Scratch directory: /home/crduan/psi4_scr// *** tstart() called on gibraltar-53 *** at Wed Jul 29 09:18:11 2020 => Loading Basis Set <= Name: LACVPS Role: ORBITAL Keyword: BASIS atoms 1 entry CR line 424 (ECP: line 1832) file /home/crduan/miniconda/envs/mols_py36/share/psi4/basis/lanl2dz.gbs atoms 2, 4, 6, 8, 11-14, 20-23 entry C line 111 file /home/crduan/miniconda/envs/mols_py36/share/psi4/basis/6-31gs.gbs atoms 3, 5, 7, 9-10, 19 entry O line 145 file /home/crduan/miniconda/envs/mols_py36/share/psi4/basis/6-31gs.gbs atoms 15-18, 24-27 entry H line 44 file /home/crduan/miniconda/envs/mols_py36/share/psi4/basis/6-31gs.gbs !!! WARNING: ECP capability is in beta. Please check occupations closely. !!! --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel G. A. Smith UKS Reference 8 Threads, 22888 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Angstrom), charge = 3, multiplicity = 4: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- CR -0.000216000000 -0.000037000000 0.051619000000 51.940506230000 C 0.010770000000 2.106343000000 0.047661000000 12.000000000000 O 0.043992000000 3.232446000000 0.058779000000 15.994914619570 C 2.103240000000 0.093857000000 0.032953000000 12.000000000000 O 3.227288000000 0.169044000000 0.026268000000 15.994914619570 C -0.010517000000 -2.106409000000 0.047270000000 12.000000000000 O -0.043728000000 -3.232517000000 0.058158000000 15.994914619570 C -2.103193000000 -0.093586000000 0.032422000000 12.000000000000 O -3.227190000000 -0.168885000000 0.025229000000 15.994914619570 O -0.000168000000 -0.000263000000 2.173178000000 15.994914619570 C -0.795980000000 0.798413000000 3.033013000000 12.000000000000 C -0.502232000000 0.505042000000 4.333673000000 12.000000000000 C 0.502035000000 -0.505164000000 4.334327000000 12.000000000000 C 0.795506000000 -0.798594000000 3.033736000000 12.000000000000 H -1.482720000000 1.487226000000 2.561890000000 1.007825032230 H -0.962573000000 0.968702000000 5.199711000000 1.007825032230 H 1.481931000000 -1.487027000000 2.562163000000 1.007825032230 H 0.962998000000 -0.969065000000 5.200281000000 1.007825032230 O 0.000016000000 0.000042000000 -2.212623000000 15.994914619570 C -0.790193000000 0.790623000000 -3.069416000000 12.000000000000 C -0.499721000000 0.500582000000 -4.382503000000 12.000000000000 C 0.499927000000 -0.500663000000 -4.382725000000 12.000000000000 C 0.790466000000 -0.790306000000 -3.069636000000 12.000000000000 H -1.478766000000 1.480976000000 -2.601858000000 1.007825032230 H -0.964562000000 0.966395000000 -5.245687000000 1.007825032230 H 1.478756000000 -1.480699000000 -2.601951000000 1.007825032230 H 0.964962000000 -0.966587000000 -5.245935000000 1.007825032230 Running in c1 symmetry. Rotational constants: A = 0.01701 B = 0.00796 C = 0.00776 [cm^-1] Rotational constants: A = 509.87709 B = 238.65274 C = 232.56026 [MHz] Nuclear repulsion = 1471.040638696114456 Charge = 3 Multiplicity = 4 Electrons = 139 Nalpha = 71 Nbeta = 68 ==> Algorithm <== SCF Algorithm Type is DF. DIIS enabled. MOM disabled. Fractional occupation disabled. Guess Type is SAD. Energy threshold = 1.00e-05 Density threshold = 1.00e-05 Integral threshold = 0.00e+00 ==> Primary Basis <== Basis Set: LACVPS Blend: 6-31G* + LANL2DZ Number of shells: 132 Number of basis function: 310 Number of Cartesian functions: 310 Spherical Harmonics?: false Max angular momentum: 2 Core potential: LACVPS Number of shells: 3 Number of ECP primitives: 13 Number of ECP core electrons: 10 Max angular momentum: 2 ==> DFT Potential <== => Composite Functional: SCAN <= SCAN Meta-GGA XC Functional J. Sun, A. Ruzsinszky, J. P. Perdew Phys. Rev. Lett. 115, 036402, 2015 Deriv = 1 GGA = TRUE Meta = TRUE Exchange Hybrid = FALSE MP2 Hybrid = FALSE => Exchange Functionals <= 1.0000 XC_MGGA_X_SCAN => Correlation Functionals <= 1.0000 XC_MGGA_C_SCAN => Molecular Quadrature <= Radial Scheme = TREUTLER Pruning Scheme = NONE Nuclear Scheme = TREUTLER BS radius alpha = 1 Pruning alpha = 1 Radial Points = 99 Spherical Points = 590 Total Points = 1448960 Total Blocks = 9836 Max Points = 256 Max Functions = 247 Weights Tolerance = 1.00E-15 => Loading Basis Set <= Name: (LACVPS AUX) Role: JKFIT Keyword: DF_BASIS_SCF atoms 1 entry CR line 1726 file /home/crduan/miniconda/envs/mols_py36/share/psi4/basis/def2-universal-jkfit.gbs atoms 2, 4, 6, 8, 11-14, 20-23 entry C line 121 file /home/crduan/miniconda/envs/mols_py36/share/psi4/basis/cc-pvdz-jkfit.gbs atoms 3, 5, 7, 9-10, 19 entry O line 221 file /home/crduan/miniconda/envs/mols_py36/share/psi4/basis/cc-pvdz-jkfit.gbs atoms 15-18, 24-27 entry H line 51 file /home/crduan/miniconda/envs/mols_py36/share/psi4/basis/cc-pvdz-jkfit.gbs ==> Integral Setup <== DFHelper Memory: AOs need 1.230 GiB; user supplied 1.630 GiB. Using in-core AOs. ==> MemDFJK: Density-Fitted J/K Matrices <== J tasked: Yes K tasked: No wK tasked: No OpenMP threads: 8 Memory [MiB]: 1669 Algorithm: Core Schwarz Cutoff: 1E-12 Mask sparsity (%): 22.2310 Fitting Condition: 1E-10 => Auxiliary Basis Set <= Basis Set: (LACVPS AUX) Blend: CC-PVDZ-JKFIT + DEF2-UNIVERSAL-JKFIT Number of shells: 562 Number of basis function: 2035 Number of Cartesian functions: 2035 Spherical Harmonics?: false Max angular momentum: 6 Cached 100.0% of DFT collocation blocks in 15.134 [GiB]. Minimum eigenvalue in the overlap matrix is 1.1043366790E-03. Reciprocal condition number of the overlap matrix is 1.3788455377E-04. Using symmetric orthogonalization. ==> Pre-Iterations <== SCF Guess: Superposition of Atomic Densities via on-the-fly atomic UHF (no occupation information). ------------------------- Irrep Nso Nmo ------------------------- A 310 310 ------------------------- Total 310 310 ------------------------- ==> Iterations <== Total Energy Delta E RMS |[F,P]| @DF-UKS iter SAD: -997.28010276863643 -9.97280e+02 0.00000e+00 @DF-UKS iter 1: -995.57897634167966 1.70113e+00 6.90756e-03 DIIS @DF-UKS iter 2: -940.11959563737264 5.54594e+01 2.77528e-02 DIIS @DF-UKS iter 3: -983.41804742017121 -4.32985e+01 1.50218e-02 DIIS @DF-UKS iter 4: -997.48633170932908 -1.40683e+01 3.42714e-03 DIIS @DF-UKS iter 5: -988.52274249454558 8.96359e+00 1.27053e-02 DIIS @DF-UKS iter 6: -991.83584339829440 -3.31310e+00 1.11770e-02 DIIS @DF-UKS iter 7: -992.16904820116815 -3.33205e-01 1.07986e-02 DIIS @DF-UKS iter 8: -992.20204773838304 -3.29995e-02 1.07188e-02 DIIS @DF-UKS iter 9: -992.73480193761088 -5.32754e-01 1.04108e-02 DIIS @DF-UKS iter 10: -992.84860540204636 -1.13803e-01 1.03101e-02 DIIS @DF-UKS iter 11: -992.75584234285998 9.27631e-02 1.03825e-02 DIIS @DF-UKS iter 12: -994.06227973329987 -1.30644e+00 9.12730e-03 DIIS @DF-UKS iter 13: -996.42081102238308 -2.35853e+00 5.70182e-03 DIIS @DF-UKS iter 14: -997.95552407054129 -1.53471e+00 1.64692e-03 DIIS @DF-UKS iter 15: -997.51254269411766 4.42981e-01 2.67580e-03 DIIS @DF-UKS iter 16: -998.05823405996853 -5.45691e-01 9.42746e-04 DIIS @DF-UKS iter 17: -998.06906935502184 -1.08353e-02 9.02046e-04 DIIS @DF-UKS iter 18: -998.14098532593198 -7.19160e-02 2.88892e-04 DIIS @DF-UKS iter 19: -998.09825684237239 4.27285e-02 6.10749e-04 DIIS @DF-UKS iter 20: -998.07327053059817 2.49863e-02 7.09506e-04 DIIS @DF-UKS iter 21: -998.10734076088465 -3.40702e-02 5.35768e-04 DIIS @DF-UKS iter 22: -998.10949212859578 -2.15137e-03 5.21082e-04 DIIS @DF-UKS iter 23: -998.10218326195718 7.30887e-03 5.60654e-04 DIIS @DF-UKS iter 24: -998.10384088350520 -1.65762e-03 5.51475e-04 DIIS @DF-UKS iter 25: -998.11095495770132 -7.11407e-03 5.05311e-04 DIIS @DF-UKS iter 26: -998.13952032348789 -2.85654e-02 2.45282e-04 DIIS @DF-UKS iter 27: -998.08682407893411 5.26962e-02 6.54689e-04 DIIS @DF-UKS iter 28: -998.11090105284075 -2.40770e-02 5.01185e-04 DIIS @DF-UKS iter 29: -998.12313924667751 -1.22382e-02 4.24159e-04 DIIS @DF-UKS iter 30: -998.14032487342593 -1.71856e-02 2.35470e-04 DIIS @DF-UKS iter 31: -998.13579521873453 4.52965e-03 2.97910e-04 DIIS @DF-UKS iter 32: -998.12439999505705 1.13952e-02 4.12817e-04 DIIS @DF-UKS iter 33: -998.11705502702262 7.34497e-03 4.65927e-04 DIIS @DF-UKS iter 34: -998.11721509093013 -1.60064e-04 4.64309e-04 DIIS @DF-UKS iter 35: -998.11705403931501 1.61052e-04 4.65504e-04 DIIS @DF-UKS iter 36: -998.11767833868453 -6.24299e-04 4.61487e-04 DIIS @DF-UKS iter 37: -998.12441168391297 -6.73335e-03 4.13545e-04 DIIS @DF-UKS iter 38: -998.11932558229410 5.08610e-03 4.51718e-04 DIIS @DF-UKS iter 39: -998.12576733393189 -6.44175e-03 4.02094e-04 DIIS @DF-UKS iter 40: -998.12567503878881 9.22951e-05 4.01963e-04 DIIS @DF-UKS iter 41: -998.11730874386467 8.36629e-03 4.63942e-04 DIIS @DF-UKS iter 42: -998.11755023334263 -2.41489e-04 4.62624e-04 DIIS @DF-UKS iter 43: -998.12182345583187 -4.27322e-03 4.32942e-04 DIIS @DF-UKS iter 44: -998.11799715428697 3.82630e-03 4.60494e-04 DIIS @DF-UKS iter 45: -998.11566014139862 2.33701e-03 4.74590e-04 DIIS @DF-UKS iter 46: -998.11939926866717 -3.73913e-03 4.50191e-04 DIIS @DF-UKS iter 47: -998.12277918492055 -3.37992e-03 4.25924e-04 DIIS @DF-UKS iter 48: -998.11544712877458 7.33206e-03 4.76440e-04 DIIS @DF-UKS iter 49: -998.11948524223226 -4.03811e-03 4.49650e-04 DIIS @DF-UKS iter 50: -998.12264136679096 -3.15612e-03 4.26988e-04 DIIS @DF-UKS iter 51: -998.11571022527869 6.93114e-03 4.74787e-04 DIIS @DF-UKS iter 52: -998.11973374740910 -4.02352e-03 4.47923e-04 DIIS @DF-UKS iter 53: -998.12255863034761 -2.82488e-03 4.27670e-04 DIIS @DF-UKS iter 54: -998.11646633853752 6.09229e-03 4.69805e-04 DIIS @DF-UKS iter 55: -998.12081104990739 -4.34471e-03 4.40318e-04 DIIS @DF-UKS iter 56: -998.12131690838987 -5.05858e-04 4.37135e-04 DIIS @DF-UKS iter 57: -998.11775605301500 3.56086e-03 4.60773e-04 DIIS @DF-UKS iter 58: -998.11891426299508 -1.15821e-03 4.53501e-04 DIIS @DF-UKS iter 59: -998.12267574099133 -3.76148e-03 4.26647e-04 DIIS @DF-UKS iter 60: -998.11498390880297 7.69183e-03 4.79553e-04 DIIS @DF-UKS iter 61: -998.11782574763174 -2.84184e-03 4.60830e-04 DIIS @DF-UKS iter 62: -998.12200803096403 -4.18228e-03 4.31589e-04 DIIS @DF-UKS iter 63: -998.11711508232065 4.89295e-03 4.66307e-04 DIIS @DF-UKS iter 64: -998.11583800195967 1.27708e-03 4.73523e-04 DIIS @DF-UKS iter 65: -998.11995537334087 -4.11737e-03 4.46332e-04 DIIS @DF-UKS iter 66: -998.12265649060828 -2.70112e-03 4.26950e-04 DIIS @DF-UKS iter 67: -998.11724699693787 5.40949e-03 4.64592e-04 DIIS @DF-UKS iter 68: -998.12158152227494 -4.33453e-03 4.34711e-04 DIIS @DF-UKS iter 69: -998.11904970430260 2.53182e-03 4.53352e-04 DIIS @DF-UKS iter 70: -998.11576998029159 3.27972e-03 4.73842e-04 DIIS @DF-UKS iter 71: -998.11885941087257 -3.08943e-03 4.53882e-04 DIIS @DF-UKS iter 72: -998.12264221243868 -3.78280e-03 4.26901e-04 DIIS @DF-UKS iter 73: -998.11499149767178 7.65071e-03 4.79528e-04 DIIS @DF-UKS iter 74: -998.11770995776624 -2.71846e-03 4.61591e-04 DIIS @DF-UKS iter 75: -998.12192849663916 -4.21854e-03 4.32174e-04 DIIS @DF-UKS iter 76: -998.11747650087091 4.45200e-03 4.63944e-04 DIIS @DF-UKS iter 77: -998.11574727734296 1.72922e-03 4.74074e-04 DIIS @DF-UKS iter 78: -998.11973348583979 -3.98621e-03 4.47879e-04 DIIS @DF-UKS iter 79: -998.12274676783045 -3.01328e-03 4.26223e-04 DIIS @DF-UKS iter 80: -998.11641003438626 6.33673e-03 4.70152e-04 DIIS @DF-UKS iter 81: -998.12078608457523 -4.37605e-03 4.40496e-04 DIIS @DF-UKS iter 82: -998.12141098279517 -6.24898e-04 4.36436e-04 DIIS @DF-UKS iter 83: -998.11795238727836 3.45860e-03 4.59438e-04 DIIS @DF-UKS iter 84: -998.11897188040075 -1.01949e-03 4.53109e-04 DIIS @DF-UKS iter 85: -998.12270673935745 -3.73486e-03 4.26414e-04 DIIS @DF-UKS iter 86: -998.11495985264810 7.74689e-03 4.79683e-04 DIIS @DF-UKS iter 87: -998.11797653647272 -3.01668e-03 4.59836e-04 DIIS @DF-UKS iter 88: -998.12210940503110 -4.13287e-03 4.30843e-04 DIIS @DF-UKS iter 89: -998.11666512682586 5.44428e-03 4.69211e-04 DIIS @DF-UKS iter 90: -998.11599772631234 6.67401e-04 4.72538e-04 DIIS @DF-UKS iter 91: -998.12024590099873 -4.24817e-03 4.44293e-04 DIIS @DF-UKS iter 92: -998.12243235666665 -2.18646e-03 4.28707e-04 DIIS @DF-UKS iter 93: -998.11823272318497 4.19963e-03 4.57875e-04 DIIS @DF-UKS iter 94: -998.12185931495242 -3.62659e-03 4.32624e-04 DIIS @DF-UKS iter 95: -998.11812877065631 3.73054e-03 4.59577e-04 DIIS @DF-UKS iter 96: -998.11607330752395 2.05546e-03 4.72070e-04 DIIS @DF-UKS iter 97: -998.11994098250716 -3.86767e-03 4.46430e-04 DIIS @DF-UKS iter 98: -998.12255580412057 -2.61482e-03 4.27721e-04 DIIS @DF-UKS iter 99: -998.11712461970365 5.43118e-03 4.65413e-04 DIIS @DF-UKS iter 100: -998.12148694325515 -4.36232e-03 4.35408e-04 DIIS PsiException: Could not converge SCF iterations in 100 iterations. Failed to converge.