 1.036427 137A 1.047906 138A 1.054716 139A 1.062116 140A 1.065028 141A 1.066025 142A 1.080401 143A 1.080840 144A 1.086599 145A 1.091505 146A 1.100792 147A 1.101782 148A 1.116495 149A 1.117194 150A 1.127480 151A 1.136892 152A 1.141806 153A 1.152574 154A 1.160609 155A 1.171336 156A 1.175788 157A 1.176759 158A 1.182283 159A 1.193520 160A 1.202709 161A 1.211122 162A 1.217256 163A 1.232881 164A 1.241829 165A 1.248797 166A 1.255147 167A 1.255682 168A 1.265346 169A 1.275013 170A 1.280550 171A 1.282765 172A 1.298483 173A 1.313235 174A 1.327470 175A 1.331714 176A 1.333480 177A 1.350653 178A 1.354109 179A 1.355867 180A 1.373066 181A 1.384801 182A 1.393455 183A 1.397069 184A 1.426406 185A 1.431580 186A 1.446645 187A 1.460921 188A 1.490135 189A 1.500847 190A 1.526440 191A 1.539922 192A 1.540448 193A 1.555511 194A 1.579171 195A 1.581949 196A 1.587335 197A 1.595839 198A 1.605912 199A 1.611017 200A 1.625312 201A 1.628482 202A 1.656365 203A 1.656935 204A 1.665220 205A 1.676884 206A 1.694235 207A 1.732853 208A 1.733960 209A 1.742603 210A 1.753853 211A 1.778054 212A 1.783938 213A 1.803058 214A 1.829849 215A 1.839547 216A 1.849638 217A 1.857192 218A 1.898608 219A 1.904351 220A 1.906400 221A 1.924564 222A 1.939494 223A 1.940799 224A 1.950464 225A 1.966264 226A 2.017759 227A 2.019954 228A 2.024018 229A 2.034657 230A 2.067065 231A 2.074395 232A 2.079218 233A 2.087256 234A 2.108320 235A 2.112811 236A 2.117875 237A 2.123868 238A 2.127122 239A 2.149759 240A 2.155901 241A 2.169561 242A 2.173619 243A 2.210500 244A 2.215946 245A 2.241662 246A 2.248410 247A 2.262988 248A 2.276232 249A 2.317053 250A 2.365551 251A 2.391874 252A 2.399382 253A 2.406846 254A 2.412092 255A 2.448057 256A 2.482499 257A 2.512666 258A 2.513951 259A 2.516824 260A 2.580137 261A 2.606537 262A 2.617808 263A 2.662676 264A 2.675945 265A 2.692448 266A 2.705433 267A 2.718108 268A 2.727107 269A 2.741555 270A 2.754374 271A 2.809807 272A 2.814424 273A 2.825283 274A 2.890558 275A 2.904828 276A 2.913169 277A 2.939692 278A 2.983377 279A 2.991516 280A 2.992205 281A 3.030059 282A 3.077543 283A 3.141121 284A 3.162427 285A 3.181209 286A 3.185944 287A 3.208650 288A 3.214389 289A 3.264213 290A 3.327173 291A 3.340190 292A 3.381811 293A 3.394941 294A 3.414426 295A 3.436019 296A 3.511208 297A 3.515864 298A 3.543207 299A 3.588537 300A 3.606019 301A 3.618740 302A 3.626864 303A 3.666560 304A 3.711932 305A 3.779239 306A 3.841861 307A 3.844268 308A 3.868214 309A 3.884408 310A 3.884914 311A 3.952728 312A 3.978628 313A 4.019833 314A 4.039552 315A 4.050219 316A 4.061364 317A 4.066512 318A 4.121872 319A 4.129009 320A 4.140976 321A 4.155988 322A 4.195622 323A 4.202627 324A 4.209275 325A 4.232646 326A 4.239225 327A 4.253637 328A 4.256854 329A 4.258114 330A 4.265471 331A 4.322975 332A 4.329757 333A 4.349383 334A 4.356325 335A 4.366714 336A 4.392853 337A 4.439864 338A 4.457108 339A 4.477631 340A 4.492239 341A 4.513948 342A 4.520117 343A 4.543758 344A 4.563110 345A 4.575260 346A 4.604856 347A 4.612550 348A 4.613827 349A 4.624321 350A 4.691433 351A 4.708561 352A 4.718960 353A 4.752507 354A 4.766770 355A 4.775751 356A 4.780147 357A 4.784859 358A 4.792280 359A 4.820998 360A 4.823140 361A 4.862657 362A 4.880781 363A 4.898274 364A 4.909278 365A 4.927894 366A 4.931186 367A 4.934600 368A 4.949562 369A 5.006683 370A 5.014814 371A 5.031251 372A 5.058202 373A 5.090089 374A 5.128631 375A 5.140971 376A 5.149489 377A 5.156801 378A 5.182975 379A 5.205785 380A 5.210005 381A 5.273554 382A 5.307274 383A 5.308345 384A 5.369605 385A 5.392184 386A 5.406314 387A 5.430465 388A 5.464551 389A 5.492177 390A 5.534521 391A 5.540712 392A 5.542558 393A 5.554323 394A 5.582368 395A 5.646315 396A 5.646502 397A 5.655977 398A 5.656568 399A 5.661630 400A 5.706265 401A 5.735354 402A 5.751384 403A 5.752511 404A 5.766368 405A 5.779060 406A 5.786553 407A 5.793264 408A 5.937854 409A 5.967243 410A 5.990579 411A 6.006190 412A 6.042922 413A 6.144185 414A 6.145303 415A 6.227056 416A 6.231900 417A 6.239884 418A 6.269922 419A 6.321470 420A 6.336621 421A 6.449284 422A 6.476537 423A 6.566057 424A 6.568631 425A 6.603740 426A 6.711587 427A 6.807344 428A 6.859294 429A 6.992329 430A 7.032916 431A 7.203965 432A 7.229746 433A 7.264473 434A 7.383390 435A 7.609341 436A 7.652212 437A 7.807544 438A 7.826517 439A 7.856788 440A 7.863166 441A 7.869923 442A 7.882365 443A 8.041128 444A 8.046683 445A 8.209803 446A 8.218979 447A 8.278626 448A 8.388125 449A 8.388704 450A 8.494510 451A 8.567435 452A 8.977366 453A 8.991915 454A 9.000773 455A 9.260488 456A 9.277406 457A 9.293960 458A 9.487427 459A 9.490132 460A 9.661375 461A 9.718524 462A 9.880753 463A 9.925036 464A 9.954133 465A 10.052114 466A 10.060789 467A 10.137717 468A 10.260007 469A 10.378013 470A 10.393127 471A 10.505575 472A 10.622760 473A 10.999417 474A 12.109079 475A 12.734863 476A 12.909476 477A 14.287807 478A 15.976001 479A 17.585358 480A 50.872862 481A 52.251276 482A 55.729528 483A 68.225282 Final Occupation by Irrep: A DOCC [ 9 ] Energy converged. @DF-RHF Final Energy: -139.09744838702863 => Energetics <= Nuclear Repulsion Energy = 37.3073696152580396 One-Electron Energy = -266.3105607965959507 Two-Electron Energy = 89.9057427943092762 DFT Exchange-Correlation Energy = 0.0000000000000000 Empirical Dispersion Energy = 0.0000000000000000 PCM Polarization Energy = 0.0000000000000000 EFP Energy = 0.0000000000000000 Total Energy = -139.0974483870286349 Properties will be evaluated at 0.000000, 0.000000, 0.000000 Bohr Properties computed using the SCF density matrix Nuclear Dipole Moment: (a.u.) X: -88.6121 Y: 1.0688 Z: -0.0006 Electronic Dipole Moment: (a.u.) X: 87.7968 Y: -1.0561 Z: 0.0006 Dipole Moment: (a.u.) X: -0.8154 Y: 0.0126 Z: -0.0000 Total: 0.8155 Dipole Moment: (Debye) X: -2.0724 Y: 0.0321 Z: -0.0001 Total: 2.0727 *** tstop() called on cclearzn.chm.colostate.edu at Tue Jun 19 11:02:01 2018 Module time: user time = 61.98 seconds = 1.03 minutes system time = 0.68 seconds = 0.01 minutes total time = 62 seconds = 1.03 minutes Total time: user time = 52155.97 seconds = 869.27 minutes system time = 464.38 seconds = 7.74 minutes total time = 52642 seconds = 877.37 minutes => Loading Basis Set <= Name: (AUG-CC-PVTZ AUX) Role: RIFIT Keyword: DF_BASIS_SAPT atoms 1, 3-4, 11 entry C line 147 file /home2/shreyac/psi4conda/share/psi4/basis/aug-cc-pvtz-ri.gbs atoms 2 entry O line 263 file /home2/shreyac/psi4conda/share/psi4/basis/aug-cc-pvtz-ri.gbs atoms 5-10, 12-14 entry H line 29 file /home2/shreyac/psi4conda/share/psi4/basis/aug-cc-pvtz-ri.gbs atoms 15 entry F line 321 file /home2/shreyac/psi4conda/share/psi4/basis/aug-cc-pvtz-ri.gbs //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>// // SAPT2+3 // //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>// // Dimer HF // //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< Loading Basis Set <= Name: AUG-CC-PVTZ Role: ORBITAL Keyword: BASIS atoms 1, 3-4, 11 entry C line 221 file /home2/shreyac/psi4conda/share/psi4/basis/aug-cc-pvtz.gbs atoms 2 entry O line 313 file /home2/shreyac/psi4conda/share/psi4/basis/aug-cc-pvtz.gbs atoms 5-10, 12-14 entry H line 34 file /home2/shreyac/psi4conda/share/psi4/basis/aug-cc-pvtz.gbs atoms 15 entry F line 359 file /home2/shreyac/psi4conda/share/psi4/basis/aug-cc-pvtz.gbs --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, and Andy Simmonett RHF Reference 1 Threads, 22888 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Angstrom), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- C 1.365466411403 -0.030040334686 0.000112337776 12.000000000000 O 0.146882791403 -0.011177644686 0.000072127776 15.994914619560 C 2.183631871403 -1.297645124686 -0.000057112224 12.000000000000 C 2.139893841403 1.264749105314 -0.000052122224 12.000000000000 H 2.830620251403 -1.320915204686 0.877681867776 1.007825032070 H 1.528885801403 -2.163636744686 -0.001075712224 1.007825032070 H 2.831821051403 -1.319805654686 -0.876964132224 1.007825032070 H 2.785711181403 1.310083755314 0.877685907776 1.007825032070 H 2.786949891403 1.309021125314 -0.876960092224 1.007825032070 H 1.455975011403 2.107890745314 -0.001068402224 1.007825032070 C -3.241151658597 0.041265515314 -0.000037692224 12.000000000000 H -3.575749658597 0.938557515314 -0.514863692224 1.007825032070 H -3.589607658597 0.046498515314 1.029858307776 1.007825032070 H -3.603358658597 -0.845080484686 -0.515142692224 1.007825032070 F -1.852877645169 0.019777031358 0.000006141031 18.998403224000 Running in c1 symmetry. Rotational constants: A = 0.27258 B = 0.04150 C = 0.03676 [cm^-1] Rotational constants: A = 8171.69178 B = 1244.11568 C = 1101.88921 [MHz] Nuclear repulsion = 236.250112684936255 Charge = 0 Multiplicity = 1 Electrons = 50 Nalpha = 25 Nbeta = 25 ==> 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 = 0.00e+00 ==> Primary Basis <== Basis Set: AUG-CC-PVTZ Blend: AUG-CC-PVTZ Number of shells: 165 Number of basis function: 483 Number of Cartesian functions: 555 Spherical Harmonics?: true Max angular momentum: 3 => Loading Basis Set <= Name: (AUG-CC-PVTZ AUX) Role: JKFIT Keyword: DF_BASIS_SCF atoms 1, 3-4, 11 entry C line 161 file /home2/shreyac/psi4conda/share/psi4/basis/aug-cc-pvtz-jkfit.gbs atoms 2 entry O line 285 file /home2/shreyac/psi4conda/share/psi4/basis/aug-cc-pvtz-jkfit.gbs atoms 5-10, 12-14 entry H line 69 file /home2/shreyac/psi4conda/share/psi4/basis/aug-cc-pvtz-jkfit.gbs atoms 15 entry F line 347 file /home2/shreyac/psi4conda/share/psi4/basis/aug-cc-pvtz-jkfit.gbs ==> Pre-Iterations <== ------------------------------------------------------- Irrep Nso Nmo Nalpha Nbeta Ndocc Nsocc ------------------------------------------------------- A 483 483 0 0 0 0 ------------------------------------------------------- Total 483 483 25 25 25 0 ------------------------------------------------------- ==> Integral Setup <== ==> DFJK: Density-Fitted J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: No OpenMP threads: 1 Integrals threads: 1 Memory (MB): 17166 Algorithm: Core Integral Cache: SAVE Schwarz Cutoff: 1E-12 Fitting Condition: 1E-12 => Auxiliary Basis Set <= Basis Set: (AUG-CC-PVTZ AUX) Blend: AUG-CC-PVTZ-JKFIT Number of shells: 306 Number of basis function: 1038 Number of Cartesian functions: 1281 Spherical Harmonics?: true Max angular momentum: 4 Minimum eigenvalue in the overlap matrix is 1.6585497479E-05. 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 0: -333.20644094482236 -3.33206e+02 9.26211e-03 @DF-RHF iter 1: -330.86046886528004 2.34597e+00 1.26860e-03 @DF-RHF iter 2: -331.01159776555062 -1.51129e-01 9.68682e-04 DIIS @DF-RHF iter 3: -331.08567349363511 -7.40757e-02 1.83729e-04 DIIS @DF-RHF iter 4: -331.09463674832875 -8.96325e-03 8.73955e-05 DIIS @DF-RHF iter 5: -331.09646120146192 -1.82445e-03 3.48425e-05 DIIS @DF-RHF iter 6: -331.09688151044509 -4.20309e-04 1.47498e-05 DIIS @DF-RHF iter 7: -331.09693291515475 -5.14047e-05 4.45335e-06 DIIS @DF-RHF iter 8: -331.09693856003025 -5.64488e-06 1.10967e-06 DIIS @DF-RHF iter 9: -331.09693889630995 -3.36280e-07 2.96101e-07 DIIS @DF-RHF iter 10: -331.09693893012400 -3.38140e-08 1.26217e-07 DIIS @DF-RHF iter 11: -331.09693893827688 -8.15288e-09 6.33537e-08 DIIS @DF-RHF iter 12: -331.09693894119084 -2.91396e-09 2.73198e-08 DIIS @DF-RHF iter 13: -331.09693894181868 -6.27836e-10 7.84817e-09 DIIS ==> Post-Iterations <== Orbital Energies (a.u.) ----------------------- Doubly Occupied: 1A -26.238127 2A -20.521014 3A -11.313452 4A -11.278816 5A -11.226568 6A -11.222460 7A -1.552061 8A -1.363291 9A -1.034055 10A -0.958211 11A -0.932508 12A -0.739578 13A -0.664550 14A -0.663766 15A -0.663729 16A -0.629764 17A -0.613568 18A -0.593713 19A -0.551472 20A -0.532419 21A -0.527977 22A -0.506230 23A -0.504495 24A -0.465744 25A -0.396817 Virtual: 26A 0.028883 27A 0.037220 28A 0.038308 29A 0.042127 30A 0.054144 31A 0.055299 32A 0.057075 33A 0.064249 34A 0.074475 35A 0.082966 36A 0.107364 37A 0.115782 38A 0.124054 39A 0.127555 40A 0.128492 41A 0.134105 42A 0.137359 43A 0.139047 44A 0.142873 45A 0.143801 46A 0.154315 47A 0.164275 48A 0.167958 49A 0.171813 50A 0.183619 51A 0.200145 52A 0.205343 53A 0.225358 54A 0.229917 55A 0.230988 56A 0.237908 57A 0.252380 58A 0.254296 59A 0.265877 60A 0.286059 61A 0.286936 62A 0.299387 63A 0.304338 64A 0.309533 65A 0.314976 66A 0.328337 67A 0.340213 68A 0.341119 69A 0.347447 70A 0.351191 71A 0.352825 72A 0.355553 73A 0.359409 74A 0.361099 75A 0.363848 76A 0.364542 77A 0.368970 78A 0.369794 79A 0.375652 80A 0.383977 81A 0.398398 82A 0.404090 83A 0.405370 84A 0.410559 85A 0.427142 86A 0.428512 87A 0.432205 88A 0.434801 89A 0.437973 90A 0.448820 91A 0.450439 92A 0.458249 93A 0.473217 94A 0.473787 95A 0.483520 96A 0.485330 97A 0.486551 98A 0.492247 99A 0.497298 100A 0.501450 101A 0.510142 102A 0.534743 103A 0.537034 104A 0.547830 105A 0.553790 106A 0.555284 107A 0.566925 108A 0.576298 109A 0.577827 110A 0.604944 111A 0.606056 112A 0.611485 113A 0.626925 114A 0.634583 115A 0.640417 116A 0.659301 117A 0.665379 118A 0.667826 119A 0.695402 120A 0.702215 121A 0.721980 122A 0.747418 123A 0.773388 124A 0.775470 125A 0.783447 126A 0.785195 127A 0.801347 128A 0.806195 129A 0.827880 130A 0.834059 131A 0.835098 132A 0.843826 133A 0.845547 134A 0.853575 135A 0.860022 136A 0.860602 137A 0.872476 138A 0.887047 139A 0.901535 140A 0.904542 141A 0.907710 142A 0.914395 143A 0.921386 144A 0.938667 145A 0.940209 146A 0.942813 147A 0.952362 148A 0.963289 149A 0.965922 150A 0.968141 151A 0.969358 152A 0.981453 153A 0.989766 154A 1.001685 155A 1.010311 156A 1.021065 157A 1.037496 158A 1.040330 159A 1.049862 160A 1.054037 161A 1.066097 162A 1.068737 163A 1.074694 164A 1.080183 165A 1.083911 166A 1.086509 167A 1.096447 168A 1.109293 169A 1.115182 170A 1.119941 171A 1.130521 172A 1.133601 173A 1.140860 174A 1.146010 175A 1.155545 176A 1.173940 177A 1.191315 178A 1.195017 179A 1.195344 180A 1.212681 181A 1.213050 182A 1.215518 183A 1.221514 184A 1.233186 185A 1.245251 186A 1.247399 187A 1.259212 188A 1.267173 189A 1.277408 190A 1.280618 191A 1.284018 192A 1.291501 193A 1.312764 194A 1.346963 195A 1.350965 196A 1.367230 197A 1.380429 198A 1.402202 199A 1.416347 200A 1.429226 201A 1.445837 202A 1.463942 203A 1.482280 204A 1.491544 205A 1.501811 206A 1.530237 207A 1.537977 208A 1.541260 209A 1.554184 210A 1.564138 211A 1.575047 212A 1.587593 213A 1.600560 214A 1.608443 215A 1.614647 216A 1.616544 217A 1.639880 218A 1.651929 219A 1.660725 220A 1.670895 221A 1.674329 222A 1.676543 223A 1.681961 224A 1.693257 225A 1.697239 226A 1.700542 227A 1.716003 228A 1.728069 229A 1.734745 230A 1.742610 231A 1.764276 232A 1.781067 233A 1.804198 234A 1.815019 235A 1.817891 236A 1.824351 237A 1.839966 238A 1.842641 239A 1.852061 240A 1.878086 241A 1.880226 242A 1.886230 243A 1.907951 244A 1.916318 245A 1.927392 246A 1.936113 247A 1.942156 248A 1.964669 249A 1.981572 250A 1.997490 251A 2.024416 252A 2.026300 253A 2.053897 254A 2.065591 255A 2.082511 256A 2.100953 257A 2.119471 258A 2.139373 259A 2.158404 260A 2.176931 261A 2.191605 262A 2.206929 263A 2.209078 264A 2.218235 265A 2.221291 266A 2.241994 267A 2.261912 268A 2.266788 269A 2.275810 270A 2.300084 271A 2.330211 272A 2.373075 273A 2.392716 274A 2.427362 275A 2.436964 276A 2.492626 277A 2.513926 278A 2.531106 279A 2.590322 280A 2.638224 281A 2.671945 282A 2.700847 283A 2.709431 284A 2.745622 285A 2.757610 286A 2.812290 287A 2.852033 288A 2.971267 289A 2.982088 290A 2.992880 291A 3.006140 292A 3.014828 293A 3.032030 294A 3.037005 295A 3.158657 296A 3.161995 297A 3.169912 298A 3.186324 299A 3.204747 300A 3.208809 301A 3.236120 302A 3.238874 303A 3.239975 304A 3.332084 305A 3.349680 306A 3.395837 307A 3.402867 308A 3.408140 309A 3.414081 310A 3.427710 311A 3.453161 312A 3.467590 313A 3.493286 314A 3.498403 315A 3.511018 316A 3.540950 317A 3.565159 318A 3.566031 319A 3.570607 320A 3.599384 321A 3.611901 322A 3.623009 323A 3.627716 324A 3.659757 325A 3.670251 326A 3.671383 327A 3.679940 328A 3.683785 329A 3.708984 330A 3.720141 331A 3.732117 332A 3.744006 333A 3.764076 334A 3.796376 335A 3.826677 336A 3.839164 337A 3.846994 338A 3.886183 339A 3.897245 340A 3.902972 341A 3.917408 342A 3.940415 343A 3.950444 344A 3.965563 345A 3.978992 346A 3.993855 347A 4.001793 348A 4.006055 349A 4.041917 350A 4.047035 351A 4.052448 352A 4.061393 353A 4.085755 354A 4.120207 355A 4.129134 356A 4.138006 357A 4.147637 358A 4.160214 359A 4.175269 360A 4.212165 361A 4.228153 362A 4.235671 363A 4.239149 364A 4.242425 365A 4.258505 366A 4.306835 367A 4.307035 368A 4.401507 369A 4.412431 370A 4.420793 371A 4.440079 372A 4.471894 373A 4.479989 374A 4.485247 375A 4.490625 376A 4.514924 377A 4.538697 378A 4.591010 379A 4.593090 380A 4.661290 381A 4.677098 382A 4.700144 383A 4.738618 384A 4.759492 385A 4.766916 386A 4.773921 387A 4.791596 388A 4.804252 389A 4.822328 390A 4.826003 391A 4.852490 392A 4.864045 393A 4.888174 394A 4.900763 395A 4.920665 396A 4.949747 397A 4.953918 398A 4.966238 399A 4.977802 400A 5.011036 401A 5.045804 402A 5.063892 403A 5.074364 404A 5.110860 405A 5.152880 406A 5.196010 407A 5.200441 408A 5.214348 409A 5.224804 410A 5.239223 411A 5.261578 412A 5.328076 413A 5.331688 414A 5.343032 415A 5.384814 416A 5.398615 417A 5.407352 418A 5.424336 419A 5.470311 420A 5.480405 421A 5.597802 422A 5.632663 423A 5.650006 424A 5.670679 425A 5.676686 426A 5.682598 427A 5.691515 428A 5.760627 429A 5.763024 430A 5.789320 431A 5.812944 432A 5.828745 433A 5.836064 434A 5.932649 435A 5.980479 436A 6.028376 437A 6.045216 438A 6.074050 439A 6.149084 440A 6.151649 441A 6.165191 442A 6.173773 443A 6.177331 444A 6.201622 445A 6.281418 446A 6.492869 447A 6.588826 448A 6.590904 449A 6.695237 450A 6.699899 451A 6.744287 452A 6.759614 453A 6.769303 454A 6.807702 455A 7.078736 456A 7.129452 457A 7.284428 458A 7.368055 459A 7.488949 460A 7.493856 461A 7.623653 462A 7.764499 463A 8.014290 464A 8.030127 465A 8.168418 466A 9.013367 467A 9.027633 468A 9.305720 469A 9.305919 470A 9.525954 471A 9.526965 472A 9.680751 473A 9.734263 474A 9.956897 475A 9.976271 476A 10.164142 477A 10.430763 478A 15.309349 479A 15.966110 480A 17.413404 481A 17.593225 482A 18.095420 483A 19.987360 Final Occupation by Irrep: A DOCC [ 25 ] Energy converged. @DF-RHF Final Energy: -331.09693894181868 => Energetics <= Nuclear Repulsion Energy = 236.2501126849362549 One-Electron Energy = -923.3053301068055134 Two-Electron Energy = 355.9582784800505237 DFT Exchange-Correlation Energy = 0.0000000000000000 Empirical Dispersion Energy = 0.0000000000000000 PCM Polarization Energy = 0.0000000000000000 EFP Energy = 0.0000000000000000 Total Energy = -331.0969389418186779 Properties will be evaluated at 0.000000, 0.000000, 0.000000 Bohr Properties computed using the SCF density matrix Nuclear Dipole Moment: (a.u.) X: 4.9841 Y: 0.0400 Z: -0.0008 Electronic Dipole Moment: (a.u.) X: -4.4466 Y: -0.0583 Z: 0.0011 Dipole Moment: (a.u.) X: 0.5375 Y: -0.0183 Z: 0.0003 Total: 0.5378 Dipole Moment: (Debye) X: 1.3661 Y: -0.0466 Z: 0.0006 Total: 1.3669 *** tstop() called on cclearzn.chm.colostate.edu at Tue Jun 19 13:54:24 2018 Module time: user time = 108.99 seconds = 1.82 minutes system time = 1.40 seconds = 0.02 minutes total time = 111 seconds = 1.85 minutes Total time: user time = 62404.07 seconds = 1040.07 minutes system time = 554.89 seconds = 9.25 minutes total time = 62985 seconds = 1049.75 minutes //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>// // Monomer A HF // //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< Loading Basis Set <= Name: AUG-CC-PVTZ Role: ORBITAL Keyword: BASIS atoms 1, 3-4, 11 entry C line 221 file /home2/shreyac/psi4conda/share/psi4/basis/aug-cc-pvtz.gbs atoms 2 entry O line 313 file /home2/shreyac/psi4conda/share/psi4/basis/aug-cc-pvtz.gbs atoms 5-10, 12-14 entry H line 34 file /home2/shreyac/psi4conda/share/psi4/basis/aug-cc-pvtz.gbs atoms 15 entry F line 359 file /home2/shreyac/psi4conda/share/psi4/basis/aug-cc-pvtz.gbs --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, and Andy Simmonett RHF Reference 1 Threads, 22888 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Angstrom), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- C 1.365466411403 -0.030040334686 0.000112337776 12.000000000000 O 0.146882791403 -0.011177644686 0.000072127776 15.994914619560 C 2.183631871403 -1.297645124686 -0.000057112224 12.000000000000 C 2.139893841403 1.264749105314 -0.000052122224 12.000000000000 H 2.830620251403 -1.320915204686 0.877681867776 1.007825032070 H 1.528885801403 -2.163636744686 -0.001075712224 1.007825032070 H 2.831821051403 -1.319805654686 -0.876964132224 1.007825032070 H 2.785711181403 1.310083755314 0.877685907776 1.007825032070 H 2.786949891403 1.309021125314 -0.876960092224 1.007825032070 H 1.455975011403 2.107890745314 -0.001068402224 1.007825032070 C(Gh) -3.241151658597 0.041265515314 -0.000037692224 12.000000000000 H(Gh) -3.575749658597 0.938557515314 -0.514863692224 1.007825032070 H(Gh) -3.589607658597 0.046498515314 1.029858307776 1.007825032070 H(Gh) -3.603358658597 -0.845080484686 -0.515142692224 1.007825032070 F(Gh) -1.852877645169 0.019777031358 0.000006141031 18.998403224000 Running in c1 symmetry. Rotational constants: A = 0.27258 B = 0.04150 C = 0.03676 [cm^-1] Rotational constants: A = 8171.69178 B = 1244.11568 C = 1101.88921 [MHz] Nuclear repulsion = 119.567219448295404 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-08 Density threshold = 1.00e-08 Integral threshold = 0.00e+00 ==> Primary Basis <== Basis Set: AUG-CC-PVTZ Blend: AUG-CC-PVTZ Number of shells: 165 Number of basis function: 483 Number of Cartesian functions: 555 Spherical Harmonics?: true Max angular momentum: 3 => Loading Basis Set <= Name: (AUG-CC-PVTZ AUX) Role: JKFIT Keyword: DF_BASIS_SCF atoms 1, 3-4, 11 entry C line 161 file /home2/shreyac/psi4conda/share/psi4/basis/aug-cc-pvtz-jkfit.gbs atoms 2 entry O line 285 file /home2/shreyac/psi4conda/share/psi4/basis/aug-cc-pvtz-jkfit.gbs atoms 5-10, 12-14 entry H line 69 file /home2/shreyac/psi4conda/share/psi4/basis/aug-cc-pvtz-jkfit.gbs atoms 15 entry F line 347 file /home2/shreyac/psi4conda/share/psi4/basis/aug-cc-pvtz-jkfit.gbs ==> Pre-Iterations <== ------------------------------------------------------- Irrep Nso Nmo Nalpha Nbeta Ndocc Nsocc ------------------------------------------------------- A 483 483 0 0 0 0 ------------------------------------------------------- Total 483 483 16 16 16 0 ------------------------------------------------------- ==> Integral Setup <== ==> DFJK: Density-Fitted J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: No OpenMP threads: 1 Integrals threads: 1 Memory (MB): 17166 Algorithm: Core Integral Cache: LOAD Schwarz Cutoff: 1E-12 Fitting Condition: 1E-12 => Auxiliary Basis Set <= Basis Set: (AUG-CC-PVTZ AUX) Blend: AUG-CC-PVTZ-JKFIT Number of shells: 306 Number of basis function: 1038 Number of Cartesian functions: 1281 Spherical Harmonics?: true Max angular momentum: 4 Minimum eigenvalue in the overlap matrix is 1.6585497479E-05. 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 0: -193.64931509655148 -1.93649e+02 7.85270e-03 @DF-RHF iter 1: -191.86632640147906 1.78299e+00 1.03271e-03 @DF-RHF iter 2: -191.97261467321323 -1.06288e-01 8.23026e-04 DIIS @DF-RHF iter 3: -192.02681044581132 -5.41958e-02 1.47207e-04 DIIS @DF-RHF iter 4: -192.03393646160828 -7.12602e-03 7.31962e-05 DIIS @DF-RHF iter 5: -192.03537334161524 -1.43688e-03 2.98630e-05 DIIS @DF-RHF iter 6: -192.03568160713655 -3.08266e-04 8.13448e-06 DIIS @DF-RHF iter 7: -192.03570269605328 -2.10889e-05 1.72216e-06 DIIS @DF-RHF iter 8: -192.03570366123694 -9.65184e-07 3.53476e-07 DIIS @DF-RHF iter 9: -192.03570371002621 -4.87893e-08 1.37796e-07 DIIS @DF-RHF iter 10: -192.03570372104068 -1.10145e-08 7.42800e-08 DIIS @DF-RHF iter 11: -192.03570372577815 -4.73747e-09 2.49154e-08 DIIS @DF-RHF iter 12: -192.03570372627536 -4.97209e-10 3.88271e-09 DIIS ==> Post-Iterations <== Orbital Energies (a.u.) ----------------------- Doubly Occupied: 1A -20.545156 2A -11.333077 3A -11.237320 4A -11.233233 5A -1.381561 6A -1.045682 7A -0.969399 8A -0.742305 9A -0.644705 10A -0.637426 11A -0.625445 12A -0.562581 13A -0.561573 14A -0.538824 15A -0.486715 16A -0.414788 Virtual: 17A 0.024904 18A 0.035635 19A 0.036320 20A 0.038831 21A 0.054076 22A 0.055542 23A 0.056705 24A 0.061259 25A 0.074299 26A 0.080464 27A 0.106198 28A 0.111014 29A 0.116910 30A 0.120371 31A 0.122805 32A 0.124219 33A 0.127735 34A 0.133871 35A 0.136935 36A 0.140219 37A 0.149377 38A 0.159481 39A 0.161080 40A 0.162373 41A 0.177858 42A 0.193011 43A 0.201659 44A 0.223754 45A 0.231095 46A 0.238024 47A 0.242825 48A 0.244425 49A 0.254468 50A 0.260489 51A 0.278364 52A 0.284033 53A 0.293340 54A 0.300647 55A 0.307006 56A 0.307847 57A 0.321476 58A 0.323145 59A 0.328568 60A 0.336400 61A 0.337666 62A 0.343326 63A 0.351920 64A 0.353551 65A 0.355571 66A 0.358092 67A 0.362924 68A 0.363003 69A 0.370364 70A 0.371948 71A 0.379251 72A 0.382176 73A 0.396210 74A 0.405553 75A 0.410626 76A 0.419366 77A 0.423249 78A 0.431495 79A 0.437490 80A 0.443117 81A 0.444158 82A 0.454652 83A 0.459120 84A 0.466773 85A 0.470236 86A 0.477776 87A 0.478203 88A 0.487128 89A 0.487473 90A 0.491034 91A 0.496356 92A 0.503502 93A 0.520716 94A 0.526555 95A 0.543266 96A 0.556494 97A 0.568103 98A 0.569350 99A 0.587045 100A 0.593195 101A 0.602398 102A 0.603520 103A 0.610023 104A 0.625708 105A 0.629109 106A 0.634792 107A 0.655103 108A 0.659650 109A 0.666474 110A 0.689744 111A 0.695109 112A 0.697561 113A 0.711792 114A 0.741637 115A 0.765568 116A 0.765636 117A 0.776342 118A 0.779697 119A 0.794462 120A 0.824043 121A 0.835537 122A 0.836099 123A 0.843724 124A 0.851958 125A 0.857435 126A 0.876450 127A 0.883290 128A 0.894775 129A 0.899968 130A 0.902295 131A 0.911848 132A 0.927070 133A 0.929674 134A 0.934477 135A 0.940784 136A 0.945862 137A 0.955582 138A 0.957558 139A 0.960141 140A 0.971372 141A 0.987961 142A 0.991887 143A 1.008260 144A 1.013688 145A 1.029066 146A 1.032917 147A 1.036448 148A 1.045342 149A 1.060926 150A 1.064642 151A 1.071325 152A 1.082110 153A 1.084646 154A 1.090213 155A 1.096084 156A 1.101299 157A 1.108221 158A 1.110429 159A 1.121197 160A 1.128122 161A 1.128532 162A 1.135939 163A 1.148507 164A 1.155561 165A 1.156150 166A 1.162198 167A 1.165596 168A 1.175480 169A 1.187727 170A 1.196193 171A 1.206382 172A 1.214527 173A 1.221734 174A 1.233235 175A 1.239877 176A 1.245402 177A 1.253066 178A 1.267914 179A 1.272733 180A 1.282171 181A 1.301908 182A 1.305966 183A 1.314992 184A 1.327025 185A 1.345244 186A 1.366599 187A 1.375699 188A 1.379414 189A 1.389932 190A 1.412649 191A 1.423093 192A 1.425948 193A 1.430564 194A 1.433913 195A 1.454117 196A 1.469627 197A 1.475449 198A 1.477504 199A 1.507649 200A 1.515883 201A 1.527484 202A 1.535471 203A 1.550372 204A 1.558392 205A 1.570002 206A 1.580061 207A 1.592019 208A 1.607843 209A 1.649766 210A 1.655648 211A 1.656415 212A 1.673313 213A 1.681238 214A 1.698439 215A 1.704145 216A 1.722731 217A 1.733502 218A 1.740198 219A 1.761986 220A 1.781215 221A 1.791024 222A 1.800998 223A 1.805174 224A 1.806459 225A 1.831434 226A 1.834815 227A 1.841738 228A 1.874696 229A 1.881230 230A 1.883639 231A 1.899830 232A 1.904679 233A 1.908338 234A 1.914373 235A 1.952329 236A 1.974760 237A 1.976855 238A 1.986307 239A 2.023804 240A 2.028760 241A 2.033015 242A 2.067540 243A 2.070655 244A 2.082773 245A 2.090020 246A 2.095628 247A 2.114899 248A 2.128249 249A 2.145773 250A 2.174916 251A 2.188359 252A 2.200324 253A 2.207303 254A 2.221012 255A 2.228582 256A 2.244667 257A 2.252813 258A 2.262218 259A 2.285419 260A 2.310747 261A 2.318756 262A 2.363330 263A 2.378344 264A 2.386533 265A 2.419601 266A 2.470016 267A 2.476762 268A 2.487421 269A 2.507701 270A 2.521421 271A 2.533345 272A 2.635300 273A 2.659963 274A 2.695150 275A 2.699708 276A 2.723779 277A 2.731890 278A 2.750917 279A 2.773695 280A 2.815543 281A 2.850279 282A 2.965027 283A 2.998882 284A 3.004087 285A 3.021054 286A 3.041156 287A 3.156462 288A 3.161027 289A 3.196603 290A 3.207298 291A 3.319842 292A 3.338444 293A 3.353092 294A 3.375271 295A 3.387791 296A 3.395925 297A 3.409053 298A 3.429686 299A 3.438977 300A 3.458227 301A 3.487430 302A 3.538066 303A 3.550672 304A 3.558083 305A 3.595583 306A 3.611122 307A 3.641041 308A 3.656571 309A 3.663514 310A 3.668227 311A 3.676108 312A 3.689372 313A 3.703590 314A 3.717804 315A 3.725678 316A 3.731470 317A 3.784016 318A 3.811581 319A 3.830690 320A 3.851155 321A 3.878410 322A 3.893672 323A 3.920606 324A 3.932211 325A 3.950651 326A 3.956949 327A 3.969631 328A 3.978909 329A 3.980640 330A 3.985118 331A 3.998571 332A 4.027685 333A 4.053576 334A 4.074257 335A 4.081073 336A 4.091769 337A 4.100886 338A 4.114391 339A 4.120159 340A 4.138064 341A 4.148876 342A 4.152165 343A 4.164706 344A 4.174161 345A 4.197087 346A 4.205986 347A 4.219725 348A 4.229121 349A 4.238128 350A 4.248407 351A 4.290530 352A 4.312560 353A 4.327254 354A 4.417847 355A 4.420882 356A 4.428494 357A 4.435847 358A 4.466718 359A 4.468461 360A 4.476195 361A 4.477389 362A 4.511012 363A 4.525728 364A 4.561482 365A 4.570923 366A 4.608221 367A 4.608444 368A 4.652019 369A 4.663881 370A 4.677499 371A 4.716396 372A 4.729114 373A 4.754604 374A 4.784973 375A 4.808154 376A 4.831513 377A 4.838232 378A 4.841116 379A 4.858494 380A 4.860649 381A 4.889024 382A 4.907563 383A 4.947213 384A 4.955498 385A 4.960863 386A 5.003428 387A 5.044505 388A 5.060050 389A 5.089376 390A 5.106441 391A 5.128713 392A 5.184892 393A 5.187081 394A 5.223582 395A 5.229190 396A 5.263291 397A 5.301322 398A 5.314215 399A 5.323124 400A 5.356024 401A 5.371990 402A 5.380750 403A 5.386511 404A 5.392208 405A 5.413417 406A 5.417870 407A 5.460896 408A 5.468008 409A 5.475681 410A 5.497282 411A 5.505882 412A 5.574967 413A 5.593132 414A 5.622641 415A 5.641223 416A 5.674801 417A 5.755429 418A 5.765643 419A 5.797170 420A 5.903542 421A 5.960948 422A 5.990725 423A 6.014977 424A 6.016225 425A 6.027707 426A 6.032285 427A 6.141222 428A 6.145562 429A 6.158030 430A 6.196081 431A 6.264477 432A 6.270473 433A 6.299373 434A 6.302142 435A 6.477252 436A 6.681167 437A 6.685235 438A 6.733037 439A 6.746716 440A 6.754652 441A 6.784065 442A 6.789266 443A 6.802223 444A 7.057362 445A 7.063587 446A 7.125808 447A 7.200076 448A 7.361380 449A 7.469533 450A 7.472201 451A 7.616862 452A 7.737013 453A 7.759198 454A 7.762766 455A 7.827319 456A 8.009110 457A 8.119351 458A 8.149860 459A 8.155697 460A 8.370528 461A 10.250128 462A 10.349157 463A 10.450466 464A 10.677600 465A 10.678026 466A 11.121853 467A 11.163534 468A 11.531406 469A 12.547185 470A 13.143126 471A 13.143837 472A 13.511184 473A 13.540546 474A 14.198678 475A 14.717172 476A 14.726176 477A 15.324446 478A 16.385008 479A 17.403819 480A 18.065156 481A 19.978084 482A 52.427733 483A 76.593676 Final Occupation by Irrep: A DOCC [ 16 ] Energy converged. @DF-RHF Final Energy: -192.03570372627536 => Energetics <= Nuclear Repulsion Energy = 119.5672194482954040 One-Electron Energy = -497.2862664299780135 Two-Electron Energy = 185.6833432554072374 DFT Exchange-Correlation Energy = 0.0000000000000000 Empirical Dispersion Energy = 0.0000000000000000 PCM Polarization Energy = 0.0000000000000000 EFP Energy = 0.0000000000000000 Total Energy = -192.0357037262753579 Properties will be evaluated at 0.000000, 0.000000, 0.000000 Bohr Properties computed using the SCF density matrix Nuclear Dipole Moment: (a.u.) X: 93.5962 Y: -1.0288 Z: -0.0002 Electronic Dipole Moment: (a.u.) X: -92.2317 Y: 0.9998 Z: 0.0002 Dipole Moment: (a.u.) X: 1.3645 Y: -0.0290 Z: 0.0000 Total: 1.3648 Dipole Moment: (Debye) X: 3.4682 Y: -0.0737 Z: 0.0001 Total: 3.4689 *** tstop() called on cclearzn.chm.colostate.edu at Tue Jun 19 13:55:41 2018 Module time: user time = 76.36 seconds = 1.27 minutes system time = 0.84 seconds = 0.01 minutes total time = 77 seconds = 1.28 minutes Total time: user time = 62480.43 seconds = 1041.34 minutes system time = 555.73 seconds = 9.26 minutes total time = 63062 seconds = 1051.03 minutes //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>// // Monomer B HF // //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< Loading Basis Set <= Name: AUG-CC-PVTZ Role: ORBITAL Keyword: BASIS atoms 1, 3-4, 11 entry C line 221 file /home2/shreyac/psi4conda/share/psi4/basis/aug-cc-pvtz.gbs atoms 2 entry O line 313 file /home2/shreyac/psi4conda/share/psi4/basis/aug-cc-pvtz.gbs atoms 5-10, 12-14 entry H line 34 file /home2/shreyac/psi4conda/share/psi4/basis/aug-cc-pvtz.gbs atoms 15 entry F line 359 file /home2/shreyac/psi4conda/share/psi4/basis/aug-cc-pvtz.gbs --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, and Andy Simmonett RHF Reference 1 Threads, 22888 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Angstrom), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- C(Gh) 1.365466411403 -0.030040334686 0.000112337776 12.000000000000 O(Gh) 0.146882791403 -0.011177644686 0.000072127776 15.994914619560 C(Gh) 2.183631871403 -1.297645124686 -0.000057112224 12.000000000000 C(Gh) 2.139893841403 1.264749105314 -0.000052122224 12.000000000000 H(Gh) 2.830620251403 -1.320915204686 0.877681867776 1.007825032070 H(Gh) 1.528885801403 -2.163636744686 -0.001075712224 1.007825032070 H(Gh) 2.831821051403 -1.319805654686 -0.876964132224 1.007825032070 H(Gh) 2.785711181403 1.310083755314 0.877685907776 1.007825032070 H(Gh) 2.786949891403 1.309021125314 -0.876960092224 1.007825032070 H(Gh) 1.455975011403 2.107890745314 -0.001068402224 1.007825032070 C -3.241151658597 0.041265515314 -0.000037692224 12.000000000000 H -3.575749658597 0.938557515314 -0.514863692224 1.007825032070 H -3.589607658597 0.046498515314 1.029858307776 1.007825032070 H -3.603358658597 -0.845080484686 -0.515142692224 1.007825032070 F -1.852877645169 0.019777031358 0.000006141031 18.998403224000 Running in c1 symmetry. Rotational constants: A = 0.27258 B = 0.04150 C = 0.03676 [cm^-1] Rotational constants: A = 8171.69178 B = 1244.11568 C = 1101.88921 [MHz] Nuclear repulsion = 37.307369615258040 Charge = 0 Multiplicity = 1 Electrons = 18 Nalpha = 9 Nbeta = 9 ==> 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 = 0.00e+00 ==> Primary Basis <== Basis Set: AUG-CC-PVTZ Blend: AUG-CC-PVTZ Number of shells: 165 Number of basis function: 483 Number of Cartesian functions: 555 Spherical Harmonics?: true Max angular momentum: 3 => Loading Basis Set <= Name: (AUG-CC-PVTZ AUX) Role: JKFIT Keyword: DF_BASIS_SCF atoms 1, 3-4, 11 entry C line 161 file /home2/shreyac/psi4conda/share/psi4/basis/aug-cc-pvtz-jkfit.gbs atoms 2 entry O line 285 file /home2/shreyac/psi4conda/share/psi4/basis/aug-cc-pvtz-jkfit.gbs atoms 5-10, 12-14 entry H line 69 file /home2/shreyac/psi4conda/share/psi4/basis/aug-cc-pvtz-jkfit.gbs atoms 15 entry F line 347 file /home2/shreyac/psi4conda/share/psi4/basis/aug-cc-pvtz-jkfit.gbs ==> Pre-Iterations <== ------------------------------------------------------- Irrep Nso Nmo Nalpha Nbeta Ndocc Nsocc ------------------------------------------------------- A 483 483 0 0 0 0 ------------------------------------------------------- Total 483 483 9 9 9 0 ------------------------------------------------------- ==> Integral Setup <== ==> DFJK: Density-Fitted J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: No OpenMP threads: 1 Integrals threads: 1 Memory (MB): 17166 Algorithm: Core Integral Cache: LOAD Schwarz Cutoff: 1E-12 Fitting Condition: 1E-12 => Auxiliary Basis Set <= Basis Set: (AUG-CC-PVTZ AUX) Blend: AUG-CC-PVTZ-JKFIT Number of shells: 306 Number of basis function: 1038 Number of Cartesian functions: 1281 Spherical Harmonics?: true Max angular momentum: 4 Minimum eigenvalue in the overlap matrix is 1.6585497479E-05. 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 0: -139.35284724260131 -1.39353e+02 4.62199e-03 @DF-RHF iter 1: -139.00737499467226 3.45472e-01 8.80386e-04 @DF-RHF iter 2: -139.07115952947635 -6.37845e-02 6.10417e-04 DIIS @DF-RHF iter 3: -139.09527150084645 -2.41120e-02 9.40366e-05 DIIS @DF-RHF iter 4: -139.09727792354639 -2.00642e-03 2.47722e-05 DIIS @DF-RHF iter 5: -139.09743669049737 -1.58767e-04 6.83068e-06 DIIS @DF-RHF iter 6: -139.09744760664651 -1.09161e-05 1.96244e-06 DIIS @DF-RHF iter 7: -139.09744835284945 -7.46203e-07 3.57603e-07 DIIS @DF-RHF iter 8: -139.09744838552959 -3.26801e-08 7.17858e-08 DIIS @DF-RHF iter 9: -139.09744838697151 -1.44192e-09 1.39582e-08 DIIS @DF-RHF iter 10: -139.09744838702863 -5.71276e-11 3.78699e-09 DIIS ==> Post-Iterations <== Orbital Energies (a.u.) ----------------------- Doubly Occupied: 1A -26.277566 2A -11.306102 3A -1.584538 4A -0.955852 5A -0.694351 6A -0.694346 7A -0.672292 8A -0.532247 9A -0.532244 Virtual: 10A 0.024591 11A 0.032071 12A 0.036168 13A 0.042425 14A 0.050867 15A 0.052470 16A 0.054921 17A 0.068287 18A 0.074265 19A 0.079129 20A 0.094915 21A 0.107609 22A 0.108516 23A 0.109103 24A 0.121647 25A 0.127360 26A 0.132105 27A 0.135029 28A 0.138245 29A 0.140586 30A 0.150632 31A 0.159307 32A 0.166069 33A 0.186088 34A 0.191822 35A 0.203720 36A 0.217097 37A 0.217567 38A 0.218875 39A 0.224322 40A 0.235991 41A 0.236369 42A 0.259475 43A 0.262432 44A 0.265060 45A 0.282746 46A 0.288731 47A 0.309990 48A 0.311097 49A 0.320928 50A 0.324626 51A 0.326168 52A 0.330527 53A 0.332299 54A 0.335755 55A 0.343024 56A 0.350021 57A 0.351895 58A 0.356653 59A 0.356922 60A 0.367622 61A 0.374462 62A 0.378940 63A 0.382707 64A 0.389071 65A 0.396335 66A 0.398739 67A 0.405298 68A 0.416572 69A 0.421276 70A 0.433845 71A 0.436377 72A 0.447685 73A 0.448736 74A 0.455167 75A 0.464009 76A 0.466897 77A 0.468082 78A 0.481315 79A 0.493592 80A 0.494617 81A 0.498254 82A 0.508098 83A 0.513217 84A 0.520237 85A 0.529701 86A 0.532321 87A 0.539185 88A 0.550026 89A 0.555812 90A 0.570605 91A 0.576180 92A 0.588819 93A 0.594721 94A 0.614018 95A 0.619986 96A 0.640334 97A 0.641547 98A 0.655356 99A 0.660715 100A 0.661088 101A 0.672311 102A 0.675713 103A 0.682149 104A 0.686275 105A 0.694490 106A 0.704211 107A 0.711651 108A 0.715418 109A 0.739204 110A 0.749508 111A 0.769225 112A 0.798271 113A 0.812297 114A 0.814485 115A 0.836015 116A 0.847218 117A 0.864369 118A 0.884176 119A 0.907510 120A 0.913900 121A 0.937600 122A 0.939861 123A 0.946646 124A 0.950512 125A 0.954656 126A 0.967505 127A 0.969685 128A 0.994904 129A 0.997493 130A 1.003603 131A 1.011416 132A 1.017445 133A 1.027151 134A 1.029570 135A 1.035652 136A 1.036427 137A 1.047906 138A 1.054716 139A 1.062116 140A 1.065028 141A 1.066025 142A 1.080401 143A 1.080840 144A 1.086599 145A 1.091505 146A 1.100792 147A 1.101782 148A 1.116495 149A 1.117194 150A 1.127480 151A 1.136892 152A 1.141806 153A 1.152574 154A 1.160609 155A 1.171336 156A 1.175788 157A 1.176759 158A 1.182283 159A 1.193520 160A 1.202709 161A 1.211122 162A 1.217256 163A 1.232881 164A 1.241829 165A 1.248797 166A 1.255147 167A 1.255682 168A 1.265346 169A 1.275013 170A 1.280550 171A 1.282765 172A 1.298483 173A 1.313235 174A 1.327470 175A 1.331714 176A 1.333480 177A 1.350653 178A 1.354109 179A 1.355867 180A 1.373066 181A 1.384801 182A 1.393455 183A 1.397069 184A 1.426406 185A 1.431580 186A 1.446645 187A 1.460921 188A 1.490135 189A 1.500847 190A 1.526440 191A 1.539922 192A 1.540448 193A 1.555511 194A 1.579171 195A 1.581949 196A 1.587335 197A 1.595839 198A 1.605912 199A 1.611017 200A 1.625312 201A 1.628482 202A 1.656365 203A 1.656935 204A 1.665220 205A 1.676884 206A 1.694235 207A 1.732853 208A 1.733960 209A 1.742603 210A 1.753853 211A 1.778054 212A 1.783938 213A 1.803058 214A 1.829849 215A 1.839547 216A 1.849638 217A 1.857192 218A 1.898608 219A 1.904351 220A 1.906400 221A 1.924564 222A 1.939494 223A 1.940799 224A 1.950464 225A 1.966264 226A 2.017759 227A 2.019954 228A 2.024018 229A 2.034657 230A 2.067065 231A 2.074395 232A 2.079218 233A 2.087256 234A 2.108320 235A 2.112811 236A 2.117875 237A 2.123868 238A 2.127122 239A 2.149759 240A 2.155901 241A 2.169561 242A 2.173619 243A 2.210500 244A 2.215946 245A 2.241662 246A 2.248410 247A 2.262988 248A 2.276232 249A 2.317053 250A 2.365551 251A 2.391874 252A 2.399382 253A 2.406846 254A 2.412092 255A 2.448057 256A 2.482499 257A 2.512666 258A 2.513951 259A 2.516824 260A 2.580137 261A 2.606537 262A 2.617808 263A 2.662676 264A 2.675945 265A 2.692448 266A 2.705433 267A 2.718108 268A 2.727107 269A 2.741555 270A 2.754374 271A 2.809807 272A 2.814424 273A 2.825283 274A 2.890558 275A 2.904828 276A 2.913169 277A 2.939692 278A 2.983377 279A 2.991516 280A 2.992205 281A 3.030059 282A 3.077543 283A 3.141121 284A 3.162427 285A 3.181209 286A 3.185944 287A 3.208650 288A 3.214389 289A 3.264213 290A 3.327173 291A 3.340190 292A 3.381811 293A 3.394941 294A 3.414426 295A 3.436019 296A 3.511208 297A 3.515864 298A 3.543207 299A 3.588537 300A 3.606019 301A 3.618740 302A 3.626864 303A 3.666560 304A 3.711932 305A 3.779239 306A 3.841861 307A 3.844268 308A 3.868214 309A 3.884408 310A 3.884914 311A 3.952728 312A 3.978628 313A 4.019833 314A 4.039552 315A 4.050219 316A 4.061364 317A 4.066512 318A 4.121872 319A 4.129009 320A 4.140976 321A 4.155988 322A 4.195622 323A 4.202627 324A 4.209275 325A 4.232646 326A 4.239225 327A 4.253637 328A 4.256854 329A 4.258114 330A 4.265471 331A 4.322975 332A 4.329757 333A 4.349383 334A 4.356325 335A 4.366714 336A 4.392853 337A 4.439864 338A 4.457108 339A 4.477631 340A 4.492239 341A 4.513948 342A 4.520117 343A 4.543758 344A 4.563110 345A 4.575260 346A 4.604856 347A 4.612550 348A 4.613827 349A 4.624321 350A 4.691433 351A 4.708561 352A 4.718960 353A 4.752507 354A 4.766770 355A 4.775751 356A 4.780147 357A 4.784859 358A 4.792280 359A 4.820998 360A 4.823140 361A 4.862657 362A 4.880781 363A 4.898274 364A 4.909278 365A 4.927894 366A 4.931186 367A 4.934600 368A 4.949562 369A 5.006683 370A 5.014814 371A 5.031251 372A 5.058202 373A 5.090089 374A 5.128631 375A 5.140971 376A 5.149489 377A 5.156801 378A 5.182975 379A 5.205785 380A 5.210005 381A 5.273554 382A 5.307274 383A 5.308345 384A 5.369605 385A 5.392184 386A 5.406314 387A 5.430465 388A 5.464551 389A 5.492177 390A 5.534521 391A 5.540712 392A 5.542558 393A 5.554323 394A 5.582368 395A 5.646315 396A 5.646502 397A 5.655977 398A 5.656568 399A 5.661630 400A 5.706265 401A 5.735354 402A 5.751384 403A 5.752511 404A 5.766368 405A 5.779060 406A 5.786553 407A 5.793264 408A 5.937854 409A 5.967243 410A 5.990579 411A 6.006190 412A 6.042922 413A 6.144185 414A 6.145303 415A 6.227056 416A 6.231900 417A 6.239884 418A 6.269922 419A 6.321470 420A 6.336621 421A 6.449284 422A 6.476537 423A 6.566057 424A 6.568631 425A 6.603740 426A 6.711587 427A 6.807344 428A 6.859294 429A 6.992329 430A 7.032916 431A 7.203965 432A 7.229746 433A 7.264473 434A 7.383390 435A 7.609341 436A 7.652212 437A 7.807544 438A 7.826517 439A 7.856788 440A 7.863166 441A 7.869923 442A 7.882365 443A 8.041128 444A 8.046683 445A 8.209803 446A 8.218979 447A 8.278626 448A 8.388125 449A 8.388704 450A 8.494510 451A 8.567435 452A 8.977366 453A 8.991915 454A 9.000773 455A 9.260488 456A 9.277406 457A 9.293960 458A 9.487427 459A 9.490132 460A 9.661375 461A 9.718524 462A 9.880753 463A 9.925036 464A 9.954133 465A 10.052114 466A 10.060789 467A 10.137717 468A 10.260007 469A 10.378013 470A 10.393127 471A 10.505575 472A 10.622760 473A 10.999417 474A 12.109079 475A 12.734863 476A 12.909476 477A 14.287807 478A 15.976001 479A 17.585358 480A 50.872862 481A 52.251276 482A 55.729528 483A 68.225282 Final Occupation by Irrep: A DOCC [ 9 ] Energy converged. @DF-RHF Final Energy: -139.09744838702863 => Energetics <= Nuclear Repulsion Energy = 37.3073696152580396 One-Electron Energy = -266.3105607965959507 Two-Electron Energy = 89.9057427943092762 DFT Exchange-Correlation Energy = 0.0000000000000000 Empirical Dispersion Energy = 0.0000000000000000 PCM Polarization Energy = 0.0000000000000000 EFP Energy = 0.0000000000000000 Total Energy = -139.0974483870286349 Properties will be evaluated at 0.000000, 0.000000, 0.000000 Bohr Properties computed using the SCF density matrix Nuclear Dipole Moment: (a.u.) X: -88.6121 Y: 1.0688 Z: -0.0006 Electronic Dipole Moment: (a.u.) X: 87.7968 Y: -1.0561 Z: 0.0006 Dipole Moment: (a.u.) X: -0.8154 Y: 0.0126 Z: -0.0000 Total: 0.8155 Dipole Moment: (Debye) X: -2.0724 Y: 0.0321 Z: -0.0001 Total: 2.0727 *** tstop() called on cclearzn.chm.colostate.edu at Tue Jun 19 13:56:44 2018 Module time: user time = 62.21 seconds = 1.04 minutes system time = 0.71 seconds = 0.01 minutes total time = 63 seconds = 1.05 minutes Total time: user time = 62542.65 seconds = 1042.38 minutes system time = 556.48 seconds = 9.27 minutes total time = 63125 seconds = 1052.08 minutes => Loading Basis Set <= Name: (AUG-CC-PVTZ AUX) Role: RIFIT Keyword: DF_BASIS_SAPT atoms 1, 3-4, 11 entry C line 147 file /home2/shreyac/psi4conda/share/psi4/basis/aug-cc-pvtz-ri.gbs atoms 2 entry O line 263 file /home2/shreyac/psi4conda/share/psi4/basis/aug-cc-pvtz-ri.gbs atoms 5-10, 12-14 entry H line 29 file /home2/shreyac/psi4conda/share/psi4/basis/aug-cc-pvtz-ri.gbs atoms 15 entry F line 321 file /home2/shreyac/psi4conda/share/psi4/basis/aug-cc-pvtz-ri.gbs //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>// // SAPT2+3 // //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>// // Dimer HF // //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< Loading Basis Set <= Name: AUG-CC-PVTZ Role: ORBITAL Keyword: BASIS atoms 1, 3-4, 11 entry C line 234 file /home2/shreyac/psi4conda/share/psi4/basis/aug-cc-pvtz.gbs atoms 2 entry O line 326 file /home2/shreyac/psi4conda/share/psi4/basis/aug-cc-pvtz.gbs atoms 5-10, 12-14 entry H line 35 file /home2/shreyac/psi4conda/share/psi4/basis/aug-cc-pvtz.gbs atoms 15 entry F line 372 file /home2/shreyac/psi4conda/share/psi4/basis/aug-cc-pvtz.gbs --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, and Andy Simmonett RHF Reference 1 Threads, 22888 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Angstrom), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- C 1.365466411403 -0.030040334686 0.000112337776 12.000000000000 O 0.146882791403 -0.011177644686 0.000072127776 15.994914619560 C 2.183631871403 -1.297645124686 -0.000057112224 12.000000000000 C 2.139893841403 1.264749105314 -0.000052122224 12.000000000000 H 2.830620251403 -1.320915204686 0.877681867776 1.007825032070 H 1.528885801403 -2.163636744686 -0.001075712224 1.007825032070 H 2.831821051403 -1.319805654686 -0.876964132224 1.007825032070 H 2.785711181403 1.310083755314 0.877685907776 1.007825032070 H 2.786949891403 1.309021125314 -0.876960092224 1.007825032070 H 1.455975011403 2.107890745314 -0.001068402224 1.007825032070 C -3.241151658597 0.041265515314 -0.000037692224 12.000000000000 H -3.575749658597 0.938557515314 -0.514863692224 1.007825032070 H -3.589607658597 0.046498515314 1.029858307776 1.007825032070 H -3.603358658597 -0.845080484686 -0.515142692224 1.007825032070 F -1.852877645169 0.019777031358 0.000006141031 18.998403224000 Running in c1 symmetry. Rotational constants: A = 0.27258 B = 0.04150 C = 0.03676 [cm^-1] Rotational constants: A = 8171.69178 B = 1244.11568 C = 1101.88921 [MHz] Nuclear repulsion = 236.250112684936255 Charge = 0 Multiplicity = 1 Electrons = 50 Nalpha = 25 Nbeta = 25 ==> 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 = 0.00e+00 ==> Primary Basis <== Basis Set: AUG-CC-PVTZ Blend: AUG-CC-PVTZ Number of shells: 165 Number of basis function: 483 Number of Cartesian functions: 555 Spherical Harmonics?: true Max angular momentum: 3 => Loading Basis Set <= Name: (AUG-CC-PVTZ AUX) Role: JKFIT Keyword: DF_BASIS_SCF atoms 1, 3-4, 11 entry C line 161 file /home2/shreyac/psi4conda/share/psi4/basis/aug-cc-pvtz-jkfit.gbs atoms 2 entry O line 285 file /home2/shreyac/psi4conda/share/psi4/basis/aug-cc-pvtz-jkfit.gbs atoms 5-10, 12-14 entry H line 69 file /home2/shreyac/psi4conda/share/psi4/basis/aug-cc-pvtz-jkfit.gbs atoms 15 entry F line 347 file /home2/shreyac/psi4conda/share/psi4/basis/aug-cc-pvtz-jkfit.gbs ==> Pre-Iterations <== ------------------------------------------------------- Irrep Nso Nmo Nalpha Nbeta Ndocc Nsocc ------------------------------------------------------- A 483 483 0 0 0 0 ------------------------------------------------------- Total 483 483 25 25 25 0 ------------------------------------------------------- ==> Integral Setup <== ==> DFJK: Density-Fitted J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: No OpenMP threads: 1 Integrals threads: 1 Memory (MB): 17166 Algorithm: Core Integral Cache: SAVE Schwarz Cutoff: 1E-12 Fitting Condition: 1E-12 => Auxiliary Basis Set <= Basis Set: (AUG-CC-PVTZ AUX) Blend: AUG-CC-PVTZ-JKFIT Number of shells: 306 Number of basis function: 1038 Number of Cartesian functions: 1281 Spherical Harmonics?: true Max angular momentum: 4 Minimum eigenvalue in the overlap matrix is 1.6585497479E-05. 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 0: -333.20644094482236 -3.33206e+02 9.26211e-03 @DF-RHF iter 1: -330.86046886528004 2.34597e+00 1.26860e-03 @DF-RHF iter 2: -331.01159776555062 -1.51129e-01 9.68682e-04 DIIS @DF-RHF iter 3: -331.08567349363511 -7.40757e-02 1.83729e-04 DIIS @DF-RHF iter 4: -331.09463674832875 -8.96325e-03 8.73955e-05 DIIS @DF-RHF iter 5: -331.09646120146192 -1.82445e-03 3.48425e-05 DIIS @DF-RHF iter 6: -331.09688151044509 -4.20309e-04 1.47498e-05 DIIS @DF-RHF iter 7: -331.09693291515475 -5.14047e-05 4.45335e-06 DIIS @DF-RHF iter 8: -331.09693856003025 -5.64488e-06 1.10967e-06 DIIS @DF-RHF iter 9: -331.09693889630995 -3.36280e-07 2.96101e-07 DIIS @DF-RHF iter 10: -331.09693893012400 -3.38140e-08 1.26217e-07 DIIS @DF-RHF iter 11: -331.09693893827688 -8.15288e-09 6.33537e-08 DIIS @DF-RHF iter 12: -331.09693894119084 -2.91396e-09 2.73198e-08 DIIS @DF-RHF iter 13: -331.09693894181868 -6.27836e-10 7.84817e-09 DIIS ==> Post-Iterations <== Orbital Energies (a.u.) ----------------------- Doubly Occupied: 1A -26.238127 2A -20.521014 3A -11.313452 4A -11.278816 5A -11.226568 6A -11.222460 7A -1.552061 8A -1.363291 9A -1.034055 10A -0.958211 11A -0.932508 12A -0.739578 13A -0.664550 14A -0.663766 15A -0.663729 16A -0.629764 17A -0.613568 18A -0.593713 19A -0.551472 20A -0.532419 21A -0.527977 22A -0.506230 23A -0.504495 24A -0.465744 25A -0.396817 Virtual: 26A 0.028883 27A 0.037220 28A 0.038308 29A 0.042127 30A 0.054144 31A 0.055299 32A 0.057075 33A 0.064249 34A 0.074475 35A 0.082966 36A 0.107364 37A 0.115782 38A 0.124054 39A 0.127555 40A 0.128492 41A 0.134105 42A 0.137359 43A 0.139047 44A 0.142873 45A 0.143801 46A 0.154315 47A 0.164275 48A 0.167958 49A 0.171813 50A 0.183619 51A 0.200145 52A 0.205343 53A 0.225358 54A 0.229917 55A 0.230988 56A 0.237908 57A 0.252380 58A 0.254296 59A 0.265877 60A 0.286059 61A 0.286936 62A 0.299387 63A 0.304338 64A 0.309533 65A 0.314976 66A 0.328337 67A 0.340213 68A 0.341119 69A 0.347447 70A 0.351191 71A 0.352825 72A 0.355553 73A 0.359409 74A 0.361099 75A 0.363848 76A 0.364542 77A 0.368970 78A 0.369794 79A 0.375652 80A 0.383977 81A 0.398398 82A 0.404090 83A 0.405370 84A 0.410559 85A 0.427142 86A 0.428512 87A 0.432205 88A 0.434801 89A 0.437973 90A 0.448820 91A 0.450439 92A 0.458249 93A 0.473217 94A 0.473787 95A 0.483520 96A 0.485330 97A 0.486551 98A 0.492247 99A 0.497298 100A 0.501450 101A 0.510142 102A 0.534743 103A 0.537034 104A 0.547830 105A 0.553790 106A 0.555284 107A 0.566925 108A 0.576298 109A 0.577827 110A 0.604944 111A 0.606056 112A 0.611485 113A 0.626925 114A 0.634583 115A 0.640417 116A 0.659301 117A 0.665379 118A 0.667826 119A 0.695402 120A 0.702215 121A 0.721980 122A 0.747418 123A 0.773388 124A 0.775470 125A 0.783447 126A 0.785195 127A 0.801347 128A 0.806195 129A 0.827880 130A 0.834059 131A 0.835098 132A 0.843826 133A 0.845547 134A 0.853575 135A 0.860022 136A 0.860602 137A 0.872476 138A 0.887047 139A 0.901535 140A 0.904542 141A 0.907710 142A 0.914395 143A 0.921386 144A 0.938667 145A 0.940209 146A 0.942813 147A 0.952362 148A 0.963289 149A 0.965922 150A 0.968141 151A 0.969358 152A 0.981453 153A 0.989766 154A 1.001685 155A 1.010311 156A 1.021065 157A 1.037496 158A 1.040330 159A 1.049862 160A 1.054037 161A 1.066097 162A 1.068737 163A 1.074694 164A 1.080183 165A 1.083911 166A 1.086509 167A 1.096447 168A 1.109293 169A 1.115182 170A 1.119941 171A 1.130521 172A 1.133601 173A 1.140860 174A 1.146010 175A 1.155545 176A 1.173940 177A 1.191315 178A 1.195017 179A 1.195344 180A 1.212681 181A 1.213050 182A 1.215518 183A 1.221514 184A 1.233186 185A 1.245251 186A 1.247399 187A 1.259212 188A 1.267173 189A 1.277408 190A 1.280618 191A 1.284018 192A 1.291501 193A 1.312764 194A 1.346963 195A 1.350965 196A 1.367230 197A 1.380429 198A 1.402202 199A 1.416347 200A 1.429226 201A 1.445837 202A 1.463942 203A 1.482280 204A 1.491544 205A 1.501811 206A 1.530237 207A 1.537977 208A 1.541260 209A 1.554184 210A 1.564138 211A 1.575047 212A 1.587593 213A 1.600560 214A 1.608443 215A 1.614647 216A 1.616544 217A 1.639880 218A 1.651929 219A 1.660725 220A 1.670895 221A 1.674329 222A 1.676543 223A 1.681961 224A 1.693257 225A 1.697239 226A 1.700542 227A 1.716003 228A 1.728069 229A 1.734745 230A 1.742610 231A 1.764276 232A 1.781067 233A 1.804198 234A 1.815019 235A 1.817891 236A 1.824351 237A 1.839966 238A 1.842641 239A 1.852061 240A 1.878086 241A 1.880226 242A 1.886230 243A 1.907951 244A 1.916318 245A 1.927392 246A 1.936113 247A 1.942156 248A 1.964669 249A 1.981572 250A 1.997490 251A 2.024416 252A 2.026300 253A 2.053897 254A 2.065591 255A 2.082511 256A 2.100953 257A 2.119471 258A 2.139373 259A 2.158404 260A 2.176931 261A 2.191605 262A 2.206929 263A 2.209078 264A 2.218235 265A 2.221291 266A 2.241994 267A 2.261912 268A 2.266788 269A 2.275810 270A 2.300084 271A 2.330211 272A 2.373075 273A 2.392716 274A 2.427362 275A 2.436964 276A 2.492626 277A 2.513926 278A 2.531106 279A 2.590322 280A 2.638224 281A 2.671945 282A 2.700847 283A 2.709431 284A 2.745622 285A 2.757610 286A 2.812290 287A 2.852033 288A 2.971267 289A 2.982088 290A 2.992880 291A 3.006140 292A 3.014828 293A 3.032030 294A 3.037005 295A 3.158657 296A 3.161995 297A 3.169912 298A 3.186324 299A 3.204747 300A 3.208809 301A 3.236120 302A 3.238874 303A 3.239975 304A 3.332084 305A 3.349680 306A 3.395837 307A 3.402867 308A 3.408140 309A 3.414081 310A 3.427710 311A 3.453161 312A 3.467590 313A 3.493286 314A 3.498403 315A 3.511018 316A 3.540950 317A 3.565159 318A 3.566031 319A 3.570607 320A 3.599384 321A 3.611901 322A 3.623009 323A 3.627716 324A 3.659757 325A 3.670251 326A 3.671383 327A 3.679940 328A 3.683785 329A 3.708984 330A 3.720141 331A 3.732117 332A 3.744006 333A 3.764076 334A 3.796376 335A 3.826677 336A 3.839164 337A 3.846994 338A 3.886183 339A 3.897245 340A 3.902972 341A 3.917408 342A 3.940415 343A 3.950444 344A 3.965563 345A 3.978992 346A 3.993855 347A 4.001793 348A 4.006055 349A 4.041917 350A 4.047035 351A 4.052448 352A 4.061393 353A 4.085755 354A 4.120207 355A 4.129134 356A 4.138006 357A 4.147637 358A 4.160214 359A 4.175269 360A 4.212165 361A 4.228153 362A 4.235671 363A 4.239149 364A 4.242425 365A 4.258505 366A 4.306835 367A 4.307035 368A 4.401507 369A 4.412431 370A 4.420793 371A 4.440079 372A 4.471894 373A 4.479989 374A 4.485247 375A 4.490625 376A 4.514924 377A 4.538697 378A 4.591010 379A 4.593090 380A 4.661290 381A 4.677098 382A 4.700144 383A 4.738618 384A 4.759492 385A 4.766916 386A 4.773921 387A 4.791596 388A 4.804252 389A 4.822328 390A 4.826003 391A 4.852490 392A 4.864045 393A 4.888174 394A 4.900763 395A 4.920665 396A 4.949747 397A 4.953918 398A 4.966238 399A 4.977802 400A 5.011036 401A 5.045804 402A 5.063892 403A 5.074364 404A 5.110860 405A 5.152880 406A 5.196010 407A 5.200441 408A 5.214348 409A 5.224804 410A 5.239223 411A 5.261578 412A 5.328076 413A 5.331688 414A 5.343032 415A 5.384814 416A 5.398615 417A 5.407352 418A 5.424336 419A 5.470311 420A 5.480405 421A 5.597802 422A 5.632663 423A 5.650006 424A 5.670679 425A 5.676686 426A 5.682598 427A 5.691515 428A 5.760627 429A 5.763024 430A 5.789320 431A 5.812944 432A 5.828745 433A 5.836064 434A 5.932649 435A 5.980479 436A 6.028376 437A 6.045216 438A 6.074050 439A 6.149084 440A 6.151649 441A 6.165191 442A 6.173773 443A 6.177331 444A 6.201622 445A 6.281418 446A 6.492869 447A 6.588826 448A 6.590904 449A 6.695237 450A 6.699899 451A 6.744287 452A 6.759614 453A 6.769303 454A 6.807702 455A 7.078736 456A 7.129452 457A 7.284428 458A 7.368055 459A 7.488949 460A 7.493856 461A 7.623653 462A 7.764499 463A 8.014290 464A 8.030127 465A 8.168418 466A 9.013367 467A 9.027633 468A 9.305720 469A 9.305919 470A 9.525954 471A 9.526965 472A 9.680751 473A 9.734263 474A 9.956897 475A 9.976271 476A 10.164142 477A 10.430763 478A 15.309349 479A 15.966110 480A 17.413404 481A 17.593225 482A 18.095420 483A 19.987360 Final Occupation by Irrep: A DOCC [ 25 ] Energy converged. @DF-RHF Final Energy: -331.09693894181868 => Energetics <= Nuclear Repulsion Energy = 236.2501126849362549 One-Electron Energy = -923.3053301068055134 Two-Electron Energy = 355.9582784800505237 DFT Exchange-Correlation Energy = 0.0000000000000000 Empirical Dispersion Energy = 0.0000000000000000 PCM Polarization Energy = 0.0000000000000000 EFP Energy = 0.0000000000000000 Total Energy = -331.0969389418186779 Properties will be evaluated at 0.000000, 0.000000, 0.000000 Bohr Properties computed using the SCF density matrix Nuclear Dipole Moment: (a.u.) X: 4.9841 Y: 0.0400 Z: -0.0008 Electronic Dipole Moment: (a.u.) X: -4.4466 Y: -0.0583 Z: 0.0011 Dipole Moment: (a.u.) X: 0.5375 Y: -0.0183 Z: 0.0003 Total: 0.5378 Dipole Moment: (Debye) X: 1.3661 Y: -0.0466 Z: 0.0006 Total: 1.3669 *** tstop() called on cclearzn.chm.colostate.edu at Tue Jun 19 16:49:05 2018 Module time: user time = 108.65 seconds = 1.81 minutes system time = 1.43 seconds = 0.02 minutes total time = 111 seconds = 1.85 minutes Total time: user time = 72788.99 seconds = 1213.15 minutes system time = 646.97 seconds = 10.78 minutes total time = 73466 seconds = 1224.43 minutes //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>// // Monomer A HF // //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< Loading Basis Set <= Name: AUG-CC-PVTZ Role: ORBITAL Keyword: BASIS atoms 1, 3-4, 11 entry C line 234 file /home2/shreyac/psi4conda/share/psi4/basis/aug-cc-pvtz.gbs atoms 2 entry O line 326 file /home2/shreyac/psi4conda/share/psi4/basis/aug-cc-pvtz.gbs atoms 5-10, 12-14 entry H line 35 file /home2/shreyac/psi4conda/share/psi4/basis/aug-cc-pvtz.gbs atoms 15 entry F line 372 file /home2/shreyac/psi4conda/share/psi4/basis/aug-cc-pvtz.gbs --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, and Andy Simmonett RHF Reference 1 Threads, 22888 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Angstrom), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- C 1.365466411403 -0.030040334686 0.000112337776 12.000000000000 O 0.146882791403 -0.011177644686 0.000072127776 15.994914619560 C 2.183631871403 -1.297645124686 -0.000057112224 12.000000000000 C 2.139893841403 1.264749105314 -0.000052122224 12.000000000000 H 2.830620251403 -1.320915204686 0.877681867776 1.007825032070 H 1.528885801403 -2.163636744686 -0.001075712224 1.007825032070 H 2.831821051403 -1.319805654686 -0.876964132224 1.007825032070 H 2.785711181403 1.310083755314 0.877685907776 1.007825032070 H 2.786949891403 1.309021125314 -0.876960092224 1.007825032070 H 1.455975011403 2.107890745314 -0.001068402224 1.007825032070 C(Gh) -3.241151658597 0.041265515314 -0.000037692224 12.000000000000 H(Gh) -3.575749658597 0.938557515314 -0.514863692224 1.007825032070 H(Gh) -3.589607658597 0.046498515314 1.029858307776 1.007825032070 H(Gh) -3.603358658597 -0.845080484686 -0.515142692224 1.007825032070 F(Gh) -1.852877645169 0.019777031358 0.000006141031 18.998403224000 Running in c1 symmetry. Rotational constants: A = 0.27258 B = 0.04150 C = 0.03676 [cm^-1] Rotational constants: A = 8171.69178 B = 1244.11568 C = 1101.88921 [MHz] Nuclear repulsion = 119.567219448295404 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-08 Density threshold = 1.00e-08 Integral threshold = 0.00e+00 ==> Primary Basis <== Basis Set: AUG-CC-PVTZ Blend: AUG-CC-PVTZ Number of shells: 165 Number of basis function: 483 Number of Cartesian functions: 555 Spherical Harmonics?: true Max angular momentum: 3 => Loading Basis Set <= Name: (AUG-CC-PVTZ AUX) Role: JKFIT Keyword: DF_BASIS_SCF atoms 1, 3-4, 11 entry C line 161 file /home2/shreyac/psi4conda/share/psi4/basis/aug-cc-pvtz-jkfit.gbs atoms 2 entry O line 285 file /home2/shreyac/psi4conda/share/psi4/basis/aug-cc-pvtz-jkfit.gbs atoms 5-10, 12-14 entry H line 69 file /home2/shreyac/psi4conda/share/psi4/basis/aug-cc-pvtz-jkfit.gbs atoms 15 entry F line 347 file /home2/shreyac/psi4conda/share/psi4/basis/aug-cc-pvtz-jkfit.gbs ==> Pre-Iterations <== ------------------------------------------------------- Irrep Nso Nmo Nalpha Nbeta Ndocc Nsocc ------------------------------------------------------- A 483 483 0 0 0 0 ------------------------------------------------------- Total 483 483 16 16 16 0 ------------------------------------------------------- ==> Integral Setup <== ==> DFJK: Density-Fitted J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: No OpenMP threads: 1 Integrals threads: 1 Memory (MB): 17166 Algorithm: Core Integral Cache: LOAD Schwarz Cutoff: 1E-12 Fitting Condition: 1E-12 => Auxiliary Basis Set <= Basis Set: (AUG-CC-PVTZ AUX) Blend: AUG-CC-PVTZ-JKFIT Number of shells: 306 Number of basis function: 1038 Number of Cartesian functions: 1281 Spherical Harmonics?: true Max angular momentum: 4 Minimum eigenvalue in the overlap matrix is 1.6585497479E-05. 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 0: -193.64931509655148 -1.93649e+02 7.85270e-03 @DF-RHF iter 1: -191.86632640147906 1.78299e+00 1.03271e-03 @DF-RHF iter 2: -191.97261467321323 -1.06288e-01 8.23026e-04 DIIS @DF-RHF iter 3: -192.02681044581132 -5.41958e-02 1.47207e-04 DIIS @DF-RHF iter 4: -192.03393646160828 -7.12602e-03 7.31962e-05 DIIS @DF-RHF iter 5: -192.03537334161524 -1.43688e-03 2.98630e-05 DIIS @DF-RHF iter 6: -192.03568160713655 -3.08266e-04 8.13448e-06 DIIS @DF-RHF iter 7: -192.03570269605328 -2.10889e-05 1.72216e-06 DIIS @DF-RHF iter 8: -192.03570366123694 -9.65184e-07 3.53476e-07 DIIS @DF-RHF iter 9: -192.03570371002621 -4.87893e-08 1.37796e-07 DIIS @DF-RHF iter 10: -192.03570372104068 -1.10145e-08 7.42800e-08 DIIS @DF-RHF iter 11: -192.03570372577815 -4.73747e-09 2.49154e-08 DIIS @DF-RHF iter 12: -192.03570372627536 -4.97209e-10 3.88271e-09 DIIS ==> Post-Iterations <== Orbital Energies (a.u.) ----------------------- Doubly Occupied: 1A -20.545156 2A -11.333077 3A -11.237320 4A -11.233233 5A -1.381561 6A -1.045682 7A -0.969399 8A -0.742305 9A -0.644705 10A -0.637426 11A -0.625445 12A -0.562581 13A -0.561573 14A -0.538824 15A -0.486715 16A -0.414788 Virtual: 17A 0.024904 18A 0.035635 19A 0.036320 20A 0.038831 21A 0.054076 22A 0.055542 23A 0.056705 24A 0.061259 25A 0.074299 26A 0.080464 27A 0.106198 28A 0.111014 29A 0.116910 30A 0.120371 31A 0.122805 32A 0.124219 33A 0.127735 34A 0.133871 35A 0.136935 36A 0.140219 37A 0.149377 38A 0.159481 39A 0.161080 40A 0.162373 41A 0.177858 42A 0.193011 43A 0.201659 44A 0.223754 45A 0.231095 46A 0.238024 47A 0.242825 48A 0.244425 49A 0.254468 50A 0.260489 51A 0.278364 52A 0.284033 53A 0.293340 54A 0.300647 55A 0.307006 56A 0.307847 57A 0.321476 58A 0.323145 59A 0.328568 60A 0.336400 61A 0.337666 62A 0.343326 63A 0.351920 64A 0.353551 65A 0.355571 66A 0.358092 67A 0.362924 68A 0.363003 69A 0.370364 70A 0.371948 71A 0.379251 72A 0.382176 73A 0.396210 74A 0.405553 75A 0.410626 76A 0.419366 77A 0.423249 78A 0.431495 79A 0.437490 80A 0.443117 81A 0.444158 82A 0.454652 83A 0.459120 84A 0.466773 85A 0.470236 86A 0.477776 87A 0.478203 88A 0.487128 89A 0.487473 90A 0.491034 91A 0.496356 92A 0.503502 93A 0.520716 94A 0.526555 95A 0.543266 96A 0.556494 97A 0.568103 98A 0.569350 99A 0.587045 100A 0.593195 101A 0.602398 102A 0.603520 103A 0.610023 104A 0.625708 105A 0.629109 106A 0.634792 107A 0.655103 108A 0.659650 109A 0.666474 110A 0.689744 111A 0.695109 112A 0.697561 113A 0.711792 114A 0.741637 115A 0.765568 116A 0.765636 117A 0.776342 118A 0.779697 119A 0.794462 120A 0.824043 121A 0.835537 122A 0.836099 123A 0.843724 124A 0.851958 125A 0.857435 126A 0.876450 127A 0.883290 128A 0.894775 129A 0.899968 130A 0.902295 131A 0.911848 132A 0.927070 133A 0.929674 134A 0.934477 135A 0.940784 136A 0.945862 137A 0.955582 138A 0.957558 139A 0.960141 140A 0.971372 141A 0.987961 142A 0.991887 143A 1.008260 144A 1.013688 145A 1.029066 146A 1.032917 147A 1.036448 148A 1.045342 149A 1.060926 150A 1.064642 151A 1.071325 152A 1.082110 153A 1.084646 154A 1.090213 155A 1.096084 156A 1.101299 157A 1.108221 158A 1.110429 159A 1.121197 160A 1.128122 161A 1.128532 162A 1.135939 163A 1.148507 164A 1.155561 165A 1.156150 166A 1.162198 167A 1.165596 168A 1.175480 169A 1.187727 170A 1.196193 171A 1.206382 172A 1.214527 173A 1.221734 174A 1.233235 175A 1.239877 176A 1.245402 177A 1.253066 178A 1.267914 179A 1.272733 180A 1.282171 181A 1.301908 182A 1.305966 183A 1.314992 184A 1.327025 185A 1.345244 186A 1.366599 187A 1.375699 188A 1.379414 189A 1.389932 190A 1.412649 191A 1.423093 192A 1.425948 193A 1.430564 194A 1.433913 195A 1.454117 196A 1.469627 197A 1.475449 198A 1.477504 199A 1.507649 200A 1.515883 201A 1.527484 202A 1.535471 203A 1.550372 204A 1.558392 205A 1.570002 206A 1.580061 207A 1.592019 208A 1.607843 209A 1.649766 210A 1.655648 211A 1.656415 212A 1.673313 213A 1.681238 214A 1.698439 215A 1.704145 216A 1.722731 217A 1.733502 218A 1.740198 219A 1.761986 220A 1.781215 221A 1.791024 222A 1.800998 223A 1.805174 224A 1.806459 225A 1.831434 226A 1.834815 227A 1.841738 228A 1.874696 229A 1.881230 230A 1.883639 231A 1.899830 232A 1.904679 233A 1.908338 234A 1.914373 235A 1.952329 236A 1.974760 237A 1.976855 238A 1.986307 239A 2.023804 240A 2.028760 241A 2.033015 242A 2.067540 243A 2.070655 244A 2.082773 245A 2.090020 246A 2.095628 247A 2.114899 248A 2.128249 249A 2.145773 250A 2.174916 251A 2.188359 252A 2.200324 253A 2.207303 254A 2.221012 255A 2.228582 256A 2.244667 257A 2.252813 258A 2.262218 259A 2.285419 260A 2.310747 261A 2.318756 262A 2.363330 263A 2.378344 264A 2.386533 265A 2.419601 266A 2.470016 267A 2.476762 268A 2.487421 269A 2.507701 270A 2.521421 271A 2.533345 272A 2.635300 273A 2.659963 274A 2.695150 275A 2.699708 276A 2.723779 277A 2.731890 278A 2.750917 279A 2.773695 280A 2.815543 281A 2.850279 282A 2.965027 283A 2.998882 284A 3.004087 285A 3.021054 286A 3.041156 287A 3.156462 288A 3.161027 289A 3.196603 290A 3.207298 291A 3.319842 292A 3.338444 293A 3.353092 294A 3.375271 295A 3.387791 296A 3.395925 297A 3.409053 298A 3.429686 299A 3.438977 300A 3.458227 301A 3.487430 302A 3.538066 303A 3.550672 304A 3.558083 305A 3.595583 306A 3.611122 307A 3.641041 308A 3.656571 309A 3.663514 310A 3.668227 311A 3.676108 312A 3.689372 313A 3.703590 314A 3.717804 315A 3.725678 316A 3.731470 317A 3.784016 318A 3.811581 319A 3.830690 320A 3.851155 321A 3.878410 322A 3.893672 323A 3.920606 324A 3.932211 325A 3.950651 326A 3.956949 327A 3.969631 328A 3.978909 329A 3.980640 330A 3.985118 331A 3.998571 332A 4.027685 333A 4.053576 334A 4.074257 335A 4.081073 336A 4.091769 337A 4.100886 338A 4.114391 339A 4.120159 340A 4.138064 341A 4.148876 342A 4.152165 343A 4.164706 344A 4.174161 345A 4.197087 346A 4.205986 347A 4.219725 348A 4.229121 349A 4.238128 350A 4.248407 351A 4.290530 352A 4.312560 353A 4.327254 354A 4.417847 355A 4.420882 356A 4.428494 357A 4.435847 358A 4.466718 359A 4.468461 360A 4.476195 361A 4.477389 362A 4.511012 363A 4.525728 364A 4.561482 365A 4.570923 366A 4.608221 367A 4.608444 368A 4.652019 369A 4.663881 370A 4.677499 371A 4.716396 372A 4.729114 373A 4.754604 374A 4.784973 375A 4.808154 376A 4.831513 377A 4.838232 378A 4.841116 379A 4.858494 380A 4.860649 381A 4.889024 382A 4.907563 383A 4.947213 384A 4.955498 385A 4.960863 386A 5.003428 387A 5.044505 388A 5.060050 389A 5.089376 390A 5.106441 391A 5.128713 392A 5.184892 393A 5.187081 394A 5.223582 395A 5.229190 396A 5.263291 397A 5.301322 398A 5.314215 399A 5.323124 400A 5.356024 401A 5.371990 402A 5.380750 403A 5.386511 404A 5.392208 405A 5.413417 406A 5.417870 407A 5.460896 408A 5.468008 409A 5.475681 410A 5.497282 411A 5.505882 412A 5.574967 413A 5.593132 414A 5.622641 415A 5.641223 416A 5.674801 417A 5.755429 418A 5.765643 419A 5.797170 420A 5.903542 421A 5.960948 422A 5.990725 423A 6.014977 424A 6.016225 425A 6.027707 426A 6.032285 427A 6.141222 428A 6.145562 429A 6.158030 430A 6.196081 431A 6.264477 432A 6.270473 433A 6.299373 434A 6.302142 435A 6.477252 436A 6.681167 437A 6.685235 438A 6.733037 439A 6.746716 440A 6.754652 441A 6.784065 442A 6.789266 443A 6.802223 444A 7.057362 445A 7.063587 446A 7.125808 447A 7.200076 448A 7.361380 449A 7.469533 450A 7.472201 451A 7.616862 452A 7.737013 453A 7.759198 454A 7.762766 455A 7.827319 456A 8.009110 457A 8.119351 458A 8.149860 459A 8.155697 460A 8.370528 461A 10.250128 462A 10.349157 463A 10.450466 464A 10.677600 465A 10.678026 466A 11.121853 467A 11.163534 468A 11.531406 469A 12.547185 470A 13.143126 471A 13.143837 472A 13.511184 473A 13.540546 474A 14.198678 475A 14.717172 476A 14.726176 477A 15.324446 478A 16.385008 479A 17.403819 480A 18.065156 481A 19.978084 482A 52.427733 483A 76.593676 Final Occupation by Irrep: A DOCC [ 16 ] Energy converged. @DF-RHF Final Energy: -192.03570372627536 => Energetics <= Nuclear Repulsion Energy = 119.5672194482954040 One-Electron Energy = -497.2862664299780135 Two-Electron Energy = 185.6833432554072374 DFT Exchange-Correlation Energy = 0.0000000000000000 Empirical Dispersion Energy = 0.0000000000000000 PCM Polarization Energy = 0.0000000000000000 EFP Energy = 0.0000000000000000 Total Energy = -192.0357037262753579 Properties will be evaluated at 0.000000, 0.000000, 0.000000 Bohr Properties computed using the SCF density matrix Nuclear Dipole Moment: (a.u.) X: 93.5962 Y: -1.0288 Z: -0.0002 Electronic Dipole Moment: (a.u.) X: -92.2317 Y: 0.9998 Z: 0.0002 Dipole Moment: (a.u.) X: 1.3645 Y: -0.0290 Z: 0.0000 Total: 1.3648 Dipole Moment: (Debye) X: 3.4682 Y: -0.0737 Z: 0.0001 Total: 3.4689 *** tstop() called on cclearzn.chm.colostate.edu at Tue Jun 19 16:50:23 2018 Module time: user time = 77.11 seconds = 1.29 minutes system time = 0.87 seconds = 0.01 minutes total time = 78 seconds = 1.30 minutes Total time: user time = 72866.11 seconds = 1214.44 minutes system time = 647.85 seconds = 10.80 minutes total time = 73544 seconds = 1225.73 minutes //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>// // Monomer B HF // //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< Loading Basis Set <= Name: AUG-CC-PVTZ Role: ORBITAL Keyword: BASIS atoms 1, 3-4, 11 entry C line 234 file /home2/shreyac/psi4conda/share/psi4/basis/aug-cc-pvtz.gbs atoms 2 entry O line 326 file /home2/shreyac/psi4conda/share/psi4/basis/aug-cc-pvtz.gbs atoms 5-10, 12-14 entry H line 35 file /home2/shreyac/psi4conda/share/psi4/basis/aug-cc-pvtz.gbs atoms 15 entry F line 372 file /home2/shreyac/psi4conda/share/psi4/basis/aug-cc-pvtz.gbs --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, and Andy Simmonett RHF Reference 1 Threads, 22888 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Angstrom), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- C(Gh) 1.365466411403 -0.030040334686 0.000112337776 12.000000000000 O(Gh) 0.146882791403 -0.011177644686 0.000072127776 15.994914619560 C(Gh) 2.183631871403 -1.297645124686 -0.000057112224 12.000000000000 C(Gh) 2.139893841403 1.264749105314 -0.000052122224 12.000000000000 H(Gh) 2.830620251403 -1.320915204686 0.877681867776 1.007825032070 H(Gh) 1.528885801403 -2.163636744686 -0.001075712224 1.007825032070 H(Gh) 2.831821051403 -1.319805654686 -0.876964132224 1.007825032070 H(Gh) 2.785711181403 1.310083755314 0.877685907776 1.007825032070 H(Gh) 2.786949891403 1.309021125314 -0.876960092224 1.007825032070 H(Gh) 1.455975011403 2.107890745314 -0.001068402224 1.007825032070 C -3.241151658597 0.041265515314 -0.000037692224 12.000000000000 H -3.575749658597 0.938557515314 -0.514863692224 1.007825032070 H -3.589607658597 0.046498515314 1.029858307776 1.007825032070 H -3.603358658597 -0.845080484686 -0.515142692224 1.007825032070 F -1.852877645169 0.019777031358 0.000006141031 18.998403224000 Running in c1 symmetry. Rotational constants: A = 0.27258 B = 0.04150 C = 0.03676 [cm^-1] Rotational constants: A = 8171.69178 B = 1244.11568 C = 1101.88921 [MHz] Nuclear repulsion = 37.307369615258040 Charge = 0 Multiplicity = 1 Electrons = 18 Nalpha = 9 Nbeta = 9 ==> 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 = 0.00e+00 ==> Primary Basis <== Basis Set: AUG-CC-PVTZ Blend: AUG-CC-PVTZ Number of shells: 165 Number of basis function: 483 Number of Cartesian functions: 555 Spherical Harmonics?: true Max angular momentum: 3 => Loading Basis Set <= Name: (AUG-CC-PVTZ AUX) Role: JKFIT Keyword: DF_BASIS_SCF atoms 1, 3-4, 11 entry C line 161 file /home2/shreyac/psi4conda/share/psi4/basis/aug-cc-pvtz-jkfit.gbs atoms 2 entry O line 285 file /home2/shreyac/psi4conda/share/psi4/basis/aug-cc-pvtz-jkfit.gbs atoms 5-10, 12-14 entry H line 69 file /home2/shreyac/psi4conda/share/psi4/basis/aug-cc-pvtz-jkfit.gbs atoms 15 entry F line 347 file /home2/shreyac/psi4conda/share/psi4/basis/aug-cc-pvtz-jkfit.gbs ==> Pre-Iterations <== ------------------------------------------------------- Irrep Nso Nmo Nalpha Nbeta Ndocc Nsocc ------------------------------------------------------- A 483 483 0 0 0 0 ------------------------------------------------------- Total 483 483 9 9 9 0 ------------------------------------------------------- ==> Integral Setup <== ==> DFJK: Density-Fitted J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: No OpenMP threads: 1 Integrals threads: 1 Memory (MB): 17166 Algorithm: Core Integral Cache: LOAD Schwarz Cutoff: 1E-12 Fitting Condition: 1E-12 => Auxiliary Basis Set <= Basis Set: (AUG-CC-PVTZ AUX) Blend: AUG-CC-PVTZ-JKFIT Number of shells: 306 Number of basis function: 1038 Number of Cartesian functions: 1281 Spherical Harmonics?: true Max angular momentum: 4 Minimum eigenvalue in the overlap matrix is 1.6585497479E-05. 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 0: -139.35284724260131 -1.39353e+02 4.62199e-03 @DF-RHF iter 1: -139.00737499467226 3.45472e-01 8.80386e-04 @DF-RHF iter 2: -139.07115952947635 -6.37845e-02 6.10417e-04 DIIS @DF-RHF iter 3: -139.09527150084645 -2.41120e-02 9.40366e-05 DIIS @DF-RHF iter 4: -139.09727792354639 -2.00642e-03 2.47722e-05 DIIS @DF-RHF iter 5: -139.09743669049737 -1.58767e-04 6.83068e-06 DIIS @DF-RHF iter 6: -139.09744760664651 -1.09161e-05 1.96244e-06 DIIS @DF-RHF iter 7: -139.09744835284945 -7.46203e-07 3.57603e-07 DIIS @DF-RHF iter 8: -139.09744838552959 -3.26801e-08 7.17858e-08 DIIS @DF-RHF iter 9: -139.09744838697151 -1.44192e-09 1.39582e-08 DIIS @DF-RHF iter 10: -139.09744838702863 -5.71276e-11 3.78699e-09 DIIS ==> Post-Iterations <== Orbital Energies (a.u.) ----------------------- Doubly Occupied: 1A -26.277566 2A -11.306102 3A -1.584538 4A -0.955852 5A -0.694351 6A -0.694346 7A -0.672292 8A -0.532247 9A -0.532244 Virtual: 10A 0.024591 11A 0.032071 12A 0.036168 13A 0.042425 14A 0.050867 15A 0.052470 16A 0.054921 17A 0.068287 18A 0.074265 19A 0.079129 20A 0.094915 21A 0.107609 22A 0.108516 23A 0.109103 24A 0.121647 25A 0.127360 26A 0.132105 27A 0.135029 28A 0.138245 29A 0.140586 30A 0.150632 31A 0.159307 32A 0.166069 33A 0.186088 34A 0.191822 35A 0.203720 36A 0.217097 37A 0.217567 38A 0.218875 39A 0.224322 40A 0.235991 41A 0.236369 42A 0.259475 43A 0.262432 44A 0.265060 45A 0.282746 46A 0.288731 47A 0.309990 48A 0.311097 49A 0.320928 50A 0.324626 51A 0.326168 52A 0.330527 53A 0.332299 54A 0.335755 55A 0.343024 56A 0.350021 57A 0.351895 58A 0.356653 59A 0.356922 60A 0.367622 61A 0.374462 62A 0.378940 63A 0.382707 64A 0.389071 65A 0.396335 66A 0.398739 67A 0.405298 68A 0.416572 69A 0.421276 70A 0.433845 71A 0.436377 72A 0.447685 73A 0.448736 74A 0.455167 75A 0.464009 76A 0.466897 77A 0.468082 78A 0.481315 79A 0.493592 80A 0.494617 81A 0.498254 82A 0.508098 83A 0.513217 84A 0.520237 85A 0.529701 86A 0.532321 87A 0.539185 88A 0.550026 89A 0.555812 90A 0.570605 91A 0.576180 92A 0.588819 93A 0.594721 94A 0.614018 95A 0.619986 96A 0.640334 97A 0.641547 98A 0.655356 99A 0.660715 100A 0.661088 101A 0.672311 102A 0.675713 103A 0.682149 104A 0.686275 105A 0.694490 106A 0.704211 107A 0.711651 108A 0.715418 109A 0.739204 110A 0.749508 111A 0.769225 112A 0.798271 113A 0.812297 114A 0.814485 115A 0.836015 116A 0.847218 117A 0.864369 118A 0.884176 119A 0.907510 120A 0.913900 121A 0.937600 122A 0.939861 123A 0.946646 124A 0.950512 125A 0.954656 126A 0.967505 127A 0.969685 128A 0.994904 129A 0.997493 130A 1.003603 131A 1.011416 132A 1.017445 133A 1.027151 134A 1.029570 135A 1.035652 136A 1.036427 137A 1.047906 138A 1.054716 139A 1.062116 140A 1.065028 141A 1.066025 142A 1.080401 143A 1.080840 144A 1.086599 145A 1.091505 146A 1.100792 147A 1.101782 148A 1.116495 149A 1.117194 150A 1.127480 151A 1.136892 152A 1.141806 153A 1.152574 154A 1.160609 155A 1.171336 156A 1.175788 157A 1.176759 158A 1.182283 159A 1.193520 160A 1.202709 161A 1.211122 162A 1.217256 163A 1.232881 164A 1.241829 165A 1.248797 166A 1.255147 167A 1.255682 168A 1.265346 169A 1.275013 170A 1.280550 171A 1.282765 172A 1.298483 173A 1.313235 174A 1.327470 175A 1.331714 176A 1.333480 177A 1.350653 178A 1.354109 179A 1.355867 180A 1.373066 181A 1.384801 182A 1.393455 183A 1.397069 184A 1.426406 185A 1.431580 186A 1.446645 187A 1.460921 188A 1.490135 189A 1.500847 190A 1.526440 191A 1.539922 192A 1.540448 193A 1.555511 194A 1.579171 195A 1.581949 196A 1.587335 197A 1.595839 198A 1.605912 199A 1.611017 200A 1.625312 201A 1.628482 202A 1.656365 203A 1.656935 204A 1.665220 205A 1.676884 206A 1.694235 207A 1.732853 208A 1.733960 209A 1.742603 210A 1.753853 211A 1.778054 212A 1.783938 213A 1.803058 214A 1.829849 215A 1.839547 216A 1.849638 217A 1.857192 218A 1.898608 219A 1.904351 220A 1.906400 221A 1.924564 222A 1.939494 223A 1.940799 224A 1.950464 225A 1.966264 226A 2.017759 227A 2.019954 228A 2.024018 229A 2.034657 230A 2.067065 231A 2.074395 232A 2.079218 233A 2.087256 234A 2.108320 235A 2.112811 236A 2.117875 237A 2.123868 238A 2.127122 239A 2.149759 240A 2.155901 241A 2.169561 242A 2.173619 243A 2.210500 244A 2.215946 245A 2.241662 246A 2.248410 247A 2.262988 248A 2.276232 249A 2.317053 250A 2.365551 251A 2.391874 252A 2.399382 253A 2.406846 254A 2.412092 255A 2.448057 256A 2.482499 257A 2.512666 258A 2.513951 259A 2.516824 260A 2.580137 261A 2.606537 262A 2.617808 263A 2.662676 264A 2.675945 265A 2.692448 266A 2.705433 267A 2.718108 268A 2.727107 269A 2.741555 270A 2.754374 271A 2.809807 272A 2.814424 273A 2.825283 274A 2.890558 275A 2.904828 276A 2.913169 277A 2.939692 278A 2.983377 279A 2.991516 280A 2.992205 281A 3.030059 282A 3.077543 283A 3.141121 284A 3.162427 285A 3.181209 286A 3.185944 287A 3.208650 288A 3.214389 289A 3.264213 290A 3.327173 291A 3.340190 292A 3.381811 293A 3.394941 294A 3.414426 295A 3.436019 296A 3.511208 297A 3.515864 298A 3.543207 299A 3.588537 300A 3.606019 301A 3.618740 302A 3.626864 303A 3.666560 304A 3.711932 305A 3.779239 306A 3.841861 307A 3.844268 308A 3.868214 309A 3.884408 310A 3.884914 311A 3.952728 312A 3.978628 313A 4.019833 314A 4.039552 315A 4.050219 316A 4.061364 317A 4.066512 318A 4.121872 319A 4.129009 320A 4.140976 321A 4.155988 322A 4.195622 323A 4.202627 324A 4.209275 325A 4.232646 326A 4.239225 327A 4.253637 328A 4.256854 329A 4.258114 330A 4.265471 331A 4.322975 332A 4.329757 333A 4.349383 334A 4.356325 335A 4.366714 336A 4.392853 337A 4.439864 338A 4.457108 339A 4.477631 340A 4.492239 341A 4.513948 342A 4.520117 343A 4.543758 344A 4.563110 345A 4.575260 346A 4.604856 347A 4.612550 348A 4.613827 349A 4.624321 350A 4.691433 351A 4.708561 352A 4.718960 353A 4.752507 354A 4.766770 355A 4.775751 356A 4.780147 357A 4.784859 358A 4.792280 359A 4.820998 360A 4.823140 361A 4.862657 362A 4.880781 363A 4.898274 364A 4.909278 365A 4.927894 366A 4.931186 367A 4.934600 368A 4.949562 369A 5.006683 370A 5.014814 371A 5.031251 372A 5.058202 373A 5.090089 374A 5.128631 375A 5.140971 376A 5.149489 377A 5.156801 378A 5.182975 379A 5.205785 380A 5.210005 381A 5.273554 382A 5.307274 383A 5.308345 384A 5.369605 385A 5.392184 386A 5.406314 387A 5.430465 388A 5.464551 389A 5.492177 390A 5.534521 391A 5.540712 392A 5.542558 393A 5.554323 394A 5.582368 395A 5.646315 396A 5.646502 397A 5.655977 398A 5.656568 399A 5.661630 400A 5.706265 401A 5.735354 402A 5.751384 403A 5.752511 404A 5.766368 405A 5.779060 406A 5.786553 407A 5.793264 408A 5.937854 409A 5.967243 410A 5.990579 411A 6.006190 412A 6.042922 413A 6.144185 414A 6.145303 415A 6.227056 416A 6.231900 417A 6.239884 418A 6.269922 419A 6.321470 420A 6.336621 421A 6.449284 422A 6.476537 423A 6.566057 424A 6.568631 425A 6.603740 426A 6.711587 427A 6.807344 428A 6.859294 429A 6.992329 430A 7.032916 431A 7.203965 432A 7.229746 433A 7.264473 434A 7.383390 435A 7.609341 436A 7.652212 437A 7.807544 438A 7.826517 439A 7.856788 440A 7.863166 441A 7.869923 442A 7.882365 443A 8.041128 444A 8.046683 445A 8.209803 446A 8.218979 447A 8.278626 448A 8.388125 449A 8.388704 450A 8.494510 451A 8.567435 452A 8.977366 453A 8.991915 454A 9.000773 455A 9.260488 456A 9.277406 457A 9.293960 458A 9.487427 459A 9.490132 460A 9.661375 461A 9.718524 462A 9.880753 463A 9.925036 464A 9.954133 465A 10.052114 466A 10.060789 467A 10.137717 468A 10.260007 469A 10.378013 470A 10.393127 471A 10.505575 472A 10.622760 473A 10.999417 474A 12.109079 475A 12.734863 476A 12.909476 477A 14.287807 478A 15.976001 479A 17.585358 480A 50.872862 481A 52.251276 482A 55.729528 483A 68.225282 Final Occupation by Irrep: A DOCC [ 9 ] Energy converged. @DF-RHF Final Energy: -139.09744838702863 => Energetics <= Nuclear Repulsion Energy = 37.3073696152580396 One-Electron Energy = -266.3105607965959507 Two-Electron Energy = 89.9057427943092762 DFT Exchange-Correlation Energy = 0.0000000000000000 Empirical Dispersion Energy = 0.0000000000000000 PCM Polarization Energy = 0.0000000000000000 EFP Energy = 0.0000000000000000 Total Energy = -139.0974483870286349 Properties will be evaluated at 0.000000, 0.000000, 0.000000 Bohr Properties computed using the SCF density matrix Nuclear Dipole Moment: (a.u.) X: -88.6121 Y: 1.0688 Z: -0.0006 Electronic Dipole Moment: (a.u.) X: 87.7968 Y: -1.0561 Z: 0.0006 Dipole Moment: (a.u.) X: -0.8154 Y: 0.0126 Z: -0.0000 Total: 0.8155 Dipole Moment: (Debye) X: -2.0724 Y: 0.0321 Z: -0.0001 Total: 2.0727 *** tstop() called on cclearzn.chm.colostate.edu at Tue Jun 19 16:51:27 2018 Module time: user time = 63.24 seconds = 1.05 minutes system time = 0.70 seconds = 0.01 minutes total time = 64 seconds = 1.07 minutes Total time: user time = 72929.35 seconds = 1215.49 minutes system time = 648.59 seconds = 10.81 minutes total time = 73608 seconds = 1226.80 minutes => Loading Basis Set <= Name: (AUG-CC-PVTZ AUX) Role: RIFIT Keyword: DF_BASIS_SAPT atoms 1, 3-4, 11 entry C line 147 file /home2/shreyac/psi4conda/share/psi4/basis/aug-cc-pvtz-ri.gbs atoms 2 entry O line 263 file /home2/shreyac/psi4conda/share/psi4/basis/aug-cc-pvtz-ri.gbs atoms 5-10, 12-14 entry H line 29 file /home2/shreyac/psi4conda/share/psi4/basis/aug-cc-pvtz-ri.gbs atoms 15 entry F line 321 file /home2/shreyac/psi4conda/share/psi4/basis/aug-cc-pvtz-ri.gbs //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>// // SAPT2+3 // //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<