----------------------------------------------------------------------- Psi4: An Open-Source Ab Initio Electronic Structure Package Psi4 1.2.1 release Git: Rev {HEAD} 406f4de R. M. Parrish, L. A. Burns, D. G. A. Smith, A. C. Simmonett, A. E. DePrince III, E. G. Hohenstein, U. Bozkaya, A. Yu. Sokolov, R. Di Remigio, R. M. Richard, J. F. Gonthier, A. M. James, H. R. McAlexander, A. Kumar, M. Saitow, X. Wang, B. P. Pritchard, P. Verma, H. F. Schaefer III, K. Patkowski, R. A. King, E. F. Valeev, F. A. Evangelista, J. M. Turney, T. D. Crawford, and C. D. Sherrill, J. Chem. Theory Comput. 13(7) pp 3185--3197 (2017). (doi: 10.1021/acs.jctc.7b00174) Additional Contributions by P. Kraus, H. Kruse, M. H. Lechner, M. C. Schieber, and R. A. Shaw ----------------------------------------------------------------------- Psi4 started on: Wednesday, 17 October 2018 04:26PM Process ID: 5641 Host: glados PSIDATADIR: /home/mirna.damergi1/yes/envs/p4env/share/psi4 Memory: 500.0 MiB Threads: 1 ==> Input File <== -------------------------------------------------------------------------- # benz and i, R is distance variable for Rvals memory 1000 mb molecule dimer { 0 1 C1 0.000000 0.703980 1.219329 H2 0.000000 1.251078 2.166931 C3 0.000000 -0.703980 1.219329 H4 0.000000 -1.251078 2.166931 C5 0.000000 1.407959 0.000000 H6 0.000000 2.502156 -0.000001 C7 0.000000 -1.407959 0.000000 H8 0.000000 -2.502156 -0.000001 C9 0.000000 0.703979 -1.219329 H10 0.000000 1.251078 -2.166930 C11 0.000000 -0.703979 -1.219329 H12 0.000000 -1.251078 -2.166930 -- -1 1 i C11 R C1 A C7 90.0 } # set the scan variable of R above, ex: distance, manually/automatically assign # ---------------------------------------------------------------- def frange(start, stop, step): ## do not change the section of def frange i = start while i < stop: yield i i += step # ---------------------------------------------------------------- # Rvals=[2.5, 3.0, 4.0] ## manually assign the variable, ex: distance at 2.5, 3.0 and 4.0 anstrom Rvals=[] for j in frange(4.0, 6.0, 0.1): ## automatically assign the variable; the endpoint will not be performed Rvals.append(round(j,2)) ## decimal is 2 # basis set # ---------------------------------------------------------------- ##set basis basis { assign H def2-tzvppd assign Li def2-tzvppd assign Be def2-tzvppd assign C def2-tzvppd assign N def2-tzvppd assign O def2-tzvppd assign F def2-tzvppd assign Na def2-tzvppd assign Mg def2-tzvppd assign P def2-tzvppd assign S def2-tzvppd assign Cl def2-tzvppd assign K def2-tzvppd assign Ca def2-tzvppd assign Br def2-tzvppd assign I def2-tzvppd } set guess sad set scf_type df #set df_basis_scf def2-tzvppd-ri set soscf true #set diis_start 50 #set mom_start 10 set maxiter 200 set freeze_core false ## false for ions ####cp("df-mp2") ## moved to below # get the energy at each variable # ---------------------------------------------------------------------------- # Initialize a blank dictionary of counterpoise corrected energies # (Need this for the syntax below to work) ecp = {} for x in Rvals: ## x is the distance between the ion and the center dimer.R = math.sqrt(x**2+ 1.4**2 ) ## 1.4 is the center on the ring to the carbon ang= math.atan(x/1.4) ## Return the arc tangent in radians dimer.A = math.degrees(ang) ## Convert angle x from radians to degrees ecp[x] = energy("mp2", bsse_type = "cp") ## for new version #ecp[x] = cp("df-mp2") ## for beta version e= ecp[x] * psi_hartree2kcalmol psi4.print_out("X, E_int [kcal/mol]: %3.1f %10.6f\n" % (x, e)) # print out all the energies # ---------------------------------------------------------------------------- psi4.print_out("\n") psi4.print_out("CP-corrected interaction energies\n\n") psi4.print_out(" X [Ang] E_int [kcal/mol] \n") psi4.print_out("-----------------------------------------------------\n") for x in Rvals: e = ecp[x] * psi_hartree2kcalmol psi4.print_out(" %3.1f %10.6f\n" % (x, e)) -------------------------------------------------------------------------- Memory set to 953.674 MiB by Python driver. Molecule: geometry: Molecule is not complete, please use 'update_geometry' once all variables are set. Molecule: Setting a variable updates the molecular geometry, for cartesian molecules this can lead to surprising behaviour. Freezing COM and orientation to prevent this. Molecule: Setting geometry variable R to 4.237924 Molecule: Setting geometry variable A to 70.709954 ===> N-Body Interaction Abacus <=== BSSE Treatment: cp Number of 1-body computations: 2 Number of 2-body computations: 1 ==> N-Body: Now computing 1-body complexes <== N-Body: Computing complex (1/2) with fragments (2,) in the basis of fragments (1, 2). *** tstart() called on glados *** at Wed Oct 17 16:26:31 2018 => Loading Basis Set <= Name: ANONYMOUSA6868012 Role: ORBITAL Keyword: BASIS atoms 1, 3, 5, 7, 9, 11 entry C line 144 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs atoms 2, 4, 6, 8, 10, 12 entry H line 14 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs atoms 13 entry I line 2463 (ECP: line 3806) file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs !!! WARNING: ECP capability is in beta. Please check occupations closely. !!! --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel Smith RHF Reference 1 Threads, 953 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Angstrom), charge = -1, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- Gh(C) 0.000000000000 0.703980000000 1.219329000000 12.000000000000 Gh(H) 0.000000000000 1.251078000000 2.166931000000 1.007825032070 Gh(C) 0.000000000000 -0.703980000000 1.219329000000 12.000000000000 Gh(H) 0.000000000000 -1.251078000000 2.166931000000 1.007825032070 Gh(C) 0.000000000000 1.407959000000 0.000000000000 12.000000000000 Gh(H) 0.000000000000 2.502156000000 -0.000001000000 1.007825032070 Gh(C) 0.000000000000 -1.407959000000 0.000000000000 12.000000000000 Gh(H) 0.000000000000 -2.502156000000 -0.000001000000 1.007825032070 Gh(C) 0.000000000000 0.703979000000 -1.219329000000 12.000000000000 Gh(H) 0.000000000000 1.251078000000 -2.166930000000 1.007825032070 Gh(C) 0.000000000000 -0.703979000000 -1.219329000000 12.000000000000 Gh(H) 0.000000000000 -1.251078000000 -2.166930000000 1.007825032070 I -4.000000000000 -0.003979317978 -0.006893251117 126.904472681000 Running in c1 symmetry. Rotational constants: A = 0.09335 B = 0.00795 C = 0.00795 [cm^-1] Rotational constants: A = 2798.52771 B = 238.29937 C = 238.29934 [MHz] Nuclear repulsion = 0.000000000000000 Charge = -1 Multiplicity = 1 Electrons = 26 Nalpha = 13 Nbeta = 13 ==> 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: ANONYMOUSA6868012 Blend: DEF2-TZVPPD Number of shells: 139 Number of basis function: 383 Number of Cartesian functions: 435 Spherical Harmonics?: true Max angular momentum: 3 Core potential: ANONYMOUSA6868012 Number of shells: 4 Number of ECP primitives: 29 Number of ECP core electrons: 28 Max angular momentum: 3 => Loading Basis Set <= Name: (ANONYMOUSA6868012 AUX) Role: JKFIT Keyword: DF_BASIS_SCF atoms 1, 3, 5, 7, 9, 11 entry C line 203 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs atoms 2, 4, 6, 8, 10, 12 entry H line 23 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs atoms 13 entry I line 4985 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs ==> Pre-Iterations <== ------------------------------------------------------- Irrep Nso Nmo Nalpha Nbeta Ndocc Nsocc ------------------------------------------------------- A 383 383 0 0 0 0 ------------------------------------------------------- Total 383 383 13 13 13 0 ------------------------------------------------------- ==> Integral Setup <== ==> DiskDFJK: Density-Fitted J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: No OpenMP threads: 1 Integrals threads: 1 Memory (MB): 715 Algorithm: Core Integral Cache: NONE Schwarz Cutoff: 1E-12 Fitting Condition: 1E-12 => Auxiliary Basis Set <= Basis Set: (ANONYMOUSA6868012 AUX) Blend: DEF2-TZVPP-JKFIT Number of shells: 232 Number of basis function: 776 Number of Cartesian functions: 963 Spherical Harmonics?: true Max angular momentum: 5 Minimum eigenvalue in the overlap matrix is 7.1980164503E-07. Using Symmetric Orthogonalization. SCF Guess: Superposition of Atomic Densities via on-the-fly atomic UHF. WARNING: Atomic UHF is not converging! Try casting from a smaller basis or call Rob at CCMST. ==> Iterations <== Total Energy Delta E RMS |[F,P]| @DF-RHF iter 0: 352.76516610250030 3.52765e+02 6.89254e-02 @DF-RHF iter 1: -52.31708867823659 -4.05082e+02 3.54292e-02 @DF-RHF iter 2: -256.93891991393201 -2.04622e+02 2.43514e-02 DIIS @DF-RHF iter 3: -294.69927539866103 -3.77604e+01 5.90075e-03 DIIS @DF-RHF iter 4: -296.71004195694570 -2.01077e+00 6.38237e-04 SOSCF, nmicro = 5 @DF-RHF iter 5: -296.74345878639940 -3.34168e-02 2.46134e-05 SOSCF, nmicro = 5 @DF-RHF iter 6: -296.74358187944682 -1.23093e-04 4.23833e-07 SOSCF, nmicro = 5 @DF-RHF iter 7: -296.74358189614225 -1.66954e-08 6.82334e-09 SOSCF, nmicro = 5 @DF-RHF iter 8: -296.74358189614469 -2.44427e-12 1.00338e-10 SOSCF, nmicro = conv ==> Post-Iterations <== Orbital Energies [Eh] --------------------- Doubly Occupied: 1A -7.464594 2A -5.312779 3A -5.312779 4A -5.312779 5A -2.006679 6A -2.006679 7A -2.006679 8A -2.006676 9A -2.006676 10A -0.607680 11A -0.126072 12A -0.126072 13A -0.126037 Virtual: 14A 0.139989 15A 0.161418 16A 0.161418 17A 0.182010 18A 0.188045 19A 0.188045 20A 0.193711 21A 0.193711 22A 0.225833 23A 0.228731 24A 0.258647 25A 0.281235 26A 0.281235 27A 0.301901 28A 0.310047 29A 0.310047 30A 0.325889 31A 0.334237 32A 0.334238 33A 0.342626 34A 0.342626 35A 0.344561 36A 0.344561 37A 0.370156 38A 0.370156 39A 0.375223 40A 0.390494 41A 0.390494 42A 0.394102 43A 0.410489 44A 0.424097 45A 0.425434 46A 0.426742 47A 0.426743 48A 0.450397 49A 0.453117 50A 0.453117 51A 0.461677 52A 0.461677 53A 0.467343 54A 0.483807 55A 0.483807 56A 0.523828 57A 0.533365 58A 0.533365 59A 0.534727 60A 0.534727 61A 0.540072 62A 0.558967 63A 0.559128 64A 0.576038 65A 0.576039 66A 0.591106 67A 0.591106 68A 0.607866 69A 0.613039 70A 0.613039 71A 0.628629 72A 0.637277 73A 0.637277 74A 0.652446 75A 0.661179 76A 0.661179 77A 0.662598 78A 0.662599 79A 0.672030 80A 0.672030 81A 0.700923 82A 0.709622 83A 0.709625 84A 0.712395 85A 0.712395 86A 0.712466 87A 0.736604 88A 0.736604 89A 0.738755 90A 0.749549 91A 0.754105 92A 0.754108 93A 0.763151 94A 0.763156 95A 0.780946 96A 0.822356 97A 0.826409 98A 0.849185 99A 0.849185 100A 0.850739 101A 0.850740 102A 0.855100 103A 0.857564 104A 0.877027 105A 0.877027 106A 0.889424 107A 0.920724 108A 0.920725 109A 0.927227 110A 0.927228 111A 0.940954 112A 1.005373 113A 1.028558 114A 1.028558 115A 1.056318 116A 1.085524 117A 1.102213 118A 1.102213 119A 1.184724 120A 1.184724 121A 1.196579 122A 1.201336 123A 1.202923 124A 1.202975 125A 1.284707 126A 1.295504 127A 1.304111 128A 1.304111 129A 1.307002 130A 1.307002 131A 1.330527 132A 1.334156 133A 1.387405 134A 1.402611 135A 1.402902 136A 1.406396 137A 1.406401 138A 1.410166 139A 1.410170 140A 1.437058 141A 1.437059 142A 1.442632 143A 1.475959 144A 1.475959 145A 1.508131 146A 1.512268 147A 1.512272 148A 1.514987 149A 1.517971 150A 1.517971 151A 1.523588 152A 1.551095 153A 1.579439 154A 1.579439 155A 1.626165 156A 1.649960 157A 1.649960 158A 1.664113 159A 1.680272 160A 1.680273 161A 1.694774 162A 1.694775 163A 1.717577 164A 1.717577 165A 1.721977 166A 1.721977 167A 1.742918 168A 1.742918 169A 1.752639 170A 1.752641 171A 1.841543 172A 1.850549 173A 1.850585 174A 1.853778 175A 1.914038 176A 1.975701 177A 1.982079 178A 1.982079 179A 1.996852 180A 2.014721 181A 2.014721 182A 2.021862 183A 2.021863 184A 2.069633 185A 2.069633 186A 2.109642 187A 2.119206 188A 2.119218 189A 2.122716 190A 2.187210 191A 2.194979 192A 2.194981 193A 2.217391 194A 2.305384 195A 2.310599 196A 2.310599 197A 2.400062 198A 2.400063 199A 2.431707 200A 2.439417 201A 2.439418 202A 2.452244 203A 2.519220 204A 2.519220 205A 2.625995 206A 2.713085 207A 2.713085 208A 2.890964 209A 2.919063 210A 2.919063 211A 2.927345 212A 2.927346 213A 3.396307 214A 3.455748 215A 3.579099 216A 3.595862 217A 3.613656 218A 3.648551 219A 3.709163 220A 3.709163 221A 3.722441 222A 3.732172 223A 3.732173 224A 3.735112 225A 3.735112 226A 3.749556 227A 3.755502 228A 3.759156 229A 3.759156 230A 3.777647 231A 3.782322 232A 3.782325 233A 3.855536 234A 3.855537 235A 3.893406 236A 3.893406 237A 3.996199 238A 4.057886 239A 4.057887 240A 4.144323 241A 4.144324 242A 4.149126 243A 4.170515 244A 4.204547 245A 4.204547 246A 4.243457 247A 4.243457 248A 4.246950 249A 4.246951 250A 4.264661 251A 4.274991 252A 4.274991 253A 4.311019 254A 4.315497 255A 4.357548 256A 4.357549 257A 4.367197 258A 4.374684 259A 4.374684 260A 4.380841 261A 4.390924 262A 4.390925 263A 4.408043 264A 4.418036 265A 4.418036 266A 4.446669 267A 4.446670 268A 4.473264 269A 4.626692 270A 4.649398 271A 4.649399 272A 4.679735 273A 4.704603 274A 4.717545 275A 4.717545 276A 4.792651 277A 4.792651 278A 4.807712 279A 4.807713 280A 4.818212 281A 4.818212 282A 4.824562 283A 4.825242 284A 4.826499 285A 4.830681 286A 4.848931 287A 4.848931 288A 4.849978 289A 4.897365 290A 4.897365 291A 4.946273 292A 4.975503 293A 4.975503 294A 4.986469 295A 4.986470 296A 4.995671 297A 5.015909 298A 5.015909 299A 5.031672 300A 5.086050 301A 5.108778 302A 5.108779 303A 5.124976 304A 5.130524 305A 5.139966 306A 5.139968 307A 5.159713 308A 5.159714 309A 5.190521 310A 5.190522 311A 5.215594 312A 5.250800 313A 5.250801 314A 5.324033 315A 5.324033 316A 5.368095 317A 5.444370 318A 5.483593 319A 5.483593 320A 5.559455 321A 5.559456 322A 5.619387 323A 5.619388 324A 5.659993 325A 5.660671 326A 5.660672 327A 5.762837 328A 5.860578 329A 5.925803 330A 6.014344 331A 6.014345 332A 6.025836 333A 6.025836 334A 6.051915 335A 6.141383 336A 6.141385 337A 6.152742 338A 6.244756 339A 6.244756 340A 6.265659 341A 6.387022 342A 6.479753 343A 6.479753 344A 6.504642 345A 6.530426 346A 6.622006 347A 6.622006 348A 7.185167 349A 7.185168 350A 7.224522 351A 7.224523 352A 7.258730 353A 7.267627 354A 7.421381 355A 7.421382 356A 7.693975 357A 7.825836 358A 7.837975 359A 7.837979 360A 7.907239 361A 8.044632 362A 8.044633 363A 8.142263 364A 8.142265 365A 8.506664 366A 8.544339 367A 10.922927 368A 11.103871 369A 11.103873 370A 11.117167 371A 11.117167 372A 11.734987 373A 35.514462 374A 35.514462 375A 35.578201 376A 43.778987 377A 66.762969 378A 66.947364 379A 66.947364 380A 67.063045 381A 67.063047 382A 67.910539 383A 118.960021 Final Occupation by Irrep: A DOCC [ 13 ] Energy converged. @DF-RHF Final Energy: -296.74358189614469 => Energetics <= Nuclear Repulsion Energy = 0.0000000000000000 One-Electron Energy = -524.6427976183779265 Two-Electron Energy = 227.8992157222332651 Total Energy = -296.7435818961446330 Properties will be evaluated at 0.000000, 0.000000, 0.000000 [a0] Properties computed using the SCF density matrix Nuclear Dipole Moment: [e a0] X: -188.9726 Y: -0.1880 Z: -0.3257 Electronic Dipole Moment: [e a0] X: 196.5341 Y: 0.1955 Z: 0.3387 Dipole Moment: [e a0] X: 7.5615 Y: 0.0075 Z: 0.0130 Total: 7.5615 Dipole Moment: [D] X: 19.2194 Y: 0.0191 Z: 0.0331 Total: 19.2194 *** tstop() called on glados at Wed Oct 17 16:28:04 2018 Module time: user time = 90.11 seconds = 1.50 minutes system time = 1.41 seconds = 0.02 minutes total time = 93 seconds = 1.55 minutes Total time: user time = 90.11 seconds = 1.50 minutes system time = 1.41 seconds = 0.02 minutes total time = 93 seconds = 1.55 minutes *** tstart() called on glados *** at Wed Oct 17 16:28:04 2018 //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>// // DFMP2 // //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< Loading Basis Set <= Name: (ANONYMOUSA6868012 AUX) Role: RIFIT Keyword: DF_BASIS_MP2 atoms 1, 3, 5, 7, 9, 11 entry C line 223 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs atoms 2, 4, 6, 8, 10, 12 entry H line 22 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs atoms 13 entry I line 3812 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs -------------------------------------------------------- DF-MP2 2nd-Order Density-Fitted Moller-Plesset Theory RMP2 Wavefunction, 1 Threads Rob Parrish, Justin Turney, Andy Simmonett, Ed Hohenstein, and C. David Sherrill -------------------------------------------------------- => Auxiliary Basis Set <= Basis Set: (ANONYMOUSA6868012 AUX) Blend: DEF2-TZVPPD-RI Number of shells: 276 Number of basis function: 986 Number of Cartesian functions: 1244 Spherical Harmonics?: true Max angular momentum: 5 -------------------------------------------------------- NBF = 383, NAUX = 986 -------------------------------------------------------- CLASS FOCC OCC AOCC AVIR VIR FVIR PAIRS 0 13 13 370 370 0 -------------------------------------------------------- ----------------------------------------------------------- ==================> DF-MP2 Energies <==================== ----------------------------------------------------------- Reference Energy = -296.7435818961446898 [Eh] Singles Energy = -0.0000000000000000 [Eh] Same-Spin Energy = -0.2120011924867161 [Eh] Opposite-Spin Energy = -0.3812446813417718 [Eh] Correlation Energy = -0.5932458738284879 [Eh] Total Energy = -297.3368277699731834 [Eh] ----------------------------------------------------------- ================> DF-SCS-MP2 Energies <================== ----------------------------------------------------------- SCS Same-Spin Scale = 0.3333333333333333 [-] SCS Opposite-Spin Scale = 1.2000000000000000 [-] SCS Same-Spin Energy = -0.0706670641622387 [Eh] SCS Opposite-Spin Energy = -0.4574936176101261 [Eh] SCS Correlation Energy = -0.5281606817723649 [Eh] SCS Total Energy = -297.2717425779170526 [Eh] ----------------------------------------------------------- *** tstop() called on glados at Wed Oct 17 16:28:14 2018 Module time: user time = 8.55 seconds = 0.14 minutes system time = 0.65 seconds = 0.01 minutes total time = 10 seconds = 0.17 minutes Total time: user time = 98.66 seconds = 1.64 minutes system time = 2.06 seconds = 0.03 minutes total time = 103 seconds = 1.72 minutes N-Body: Complex Energy (fragments = (2,), basis = (1, 2): -297.33682776997318) N-Body: Computing complex (2/2) with fragments (1,) in the basis of fragments (1, 2). *** tstart() called on glados *** at Wed Oct 17 16:28:14 2018 => Loading Basis Set <= Name: ANONYMOUSA6868012 Role: ORBITAL Keyword: BASIS atoms 1, 3, 5, 7, 9, 11 entry C line 144 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs atoms 2, 4, 6, 8, 10, 12 entry H line 14 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs atoms 13 entry I line 2463 (ECP: line 3806) file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs !!! WARNING: ECP capability is in beta. Please check occupations closely. !!! --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel Smith RHF Reference 1 Threads, 953 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Angstrom), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- C 0.000000000000 0.703980000000 1.219329000000 12.000000000000 H 0.000000000000 1.251078000000 2.166931000000 1.007825032070 C 0.000000000000 -0.703980000000 1.219329000000 12.000000000000 H 0.000000000000 -1.251078000000 2.166931000000 1.007825032070 C 0.000000000000 1.407959000000 0.000000000000 12.000000000000 H 0.000000000000 2.502156000000 -0.000001000000 1.007825032070 C 0.000000000000 -1.407959000000 0.000000000000 12.000000000000 H 0.000000000000 -2.502156000000 -0.000001000000 1.007825032070 C 0.000000000000 0.703979000000 -1.219329000000 12.000000000000 H 0.000000000000 1.251078000000 -2.166930000000 1.007825032070 C 0.000000000000 -0.703979000000 -1.219329000000 12.000000000000 H 0.000000000000 -1.251078000000 -2.166930000000 1.007825032070 Gh(I) -4.000000000000 -0.003979317978 -0.006893251117 126.904472681000 Running in c1 symmetry. Rotational constants: A = 0.09335 B = 0.00795 C = 0.00795 [cm^-1] Rotational constants: A = 2798.52771 B = 238.29937 C = 238.29934 [MHz] Nuclear repulsion = 201.595362508032736 Charge = 0 Multiplicity = 1 Electrons = 42 Nalpha = 21 Nbeta = 21 ==> 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: ANONYMOUSA6868012 Blend: DEF2-TZVPPD Number of shells: 139 Number of basis function: 383 Number of Cartesian functions: 435 Spherical Harmonics?: true Max angular momentum: 3 Core potential: ANONYMOUSA6868012 Number of shells: 4 Number of ECP primitives: 29 Number of ECP core electrons: 28 Max angular momentum: 3 => Loading Basis Set <= Name: (ANONYMOUSA6868012 AUX) Role: JKFIT Keyword: DF_BASIS_SCF atoms 1, 3, 5, 7, 9, 11 entry C line 203 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs atoms 2, 4, 6, 8, 10, 12 entry H line 23 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs atoms 13 entry I line 4985 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs ==> Pre-Iterations <== ------------------------------------------------------- Irrep Nso Nmo Nalpha Nbeta Ndocc Nsocc ------------------------------------------------------- A 383 383 0 0 0 0 ------------------------------------------------------- Total 383 383 21 21 21 0 ------------------------------------------------------- ==> Integral Setup <== ==> DiskDFJK: Density-Fitted J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: No OpenMP threads: 1 Integrals threads: 1 Memory (MB): 715 Algorithm: Core Integral Cache: NONE Schwarz Cutoff: 1E-12 Fitting Condition: 1E-12 => Auxiliary Basis Set <= Basis Set: (ANONYMOUSA6868012 AUX) Blend: DEF2-TZVPP-JKFIT Number of shells: 232 Number of basis function: 776 Number of Cartesian functions: 963 Spherical Harmonics?: true Max angular momentum: 5 Minimum eigenvalue in the overlap matrix is 7.1980164503E-07. 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: -232.59161467633683 -2.32592e+02 1.14383e-02 @DF-RHF iter 1: -230.63357508899048 1.95804e+00 1.13505e-03 @DF-RHF iter 2: -230.76700887044518 -1.33434e-01 3.56176e-04 DIIS @DF-RHF iter 3: -230.77992300130805 -1.29141e-02 1.50712e-04 DIIS @DF-RHF iter 4: -230.78211240640880 -2.18941e-03 2.31837e-05 SOSCF, nmicro = 5 @DF-RHF iter 5: -230.78218745474254 -7.50483e-05 2.74437e-07 SOSCF, nmicro = 5 @DF-RHF iter 6: -230.78218746071974 -5.97720e-09 2.96749e-09 SOSCF, nmicro = conv ==> Post-Iterations <== Orbital Energies [Eh] --------------------- Doubly Occupied: 1A -11.241736 2A -11.241200 3A -11.241200 4A -11.240040 5A -11.240040 6A -11.239471 7A -1.141573 8A -1.009171 9A -1.009170 10A -0.819922 11A -0.819922 12A -0.702557 13A -0.642938 14A -0.614226 15A -0.584492 16A -0.584491 17A -0.497101 18A -0.493715 19A -0.493715 20A -0.334822 21A -0.334822 Virtual: 22A 0.045945 23A 0.053734 24A 0.053734 25A 0.070527 26A 0.096242 27A 0.096242 28A 0.104977 29A 0.106432 30A 0.106432 31A 0.112858 32A 0.112858 33A 0.136039 34A 0.155778 35A 0.192350 36A 0.192350 37A 0.203334 38A 0.203334 39A 0.204029 40A 0.209775 41A 0.209777 42A 0.212407 43A 0.237003 44A 0.237003 45A 0.238633 46A 0.245047 47A 0.245047 48A 0.256759 49A 0.276284 50A 0.290448 51A 0.290448 52A 0.296408 53A 0.306972 54A 0.309050 55A 0.309050 56A 0.321467 57A 0.321467 58A 0.331202 59A 0.331202 60A 0.340505 61A 0.340505 62A 0.348454 63A 0.348454 64A 0.387748 65A 0.388953 66A 0.392964 67A 0.399826 68A 0.410267 69A 0.424128 70A 0.424128 71A 0.433975 72A 0.437123 73A 0.437123 74A 0.438171 75A 0.463412 76A 0.463412 77A 0.472850 78A 0.484345 79A 0.484345 80A 0.486338 81A 0.486338 82A 0.506663 83A 0.506663 84A 0.520482 85A 0.521858 86A 0.539970 87A 0.563900 88A 0.566970 89A 0.566970 90A 0.568742 91A 0.568742 92A 0.587032 93A 0.587032 94A 0.605728 95A 0.605728 96A 0.616705 97A 0.616705 98A 0.635635 99A 0.635635 100A 0.651103 101A 0.651576 102A 0.670163 103A 0.670165 104A 0.670336 105A 0.676877 106A 0.696503 107A 0.709106 108A 0.709106 109A 0.733676 110A 0.733679 111A 0.757131 112A 0.765657 113A 0.765661 114A 0.790670 115A 0.800893 116A 0.807157 117A 0.807652 118A 0.826385 119A 0.826385 120A 0.834067 121A 0.834067 122A 0.840163 123A 0.840163 124A 0.853224 125A 0.855749 126A 0.855753 127A 0.883447 128A 0.883447 129A 0.888398 130A 0.907270 131A 0.907270 132A 0.910760 133A 0.924969 134A 0.924969 135A 0.965881 136A 0.986073 137A 0.986074 138A 0.996757 139A 1.070048 140A 1.082885 141A 1.085103 142A 1.085103 143A 1.107969 144A 1.121111 145A 1.121111 146A 1.123820 147A 1.134663 148A 1.134663 149A 1.161908 150A 1.248280 151A 1.248796 152A 1.248796 153A 1.272226 154A 1.280646 155A 1.292355 156A 1.387937 157A 1.387937 158A 1.390539 159A 1.390539 160A 1.416341 161A 1.416341 162A 1.436197 163A 1.436197 164A 1.530999 165A 1.536644 166A 1.536645 167A 1.564062 168A 1.620246 169A 1.620246 170A 1.658955 171A 1.658955 172A 1.668802 173A 1.668802 174A 1.704640 175A 1.723760 176A 1.723760 177A 1.808405 178A 1.811239 179A 1.811240 180A 1.876507 181A 1.890732 182A 1.913851 183A 1.947158 184A 1.947159 185A 1.977386 186A 1.977387 187A 1.979467 188A 1.990119 189A 1.992248 190A 1.992249 191A 2.001924 192A 2.002436 193A 2.002437 194A 2.012170 195A 2.012171 196A 2.061805 197A 2.084655 198A 2.084656 199A 2.089608 200A 2.097097 201A 2.097112 202A 2.104227 203A 2.178933 204A 2.178933 205A 2.191619 206A 2.207487 207A 2.207488 208A 2.218517 209A 2.334401 210A 2.334401 211A 2.356482 212A 2.361898 213A 2.361898 214A 2.389547 215A 2.389548 216A 2.397383 217A 2.397383 218A 2.454794 219A 2.460651 220A 2.514991 221A 2.629643 222A 2.677845 223A 2.677846 224A 2.683322 225A 2.693925 226A 2.693926 227A 2.811790 228A 2.811790 229A 2.865478 230A 2.948558 231A 3.007516 232A 3.007516 233A 3.013019 234A 3.063224 235A 3.063225 236A 3.073004 237A 3.113220 238A 3.113221 239A 3.180009 240A 3.180009 241A 3.223368 242A 3.250261 243A 3.250261 244A 3.343642 245A 3.374450 246A 3.376970 247A 3.376970 248A 3.406594 249A 3.435894 250A 3.435894 251A 3.449875 252A 3.449876 253A 3.457400 254A 3.475692 255A 3.475693 256A 3.500845 257A 3.500845 258A 3.504364 259A 3.554313 260A 3.554314 261A 3.637953 262A 3.637953 263A 3.690667 264A 3.696350 265A 3.705744 266A 3.705744 267A 3.712381 268A 3.737203 269A 3.737204 270A 3.755638 271A 3.755638 272A 3.774066 273A 3.792542 274A 3.820319 275A 3.820319 276A 3.845556 277A 3.845557 278A 3.934551 279A 3.950788 280A 3.956265 281A 4.007793 282A 4.007793 283A 4.028064 284A 4.054782 285A 4.066758 286A 4.072018 287A 4.072019 288A 4.112501 289A 4.146136 290A 4.165842 291A 4.165842 292A 4.180160 293A 4.180161 294A 4.224189 295A 4.251614 296A 4.251615 297A 4.285305 298A 4.328836 299A 4.328836 300A 4.357941 301A 4.357942 302A 4.452835 303A 4.452836 304A 4.532090 305A 4.546425 306A 4.546474 307A 4.546926 308A 4.577576 309A 4.577576 310A 4.597160 311A 4.597161 312A 4.597574 313A 4.597575 314A 4.649870 315A 4.649870 316A 4.700314 317A 4.700314 318A 4.706236 319A 4.815010 320A 4.815010 321A 4.915683 322A 4.945759 323A 5.035048 324A 5.035048 325A 5.041474 326A 5.077390 327A 5.077391 328A 5.135242 329A 5.135243 330A 5.141051 331A 5.141051 332A 5.149182 333A 5.202696 334A 5.244898 335A 5.322360 336A 5.322362 337A 5.347708 338A 5.554010 339A 5.554011 340A 5.575521 341A 5.575522 342A 5.715823 343A 5.715824 344A 5.733461 345A 5.749995 346A 5.877972 347A 5.974547 348A 5.974547 349A 6.076815 350A 6.119782 351A 6.119782 352A 6.217335 353A 6.494448 354A 6.494449 355A 6.639459 356A 7.200669 357A 10.167071 358A 10.167071 359A 10.203383 360A 10.207071 361A 10.209204 362A 10.209204 363A 10.213194 364A 10.216669 365A 10.216670 366A 10.252323 367A 12.696661 368A 12.696661 369A 12.737883 370A 12.740980 371A 12.740982 372A 17.064952 373A 24.101229 374A 24.279606 375A 24.279606 376A 24.382840 377A 24.382842 378A 25.183433 379A 84.155846 380A 84.155846 381A 84.230882 382A 88.250767 383A 289.043889 Final Occupation by Irrep: A DOCC [ 21 ] Energy converged. @DF-RHF Final Energy: -230.78218746071974 => Energetics <= Nuclear Repulsion Energy = 201.5953625080327356 One-Electron Energy = -709.7024568576046022 Two-Electron Energy = 277.3249068888521265 Total Energy = -230.7821874607197401 Properties will be evaluated at 0.000000, 0.000000, 0.000000 [a0] Properties computed using the SCF density matrix Nuclear Dipole Moment: [e a0] X: 0.0000 Y: 0.0000 Z: -0.0000 Electronic Dipole Moment: [e a0] X: 0.0015 Y: 0.0000 Z: 0.0000 Dipole Moment: [e a0] X: 0.0015 Y: 0.0000 Z: 0.0000 Total: 0.0015 Dipole Moment: [D] X: 0.0039 Y: 0.0000 Z: 0.0000 Total: 0.0039 *** tstop() called on glados at Wed Oct 17 16:29:25 2018 Module time: user time = 68.86 seconds = 1.15 minutes system time = 0.81 seconds = 0.01 minutes total time = 71 seconds = 1.18 minutes Total time: user time = 167.52 seconds = 2.79 minutes system time = 2.87 seconds = 0.05 minutes total time = 174 seconds = 2.90 minutes *** tstart() called on glados *** at Wed Oct 17 16:29:25 2018 //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>// // DFMP2 // //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< Loading Basis Set <= Name: (ANONYMOUSA6868012 AUX) Role: RIFIT Keyword: DF_BASIS_MP2 atoms 1, 3, 5, 7, 9, 11 entry C line 223 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs atoms 2, 4, 6, 8, 10, 12 entry H line 22 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs atoms 13 entry I line 3812 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs -------------------------------------------------------- DF-MP2 2nd-Order Density-Fitted Moller-Plesset Theory RMP2 Wavefunction, 1 Threads Rob Parrish, Justin Turney, Andy Simmonett, Ed Hohenstein, and C. David Sherrill -------------------------------------------------------- => Auxiliary Basis Set <= Basis Set: (ANONYMOUSA6868012 AUX) Blend: DEF2-TZVPPD-RI Number of shells: 276 Number of basis function: 986 Number of Cartesian functions: 1244 Spherical Harmonics?: true Max angular momentum: 5 -------------------------------------------------------- NBF = 383, NAUX = 986 -------------------------------------------------------- CLASS FOCC OCC AOCC AVIR VIR FVIR PAIRS 0 21 21 362 362 0 -------------------------------------------------------- ----------------------------------------------------------- ==================> DF-MP2 Energies <==================== ----------------------------------------------------------- Reference Energy = -230.7821874607197401 [Eh] Singles Energy = -0.0000000000000000 [Eh] Same-Spin Energy = -0.2501566815828407 [Eh] Opposite-Spin Energy = -0.8158203267104388 [Eh] Correlation Energy = -1.0659770082932796 [Eh] Total Energy = -231.8481644690130281 [Eh] ----------------------------------------------------------- ================> DF-SCS-MP2 Energies <================== ----------------------------------------------------------- SCS Same-Spin Scale = 0.3333333333333333 [-] SCS Opposite-Spin Scale = 1.2000000000000000 [-] SCS Same-Spin Energy = -0.0833855605276135 [Eh] SCS Opposite-Spin Energy = -0.9789843920525265 [Eh] SCS Correlation Energy = -1.0623699525801400 [Eh] SCS Total Energy = -231.8445574132998672 [Eh] ----------------------------------------------------------- *** tstop() called on glados at Wed Oct 17 16:29:36 2018 Module time: user time = 9.99 seconds = 0.17 minutes system time = 0.75 seconds = 0.01 minutes total time = 11 seconds = 0.18 minutes Total time: user time = 177.51 seconds = 2.96 minutes system time = 3.62 seconds = 0.06 minutes total time = 185 seconds = 3.08 minutes N-Body: Complex Energy (fragments = (1,), basis = (1, 2): -231.84816446901303) ==> N-Body: Now computing 2-body complexes <== N-Body: Computing complex (1/1) with fragments (1, 2) in the basis of fragments (1, 2). *** tstart() called on glados *** at Wed Oct 17 16:29:36 2018 => Loading Basis Set <= Name: ANONYMOUSA6868012 Role: ORBITAL Keyword: BASIS atoms 1, 3, 5, 7, 9, 11 entry C line 144 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs atoms 2, 4, 6, 8, 10, 12 entry H line 14 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs atoms 13 entry I line 2463 (ECP: line 3806) file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs !!! WARNING: ECP capability is in beta. Please check occupations closely. !!! --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel Smith RHF Reference 1 Threads, 953 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Angstrom), charge = -1, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- C 0.000000000000 0.703980000000 1.219329000000 12.000000000000 H 0.000000000000 1.251078000000 2.166931000000 1.007825032070 C 0.000000000000 -0.703980000000 1.219329000000 12.000000000000 H 0.000000000000 -1.251078000000 2.166931000000 1.007825032070 C 0.000000000000 1.407959000000 0.000000000000 12.000000000000 H 0.000000000000 2.502156000000 -0.000001000000 1.007825032070 C 0.000000000000 -1.407959000000 0.000000000000 12.000000000000 H 0.000000000000 -2.502156000000 -0.000001000000 1.007825032070 C 0.000000000000 0.703979000000 -1.219329000000 12.000000000000 H 0.000000000000 1.251078000000 -2.166930000000 1.007825032070 C 0.000000000000 -0.703979000000 -1.219329000000 12.000000000000 H 0.000000000000 -1.251078000000 -2.166930000000 1.007825032070 I -4.000000000000 -0.003979317978 -0.006893251117 126.904472681000 Running in c1 symmetry. Rotational constants: A = 0.09335 B = 0.00795 C = 0.00795 [cm^-1] Rotational constants: A = 2798.52771 B = 238.29937 C = 238.29934 [MHz] Nuclear repulsion = 330.729423978427690 Charge = -1 Multiplicity = 1 Electrons = 68 Nalpha = 34 Nbeta = 34 ==> 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: ANONYMOUSA6868012 Blend: DEF2-TZVPPD Number of shells: 139 Number of basis function: 383 Number of Cartesian functions: 435 Spherical Harmonics?: true Max angular momentum: 3 Core potential: ANONYMOUSA6868012 Number of shells: 4 Number of ECP primitives: 29 Number of ECP core electrons: 28 Max angular momentum: 3 => Loading Basis Set <= Name: (ANONYMOUSA6868012 AUX) Role: JKFIT Keyword: DF_BASIS_SCF atoms 1, 3, 5, 7, 9, 11 entry C line 203 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs atoms 2, 4, 6, 8, 10, 12 entry H line 23 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs atoms 13 entry I line 4985 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs ==> Pre-Iterations <== ------------------------------------------------------- Irrep Nso Nmo Nalpha Nbeta Ndocc Nsocc ------------------------------------------------------- A 383 383 0 0 0 0 ------------------------------------------------------- Total 383 383 34 34 34 0 ------------------------------------------------------- ==> Integral Setup <== ==> DiskDFJK: Density-Fitted J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: No OpenMP threads: 1 Integrals threads: 1 Memory (MB): 715 Algorithm: Core Integral Cache: NONE Schwarz Cutoff: 1E-12 Fitting Condition: 1E-12 => Auxiliary Basis Set <= Basis Set: (ANONYMOUSA6868012 AUX) Blend: DEF2-TZVPP-JKFIT Number of shells: 232 Number of basis function: 776 Number of Cartesian functions: 963 Spherical Harmonics?: true Max angular momentum: 5 Minimum eigenvalue in the overlap matrix is 7.1980164503E-07. Using Symmetric Orthogonalization. SCF Guess: Superposition of Atomic Densities via on-the-fly atomic UHF. WARNING: Atomic UHF is not converging! Try casting from a smaller basis or call Rob at CCMST. ==> Iterations <== Total Energy Delta E RMS |[F,P]| @DF-RHF iter 0: 98.27833286654445 9.82783e+01 6.80873e-02 @DF-RHF iter 1: -307.55680558197594 -4.05835e+02 2.76240e-02 @DF-RHF iter 2: -103.22514603001605 2.04332e+02 4.09154e-02 DIIS @DF-RHF iter 3: -391.09651524481296 -2.87871e+02 4.41948e-02 DIIS @DF-RHF iter 4: -393.97080862164449 -2.87429e+00 4.71439e-02 DIIS @DF-RHF iter 5: -393.44754633231366 5.23262e-01 4.72897e-02 DIIS @DF-RHF iter 6: -400.86126602132867 -7.41372e+00 4.37847e-02 DIIS @DF-RHF iter 7: -398.68419865202378 2.17707e+00 4.38535e-02 DIIS @DF-RHF iter 8: -399.78672389046085 -1.10253e+00 4.37675e-02 DIIS @DF-RHF iter 9: -497.98214995470443 -9.81954e+01 2.05115e-02 DIIS @DF-RHF iter 10: -523.45705192975197 -2.54749e+01 9.08515e-03 DIIS @DF-RHF iter 11: -525.82345959394286 -2.36641e+00 5.00226e-03 SOSCF, nmicro = 5 @DF-RHF iter 12: -526.03553160169804 -2.12072e-01 3.11881e-03 SOSCF, nmicro = 5 @DF-RHF iter 13: -526.91833818606347 -8.82807e-01 1.11198e-03 SOSCF, nmicro = 5 @DF-RHF iter 14: -527.02277857063211 -1.04440e-01 2.23224e-04 SOSCF, nmicro = 5 @DF-RHF iter 15: -527.04125438675101 -1.84758e-02 1.97635e-04 SOSCF, nmicro = 5 @DF-RHF iter 16: -527.04667272764777 -5.41834e-03 1.48685e-04 SOSCF, nmicro = 5 @DF-RHF iter 17: -527.04894893791914 -2.27621e-03 9.53711e-05 SOSCF, nmicro = 5 @DF-RHF iter 18: -527.05160549807010 -2.65656e-03 2.88670e-05 SOSCF, nmicro = 5 @DF-RHF iter 19: -527.05173666464748 -1.31167e-04 1.30318e-05 SOSCF, nmicro = 5 @DF-RHF iter 20: -527.05177333562779 -3.66710e-05 9.52657e-06 SOSCF, nmicro = 5 @DF-RHF iter 21: -527.05179405666024 -2.07210e-05 7.34377e-06 SOSCF, nmicro = 5 @DF-RHF iter 22: -527.05180863285250 -1.45762e-05 7.15694e-06 SOSCF, nmicro = 5 @DF-RHF iter 23: -527.05182030256071 -1.16697e-05 6.00771e-06 SOSCF, nmicro = 5 @DF-RHF iter 24: -527.05183046991033 -1.01673e-05 6.46915e-06 SOSCF, nmicro = 5 @DF-RHF iter 25: -527.05183989394004 -9.42403e-06 5.64293e-06 SOSCF, nmicro = 5 @DF-RHF iter 26: -527.05184902310077 -9.12916e-06 6.38319e-06 SOSCF, nmicro = 5 @DF-RHF iter 27: -527.05185814510639 -9.12201e-06 5.67107e-06 SOSCF, nmicro = 5 @DF-RHF iter 28: -527.05186745762421 -9.31252e-06 6.56666e-06 SOSCF, nmicro = 5 @DF-RHF iter 29: -527.05187710428709 -9.64666e-06 5.88135e-06 SOSCF, nmicro = 5 @DF-RHF iter 30: -527.05188720172237 -1.00974e-05 6.88499e-06 SOSCF, nmicro = 5 @DF-RHF iter 31: -527.05189784445361 -1.06427e-05 6.19022e-06 SOSCF, nmicro = 5 @DF-RHF iter 32: -527.05190912254125 -1.12781e-05 7.28199e-06 SOSCF, nmicro = 5 @DF-RHF iter 33: -527.05192111399970 -1.19915e-05 6.56312e-06 SOSCF, nmicro = 5 @DF-RHF iter 34: -527.05193390261616 -1.27886e-05 7.73341e-06 SOSCF, nmicro = 5 @DF-RHF iter 35: -527.05194756313415 -1.36605e-05 6.98569e-06 SOSCF, nmicro = 5 @DF-RHF iter 36: -527.05196218223341 -1.46191e-05 8.22936e-06 SOSCF, nmicro = 5 @DF-RHF iter 37: -527.05197783805806 -1.56558e-05 7.45278e-06 SOSCF, nmicro = 5 @DF-RHF iter 38: -527.05199462528685 -1.67872e-05 8.76726e-06 SOSCF, nmicro = 5 @DF-RHF iter 39: -527.05201262974924 -1.80045e-05 7.96387e-06 SOSCF, nmicro = 5 @DF-RHF iter 40: -527.05203195756451 -1.93278e-05 9.34858e-06 SOSCF, nmicro = 5 @DF-RHF iter 41: -527.05205270580643 -2.07482e-05 8.52082e-06 SOSCF, nmicro = 5 @DF-RHF iter 42: -527.05207499466883 -2.22889e-05 9.97714e-06 SOSCF, nmicro = 5 @DF-RHF iter 43: -527.05209893602887 -2.39414e-05 9.12684e-06 SOSCF, nmicro = 5 @DF-RHF iter 44: -527.05212466654655 -2.57305e-05 1.06582e-05 SOSCF, nmicro = 5 @DF-RHF iter 45: -527.05215231684372 -2.76503e-05 9.78592e-06 SOSCF, nmicro = 5 @DF-RHF iter 46: -527.05218204239657 -2.97256e-05 1.13978e-05 SOSCF, nmicro = 5 @DF-RHF iter 47: -527.05221399736763 -3.19550e-05 1.05027e-05 SOSCF, nmicro = 5 @DF-RHF iter 48: -527.05224835845206 -3.43611e-05 1.22028e-05 SOSCF, nmicro = 5 @DF-RHF iter 49: -527.05228530937950 -3.69509e-05 1.12825e-05 SOSCF, nmicro = 5 @DF-RHF iter 50: -527.05232505072036 -3.97413e-05 1.30807e-05 SOSCF, nmicro = 5 @DF-RHF iter 51: -527.05236780348127 -4.27528e-05 1.21315e-05 SOSCF, nmicro = 5 @DF-RHF iter 52: -527.05241379515837 -4.59917e-05 1.40397e-05 SOSCF, nmicro = 5 @DF-RHF iter 53: -527.05246329404508 -4.94989e-05 1.30569e-05 SOSCF, nmicro = 5 @DF-RHF iter 54: -527.05251655820223 -5.32642e-05 1.50888e-05 SOSCF, nmicro = 5 @DF-RHF iter 55: -527.05257391638611 -5.73582e-05 1.40672e-05 SOSCF, nmicro = 5 @DF-RHF iter 56: -527.05263566187568 -6.17455e-05 1.62381e-05 SOSCF, nmicro = 5 @DF-RHF iter 57: -527.05270220151010 -6.65396e-05 1.51731e-05 SOSCF, nmicro = 5 @DF-RHF iter 58: -527.05277386997295 -7.16685e-05 1.74995e-05 SOSCF, nmicro = 5 @DF-RHF iter 59: -527.05285117610049 -7.73061e-05 1.63876e-05 SOSCF, nmicro = 5 @DF-RHF iter 60: -527.05293450486181 -8.33288e-05 1.88872e-05 SOSCF, nmicro = 5 @DF-RHF iter 61: -527.05302450019440 -8.99953e-05 1.77274e-05 SOSCF, nmicro = 5 @DF-RHF iter 62: -527.05312161063637 -9.71104e-05 2.04192e-05 SOSCF, nmicro = 5 @DF-RHF iter 63: -527.05322666197856 -1.05051e-04 1.92146e-05 SOSCF, nmicro = 5 @DF-RHF iter 64: -527.05334018709561 -1.13525e-04 2.21190e-05 SOSCF, nmicro = 5 @DF-RHF iter 65: -527.05346326122992 -1.23074e-04 2.08785e-05 SOSCF, nmicro = 5 @DF-RHF iter 66: -527.05359653496214 -1.33274e-04 2.40181e-05 SOSCF, nmicro = 5 @DF-RHF iter 67: -527.05374143320057 -1.44898e-04 2.27596e-05 SOSCF, nmicro = 5 @DF-RHF iter 68: -527.05389877885852 -1.57346e-04 2.61602e-05 SOSCF, nmicro = 5 @DF-RHF iter 69: -527.05407049941664 -1.71721e-04 2.49141e-05 SOSCF, nmicro = 5 @DF-RHF iter 70: -527.05425768102452 -1.87182e-04 2.86062e-05 SOSCF, nmicro = 5 @DF-RHF iter 71: -527.05446299383891 -2.05313e-04 2.74224e-05 SOSCF, nmicro = 5 @DF-RHF iter 72: -527.05468794095793 -2.24947e-04 3.14424e-05 SOSCF, nmicro = 5 @DF-RHF iter 73: -527.05493632362777 -2.48383e-04 3.04005e-05 SOSCF, nmicro = 5 @DF-RHF iter 74: -527.05521032488377 -2.74001e-04 3.47920e-05 SOSCF, nmicro = 5 @DF-RHF iter 75: -527.05551552258657 -3.05198e-04 3.40183e-05 SOSCF, nmicro = 5 @DF-RHF iter 76: -527.05585523183618 -3.39709e-04 3.88296e-05 SOSCF, nmicro = 5 @DF-RHF iter 77: -527.05623789795277 -3.82666e-04 3.85247e-05 SOSCF, nmicro = 5 @DF-RHF iter 78: -527.05666872940742 -4.30831e-04 4.37944e-05 SOSCF, nmicro = 5 @DF-RHF iter 79: -527.05716085827703 -4.92129e-04 4.42746e-05 SOSCF, nmicro = 5 @DF-RHF iter 80: -527.05772254505564 -5.61687e-04 4.99789e-05 SOSCF, nmicro = 5 @DF-RHF iter 81: -527.05837433132524 -6.51786e-04 5.17212e-05 SOSCF, nmicro = 5 @DF-RHF iter 82: -527.05912861486422 -7.54284e-04 5.76053e-05 SOSCF, nmicro = 5 @DF-RHF iter 83: -527.06001558037224 -8.86966e-04 6.12217e-05 SOSCF, nmicro = 5 @DF-RHF iter 84: -527.06104927303761 -1.03369e-03 6.63196e-05 SOSCF, nmicro = 5 @DF-RHF iter 85: -527.06226182840544 -1.21256e-03 7.21570e-05 SOSCF, nmicro = 5 @DF-RHF iter 86: -527.06364953272418 -1.38770e-03 7.37924e-05 SOSCF, nmicro = 5 @DF-RHF iter 87: -527.06519954406951 -1.55001e-03 8.06120e-05 SOSCF, nmicro = 5 @DF-RHF iter 88: -527.06684177413217 -1.64223e-03 7.41893e-05 SOSCF, nmicro = 5 @DF-RHF iter 89: -527.06844386704597 -1.60209e-03 7.83330e-05 SOSCF, nmicro = 5 @DF-RHF iter 90: -527.06989341874294 -1.44955e-03 6.26184e-05 SOSCF, nmicro = 5 @DF-RHF iter 91: -527.07104504055076 -1.15162e-03 6.21994e-05 SOSCF, nmicro = 5 @DF-RHF iter 92: -527.07190745796163 -8.62417e-04 4.42536e-05 SOSCF, nmicro = 5 @DF-RHF iter 93: -527.07248373478728 -5.76277e-04 4.17698e-05 SOSCF, nmicro = 5 @DF-RHF iter 94: -527.07286218571573 -3.78451e-04 2.83165e-05 SOSCF, nmicro = 5 @DF-RHF iter 95: -527.07309861734711 -2.36432e-04 2.63054e-05 SOSCF, nmicro = 5 @DF-RHF iter 96: -527.07324933060659 -1.50713e-04 1.82057e-05 SOSCF, nmicro = 5 @DF-RHF iter 97: -527.07334802562048 -9.86950e-05 1.74594e-05 SOSCF, nmicro = 5 @DF-RHF iter 98: -527.07341628234462 -6.82567e-05 1.30640e-05 SOSCF, nmicro = 5 @DF-RHF iter 99: -527.07346803328926 -5.17509e-05 1.34819e-05 SOSCF, nmicro = 5 @DF-RHF iter 100: -527.07351006507906 -4.20318e-05 1.10288e-05 SOSCF, nmicro = 5 @DF-RHF iter 101: -527.07354734885632 -3.72838e-05 1.21237e-05 SOSCF, nmicro = 5 @DF-RHF iter 102: -527.07358185446253 -3.45056e-05 1.03880e-05 SOSCF, nmicro = 5 @DF-RHF iter 103: -527.07361500489276 -3.31504e-05 1.17345e-05 SOSCF, nmicro = 5 @DF-RHF iter 104: -527.07364738625256 -3.23814e-05 1.01903e-05 SOSCF, nmicro = 5 @DF-RHF iter 105: -527.07367927973121 -3.18935e-05 1.16176e-05 SOSCF, nmicro = 5 @DF-RHF iter 106: -527.07371090397623 -3.16242e-05 1.01080e-05 SOSCF, nmicro = 5 @DF-RHF iter 107: -527.07374224050454 -3.13365e-05 1.15664e-05 SOSCF, nmicro = 5 @DF-RHF iter 108: -527.07377340917799 -3.11687e-05 1.00518e-05 SOSCF, nmicro = 5 @DF-RHF iter 109: -527.07380432196555 -3.09128e-05 1.15251e-05 SOSCF, nmicro = 5 @DF-RHF iter 110: -527.07383506824669 -3.07463e-05 9.99811e-06 SOSCF, nmicro = 5 @DF-RHF iter 111: -527.07386554783670 -3.04796e-05 1.14779e-05 SOSCF, nmicro = 5 @DF-RHF iter 112: -527.07389583793815 -3.02901e-05 9.93996e-06 SOSCF, nmicro = 5 @DF-RHF iter 113: -527.07392584018964 -3.00023e-05 1.14196e-05 SOSCF, nmicro = 5 @DF-RHF iter 114: -527.07395562509487 -2.97849e-05 9.87491e-06 SOSCF, nmicro = 5 @DF-RHF iter 115: -527.07398509944619 -2.94744e-05 1.13486e-05 SOSCF, nmicro = 5 @DF-RHF iter 116: -527.07401432899928 -2.92296e-05 9.80195e-06 SOSCF, nmicro = 5 @DF-RHF iter 117: -527.07404322640991 -2.88974e-05 1.12646e-05 SOSCF, nmicro = 5 @DF-RHF iter 118: -527.07407185368527 -2.86273e-05 9.72069e-06 SOSCF, nmicro = 5 @DF-RHF iter 119: -527.07410012926618 -2.82756e-05 1.11679e-05 SOSCF, nmicro = 5 @DF-RHF iter 120: -527.07412811197980 -2.79827e-05 9.63111e-06 SOSCF, nmicro = 5 @DF-RHF iter 121: -527.07415572595244 -2.76140e-05 1.10591e-05 SOSCF, nmicro = 5 @DF-RHF iter 122: -527.07418302710471 -2.73012e-05 9.53344e-06 SOSCF, nmicro = 5 @DF-RHF iter 123: -527.07420994509164 -2.69180e-05 1.09392e-05 SOSCF, nmicro = 5 @DF-RHF iter 124: -527.07423653315357 -2.65881e-05 9.42808e-06 SOSCF, nmicro = 5 @DF-RHF iter 125: -527.07426272628447 -2.61931e-05 1.08092e-05 SOSCF, nmicro = 5 @DF-RHF iter 126: -527.07428857517061 -2.58489e-05 9.31552e-06 SOSCF, nmicro = 5 @DF-RHF iter 127: -527.07431402000213 -2.54448e-05 1.06700e-05 SOSCF, nmicro = 5 @DF-RHF iter 128: -527.07433910903251 -2.50890e-05 9.19637e-06 SOSCF, nmicro = 5 @DF-RHF iter 129: -527.07436378737202 -2.46783e-05 1.05228e-05 SOSCF, nmicro = 5 @DF-RHF iter 130: -527.07438810088104 -2.43135e-05 9.07123e-06 SOSCF, nmicro = 5 @DF-RHF iter 131: -527.07441199947971 -2.38986e-05 1.03684e-05 SOSCF, nmicro = 5 @DF-RHF iter 132: -527.07443552673033 -2.35273e-05 8.94074e-06 SOSCF, nmicro = 5 @DF-RHF iter 133: -527.07445863701491 -2.31103e-05 1.02080e-05 SOSCF, nmicro = 5 @DF-RHF iter 134: -527.07448137166205 -2.27346e-05 8.80554e-06 SOSCF, nmicro = 5 @DF-RHF iter 135: -527.07450368935667 -2.23177e-05 1.00423e-05 SOSCF, nmicro = 5 @DF-RHF iter 136: -527.07452562928961 -2.19399e-05 8.66624e-06 SOSCF, nmicro = 5 @DF-RHF iter 137: -527.07454715409756 -2.15248e-05 9.87229e-06 SOSCF, nmicro = 5 @DF-RHF iter 138: -527.07456830088370 -2.11468e-05 8.52344e-06 SOSCF, nmicro = 5 @DF-RHF iter 139: -527.07458903606391 -2.07352e-05 9.69869e-06 SOSCF, nmicro = 5 @DF-RHF iter 140: -527.07460939469308 -2.03586e-05 8.37771e-06 SOSCF, nmicro = 5 @DF-RHF iter 141: -527.07462934670377 -1.99520e-05 9.52224e-06 SOSCF, nmicro = 5 @DF-RHF iter 142: -527.07464892521102 -1.95785e-05 8.22959e-06 SOSCF, nmicro = 5 @DF-RHF iter 143: -527.07466810332528 -1.91781e-05 9.34362e-06 SOSCF, nmicro = 5 @DF-RHF iter 144: -527.07468691233430 -1.88090e-05 8.07959e-06 SOSCF, nmicro = 5 @DF-RHF iter 145: -527.07470532835987 -1.84160e-05 9.16346e-06 SOSCF, nmicro = 5 @DF-RHF iter 146: -527.07472338087666 -1.80525e-05 7.92819e-06 SOSCF, nmicro = 5 @DF-RHF iter 147: -527.07474104868709 -1.76678e-05 8.98229e-06 SOSCF, nmicro = 5 @DF-RHF iter 148: -527.07475835962941 -1.73109e-05 7.77582e-06 SOSCF, nmicro = 5 @DF-RHF iter 149: -527.07477529500090 -1.69354e-05 8.80065e-06 SOSCF, nmicro = 5 @DF-RHF iter 150: -527.07479188098262 -1.65860e-05 7.62289e-06 SOSCF, nmicro = 5 @DF-RHF iter 151: -527.07480810117147 -1.62202e-05 8.61899e-06 SOSCF, nmicro = 5 @DF-RHF iter 152: -527.07482398021591 -1.58790e-05 7.46977e-06 SOSCF, nmicro = 5 @DF-RHF iter 153: -527.07483950376445 -1.55235e-05 8.43773e-06 SOSCF, nmicro = 5 @DF-RHF iter 154: -527.07485469496896 -1.51912e-05 7.31680e-06 SOSCF, nmicro = 5 @DF-RHF iter 155: -527.07486954140029 -1.48464e-05 8.25723e-06 SOSCF, nmicro = 5 @DF-RHF iter 156: -527.07488406480468 -1.45234e-05 7.16429e-06 SOSCF, nmicro = 5 @DF-RHF iter 157: -527.07489825439927 -1.41896e-05 8.07784e-06 SOSCF, nmicro = 5 @DF-RHF iter 158: -527.07491213067613 -1.38763e-05 7.01253e-06 SOSCF, nmicro = 5 @DF-RHF iter 159: -527.07492568434702 -1.35537e-05 7.89985e-06 SOSCF, nmicro = 5 @DF-RHF iter 160: -527.07493893460628 -1.32503e-05 6.86176e-06 SOSCF, nmicro = 5 @DF-RHF iter 161: -527.07495187359291 -1.29390e-05 7.72353e-06 SOSCF, nmicro = 5 @DF-RHF iter 162: -527.07496451932491 -1.26457e-05 6.71221e-06 SOSCF, nmicro = 5 @DF-RHF iter 163: -527.07497686512352 -1.23458e-05 7.54911e-06 SOSCF, nmicro = 5 @DF-RHF iter 164: -527.07498892789386 -1.20628e-05 6.56409e-06 SOSCF, nmicro = 5 @DF-RHF iter 165: -527.07500070205629 -1.17742e-05 7.37680e-06 SOSCF, nmicro = 5 @DF-RHF iter 166: -527.07501220347535 -1.15014e-05 6.41758e-06 SOSCF, nmicro = 5 @DF-RHF iter 167: -527.07502342750956 -1.12240e-05 7.20676e-06 SOSCF, nmicro = 5 @DF-RHF iter 168: -527.07503438905883 -1.09615e-05 6.27282e-06 SOSCF, nmicro = 5 @DF-RHF iter 169: -527.07504508433453 -1.06953e-05 7.03916e-06 SOSCF, nmicro = 5 @DF-RHF iter 170: -527.07505552731300 -1.04430e-05 6.12997e-06 SOSCF, nmicro = 5 @DF-RHF iter 171: -527.07506571492456 -1.01876e-05 6.87412e-06 SOSCF, nmicro = 5 @DF-RHF iter 172: -527.07507566028596 -9.94536e-06 5.98915e-06 SOSCF, nmicro = 5 @DF-RHF iter 173: -527.07508536104342 -9.70076e-06 6.71176e-06 SOSCF, nmicro = 5 @DF-RHF iter 174: -527.07509482941100 -9.46837e-06 5.85044e-06 SOSCF, nmicro = 5 @DF-RHF iter 175: -527.07510406365463 -9.23424e-06 6.55216e-06 SOSCF, nmicro = 5 @DF-RHF iter 176: -527.07511307523123 -9.01158e-06 5.71396e-06 SOSCF, nmicro = 5 @DF-RHF iter 177: -527.07512186287852 -8.78765e-06 6.39541e-06 SOSCF, nmicro = 5 @DF-RHF iter 178: -527.07513043734286 -8.57446e-06 5.57976e-06 SOSCF, nmicro = 5 @DF-RHF iter 179: -527.07513879785517 -8.36051e-06 6.24156e-06 SOSCF, nmicro = 5 @DF-RHF iter 180: -527.07514695440386 -8.15655e-06 5.44791e-06 SOSCF, nmicro = 5 @DF-RHF iter 181: -527.07515490663286 -7.95223e-06 6.09067e-06 SOSCF, nmicro = 5 @DF-RHF iter 182: -527.07516266392315 -7.75729e-06 5.31846e-06 SOSCF, nmicro = 5 @DF-RHF iter 183: -527.07517022617378 -7.56225e-06 5.94276e-06 SOSCF, nmicro = 5 @DF-RHF iter 184: -527.07517760225130 -7.37608e-06 5.19144e-06 SOSCF, nmicro = 5 @DF-RHF iter 185: -527.07518479228850 -7.19004e-06 5.79785e-06 SOSCF, nmicro = 5 @DF-RHF iter 186: -527.07519180461713 -7.01233e-06 5.06689e-06 SOSCF, nmicro = 5 @DF-RHF iter 187: -527.07519863958646 -6.83497e-06 5.65597e-06 SOSCF, nmicro = 5 @DF-RHF iter 188: -527.07520530503518 -6.66545e-06 4.94483e-06 SOSCF, nmicro = 5 @DF-RHF iter 189: -527.07521180147364 -6.49644e-06 5.51711e-06 SOSCF, nmicro = 5 @DF-RHF iter 190: -527.07521813626886 -6.33480e-06 4.82526e-06 SOSCF, nmicro = 5 @DF-RHF iter 191: -527.07522431012114 -6.17385e-06 5.38127e-06 SOSCF, nmicro = 5 @DF-RHF iter 192: -527.07523032989775 -6.01978e-06 4.70819e-06 SOSCF, nmicro = 5 @DF-RHF iter 193: -527.07523619649726 -5.86660e-06 5.24844e-06 SOSCF, nmicro = 5 @DF-RHF iter 194: -527.07524191630205 -5.71980e-06 4.59362e-06 SOSCF, nmicro = 5 @DF-RHF iter 195: -527.07524749033735 -5.57404e-06 5.11861e-06 SOSCF, nmicro = 5 @DF-RHF iter 196: -527.07525292460252 -5.43427e-06 4.48154e-06 SOSCF, nmicro = 5 @DF-RHF iter 197: -527.07525822018999 -5.29559e-06 4.99174e-06 SOSCF, nmicro = 5 @DF-RHF iter 198: -527.07526338275363 -5.16256e-06 4.37194e-06 SOSCF, nmicro = 5 @DF-RHF iter 199: -527.07526841344213 -5.03069e-06 4.86781e-06 SOSCF, nmicro = 5 @DF-RHF iter 200: -527.07527331753090 -4.90409e-06 4.26479e-06 SOSCF, nmicro = 5 ==> Post-Iterations <== Failed to converge. Iterations did not converge. Traceback (most recent call last): File "/home/mirna.damergi1/yes/envs/p4env/bin/psi4", line 269, in exec(content) File "", line 102, in File "/home/mirna.damergi1/yes/envs/p4env/lib//python3.6/site-packages/psi4/driver/driver.py", line 440, in energy return driver_nbody.nbody_gufunc(energy, name, ptype='energy', **kwargs) File "/home/mirna.damergi1/yes/envs/p4env/lib//python3.6/site-packages/psi4/driver/driver_nbody.py", line 225, in nbody_gufunc component_results = compute_nbody_components(func, method_string, metadata) File "/home/mirna.damergi1/yes/envs/p4env/lib//python3.6/site-packages/psi4/driver/driver_nbody.py", line 413, in compute_nbody_components ptype_dict[pair] = func(method_string, molecule=current_mol, **kwargs) File "/home/mirna.damergi1/yes/envs/p4env/lib//python3.6/site-packages/psi4/driver/driver.py", line 492, in energy wfn = procedures['energy'][lowername](lowername, molecule=molecule, **kwargs) File "/home/mirna.damergi1/yes/envs/p4env/lib//python3.6/site-packages/psi4/driver/procrouting/proc.py", line 128, in select_mp2 return func(name, **kwargs) File "/home/mirna.damergi1/yes/envs/p4env/lib//python3.6/site-packages/psi4/driver/procrouting/proc.py", line 3082, in run_dfmp2 ref_wfn = scf_helper(name, **kwargs) # C1 certified File "/home/mirna.damergi1/yes/envs/p4env/lib//python3.6/site-packages/psi4/driver/procrouting/proc.py", line 1363, in scf_helper e_scf = scf_wfn.compute_energy() RuntimeError: Fatal Error: Iterations did not converge. Error occurred in file: /scratch/psilocaluser/conda-builds/psi4-multiout_1532493090788/work/psi4/src/psi4/libpsi4util/process.cc on line: 112 The most recent 5 function calls were: Psi4 stopped on: Wednesday, 17 October 2018 05:21PM Psi4 wall time for execution: 0:54:56.61 *** Psi4 encountered an error. Buy a developer more coffee! *** Resources and help at github.com/psi4/psi4.