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December 13, 2012 22:45
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SAPT0 with XYZ molecule
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| ----------------------------------------------------------------------- | |
| PSI4: An Open-Source Ab Initio Electronic Structure Package | |
| PSI 4.0.0-beta3 Driver | |
| Git: Rev 234c0335e5e016f26806d422d91aa94f66fb89ef | |
| J. M. Turney, A. C. Simmonett, R. M. Parrish, E. G. Hohenstein, | |
| F. A. Evangelista, J. T. Fermann, B. J. Mintz, L. A. Burns, J. J. Wilke, | |
| M. L. Abrams, N. J. Russ, M. L. Leininger, C. L. Janssen, E. T. Seidl, | |
| W. D. Allen, H. F. Schaefer, R. A. King, E. F. Valeev, C. D. Sherrill, | |
| and T. D. Crawford, WIREs Comput. Mol. Sci., (2011) (doi: 10.1002/wcms.93) | |
| Additional Contributions by | |
| A. E. DePrince, M. Saitow, U. Bozkaya, A. Yu. Sokolov | |
| ----------------------------------------------------------------------- | |
| Process ID: 12778 | |
| PSI4DATADIR: /theoryfs2/ds/cdsgroup/psi4-install/psi4.0b3_mkl/share/psi | |
| Using LocalCommunicator (Number of processes = 1) | |
| Memory level set to 256.000 MB | |
| ==> Input File <== | |
| -------------------------------------------------------------------------- | |
| # set NBC1 index MeMe-5.8 Methane Dimer at 5.8 A | |
| molecule dimer { | |
| 0 1 | |
| C 0.000000 0.000000 0.000000 | |
| H 0.000000 0.000000 1.099503 | |
| H 1.036621 0.000000 -0.366501 | |
| H -0.518311 -0.897741 -0.366501 | |
| H -0.518311 0.897741 -0.366501 | |
| -- | |
| 0 1 | |
| C 0.000000 0.000000 -5.800000 | |
| H 0.000000 0.000000 -6.899503 | |
| H -1.036621 0.000000 -5.433499 | |
| H 0.518311 0.897741 -5.433499 | |
| H 0.518311 -0.897741 -5.433499 | |
| units angstrom | |
| no_reorient | |
| symmetry c1 | |
| } | |
| memory 1600 MB | |
| set globals { | |
| basis aug-cc-pVQZ | |
| scf_type df | |
| df_basis_scf aug-cc-pVQZ-JKFIT | |
| df_basis_sapt aug-cc-pVQZ-RI | |
| diis true | |
| maxiter 200 | |
| e_convergence 8 | |
| guess sad | |
| freeze_core small | |
| print 1 | |
| } | |
| energy('sapt0') | |
| print_variables() | |
| -------------------------------------------------------------------------- | |
| Memory set to 1.600 GiB by Python script. | |
| //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>// | |
| // Dimer HF // | |
| //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<// | |
| *** tstart() called on ds20 | |
| *** at Thu Dec 13 17:35:03 2012 | |
| --------------------------------------------------------- | |
| SCF | |
| by Justin Turney, Rob Parrish, and Andy Simmonett | |
| RHF Reference | |
| 4 Threads, 1600 MiB Core | |
| --------------------------------------------------------- | |
| ==> Geometry <== | |
| Molecular point group: c1 | |
| Full point group: C2h | |
| Geometry (in Angstrom), charge = 0, multiplicity = 1: | |
| Center X Y Z | |
| ------------ ----------------- ----------------- ----------------- | |
| C 0.000000000000 0.000000000000 2.900000000000 | |
| H 0.000000000000 0.000000000000 3.999503000000 | |
| H 1.036621000000 0.000000000000 2.533499000000 | |
| H -0.518311000000 -0.897741000000 2.533499000000 | |
| H -0.518311000000 0.897741000000 2.533499000000 | |
| C 0.000000000000 0.000000000000 -2.900000000000 | |
| H 0.000000000000 0.000000000000 -3.999503000000 | |
| H -1.036621000000 0.000000000000 -2.533499000000 | |
| H 0.518311000000 0.897741000000 -2.533499000000 | |
| H 0.518311000000 -0.897741000000 -2.533499000000 | |
| Running in c1 symmetry. | |
| Nuclear repulsion = 35.737460898089999 | |
| Charge = 0 | |
| Multiplicity = 1 | |
| Electrons = 20 | |
| Nalpha = 10 | |
| Nbeta = 10 | |
| ==> 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-06 | |
| Integral threshold = 0.00e+00 | |
| ==> Primary Basis <== | |
| Basis Set: AUG-CC-PVQZ | |
| Number of shells: 152 | |
| Number of basis function: 528 | |
| Number of Cartesian functions: 650 | |
| Spherical Harmonics?: true | |
| Max angular momentum: 4 | |
| ==> Pre-Iterations <== | |
| ------------------------------------------------------- | |
| Irrep Nso Nmo Nalpha Nbeta Ndocc Nsocc | |
| ------------------------------------------------------- | |
| A 528 528 0 0 0 0 | |
| ------------------------------------------------------- | |
| Total 528 528 10 10 10 0 | |
| ------------------------------------------------------- | |
| ==> Integral Setup <== | |
| OEINTS: Wrapper to libmints. | |
| by Justin Turney | |
| Calculation information: | |
| Number of atoms: 10 | |
| Number of AO shells: 152 | |
| Number of SO shells: 152 | |
| Number of primitives: 204 | |
| Number of atomic orbitals: 650 | |
| Number of basis functions: 528 | |
| Number of irreps: 1 | |
| Number of functions per irrep: [ 528 ] | |
| Overlap, kinetic, potential, dipole, and quadrupole integrals | |
| stored in file 35. | |
| ==> DFJK: Density-Fitted J/K Matrices <== | |
| J tasked: Yes | |
| K tasked: Yes | |
| wK tasked: No | |
| OpenMP threads: 4 | |
| Integrals threads: 4 | |
| Memory (MB): 1144 | |
| Algorithm: Core | |
| Integral Cache: SAVE | |
| Schwarz Cutoff: 0E+00 | |
| Fitting Condition: 1E-12 | |
| => Auxiliary Basis Set <= | |
| Basis Set: aug-cc-pVQZ-JKFIT | |
| Number of shells: 212 | |
| Number of basis function: 892 | |
| Number of Cartesian functions: 1204 | |
| Spherical Harmonics?: true | |
| Max angular momentum: 5 | |
| Minimum eigenvalue in the overlap matrix is 1.7205339811E-05. | |
| Using Symmetric Orthogonalization. | |
| SCF Guess: Superposition of Atomic Densities via on-the-fly atomic UHF. | |
| Initial RHF energy: -51.46073644918355 | |
| ==> Iterations <== | |
| Total Energy Delta E Density RMS | |
| @RHF iter 0: -80.56536388584297 -2.91046e+01 0.00000e+00 | |
| @RHF iter 1: -80.38511413887758 1.80250e-01 1.46287e-03 | |
| @RHF iter 2: -80.42563667045349 -4.05225e-02 2.52702e-04 DIIS | |
| @RHF iter 3: -80.43035788709471 -4.72122e-03 8.80706e-05 DIIS | |
| @RHF iter 4: -80.43097654488216 -6.18658e-04 3.69914e-05 DIIS | |
| @RHF iter 5: -80.43100393804087 -2.73932e-05 1.03120e-05 DIIS | |
| @RHF iter 6: -80.43100448074262 -5.42702e-07 1.49864e-06 DIIS | |
| @RHF iter 7: -80.43100450027995 -1.95373e-08 2.35275e-07 DIIS | |
| @RHF iter 8: -80.43100450064915 -3.69198e-10 7.09708e-08 DIIS | |
| ==> Post-Iterations <== | |
| Orbital Energies (a.u.) | |
| ----------------------- | |
| Doubly Occupied: | |
| 1A -11.211003 2A -11.211003 3A -0.938230 | |
| 4A -0.938185 5A -0.542277 6A -0.542160 | |
| 7A -0.542160 8A -0.542049 9A -0.542049 | |
| 10A -0.541934 | |
| Virtual: | |
| 11A 0.024824 12A 0.033439 13A 0.041302 | |
| 14A 0.041302 15A 0.045902 16A 0.056592 | |
| 17A 0.056592 18A 0.066626 19A 0.099481 | |
| 20A 0.099481 21A 0.102001 22A 0.114275 | |
| 23A 0.114275 24A 0.127999 25A 0.130721 | |
| 26A 0.159887 27A 0.170680 28A 0.170680 | |
| 29A 0.188634 30A 0.192169 31A 0.192169 | |
| 32A 0.197708 33A 0.197708 34A 0.225599 | |
| 35A 0.225599 36A 0.232076 37A 0.236775 | |
| 38A 0.261353 39A 0.263430 40A 0.263430 | |
| 41A 0.271165 42A 0.271379 43A 0.271379 | |
| 44A 0.277902 45A 0.277902 46A 0.282036 | |
| 47A 0.282036 48A 0.285096 49A 0.289271 | |
| 50A 0.306460 51A 0.315818 52A 0.315818 | |
| 53A 0.332329 54A 0.339534 55A 0.339534 | |
| 56A 0.340739 57A 0.364962 58A 0.375245 | |
| 59A 0.388305 60A 0.388305 61A 0.390541 | |
| 62A 0.390541 63A 0.399510 64A 0.399510 | |
| 65A 0.424705 66A 0.426118 67A 0.426118 | |
| 68A 0.452384 69A 0.546897 70A 0.546897 | |
| 71A 0.547594 72A 0.547594 73A 0.549907 | |
| 74A 0.567517 75A 0.567517 76A 0.586464 | |
| 77A 0.592724 78A 0.592724 79A 0.612592 | |
| 80A 0.630770 81A 0.674955 82A 0.680517 | |
| 83A 0.680517 84A 0.686789 85A 0.698997 | |
| 86A 0.698997 87A 0.705443 88A 0.710594 | |
| 89A 0.710594 90A 0.717305 91A 0.717305 | |
| 92A 0.732926 93A 0.738659 94A 0.740036 | |
| 95A 0.740036 96A 0.748278 97A 0.750300 | |
| 98A 0.755902 99A 0.755902 100A 0.764249 | |
| 101A 0.764249 102A 0.765604 103A 0.777945 | |
| 104A 0.777945 105A 0.788471 106A 0.796494 | |
| 107A 0.796494 108A 0.813463 109A 0.828847 | |
| 110A 0.834290 111A 0.839951 112A 0.839951 | |
| 113A 0.881002 114A 0.881002 115A 0.887263 | |
| 116A 0.894102 117A 0.894102 118A 0.895798 | |
| 119A 0.917584 120A 0.917584 121A 0.920979 | |
| 122A 0.920979 123A 0.925541 124A 0.988070 | |
| 125A 0.988070 126A 0.994366 127A 1.012817 | |
| 128A 1.012817 129A 1.055401 130A 1.072054 | |
| 131A 1.072054 132A 1.074579 133A 1.074579 | |
| 134A 1.084351 135A 1.131042 136A 1.134587 | |
| 137A 1.145959 138A 1.145960 139A 1.148324 | |
| 140A 1.166400 141A 1.166400 142A 1.202095 | |
| 143A 1.230415 144A 1.230416 145A 1.236569 | |
| 146A 1.241226 147A 1.241226 148A 1.307300 | |
| 149A 1.366656 150A 1.367024 151A 1.371461 | |
| 152A 1.371461 153A 1.391808 154A 1.391808 | |
| 155A 1.490451 156A 1.490451 157A 1.494201 | |
| 158A 1.494202 159A 1.494269 160A 1.498831 | |
| 161A 1.522800 162A 1.538791 163A 1.549300 | |
| 164A 1.549300 165A 1.577771 166A 1.577771 | |
| 167A 1.591891 168A 1.654360 169A 1.656611 | |
| 170A 1.656611 171A 1.673185 172A 1.673185 | |
| 173A 1.814250 174A 1.814250 175A 1.822280 | |
| 176A 1.825794 177A 1.825794 178A 1.827188 | |
| 179A 1.837052 180A 1.847941 181A 1.847941 | |
| 182A 1.855927 183A 1.860871 184A 1.860871 | |
| 185A 1.878886 186A 1.893614 187A 1.894367 | |
| 188A 1.894368 189A 1.904198 190A 1.904198 | |
| 191A 1.908369 192A 1.913522 193A 1.913522 | |
| 194A 1.921607 195A 1.923917 196A 1.923917 | |
| 197A 1.959795 198A 1.984385 199A 1.990889 | |
| 200A 1.990889 201A 1.995950 202A 1.995950 | |
| 203A 1.996735 204A 2.009906 205A 2.009906 | |
| 206A 2.014398 207A 2.037125 208A 2.037125 | |
| 209A 2.079109 210A 2.079109 211A 2.086183 | |
| 212A 2.096999 213A 2.096999 214A 2.103253 | |
| 215A 2.111002 216A 2.111002 217A 2.111611 | |
| 218A 2.123186 219A 2.123186 220A 2.129847 | |
| 221A 2.146752 222A 2.147249 223A 2.181839 | |
| 224A 2.240583 225A 2.241430 226A 2.241430 | |
| 227A 2.243521 228A 2.248324 229A 2.248324 | |
| 230A 2.272743 231A 2.292990 232A 2.292990 | |
| 233A 2.293811 234A 2.293811 235A 2.302587 | |
| 236A 2.318060 237A 2.402836 238A 2.402836 | |
| 239A 2.408755 240A 2.408756 241A 2.427878 | |
| 242A 2.443291 243A 2.643136 244A 2.649118 | |
| 245A 2.650027 246A 2.650027 247A 2.655821 | |
| 248A 2.655821 249A 2.671913 250A 2.671913 | |
| 251A 2.673160 252A 2.673160 253A 2.781934 | |
| 254A 2.782580 255A 2.784424 256A 2.784425 | |
| 257A 2.786378 258A 2.786378 259A 2.788820 | |
| 260A 2.790131 261A 2.793005 262A 2.793005 | |
| 263A 2.799067 264A 2.799067 265A 2.811508 | |
| 266A 2.844591 267A 2.986243 268A 2.986243 | |
| 269A 2.989068 270A 2.989068 271A 3.000101 | |
| 272A 3.002146 273A 3.002146 274A 3.022747 | |
| 275A 3.022747 276A 3.066602 277A 3.123724 | |
| 278A 3.123724 279A 3.124292 280A 3.129214 | |
| 281A 3.129215 282A 3.138593 283A 3.188558 | |
| 284A 3.197122 285A 3.360043 286A 3.360043 | |
| 287A 3.371072 288A 3.371072 289A 3.646115 | |
| 290A 3.652216 291A 3.652217 292A 3.666336 | |
| 293A 3.666337 294A 3.670993 295A 3.672297 | |
| 296A 3.672297 297A 3.682244 298A 3.682245 | |
| 299A 3.683328 300A 3.692416 301A 3.853221 | |
| 302A 3.868117 303A 3.870165 304A 3.870558 | |
| 305A 3.870682 306A 3.870682 307A 3.892043 | |
| 308A 3.892043 309A 3.982891 310A 3.982891 | |
| 311A 3.983349 312A 3.983349 313A 3.986975 | |
| 314A 3.996420 315A 4.117572 316A 4.117572 | |
| 317A 4.120344 318A 4.120344 319A 4.129304 | |
| 320A 4.132555 321A 4.160169 322A 4.170384 | |
| 323A 4.260996 324A 4.260996 325A 4.264978 | |
| 326A 4.264978 327A 4.288635 328A 4.288635 | |
| 329A 4.292230 330A 4.292231 331A 4.294489 | |
| 332A 4.299734 333A 4.299734 334A 4.313852 | |
| 335A 4.313852 336A 4.330792 337A 4.690441 | |
| 338A 4.690442 339A 4.691791 340A 4.699003 | |
| 341A 4.699004 342A 4.724971 343A 4.916441 | |
| 344A 4.916442 345A 4.916830 346A 4.917852 | |
| 347A 4.930918 348A 4.930918 349A 5.136333 | |
| 350A 5.153185 351A 6.072950 352A 6.072950 | |
| 353A 6.073984 354A 6.073984 355A 6.190819 | |
| 356A 6.190819 357A 6.197822 358A 6.197823 | |
| 359A 6.209661 360A 6.245453 361A 6.246169 | |
| 362A 6.247762 363A 6.247762 364A 6.253816 | |
| 365A 6.254463 366A 6.254463 367A 6.483790 | |
| 368A 6.500850 369A 6.720493 370A 6.720553 | |
| 371A 6.774631 372A 6.776117 373A 6.776707 | |
| 374A 6.776707 375A 6.787912 376A 6.787913 | |
| 377A 6.852350 378A 6.852350 379A 6.852356 | |
| 380A 6.852356 381A 6.854194 382A 6.856544 | |
| 383A 6.865194 384A 6.868423 385A 6.868423 | |
| 386A 6.871649 387A 6.871650 388A 6.872952 | |
| 389A 6.945200 390A 6.948362 391A 6.948364 | |
| 392A 6.949166 393A 6.949168 394A 6.951729 | |
| 395A 7.186016 396A 7.186016 397A 7.187806 | |
| 398A 7.188836 399A 7.188837 400A 7.202497 | |
| 401A 7.365413 402A 7.368521 403A 7.505150 | |
| 404A 7.511560 405A 7.574648 406A 7.584026 | |
| 407A 7.584027 408A 7.585490 409A 7.585491 | |
| 410A 7.606170 411A 7.771522 412A 7.771523 | |
| 413A 7.778392 414A 7.778392 415A 7.811717 | |
| 416A 7.812200 417A 7.812200 418A 7.813508 | |
| 419A 7.817394 420A 7.817395 421A 7.830605 | |
| 422A 7.830606 423A 7.831489 424A 7.831490 | |
| 425A 7.837298 426A 7.838594 427A 8.026413 | |
| 428A 8.026413 429A 8.031505 430A 8.031505 | |
| 431A 8.424174 432A 8.424279 433A 8.463032 | |
| 434A 8.463032 435A 8.463281 436A 8.463281 | |
| 437A 8.473280 438A 8.477104 439A 8.554359 | |
| 440A 8.554359 441A 8.558970 442A 8.558971 | |
| 443A 8.616267 444A 8.616268 445A 8.618243 | |
| 446A 8.621327 447A 8.621327 448A 8.628445 | |
| 449A 9.071231 450A 9.071325 451A 9.071388 | |
| 452A 9.071388 453A 9.075563 454A 9.075563 | |
| 455A 9.171529 456A 9.171530 457A 9.176830 | |
| 458A 9.176830 459A 9.178293 460A 9.198520 | |
| 461A 9.236591 462A 9.239178 463A 9.239179 | |
| 464A 9.242226 465A 9.242227 466A 9.243351 | |
| 467A 9.383424 468A 9.385604 469A 9.385604 | |
| 470A 9.402162 471A 9.402162 472A 9.426215 | |
| 473A 9.594631 474A 9.594631 475A 9.603478 | |
| 476A 9.603479 477A 9.692410 478A 9.709323 | |
| 479A 9.886336 480A 9.886336 481A 9.888612 | |
| 482A 9.888612 483A 10.007498 484A 10.007922 | |
| 485A 10.007922 486A 10.012508 487A 10.024613 | |
| 488A 10.024614 489A 10.218528 490A 10.218529 | |
| 491A 10.221391 492A 10.221391 493A 10.228685 | |
| 494A 10.228686 495A 10.231907 496A 10.231907 | |
| 497A 10.235141 498A 10.257297 499A 10.507064 | |
| 500A 10.507064 501A 10.507430 502A 10.507430 | |
| 503A 10.511533 504A 10.512028 505A 10.844615 | |
| 506A 10.850812 507A 10.915837 508A 10.924695 | |
| 509A 10.924696 510A 10.933158 511A 10.933158 | |
| 512A 10.953499 513A 11.425004 514A 11.425947 | |
| 515A 11.428661 516A 11.428663 517A 11.429353 | |
| 518A 11.429355 519A 13.053944 520A 13.058834 | |
| 521A 13.058840 522A 13.073600 523A 13.073606 | |
| 524A 13.099249 525A 13.788510 526A 13.791983 | |
| 527A 29.401566 528A 29.438738 | |
| Final Occupation by Irrep: | |
| A | |
| DOCC [ 10 ] | |
| Energy converged. | |
| @RHF Final Energy: -80.43100450064915 | |
| => Energetics <= | |
| Nuclear Repulsion Energy = 35.7374608980899993 | |
| One-Electron Energy = -177.2348309740552850 | |
| Two-Electron Energy = 61.0663655753164960 | |
| DFT Exchange-Correlation Energy = 0.0000000000000000 | |
| Empirical Dispersion Energy = 0.0000000000000000 | |
| Total Energy = -80.4310045006487826 | |
| Properties computed using the SCF density matrix | |
| Properties will be evaluated at 0.000000, 0.000000, 0.000000 Bohr | |
| ==> Properties <== | |
| Nuclear Dipole Moment: (a.u.) | |
| X: 0.0000 Y: 0.0000 Z: 0.0000 | |
| Electronic Dipole Moment: (a.u.) | |
| X: 0.0000 Y: 0.0000 Z: -0.0000 | |
| Dipole Moment: (a.u.) | |
| X: 0.0000 Y: 0.0000 Z: -0.0000 Total: 0.0000 | |
| Dipole Moment: (Debye) | |
| X: 0.0000 Y: 0.0000 Z: -0.0000 Total: 0.0000 | |
| Saving occupied orbitals to File 180. | |
| Saving SAPT 2-DIMER file. | |
| *** tstop() called on ds20 at Thu Dec 13 17:35:49 2012 | |
| Module time: | |
| user time = 82.61 seconds = 1.38 minutes | |
| system time = 1.41 seconds = 0.02 minutes | |
| total time = 46 seconds = 0.77 minutes | |
| Total time: | |
| user time = 82.61 seconds = 1.38 minutes | |
| system time = 1.41 seconds = 0.02 minutes | |
| total time = 46 seconds = 0.77 minutes | |
| //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>// | |
| // Monomer A HF // | |
| //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<// | |
| *** tstart() called on ds20 | |
| *** at Thu Dec 13 17:35:49 2012 | |
| --------------------------------------------------------- | |
| SCF | |
| by Justin Turney, Rob Parrish, and Andy Simmonett | |
| RHF Reference | |
| 4 Threads, 1600 MiB Core | |
| --------------------------------------------------------- | |
| ==> Geometry <== | |
| Molecular point group: c1 | |
| Full point group: Cs | |
| Geometry (in Angstrom), charge = 0, multiplicity = 1: | |
| Center X Y Z | |
| ------------ ----------------- ----------------- ----------------- | |
| C 0.000000000000 0.000000000000 2.900000000000 | |
| H 0.000000000000 0.000000000000 3.999503000000 | |
| H 1.036621000000 0.000000000000 2.533499000000 | |
| H -0.518311000000 -0.897741000000 2.533499000000 | |
| H -0.518311000000 0.897741000000 2.533499000000 | |
| C(Gh) 0.000000000000 0.000000000000 -2.900000000000 | |
| H(Gh) 0.000000000000 0.000000000000 -3.999503000000 | |
| H(Gh) -1.036621000000 0.000000000000 -2.533499000000 | |
| H(Gh) 0.518311000000 0.897741000000 -2.533499000000 | |
| H(Gh) 0.518311000000 -0.897741000000 -2.533499000000 | |
| Running in c1 symmetry. | |
| Nuclear repulsion = 13.319264567859046 | |
| Charge = 0 | |
| Multiplicity = 1 | |
| Electrons = 10 | |
| Nalpha = 5 | |
| Nbeta = 5 | |
| ==> 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-06 | |
| Integral threshold = 0.00e+00 | |
| ==> Primary Basis <== | |
| Basis Set: AUG-CC-PVQZ | |
| Number of shells: 152 | |
| Number of basis function: 528 | |
| Number of Cartesian functions: 650 | |
| Spherical Harmonics?: true | |
| Max angular momentum: 4 | |
| ==> Pre-Iterations <== | |
| ------------------------------------------------------- | |
| Irrep Nso Nmo Nalpha Nbeta Ndocc Nsocc | |
| ------------------------------------------------------- | |
| A 528 528 0 0 0 0 | |
| ------------------------------------------------------- | |
| Total 528 528 5 5 5 0 | |
| ------------------------------------------------------- | |
| ==> Integral Setup <== | |
| OEINTS: Wrapper to libmints. | |
| by Justin Turney | |
| Calculation information: | |
| Number of atoms: 10 | |
| Number of AO shells: 152 | |
| Number of SO shells: 152 | |
| Number of primitives: 204 | |
| Number of atomic orbitals: 650 | |
| Number of basis functions: 528 | |
| Number of irreps: 1 | |
| Number of functions per irrep: [ 528 ] | |
| Overlap, kinetic, potential, dipole, and quadrupole integrals | |
| stored in file 35. | |
| ==> DFJK: Density-Fitted J/K Matrices <== | |
| J tasked: Yes | |
| K tasked: Yes | |
| wK tasked: No | |
| OpenMP threads: 4 | |
| Integrals threads: 4 | |
| Memory (MB): 1144 | |
| Algorithm: Core | |
| Integral Cache: LOAD | |
| Schwarz Cutoff: 0E+00 | |
| Fitting Condition: 1E-12 | |
| => Auxiliary Basis Set <= | |
| Basis Set: aug-cc-pVQZ-JKFIT | |
| Number of shells: 212 | |
| Number of basis function: 892 | |
| Number of Cartesian functions: 1204 | |
| Spherical Harmonics?: true | |
| Max angular momentum: 5 | |
| Minimum eigenvalue in the overlap matrix is 1.7205339811E-05. | |
| Using Symmetric Orthogonalization. | |
| SCF Guess: Superposition of Atomic Densities via on-the-fly atomic UHF. | |
| Initial RHF energy: -25.72998150698076 | |
| ==> Iterations <== | |
| Total Energy Delta E Density RMS | |
| @RHF iter 0: -40.28370844936618 -1.45537e+01 0.00000e+00 | |
| @RHF iter 1: -40.18870478074474 9.50037e-02 1.02944e-03 | |
| @RHF iter 2: -40.21289093465711 -2.41862e-02 2.02664e-04 DIIS | |
| @RHF iter 3: -40.21515777520467 -2.26684e-03 5.91841e-05 DIIS | |
| @RHF iter 4: -40.21548275033117 -3.24975e-04 2.79783e-05 DIIS | |
| @RHF iter 5: -40.21550288346463 -2.01331e-05 7.91381e-06 DIIS | |
| @RHF iter 6: -40.21550397316213 -1.08970e-06 2.40105e-06 DIIS | |
| @RHF iter 7: -40.21550399884194 -2.56798e-08 3.50836e-07 DIIS | |
| @RHF iter 8: -40.21550399925687 -4.14936e-10 5.95728e-08 DIIS | |
| ==> Post-Iterations <== | |
| Orbital Energies (a.u.) | |
| ----------------------- | |
| Doubly Occupied: | |
| 1A -11.211154 2A -0.938363 3A -0.542259 | |
| 4A -0.542259 5A -0.542258 | |
| Virtual: | |
| 6A 0.020276 7A 0.031448 8A 0.039934 | |
| 9A 0.039934 10A 0.044660 11A 0.055665 | |
| 12A 0.055665 13A 0.064749 14A 0.089104 | |
| 15A 0.097728 16A 0.097728 17A 0.106648 | |
| 18A 0.111395 19A 0.111395 20A 0.129169 | |
| 21A 0.151717 22A 0.171195 23A 0.171195 | |
| 24A 0.188518 25A 0.188518 26A 0.194619 | |
| 27A 0.201981 28A 0.201981 29A 0.227099 | |
| 30A 0.232747 31A 0.232747 32A 0.235127 | |
| 33A 0.243674 34A 0.257042 35A 0.257042 | |
| 36A 0.264481 37A 0.270492 38A 0.270492 | |
| 39A 0.272333 40A 0.275544 41A 0.275544 | |
| 42A 0.281215 43A 0.281215 44A 0.287132 | |
| 45A 0.290715 46A 0.290843 47A 0.316998 | |
| 48A 0.316998 49A 0.336285 50A 0.345096 | |
| 51A 0.345096 52A 0.359516 53A 0.390582 | |
| 54A 0.390582 55A 0.392511 56A 0.394073 | |
| 57A 0.394073 58A 0.410234 59A 0.410234 | |
| 60A 0.430806 61A 0.430807 62A 0.430856 | |
| 63A 0.459602 64A 0.492712 65A 0.545123 | |
| 66A 0.545123 67A 0.548859 68A 0.549464 | |
| 69A 0.549464 70A 0.575332 71A 0.575332 | |
| 72A 0.580746 73A 0.626577 74A 0.644483 | |
| 75A 0.644483 76A 0.679576 77A 0.684799 | |
| 78A 0.684799 79A 0.699960 80A 0.707483 | |
| 81A 0.707483 82A 0.709892 83A 0.710191 | |
| 84A 0.716415 85A 0.716416 86A 0.730572 | |
| 87A 0.730572 88A 0.737523 89A 0.746465 | |
| 90A 0.746936 91A 0.746936 92A 0.765914 | |
| 93A 0.768869 94A 0.768869 95A 0.775164 | |
| 96A 0.775164 97A 0.787343 98A 0.791484 | |
| 99A 0.801193 100A 0.801193 101A 0.818119 | |
| 102A 0.829386 103A 0.841383 104A 0.841383 | |
| 105A 0.859057 106A 0.859057 107A 0.882290 | |
| 108A 0.886153 109A 0.886153 110A 0.889377 | |
| 111A 0.901013 112A 0.901013 113A 0.903162 | |
| 114A 0.920441 115A 0.920441 116A 0.926097 | |
| 117A 0.930980 118A 0.930980 119A 0.941863 | |
| 120A 1.001716 121A 1.001716 122A 1.015711 | |
| 123A 1.061357 124A 1.071214 125A 1.071214 | |
| 126A 1.074514 127A 1.074514 128A 1.086463 | |
| 129A 1.086463 130A 1.089219 131A 1.092585 | |
| 132A 1.119917 133A 1.119917 134A 1.151289 | |
| 135A 1.158051 136A 1.158052 137A 1.168392 | |
| 138A 1.234793 139A 1.234793 140A 1.246831 | |
| 141A 1.246831 142A 1.247574 143A 1.295057 | |
| 144A 1.366719 145A 1.380770 146A 1.380771 | |
| 147A 1.403718 148A 1.461916 149A 1.476930 | |
| 150A 1.476930 151A 1.493007 152A 1.493007 | |
| 153A 1.496338 154A 1.531299 155A 1.559731 | |
| 156A 1.559731 157A 1.588204 158A 1.592015 | |
| 159A 1.592015 160A 1.616418 161A 1.641935 | |
| 162A 1.641935 163A 1.665978 164A 1.665978 | |
| 165A 1.685552 166A 1.706046 167A 1.725911 | |
| 168A 1.725911 169A 1.808487 170A 1.808487 | |
| 171A 1.818489 172A 1.823646 173A 1.823646 | |
| 174A 1.825040 175A 1.843728 176A 1.855762 | |
| 177A 1.855762 178A 1.876372 179A 1.880971 | |
| 180A 1.880971 181A 1.886308 182A 1.904276 | |
| 183A 1.904276 184A 1.909254 185A 1.909254 | |
| 186A 1.910285 187A 1.913979 188A 1.913979 | |
| 189A 1.923466 190A 1.950280 191A 1.959987 | |
| 192A 1.959987 193A 1.972060 194A 2.001472 | |
| 195A 2.001472 196A 2.003572 197A 2.009767 | |
| 198A 2.009767 199A 2.046102 200A 2.056945 | |
| 201A 2.056945 202A 2.078364 203A 2.086259 | |
| 204A 2.086259 205A 2.095551 206A 2.116589 | |
| 207A 2.116589 208A 2.130986 209A 2.130986 | |
| 210A 2.134835 211A 2.145140 212A 2.146317 | |
| 213A 2.166745 214A 2.175614 215A 2.186408 | |
| 216A 2.186408 217A 2.206891 218A 2.215276 | |
| 219A 2.215276 220A 2.249582 221A 2.249582 | |
| 222A 2.256771 223A 2.256771 224A 2.262028 | |
| 225A 2.272329 226A 2.294060 227A 2.294060 | |
| 228A 2.311317 229A 2.349044 230A 2.349044 | |
| 231A 2.362018 232A 2.405758 233A 2.405758 | |
| 234A 2.438268 235A 2.498265 236A 2.498265 | |
| 237A 2.500217 238A 2.615618 239A 2.645940 | |
| 240A 2.653104 241A 2.653104 242A 2.672369 | |
| 243A 2.672369 244A 2.749131 245A 2.753180 | |
| 246A 2.753180 247A 2.782119 248A 2.786861 | |
| 249A 2.786861 250A 2.791756 251A 2.795207 | |
| 252A 2.795207 253A 2.819224 254A 2.833380 | |
| 255A 2.833380 256A 2.914812 257A 2.981566 | |
| 258A 2.985841 259A 2.985841 260A 2.989635 | |
| 261A 2.989635 262A 3.007857 263A 3.007857 | |
| 264A 3.017806 265A 3.020866 266A 3.020866 | |
| 267A 3.039472 268A 3.126424 269A 3.126425 | |
| 270A 3.132951 271A 3.156599 272A 3.156599 | |
| 273A 3.188961 274A 3.217781 275A 3.217781 | |
| 276A 3.241202 277A 3.256913 278A 3.282644 | |
| 279A 3.282644 280A 3.286119 281A 3.365423 | |
| 282A 3.365423 283A 3.403303 284A 3.403304 | |
| 285A 3.419962 286A 3.581904 287A 3.581904 | |
| 288A 3.657472 289A 3.659528 290A 3.659528 | |
| 291A 3.676932 292A 3.676932 293A 3.688563 | |
| 294A 3.820303 295A 3.820304 296A 3.821464 | |
| 297A 3.860998 298A 3.870276 299A 3.880788 | |
| 300A 3.880788 301A 3.895524 302A 3.895524 | |
| 303A 3.909894 304A 3.981303 305A 3.981303 | |
| 306A 3.990480 307A 4.029262 308A 4.043397 | |
| 309A 4.043397 310A 4.064946 311A 4.119184 | |
| 312A 4.119184 313A 4.132996 314A 4.165164 | |
| 315A 4.261710 316A 4.261710 317A 4.284230 | |
| 318A 4.284230 319A 4.289871 320A 4.289872 | |
| 321A 4.304431 322A 4.306088 323A 4.306088 | |
| 324A 4.314780 325A 4.404910 326A 4.404910 | |
| 327A 4.597661 328A 4.631607 329A 4.631607 | |
| 330A 4.645560 331A 4.694480 332A 4.694480 | |
| 333A 4.711734 334A 4.795775 335A 4.795775 | |
| 336A 4.917194 337A 4.922913 338A 4.922913 | |
| 339A 5.001862 340A 5.001862 341A 5.006618 | |
| 342A 5.144854 343A 5.199934 344A 5.206330 | |
| 345A 5.206330 346A 5.418719 347A 5.418720 | |
| 348A 5.422661 349A 5.432066 350A 6.073353 | |
| 351A 6.073353 352A 6.194207 353A 6.194208 | |
| 354A 6.231667 355A 6.245664 356A 6.250933 | |
| 357A 6.250934 358A 6.491581 359A 6.581822 | |
| 360A 6.581822 361A 6.720382 362A 6.775231 | |
| 363A 6.780716 364A 6.780717 365A 6.799740 | |
| 366A 6.809286 367A 6.809287 368A 6.841995 | |
| 369A 6.846522 370A 6.846523 371A 6.852854 | |
| 372A 6.852854 373A 6.858598 374A 6.858853 | |
| 375A 6.868801 376A 6.870128 377A 6.870128 | |
| 378A 6.932849 379A 6.948138 380A 6.948140 | |
| 381A 6.948513 382A 7.095226 383A 7.097375 | |
| 384A 7.097375 385A 7.187531 386A 7.187531 | |
| 387A 7.195306 388A 7.296938 389A 7.299214 | |
| 390A 7.299216 391A 7.367276 392A 7.502955 | |
| 393A 7.522258 394A 7.522259 395A 7.542944 | |
| 396A 7.584697 397A 7.584698 398A 7.587213 | |
| 399A 7.609752 400A 7.609753 401A 7.617809 | |
| 402A 7.773936 403A 7.774923 404A 7.774923 | |
| 405A 7.812469 406A 7.814607 407A 7.814608 | |
| 408A 7.830382 409A 7.830383 410A 7.837353 | |
| 411A 7.892535 412A 7.892536 413A 7.896377 | |
| 414A 8.028815 415A 8.028815 416A 8.055422 | |
| 417A 8.149503 418A 8.152929 419A 8.152930 | |
| 420A 8.409307 421A 8.409307 422A 8.418645 | |
| 423A 8.424189 424A 8.463011 425A 8.463011 | |
| 426A 8.473846 427A 8.475564 428A 8.556380 | |
| 429A 8.556381 430A 8.598252 431A 8.598252 | |
| 432A 8.619517 433A 8.619518 434A 8.623301 | |
| 435A 8.901931 436A 8.901932 437A 8.928785 | |
| 438A 8.928785 439A 8.943523 440A 9.071125 | |
| 441A 9.073427 442A 9.073428 443A 9.174169 | |
| 444A 9.174169 445A 9.189326 446A 9.239792 | |
| 447A 9.240557 448A 9.240558 449A 9.300870 | |
| 450A 9.300870 451A 9.309653 452A 9.393285 | |
| 453A 9.393285 454A 9.403128 455A 9.598819 | |
| 456A 9.598819 457A 9.614043 458A 9.617772 | |
| 459A 9.617773 460A 9.678178 461A 9.678178 | |
| 462A 9.688639 463A 9.688640 464A 9.691444 | |
| 465A 9.702787 466A 9.810117 467A 9.810118 | |
| 468A 9.810324 469A 9.887322 470A 9.887322 | |
| 471A 10.009874 472A 10.015941 473A 10.015942 | |
| 474A 10.055440 475A 10.055440 476A 10.062349 | |
| 477A 10.153285 478A 10.153287 479A 10.172424 | |
| 480A 10.219895 481A 10.219895 482A 10.230101 | |
| 483A 10.230101 484A 10.246688 485A 10.438567 | |
| 486A 10.438568 487A 10.507159 488A 10.507159 | |
| 489A 10.511539 490A 10.664820 491A 10.664821 | |
| 492A 10.678441 493A 10.741051 494A 10.745942 | |
| 495A 10.745943 496A 10.821552 497A 10.821552 | |
| 498A 10.847734 499A 10.928803 500A 10.928803 | |
| 501A 10.933921 502A 11.217402 503A 11.217404 | |
| 504A 11.220884 505A 11.425323 506A 11.428844 | |
| 507A 11.428846 508A 12.079952 509A 12.079952 | |
| 510A 12.089844 511A 12.114492 512A 12.251756 | |
| 513A 12.255451 514A 12.255454 515A 13.058397 | |
| 516A 13.062504 517A 13.062509 518A 13.071523 | |
| 519A 13.071526 520A 13.093107 521A 13.790092 | |
| 522A 15.121636 523A 16.250970 524A 17.144161 | |
| 525A 17.144167 526A 17.154134 527A 29.420013 | |
| 528A 72.623741 | |
| Final Occupation by Irrep: | |
| A | |
| DOCC [ 5 ] | |
| Energy converged. | |
| @RHF Final Energy: -40.21550399925687 | |
| => Energetics <= | |
| Nuclear Repulsion Energy = 13.3192645678590456 | |
| One-Electron Energy = -79.5169523542614201 | |
| Two-Electron Energy = 25.9821837871455372 | |
| DFT Exchange-Correlation Energy = 0.0000000000000000 | |
| Empirical Dispersion Energy = 0.0000000000000000 | |
| Total Energy = -40.2155039992568319 | |
| Properties computed using the SCF density matrix | |
| Properties will be evaluated at 0.000000, 0.000000, 0.000000 Bohr | |
| ==> Properties <== | |
| Nuclear Dipole Moment: (a.u.) | |
| X: -0.0000 Y: 0.0000 Z: 54.8021 | |
| Electronic Dipole Moment: (a.u.) | |
| X: 0.0000 Y: -0.0000 Z: -54.8021 | |
| Dipole Moment: (a.u.) | |
| X: 0.0000 Y: -0.0000 Z: -0.0000 Total: 0.0000 | |
| Dipole Moment: (Debye) | |
| X: 0.0000 Y: -0.0000 Z: -0.0000 Total: 0.0000 | |
| Saving occupied orbitals to File 180. | |
| Saving SAPT 2-MONOMER_A file. | |
| *** tstop() called on ds20 at Thu Dec 13 17:36:35 2012 | |
| Module time: | |
| user time = 70.80 seconds = 1.18 minutes | |
| system time = 0.62 seconds = 0.01 minutes | |
| total time = 46 seconds = 0.77 minutes | |
| Total time: | |
| user time = 153.43 seconds = 2.56 minutes | |
| system time = 2.03 seconds = 0.03 minutes | |
| total time = 92 seconds = 1.53 minutes | |
| //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>// | |
| // Monomer B HF // | |
| //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<// | |
| *** tstart() called on ds20 | |
| *** at Thu Dec 13 17:36:35 2012 | |
| --------------------------------------------------------- | |
| SCF | |
| by Justin Turney, Rob Parrish, and Andy Simmonett | |
| RHF Reference | |
| 4 Threads, 1600 MiB Core | |
| --------------------------------------------------------- | |
| ==> Geometry <== | |
| Molecular point group: c1 | |
| Full point group: Cs | |
| Geometry (in Angstrom), charge = 0, multiplicity = 1: | |
| Center X Y Z | |
| ------------ ----------------- ----------------- ----------------- | |
| C(Gh) 0.000000000000 0.000000000000 2.900000000000 | |
| H(Gh) 0.000000000000 0.000000000000 3.999503000000 | |
| H(Gh) 1.036621000000 0.000000000000 2.533499000000 | |
| H(Gh) -0.518311000000 -0.897741000000 2.533499000000 | |
| H(Gh) -0.518311000000 0.897741000000 2.533499000000 | |
| C 0.000000000000 0.000000000000 -2.900000000000 | |
| H 0.000000000000 0.000000000000 -3.999503000000 | |
| H -1.036621000000 0.000000000000 -2.533499000000 | |
| H 0.518311000000 0.897741000000 -2.533499000000 | |
| H 0.518311000000 -0.897741000000 -2.533499000000 | |
| Running in c1 symmetry. | |
| Nuclear repulsion = 13.319264567859049 | |
| Charge = 0 | |
| Multiplicity = 1 | |
| Electrons = 10 | |
| Nalpha = 5 | |
| Nbeta = 5 | |
| ==> 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-06 | |
| Integral threshold = 0.00e+00 | |
| ==> Primary Basis <== | |
| Basis Set: AUG-CC-PVQZ | |
| Number of shells: 152 | |
| Number of basis function: 528 | |
| Number of Cartesian functions: 650 | |
| Spherical Harmonics?: true | |
| Max angular momentum: 4 | |
| ==> Pre-Iterations <== | |
| ------------------------------------------------------- | |
| Irrep Nso Nmo Nalpha Nbeta Ndocc Nsocc | |
| ------------------------------------------------------- | |
| A 528 528 0 0 0 0 | |
| ------------------------------------------------------- | |
| Total 528 528 5 5 5 0 | |
| ------------------------------------------------------- | |
| ==> Integral Setup <== | |
| OEINTS: Wrapper to libmints. | |
| by Justin Turney | |
| Calculation information: | |
| Number of atoms: 10 | |
| Number of AO shells: 152 | |
| Number of SO shells: 152 | |
| Number of primitives: 204 | |
| Number of atomic orbitals: 650 | |
| Number of basis functions: 528 | |
| Number of irreps: 1 | |
| Number of functions per irrep: [ 528 ] | |
| Overlap, kinetic, potential, dipole, and quadrupole integrals | |
| stored in file 35. | |
| ==> DFJK: Density-Fitted J/K Matrices <== | |
| J tasked: Yes | |
| K tasked: Yes | |
| wK tasked: No | |
| OpenMP threads: 4 | |
| Integrals threads: 4 | |
| Memory (MB): 1144 | |
| Algorithm: Core | |
| Integral Cache: LOAD | |
| Schwarz Cutoff: 0E+00 | |
| Fitting Condition: 1E-12 | |
| => Auxiliary Basis Set <= | |
| Basis Set: aug-cc-pVQZ-JKFIT | |
| Number of shells: 212 | |
| Number of basis function: 892 | |
| Number of Cartesian functions: 1204 | |
| Spherical Harmonics?: true | |
| Max angular momentum: 5 | |
| Minimum eigenvalue in the overlap matrix is 1.7205339811E-05. | |
| Using Symmetric Orthogonalization. | |
| SCF Guess: Superposition of Atomic Densities via on-the-fly atomic UHF. | |
| Initial RHF energy: -25.72989442692671 | |
| ==> Iterations <== | |
| Total Energy Delta E Density RMS | |
| @RHF iter 0: -40.28348249287221 -1.45536e+01 0.00000e+00 | |
| @RHF iter 1: -40.18956683124942 9.39157e-02 1.03030e-03 | |
| @RHF iter 2: -40.21287747760898 -2.33106e-02 1.97592e-04 DIIS | |
| @RHF iter 3: -40.21516160236549 -2.28412e-03 6.00379e-05 DIIS | |
| @RHF iter 4: -40.21548421738737 -3.22615e-04 2.77026e-05 DIIS | |
| @RHF iter 5: -40.21550304110258 -1.88237e-05 7.70746e-06 DIIS | |
| @RHF iter 6: -40.21550397639368 -9.35291e-07 2.19268e-06 DIIS | |
| @RHF iter 7: -40.21550399888861 -2.24949e-08 3.14464e-07 DIIS | |
| @RHF iter 8: -40.21550399927446 -3.85853e-10 5.87630e-08 DIIS | |
| ==> Post-Iterations <== | |
| Orbital Energies (a.u.) | |
| ----------------------- | |
| Doubly Occupied: | |
| 1A -11.211154 2A -0.938363 3A -0.542259 | |
| 4A -0.542259 5A -0.542258 | |
| Virtual: | |
| 6A 0.020276 7A 0.031448 8A 0.039934 | |
| 9A 0.039934 10A 0.044660 11A 0.055665 | |
| 12A 0.055665 13A 0.064749 14A 0.089104 | |
| 15A 0.097728 16A 0.097728 17A 0.106648 | |
| 18A 0.111395 19A 0.111395 20A 0.129169 | |
| 21A 0.151717 22A 0.171195 23A 0.171195 | |
| 24A 0.188518 25A 0.188518 26A 0.194619 | |
| 27A 0.201981 28A 0.201981 29A 0.227099 | |
| 30A 0.232747 31A 0.232747 32A 0.235127 | |
| 33A 0.243674 34A 0.257042 35A 0.257042 | |
| 36A 0.264481 37A 0.270492 38A 0.270492 | |
| 39A 0.272333 40A 0.275544 41A 0.275544 | |
| 42A 0.281215 43A 0.281215 44A 0.287132 | |
| 45A 0.290715 46A 0.290843 47A 0.316998 | |
| 48A 0.316998 49A 0.336285 50A 0.345096 | |
| 51A 0.345096 52A 0.359516 53A 0.390582 | |
| 54A 0.390582 55A 0.392511 56A 0.394073 | |
| 57A 0.394073 58A 0.410234 59A 0.410234 | |
| 60A 0.430806 61A 0.430807 62A 0.430856 | |
| 63A 0.459602 64A 0.492712 65A 0.545123 | |
| 66A 0.545123 67A 0.548859 68A 0.549464 | |
| 69A 0.549464 70A 0.575332 71A 0.575332 | |
| 72A 0.580746 73A 0.626577 74A 0.644483 | |
| 75A 0.644483 76A 0.679576 77A 0.684799 | |
| 78A 0.684799 79A 0.699960 80A 0.707483 | |
| 81A 0.707483 82A 0.709892 83A 0.710191 | |
| 84A 0.716415 85A 0.716416 86A 0.730572 | |
| 87A 0.730572 88A 0.737523 89A 0.746465 | |
| 90A 0.746936 91A 0.746936 92A 0.765914 | |
| 93A 0.768869 94A 0.768869 95A 0.775164 | |
| 96A 0.775164 97A 0.787343 98A 0.791484 | |
| 99A 0.801193 100A 0.801193 101A 0.818119 | |
| 102A 0.829386 103A 0.841383 104A 0.841383 | |
| 105A 0.859057 106A 0.859057 107A 0.882290 | |
| 108A 0.886153 109A 0.886153 110A 0.889377 | |
| 111A 0.901013 112A 0.901013 113A 0.903162 | |
| 114A 0.920441 115A 0.920441 116A 0.926097 | |
| 117A 0.930980 118A 0.930980 119A 0.941863 | |
| 120A 1.001716 121A 1.001716 122A 1.015711 | |
| 123A 1.061357 124A 1.071214 125A 1.071214 | |
| 126A 1.074514 127A 1.074514 128A 1.086463 | |
| 129A 1.086463 130A 1.089219 131A 1.092585 | |
| 132A 1.119917 133A 1.119917 134A 1.151289 | |
| 135A 1.158051 136A 1.158052 137A 1.168392 | |
| 138A 1.234793 139A 1.234793 140A 1.246831 | |
| 141A 1.246831 142A 1.247574 143A 1.295057 | |
| 144A 1.366719 145A 1.380770 146A 1.380771 | |
| 147A 1.403718 148A 1.461916 149A 1.476930 | |
| 150A 1.476930 151A 1.493007 152A 1.493007 | |
| 153A 1.496338 154A 1.531299 155A 1.559731 | |
| 156A 1.559731 157A 1.588204 158A 1.592015 | |
| 159A 1.592015 160A 1.616418 161A 1.641935 | |
| 162A 1.641935 163A 1.665978 164A 1.665978 | |
| 165A 1.685552 166A 1.706046 167A 1.725911 | |
| 168A 1.725911 169A 1.808487 170A 1.808487 | |
| 171A 1.818489 172A 1.823646 173A 1.823646 | |
| 174A 1.825040 175A 1.843728 176A 1.855762 | |
| 177A 1.855762 178A 1.876372 179A 1.880971 | |
| 180A 1.880971 181A 1.886308 182A 1.904276 | |
| 183A 1.904276 184A 1.909254 185A 1.909254 | |
| 186A 1.910285 187A 1.913979 188A 1.913979 | |
| 189A 1.923466 190A 1.950280 191A 1.959987 | |
| 192A 1.959987 193A 1.972060 194A 2.001472 | |
| 195A 2.001472 196A 2.003572 197A 2.009767 | |
| 198A 2.009767 199A 2.046102 200A 2.056945 | |
| 201A 2.056945 202A 2.078364 203A 2.086259 | |
| 204A 2.086259 205A 2.095551 206A 2.116589 | |
| 207A 2.116589 208A 2.130986 209A 2.130986 | |
| 210A 2.134835 211A 2.145140 212A 2.146317 | |
| 213A 2.166745 214A 2.175614 215A 2.186408 | |
| 216A 2.186408 217A 2.206891 218A 2.215276 | |
| 219A 2.215276 220A 2.249582 221A 2.249582 | |
| 222A 2.256771 223A 2.256771 224A 2.262028 | |
| 225A 2.272329 226A 2.294060 227A 2.294060 | |
| 228A 2.311317 229A 2.349044 230A 2.349044 | |
| 231A 2.362018 232A 2.405758 233A 2.405758 | |
| 234A 2.438268 235A 2.498265 236A 2.498265 | |
| 237A 2.500217 238A 2.615618 239A 2.645940 | |
| 240A 2.653104 241A 2.653104 242A 2.672369 | |
| 243A 2.672369 244A 2.749131 245A 2.753180 | |
| 246A 2.753180 247A 2.782119 248A 2.786861 | |
| 249A 2.786861 250A 2.791756 251A 2.795207 | |
| 252A 2.795207 253A 2.819224 254A 2.833380 | |
| 255A 2.833380 256A 2.914812 257A 2.981566 | |
| 258A 2.985841 259A 2.985841 260A 2.989635 | |
| 261A 2.989635 262A 3.007857 263A 3.007857 | |
| 264A 3.017806 265A 3.020866 266A 3.020866 | |
| 267A 3.039472 268A 3.126424 269A 3.126425 | |
| 270A 3.132951 271A 3.156599 272A 3.156599 | |
| 273A 3.188961 274A 3.217781 275A 3.217781 | |
| 276A 3.241202 277A 3.256913 278A 3.282644 | |
| 279A 3.282644 280A 3.286119 281A 3.365423 | |
| 282A 3.365423 283A 3.403303 284A 3.403304 | |
| 285A 3.419962 286A 3.581904 287A 3.581904 | |
| 288A 3.657472 289A 3.659528 290A 3.659528 | |
| 291A 3.676932 292A 3.676932 293A 3.688563 | |
| 294A 3.820303 295A 3.820304 296A 3.821464 | |
| 297A 3.860998 298A 3.870276 299A 3.880788 | |
| 300A 3.880788 301A 3.895524 302A 3.895524 | |
| 303A 3.909894 304A 3.981303 305A 3.981303 | |
| 306A 3.990480 307A 4.029262 308A 4.043397 | |
| 309A 4.043397 310A 4.064946 311A 4.119184 | |
| 312A 4.119184 313A 4.132996 314A 4.165164 | |
| 315A 4.261710 316A 4.261710 317A 4.284230 | |
| 318A 4.284230 319A 4.289871 320A 4.289872 | |
| 321A 4.304431 322A 4.306088 323A 4.306088 | |
| 324A 4.314780 325A 4.404910 326A 4.404910 | |
| 327A 4.597661 328A 4.631607 329A 4.631607 | |
| 330A 4.645560 331A 4.694480 332A 4.694480 | |
| 333A 4.711734 334A 4.795775 335A 4.795775 | |
| 336A 4.917194 337A 4.922913 338A 4.922913 | |
| 339A 5.001862 340A 5.001862 341A 5.006618 | |
| 342A 5.144854 343A 5.199934 344A 5.206330 | |
| 345A 5.206330 346A 5.418719 347A 5.418720 | |
| 348A 5.422661 349A 5.432066 350A 6.073353 | |
| 351A 6.073353 352A 6.194207 353A 6.194208 | |
| 354A 6.231667 355A 6.245664 356A 6.250933 | |
| 357A 6.250934 358A 6.491581 359A 6.581822 | |
| 360A 6.581822 361A 6.720382 362A 6.775231 | |
| 363A 6.780716 364A 6.780717 365A 6.799740 | |
| 366A 6.809286 367A 6.809287 368A 6.841995 | |
| 369A 6.846522 370A 6.846523 371A 6.852854 | |
| 372A 6.852854 373A 6.858598 374A 6.858853 | |
| 375A 6.868801 376A 6.870128 377A 6.870128 | |
| 378A 6.932849 379A 6.948138 380A 6.948140 | |
| 381A 6.948513 382A 7.095226 383A 7.097375 | |
| 384A 7.097375 385A 7.187531 386A 7.187531 | |
| 387A 7.195306 388A 7.296938 389A 7.299214 | |
| 390A 7.299216 391A 7.367276 392A 7.502955 | |
| 393A 7.522258 394A 7.522259 395A 7.542944 | |
| 396A 7.584697 397A 7.584698 398A 7.587213 | |
| 399A 7.609752 400A 7.609753 401A 7.617809 | |
| 402A 7.773936 403A 7.774923 404A 7.774923 | |
| 405A 7.812469 406A 7.814607 407A 7.814608 | |
| 408A 7.830382 409A 7.830383 410A 7.837353 | |
| 411A 7.892535 412A 7.892536 413A 7.896377 | |
| 414A 8.028815 415A 8.028815 416A 8.055422 | |
| 417A 8.149503 418A 8.152929 419A 8.152930 | |
| 420A 8.409307 421A 8.409307 422A 8.418645 | |
| 423A 8.424189 424A 8.463011 425A 8.463011 | |
| 426A 8.473846 427A 8.475564 428A 8.556380 | |
| 429A 8.556381 430A 8.598252 431A 8.598252 | |
| 432A 8.619517 433A 8.619518 434A 8.623301 | |
| 435A 8.901931 436A 8.901932 437A 8.928785 | |
| 438A 8.928785 439A 8.943523 440A 9.071125 | |
| 441A 9.073427 442A 9.073428 443A 9.174169 | |
| 444A 9.174169 445A 9.189326 446A 9.239792 | |
| 447A 9.240557 448A 9.240558 449A 9.300870 | |
| 450A 9.300870 451A 9.309653 452A 9.393285 | |
| 453A 9.393285 454A 9.403128 455A 9.598819 | |
| 456A 9.598819 457A 9.614043 458A 9.617772 | |
| 459A 9.617773 460A 9.678178 461A 9.678178 | |
| 462A 9.688639 463A 9.688640 464A 9.691444 | |
| 465A 9.702787 466A 9.810117 467A 9.810118 | |
| 468A 9.810324 469A 9.887322 470A 9.887322 | |
| 471A 10.009874 472A 10.015941 473A 10.015942 | |
| 474A 10.055440 475A 10.055440 476A 10.062349 | |
| 477A 10.153285 478A 10.153287 479A 10.172424 | |
| 480A 10.219895 481A 10.219895 482A 10.230101 | |
| 483A 10.230101 484A 10.246688 485A 10.438567 | |
| 486A 10.438568 487A 10.507159 488A 10.507159 | |
| 489A 10.511539 490A 10.664820 491A 10.664821 | |
| 492A 10.678441 493A 10.741051 494A 10.745942 | |
| 495A 10.745943 496A 10.821552 497A 10.821552 | |
| 498A 10.847734 499A 10.928803 500A 10.928803 | |
| 501A 10.933921 502A 11.217402 503A 11.217404 | |
| 504A 11.220884 505A 11.425323 506A 11.428844 | |
| 507A 11.428846 508A 12.079952 509A 12.079952 | |
| 510A 12.089844 511A 12.114492 512A 12.251756 | |
| 513A 12.255451 514A 12.255454 515A 13.058397 | |
| 516A 13.062504 517A 13.062509 518A 13.071523 | |
| 519A 13.071526 520A 13.093107 521A 13.790092 | |
| 522A 15.121636 523A 16.250970 524A 17.144161 | |
| 525A 17.144167 526A 17.154134 527A 29.420013 | |
| 528A 72.623741 | |
| Final Occupation by Irrep: | |
| A | |
| DOCC [ 5 ] | |
| Energy converged. | |
| @RHF Final Energy: -40.21550399927446 | |
| => Energetics <= | |
| Nuclear Repulsion Energy = 13.3192645678590491 | |
| One-Electron Energy = -79.5169523330847028 | |
| Two-Electron Energy = 25.9821837659513299 | |
| DFT Exchange-Correlation Energy = 0.0000000000000000 | |
| Empirical Dispersion Energy = 0.0000000000000000 | |
| Total Energy = -40.2155039992743184 | |
| Properties computed using the SCF density matrix | |
| Properties will be evaluated at 0.000000, 0.000000, 0.000000 Bohr | |
| ==> Properties <== | |
| Nuclear Dipole Moment: (a.u.) | |
| X: 0.0000 Y: 0.0000 Z: -54.8021 | |
| Electronic Dipole Moment: (a.u.) | |
| X: -0.0000 Y: -0.0000 Z: 54.8021 | |
| Dipole Moment: (a.u.) | |
| X: -0.0000 Y: -0.0000 Z: 0.0000 Total: 0.0000 | |
| Dipole Moment: (Debye) | |
| X: -0.0000 Y: -0.0000 Z: 0.0000 Total: 0.0000 | |
| Saving occupied orbitals to File 180. | |
| Saving SAPT 2-MONOMER_B file. | |
| *** tstop() called on ds20 at Thu Dec 13 17:37:22 2012 | |
| Module time: | |
| user time = 73.75 seconds = 1.23 minutes | |
| system time = 0.67 seconds = 0.01 minutes | |
| total time = 47 seconds = 0.78 minutes | |
| Total time: | |
| user time = 227.19 seconds = 3.79 minutes | |
| system time = 2.70 seconds = 0.04 minutes | |
| total time = 139 seconds = 2.32 minutes | |
| //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>// | |
| // SAPT0 // | |
| //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<// | |
| *** tstart() called on ds20 | |
| *** at Thu Dec 13 17:37:22 2012 | |
| SAPT0 | |
| Ed Hohenstein | |
| 6 June 2009 | |
| Orbital Information | |
| -------------------------- | |
| NSO = 528 | |
| NMO = 528 | |
| NRI = 976 | |
| NOCC A = 5 | |
| NOCC B = 5 | |
| FOCC A = 1 | |
| FOCC B = 1 | |
| NVIR A = 523 | |
| NVIR B = 523 | |
| Elst10,r = 0.000002882459 H | |
| Exch10 = 0.000000431247 H | |
| Exch10 (S^2) = 0.000000431246 H | |
| Iter Energy (mH) dE (mH) Residual Time (s) | |
| 1 -0.00003592 0.000035923 0.027268237 1 | |
| 2 -0.00004007 0.000004147 0.007575076 1 | |
| 3 -0.00004072 0.000000654 0.001334655 2 | |
| 4 -0.00004068 -0.000000044 0.000347736 3 | |
| 5 -0.00004064 -0.000000036 0.000047572 3 | |
| 6 -0.00004065 0.000000006 0.000006380 4 | |
| 7 -0.00004065 -0.000000000 0.000001076 4 | |
| 8 -0.00004065 0.000000000 0.000000130 5 | |
| CHF Iterations converged | |
| Iter Energy (mH) dE (mH) Residual Time (s) | |
| 1 -0.00003592 0.000035923 0.027268216 0 | |
| 2 -0.00004007 0.000004147 0.007575069 1 | |
| 3 -0.00004072 0.000000654 0.001334653 1 | |
| 4 -0.00004068 -0.000000044 0.000347736 2 | |
| 5 -0.00004064 -0.000000036 0.000047572 2 | |
| 6 -0.00004065 0.000000006 0.000006380 3 | |
| 7 -0.00004065 -0.000000000 0.000001076 3 | |
| 8 -0.00004065 0.000000000 0.000000130 4 | |
| CHF Iterations converged | |
| Ind20,r (A<-B) = -0.000000040648 H | |
| Ind20,r (B<-A) = -0.000000040648 H | |
| Ind20,r = -0.000000081297 H | |
| Exch-Ind20,r (A<-B) = 0.000000012096 H | |
| Exch-Ind20,r (B<-A) = 0.000000012096 H | |
| Exch-Ind20,r = 0.000000024192 H | |
| Disp20 = -0.000082704123 H | |
| Disp20 (SS) = -0.000041352062 H | |
| Disp20 (OS) = -0.000041352062 H | |
| Exch-Disp20 = 0.000000096856 H | |
| Exch-Disp20 (SS) = 0.000000080748 H | |
| Exch-Disp20 (OS) = 0.000000016107 H | |
| SAPT Results | |
| ----------------------------------------------------------------------- | |
| Electrostatics 0.00288246 mH 0.00180877 kcal mol^-1 | |
| Elst10,r 0.00288246 mH 0.00180877 kcal mol^-1 | |
| Exchange 0.00043125 mH 0.00027061 kcal mol^-1 | |
| Exch10 0.00043125 mH 0.00027061 kcal mol^-1 | |
| Exch10(S^2) 0.00043125 mH 0.00027061 kcal mol^-1 | |
| Induction 0.00018418 mH 0.00011557 kcal mol^-1 | |
| Ind20,r -0.00008130 mH -0.00005101 kcal mol^-1 | |
| Exch-Ind20,r 0.00002419 mH 0.00001518 kcal mol^-1 | |
| delta HF,r (2) 0.00024128 mH 0.00015141 kcal mol^-1 | |
| Dispersion -0.08260727 mH -0.05183685 kcal mol^-1 | |
| Disp20 -0.08270412 mH -0.05189762 kcal mol^-1 | |
| Exch-Disp20 0.00009686 mH 0.00006078 kcal mol^-1 | |
| SCS Dispersion -0.06336025 mH -0.03975916 kcal mol^-1 | |
| Disp20 (SS) -0.04135206 mH -0.02594881 kcal mol^-1 | |
| Disp20 (OS) -0.04135206 mH -0.02594881 kcal mol^-1 | |
| Exch-Disp20 (SS) 0.00008075 mH 0.00005067 kcal mol^-1 | |
| Exch-Disp20 (OS) 0.00001611 mH 0.00001011 kcal mol^-1 | |
| Same-Spin Scale 3.333E-01 | |
| Opposite-Spin Scale 1.200E+00 | |
| Total HF 0.00349788 mH 0.00219495 kcal mol^-1 | |
| Total SAPT0 -0.07910939 mH -0.04964189 kcal mol^-1 | |
| Total SCS-SAPT0 -0.05986237 mH -0.03756420 kcal mol^-1 | |
| *** tstop() called on ds20 at Thu Dec 13 17:38:09 2012 | |
| Module time: | |
| user time = 110.94 seconds = 1.85 minutes | |
| system time = 9.01 seconds = 0.15 minutes | |
| total time = 47 seconds = 0.78 minutes | |
| Total time: | |
| user time = 338.13 seconds = 5.64 minutes | |
| system time = 11.71 seconds = 0.20 minutes | |
| total time = 186 seconds = 3.10 minutes | |
| Variable Map: | |
| ---------------------------------------------------------------------------- | |
| "CURRENT ENERGY" => -0.000079109385 | |
| "CURRENT REFERENCE ENERGY" => -40.215503999274 | |
| "HF TOTAL ENERGY" => -40.215503999274 | |
| "NUCLEAR REPULSION ENERGY" => 13.319264567859 | |
| "ONE-ELECTRON ENERGY" => -79.516952333085 | |
| "SAPT CT ENERGY" => -0.000000057105 | |
| "SAPT DISP ENERGY" => -0.000082607268 | |
| "SAPT ELST ENERGY" => 0.000002882459 | |
| "SAPT ENERGY" => -0.000079109385 | |
| "SAPT EXCH ENERGY" => 0.000000431247 | |
| "SAPT IND ENERGY" => 0.000000184176 | |
| "SAPT SAPT0 ENERGY" => -0.000079109385 | |
| "SAPT SCS-DISP ENERGY" => -0.000063360249 | |
| "SAPT SCS-SAPT0 ENERGY" => -0.000059862367 | |
| "SCF DIPOLE X" => -0.000001225102 | |
| "SCF DIPOLE Y" => -0.000000110445 | |
| "SCF DIPOLE Z" => 0.000008841108 | |
| "SCF ITERATION ENERGY" => -40.215503999274 | |
| "SCF TOTAL ENERGY" => -40.215503999274 | |
| "TWO-ELECTRON ENERGY" => 25.982183765951 | |
| *** PSI4 exiting successfully. Buy a developer a beer! |
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