Priroda 17 (2018.12.20) copyright (c) Dimitri N. Laikov date: Thu Dec 20 23:14:54 2018 parallel on 8 processors node 0: 'laikov02' node 1: 'laikov02' node 2: 'laikov02' node 3: 'laikov02' node 4: 'laikov02' node 5: 'laikov02' node 6: 'laikov02' node 7: 'laikov02' Memory: 128m + 1024m (128m + 1m) molecule input: '' 21 atoms, 1236 electrons symmetry: Oh (48) unique atoms: 4 <$molecule < cartesian < set=L2 < 82 0.00000000 0.00000000 0.00000000 < 82 1.95264742 1.95264742 -1.95264742 < 82 -1.95264742 1.95264742 -1.95264742 < 82 1.95264742 -1.95264742 -1.95264742 < 82 -1.95264742 -1.95264742 -1.95264742 < 82 1.95264742 1.95264742 1.95264742 < 82 -1.95264742 1.95264742 1.95264742 < 82 1.95264742 -1.95264742 1.95264742 < 82 -1.95264742 -1.95264742 1.95264742 < 82 3.54133886 0.00000000 0.00000000 < 82 -3.54133886 0.00000000 0.00000000 < 82 0.00000000 3.54133886 0.00000000 < 82 0.00000000 -3.54133886 0.00000000 < 82 0.00000000 0.00000000 -3.54133886 < 82 0.00000000 0.00000000 3.54133886 < 1 5.39154665 0.00000000 0.00000000 < 1 -5.39154665 0.00000000 0.00000000 < 1 0.00000000 5.39154665 0.00000000 < 1 0.00000000 -5.39154665 0.00000000 < 1 0.00000000 0.00000000 -5.39154665 < 1 0.00000000 0.00000000 5.39154665 <$end Atomic Coordinates: 82 0.00000000 0.00000000 0.00000000 82 1.95264742 1.95264742 -1.95264742 82 -1.95264742 1.95264742 -1.95264742 82 1.95264742 -1.95264742 -1.95264742 82 -1.95264742 -1.95264742 -1.95264742 82 1.95264742 1.95264742 1.95264742 82 -1.95264742 1.95264742 1.95264742 82 1.95264742 -1.95264742 1.95264742 82 -1.95264742 -1.95264742 1.95264742 82 3.54133886 0.00000000 0.00000000 82 -3.54133886 0.00000000 0.00000000 82 0.00000000 3.54133886 0.00000000 82 0.00000000 -3.54133886 0.00000000 82 0.00000000 0.00000000 -3.54133886 82 0.00000000 0.00000000 3.54133886 1 5.39154665 0.00000000 0.00000000 1 -5.39154665 0.00000000 0.00000000 1 0.00000000 5.39154665 0.00000000 1 0.00000000 -5.39154665 0.00000000 1 0.00000000 0.00000000 -5.39154665 1 0.00000000 0.00000000 5.39154665 # formula: H6Pb15 internuclear distances: Pb1 | Pb2 : 3.38208 Pb3 : 3.38208 Pb4 : 3.38208 Pb5 : 3.38208 | Pb6 : 3.38208 Pb7 : 3.38208 Pb8 : 3.38208 Pb9 : 3.38208 | Pb10 : 3.54134 Pb11 : 3.54134 Pb12 : 3.54134 Pb13 : 3.54134 | Pb14 : 3.54134 Pb15 : 3.54134 Pb2 | Pb1 : 3.38208 Pb3 : 3.90529 Pb4 : 3.90529 Pb6 : 3.90529 | Pb10 : 3.18584 Pb12 : 3.18584 Pb14 : 3.18584 Pb3 | Pb1 : 3.38208 Pb2 : 3.90529 Pb5 : 3.90529 Pb7 : 3.90529 | Pb11 : 3.18584 Pb12 : 3.18584 Pb14 : 3.18584 Pb4 | Pb1 : 3.38208 Pb2 : 3.90529 Pb5 : 3.90529 Pb8 : 3.90529 | Pb10 : 3.18584 Pb13 : 3.18584 Pb14 : 3.18584 Pb5 | Pb1 : 3.38208 Pb3 : 3.90529 Pb4 : 3.90529 Pb9 : 3.90529 | Pb11 : 3.18584 Pb13 : 3.18584 Pb14 : 3.18584 Pb6 | Pb1 : 3.38208 Pb2 : 3.90529 Pb7 : 3.90529 Pb8 : 3.90529 | Pb10 : 3.18584 Pb12 : 3.18584 Pb15 : 3.18584 Pb7 | Pb1 : 3.38208 Pb3 : 3.90529 Pb6 : 3.90529 Pb9 : 3.90529 | Pb11 : 3.18584 Pb12 : 3.18584 Pb15 : 3.18584 Pb8 | Pb1 : 3.38208 Pb4 : 3.90529 Pb6 : 3.90529 Pb9 : 3.90529 | Pb10 : 3.18584 Pb13 : 3.18584 Pb15 : 3.18584 Pb9 | Pb1 : 3.38208 Pb5 : 3.90529 Pb7 : 3.90529 Pb8 : 3.90529 | Pb11 : 3.18584 Pb13 : 3.18584 Pb15 : 3.18584 Pb10 | Pb1 : 3.54134 Pb2 : 3.18584 Pb4 : 3.18584 Pb6 : 3.18584 | Pb8 : 3.18584 H1 : 1.85021 Pb11 | Pb1 : 3.54134 Pb3 : 3.18584 Pb5 : 3.18584 Pb7 : 3.18584 | Pb9 : 3.18584 H2 : 1.85021 Pb12 | Pb1 : 3.54134 Pb2 : 3.18584 Pb3 : 3.18584 Pb6 : 3.18584 | Pb7 : 3.18584 H3 : 1.85021 Pb13 | Pb1 : 3.54134 Pb4 : 3.18584 Pb5 : 3.18584 Pb8 : 3.18584 | Pb9 : 3.18584 H4 : 1.85021 Pb14 | Pb1 : 3.54134 Pb2 : 3.18584 Pb3 : 3.18584 Pb4 : 3.18584 | Pb5 : 3.18584 H5 : 1.85021 Pb15 | Pb1 : 3.54134 Pb6 : 3.18584 Pb7 : 3.18584 Pb8 : 3.18584 | Pb9 : 3.18584 H6 : 1.85021 H1 | Pb10 : 1.85021 H2 | Pb11 : 1.85021 H3 | Pb12 : 1.85021 H4 | Pb13 : 1.85021 H5 | Pb14 : 1.85021 H6 | Pb15 : 1.85021 largest = 10.78309 atom 82 core = 5, 4, 3, 1 at.d.=0 Basis set input: '/home/dima/work/program/basis/b4sn.in' 1 82 Pb : 68/287 : {8,7,5,2}/{28,26,18,13} 2 82 Pb : 68/287 : {8,7,5,2}/{28,26,18,13} 3 82 Pb : 68/287 : {8,7,5,2}/{28,26,18,13} 4 82 Pb : 68/287 : {8,7,5,2}/{28,26,18,13} 5 82 Pb : 68/287 : {8,7,5,2}/{28,26,18,13} 6 82 Pb : 68/287 : {8,7,5,2}/{28,26,18,13} 7 82 Pb : 68/287 : {8,7,5,2}/{28,26,18,13} 8 82 Pb : 68/287 : {8,7,5,2}/{28,26,18,13} 9 82 Pb : 68/287 : {8,7,5,2}/{28,26,18,13} 10 82 Pb : 68/287 : {8,7,5,2}/{28,26,18,13} 11 82 Pb : 68/287 : {8,7,5,2}/{28,26,18,13} 12 82 Pb : 68/287 : {8,7,5,2}/{28,26,18,13} 13 82 Pb : 68/287 : {8,7,5,2}/{28,26,18,13} 14 82 Pb : 68/287 : {8,7,5,2}/{28,26,18,13} 15 82 Pb : 68/287 : {8,7,5,2}/{28,26,18,13} 16 1 H : 14/26 : {3,2,1}/{7,3,2} 17 1 H : 14/26 : {3,2,1}/{7,3,2} 18 1 H : 14/26 : {3,2,1}/{7,3,2} 19 1 H : 14/26 : {3,2,1}/{7,3,2} 20 1 H : 14/26 : {3,2,1}/{7,3,2} 21 1 H : 14/26 : {3,2,1}/{7,3,2} Finite nucleus model (2): atomic number 82: a = 1.376884e+08, c = 2.379223e+13 atomic number 1: a = 2.124824e+09, c = 1.758975e+13 Basis set input: '/home/dima/work/program/basis/b4sn.in' 1 82 Pb : 308/511 : {13,12,12,10,8,4,1}/{18,16,15,14,12,9,5} 2 82 Pb : 308/511 : {13,12,12,10,8,4,1}/{18,16,15,14,12,9,5} 3 82 Pb : 308/511 : {13,12,12,10,8,4,1}/{18,16,15,14,12,9,5} 4 82 Pb : 308/511 : {13,12,12,10,8,4,1}/{18,16,15,14,12,9,5} 5 82 Pb : 308/511 : {13,12,12,10,8,4,1}/{18,16,15,14,12,9,5} 6 82 Pb : 308/511 : {13,12,12,10,8,4,1}/{18,16,15,14,12,9,5} 7 82 Pb : 308/511 : {13,12,12,10,8,4,1}/{18,16,15,14,12,9,5} 8 82 Pb : 308/511 : {13,12,12,10,8,4,1}/{18,16,15,14,12,9,5} 9 82 Pb : 308/511 : {13,12,12,10,8,4,1}/{18,16,15,14,12,9,5} 10 82 Pb : 308/511 : {13,12,12,10,8,4,1}/{18,16,15,14,12,9,5} 11 82 Pb : 308/511 : {13,12,12,10,8,4,1}/{18,16,15,14,12,9,5} 12 82 Pb : 308/511 : {13,12,12,10,8,4,1}/{18,16,15,14,12,9,5} 13 82 Pb : 308/511 : {13,12,12,10,8,4,1}/{18,16,15,14,12,9,5} 14 82 Pb : 308/511 : {13,12,12,10,8,4,1}/{18,16,15,14,12,9,5} 15 82 Pb : 308/511 : {13,12,12,10,8,4,1}/{18,16,15,14,12,9,5} 16 1 H : 14/23 : {3,2,1}/{4,3,2} 17 1 H : 14/23 : {3,2,1}/{4,3,2} 18 1 H : 14/23 : {3,2,1}/{4,3,2} 19 1 H : 14/23 : {3,2,1}/{4,3,2} 20 1 H : 14/23 : {3,2,1}/{4,3,2} 21 1 H : 14/23 : {3,2,1}/{4,3,2} +--------------------------------------- | Number of atoms 21 | Charge of molecule 0 | Spin multiplicity 1 | Number of alpha electrons 618 | Number of beta electrons 618 | Number of core electrons 585 | Theoretical Method DFT | Approximation to E(xc) PBE | Dimension of wavefunction basis 1104 | Dimension of auxiliary basis 4704 | Hamiltonian: scalar-relativistic | Speed of Light = 137.0359991730 +--------------------------------------- scf options: conv=1.0e-06, 1.0e-03; iter=32,16 xmax=0.50000 cut-off for S,T,V integrals: 1.0e-10 (1.0e-06) grid: accuracy=1.0e-08,1.0e-05, cut=1.0e-10,1.0e-07, t=0 Geometry optimization options: Coordinates: internal Tolerance on gradient = 0.00001000 Tolerance on displacement = 0.00100000 Trust radius = 0.20000000 (max), 0.01250000 (min) Maximum number of steps = 50 Updated hessian used Geometry Optimization Step 0: 63 cartesian, 4786 internal coordinates 57 independent variables time: Geometry Optimization : 0.3 [ 0.1 0.0 0.0 0.0 0.0 0.0 0.0 0.0 ] 62.8% 0.1 Initial Guess time: atomic calculations : 1.9 [ 1.9 0.0 0.0 0.0 0.0 0.0 0.0 0.0 ] 12.5% 1.9 time: Orthogonalize : 1.6 [ 0.2 0.2 0.2 0.2 0.2 0.2 0.2 0.2 ] 99.5% 0.2 time: Initial Guess : 27.3 [ 3.4 3.4 3.4 3.4 3.4 3.4 3.4 3.4 ] 99.7% 3.4 Scalar Relativistic Density Functional Calculation: time: One-Electron Integrals : 16.0 [ 5.0 1.6 1.6 1.6 1.6 1.5 1.5 1.5 ] 39.7% 5.0 time: Inversion of V-Matrix : 16.7 [ 16.7 0.0 0.0 0.0 0.0 0.0 0.0 0.0 ] 12.5% 16.7 time: Orthogonalize : 1.6 [ 0.2 0.2 0.2 0.2 0.2 0.2 0.2 0.2 ] 99.5% 0.2 it. energy energy change gradient time Grid: 88668 points 0-313452.4148811593 0.0000000000 0.10356425 252.2 1 0.04605087 18.3 2 0.01167433 36.7 3 0.00212313 55.1 1-313453.2261728999 -0.8112917406 0.04612568 389.6 1 0.02040221 37.4 2 0.01199318 55.7 3 0.00782561 74.1 4 0.00220912 92.5 5 0.00075349 129.6 Grid: 342492 points 2-313453.3949749406 -0.1688020407 0.00536462 685.6 1 0.00451079 19.5 2 0.00279183 37.9 3 0.00142975 56.3 4 0.00140153 94.6 5 0.00170584 139.8 6 0.00165957 158.3 7 0.00289404 176.9 8 hmin = -0.001 0.00451776 197.9 9 hmin = -0.008 0.00280792 249.2 10 hmin = -0.010 0.00249478 281.2 3-313453.4044250023 -0.0094500617 0.00255889 1094.1 1 0.00257252 18.4 2 0.00396750 36.8 3 hmin = -0.008 0.00591482 61.9 4 hmin = -0.009 0.00513715 112.8 5 hmin = -0.010 0.00505840 145.0 6 hmin = -0.010 0.00499666 163.5 7 hmin = -0.010 0.00490099 182.1 8 hmin = -0.048 0.00506059 232.5 9 hmin = -0.076 0.00505035 272.0 10 hmin = -0.080 0.00501974 290.7 11 hmin = -0.080 0.00502726 309.4 12 hmin = -0.080 0.00502667 347.0 13 hmin = -0.080 0.00502541 398.5 4-313453.4083578570 -0.0039328547 0.00479554 1611.6 1 0.00505706 37.0 2 0.00993171 55.4 3 hmin = -0.005 0.00597802 73.9 4 hmin = -0.006 0.00621585 112.3 5 hmin = -0.006 0.00639936 163.4 6 hmin = -0.007 0.00639820 190.2 7 hmin = -0.035 0.00617513 208.8 8 hmin = -0.070 0.00637071 229.0 9 hmin = -0.077 0.00637062 280.2 10 hmin = -0.078 0.00636893 323.2 11 hmin = -0.078 0.00637625 341.9 12 hmin = -0.078 0.00637529 360.6 5-313453.4190916638 -0.0107338068 0.00454178 2111.1 1 0.00534073 19.8 2 0.00537135 70.6 3 0.00363077 114.3 4 0.00354720 132.8 5 0.00209749 151.3 6 0.00211789 188.6 7 0.00452269 239.7 8 hmin = -0.020 0.00336531 268.8 9 hmin = -0.063 0.00091994 287.4 6-313453.4257497567 -0.0066580929 0.00285561 2538.1 1 0.00085189 18.4 2 0.00045201 50.7 3 0.00061838 101.5 4 0.00108092 137.5 5 hmin = -0.020 0.00233483 156.1 6 hmin = -0.053 0.00074713 174.6 7-313453.4263083758 -0.0005586191 0.00073562 2854.6 1 0.03063306 24.3 2 hmin = -0.050 0.00184349 75.1 3 hmin = -0.062 0.00158201 121.3 4 hmin = -0.066 0.00149618 139.8 5 hmin = -0.067 0.00146864 158.3 6 hmin = -0.068 0.00146569 195.6 7 hmin = -0.068 0.00146655 246.8 8 hmin = -0.068 0.00147034 278.3 9 hmin = -0.068 0.00147110 296.9 10 hmin = -0.068 0.00147152 317.2 11 hmin = -0.068 0.00147138 368.6 12 hmin = -0.068 0.00147147 417.0 13 hmin = -0.068 0.00147149 435.8 14 hmin = -0.068 0.00147135 454.6 15 hmin = -0.068 0.00147153 492.8 16 hmin = -0.068 0.00147144 544.6 8-313453.4263818873 -0.0000735116 0.00147134 3523.7 1 hmin = -0.067 0.00296286 47.2 2 hmin = -0.068 0.00294679 65.6 3 hmin = -0.068 0.00294504 84.0 4 hmin = -0.068 0.00294345 121.2 9-313453.4265747741 -0.0001928867 0.00294239 3772.9 1 hmin = -0.067 0.00589284 50.7 2 hmin = -0.067 0.00588719 95.8 3 hmin = -0.067 0.00588623 114.2 10-313453.4273471014 -0.0007723273 0.00586918 4030.5 1 hmin = -0.066 0.01174732 18.4 2 hmin = -0.066 0.01174200 38.2 11-313453.4304508102 -0.0031037088 0.01158835 4211.4 1 hmin = -0.063 0.02321516 32.2 2 hmin = -0.063 0.02319814 83.0 12-313453.4430657101 -0.0126148998 0.02188071 4419.4 1 hmin = -0.048 0.04424489 50.7 2 hmin = -0.048 0.04394639 77.1 13-313453.4961927797 -0.0531270697 0.03105585 4639.8 1 0.00678883 18.4 2 0.00053607 36.8 14-313453.5478498350 -0.0516570552 0.01567312 4820.7 1 0.00551023 21.2 2 0.00163095 72.0 3 0.00043856 122.8 4 0.00016674 142.5 15-313453.5561551034 -0.0083052684 0.00115117 5107.7 1 0.00097860 18.4 2 0.00065124 37.3 3 0.00032475 88.2 4 0.00008889 137.8 5 0.00005381 156.4 6 0.00002363 174.9 7 0.00001063 212.7 8 0.00000477 264.0 9 0.00000188 296.3 10 0.00000113 315.0 16-313453.5562790872 -0.0001239838 0.00001432 5570.1 1 0.00000998 18.4 2 0.00000527 55.5 3 0.00000280 106.3 4 0.00000127 138.4 5 0.00000079 156.9 6 0.00000036 177.9 17-313453.5562790721 0.0000000151 0.00000100 5891.8 1 0.00000026 37.0 18-313453.5562790633 0.0000000088 0.00000024 6057.0 converged! time: Coulomb-type Integrals : 4134.1 [ 528.3 523.8 523.9 523.9 523.9 494.0 508.2 508.2 ] 97.9% 528.0 time: Grid Construction : 37.1 [ 4.6 4.6 4.6 4.6 4.6 4.6 4.6 4.6 ] 100.0% 4.6 time: Numerical Integration : 841.5 [ 105.2 105.2 105.2 105.2 105.2 105.2 105.2 105.2 ] 100.0% 105.1 time: Diagonalization : 100.0 [ 19.8 11.5 11.5 11.5 11.5 11.5 11.5 11.5 ] 63.3% 19.8 time: Matrix Multiply : 445.4 [ 55.7 55.7 55.7 55.6 55.7 55.7 55.7 55.7 ] 100.0% 55.6 time: SCF Equations : 6075.6 [ 772.0 757.6 757.7 757.7 757.6 757.7 757.7 757.7 ] 98.4% 771.6 19 F, 110 F1 E = -313453.5562790633 T = 0.00000000 V = 0.00000000 J = 207700.43802141 Ex = -5767.81718930 Ec = -75.81270807 dipole = 0.000046 au ( 0.000116 D) One-Electron Energies (alpha) occupied: 611 -0.193803 612 -0.193802 613 -0.178244 614 -0.178244 615 -0.178243 616 -0.176766 617 -0.176766 618 -0.176766 virtual: 619 -0.115473 620 -0.115473 621 -0.113638 622 -0.113638 623 -0.113637 624 -0.110076 625 -0.110076 626 -0.110076 time: One-Electron Gradient : 109.9 [ 23.7 13.0 13.0 13.0 13.4 13.1 13.4 7.3 ] 57.9% 23.7 time: Coulomb-type Gradient : 283.7 [ 38.5 37.2 37.8 37.8 38.5 37.8 38.4 17.7 ] 92.1% 38.5 time: Ex. - Corr. Gradient : 43.6 [ 5.7 5.7 5.4 5.4 5.4 5.4 5.3 5.3 ] 95.1% 5.7 eng>$Energy eng> E=-3.1345355627906e+05 eng> D= 3.52353967e-05 2.44173638e-05 -1.52768600e-05 eng> G= 1.13613432e-07 -5.32683823e-08 -1.27342194e-07 eng> -3.98122657e-07 -3.77185036e-07 1.05743318e-06 eng> 3.98266347e-07 -6.17870177e-07 1.29331173e-06 eng> -5.82870379e-07 6.06695901e-07 1.10578347e-06 eng> 6.52360511e-07 7.39311844e-07 1.28247783e-06 eng> -4.46308985e-07 -6.14957521e-07 -1.28606226e-06 eng> 4.33661369e-07 -4.04055125e-07 -1.17046281e-06 eng> -4.23261144e-07 6.03598178e-07 -1.34631478e-06 eng> 2.82505113e-07 2.52961458e-07 -1.05169694e-06 eng> -6.45958092e-06 9.79684339e-08 1.25964822e-07 eng> 6.19160200e-06 -9.08497589e-08 2.67995256e-08 eng> 1.30357083e-07 -6.30227214e-06 4.18609742e-10 eng> -9.69787203e-09 6.44419750e-06 -4.40983219e-09 eng> 1.39004174e-07 -4.02551576e-08 1.02681316e-05 eng> -3.88823747e-08 6.97084388e-08 -1.06080419e-05 eng> 5.54140030e-07 -1.01133038e-07 4.69370423e-08 eng> -4.68367913e-07 2.84602033e-08 -1.48915118e-09 eng> -4.15904394e-08 5.22092152e-07 -1.77310036e-08 eng> -3.58302146e-09 -6.94052199e-07 4.72999138e-08 eng> -3.05461152e-08 -2.50371186e-08 -3.29546862e-07 eng> 7.30288378e-09 -4.40566033e-08 6.88538008e-07 eng>$end G(max) = 0.00001061 |G| = 0.00001993 Geometry Optimization Step 1: Energy: -313453.55627906 63 cartesian, 4786 internal coordinates 57 independent variables include g max. gradient = 0.0000035 (internal), 0.0000106 (cartesian) max. displacement = 0.0000684 (internal), 0.0000689 (cartesian) iter 0: rmax = 0.0000683885, xmax = 0.0000689158 iter 1: rmax = 0.0000000251, xmax = 0.0000000029 iter 2: rmax = 0.0000000220, xmax = 0.0000000006 iter 3: rmax = 0.0000000297, xmax = 0.0000000005 iter 4: rmax = 0.0000000385, xmax = 0.0000000005 iter 5: rmax = 0.0000000297, xmax = 0.0000000004 iter 6: rmax = 0.0000000211, xmax = 0.0000000006 iter 7: rmax = 0.0000000251, xmax = 0.0000000004 iter 8: rmax = 0.0000000297, xmax = 0.0000000004 iter 9: rmax = 0.0000000238, xmax = 0.0000000005 iter 10: rmax = 0.0000000358, xmax = 0.0000000005 iter 11: rmax = 0.0000000211, xmax = 0.0000000002 iter 12: rmax = 0.0000000236, xmax = 0.0000000003 iter 13: rmax = 0.0000000297, xmax = 0.0000000005 iter 14: rmax = 0.0000000236, xmax = 0.0000000003 iter 15: rmax = 0.0000000236, xmax = 0.0000000003 iter 16: rmax = 0.0000000215, xmax = 0.0000000005 iter 17: rmax = 0.0000000251, xmax = 0.0000000003 iter 18: rmax = 0.0000000236, xmax = 0.0000000004 iter 19: rmax = 0.0000000238, xmax = 0.0000000003 iter 20: rmax = 0.0000000238, xmax = 0.0000000005 iter 21: rmax = 0.0000000297, xmax = 0.0000000006 iter 22: rmax = 0.0000000238, xmax = 0.0000000006 iter 23: rmax = 0.0000000297, xmax = 0.0000000007 iter 24: rmax = 0.0000000385, xmax = 0.0000000006 iter 25: rmax = 0.0000000236, xmax = 0.0000000005 iter 26: rmax = 0.0000000251, xmax = 0.0000000003 iter 27: rmax = 0.0000000385, xmax = 0.0000000005 iter 28: rmax = 0.0000000273, xmax = 0.0000000003 iter 29: rmax = 0.0000000220, xmax = 0.0000000005 iter 30: rmax = 0.0000000236, xmax = 0.0000000007 iter 31: rmax = 0.0000000297, xmax = 0.0000000004 iter 32: rmax = 0.0000000211, xmax = 0.0000000005 iter 33: rmax = 0.0000000236, xmax = 0.0000000003 iter 34: rmax = 0.0000000213, xmax = 0.0000000004 iter 35: rmax = 0.0000000297, xmax = 0.0000000003 iter 36: rmax = 0.0000000297, xmax = 0.0000000005 iter 37: rmax = 0.0000000220, xmax = 0.0000000008 iter 38: rmax = 0.0000000236, xmax = 0.0000000006 iter 39: rmax = 0.0000000297, xmax = 0.0000000004 iter 40: rmax = 0.0000000358, xmax = 0.0000000004 iter 41: rmax = 0.0000000358, xmax = 0.0000000004 iter 42: rmax = 0.0000000297, xmax = 0.0000000004 iter 43: rmax = 0.0000000297, xmax = 0.0000000006 iter 44: rmax = 0.0000000213, xmax = 0.0000000007 iter 45: rmax = 0.0000000238, xmax = 0.0000000006 iter 46: rmax = 0.0000000220, xmax = 0.0000000005 iter 47: rmax = 0.0000000322, xmax = 0.0000000005 iter 48: rmax = 0.0000000236, xmax = 0.0000000005 iter 49: rmax = 0.0000000297, xmax = 0.0000000005 iter 50: rmax = 0.0000000297, xmax = 0.0000000002 iter 51: rmax = 0.0000000385, xmax = 0.0000000006 iter 52: rmax = 0.0000000220, xmax = 0.0000000003 iter 53: rmax = 0.0000000220, xmax = 0.0000000005 iter 54: rmax = 0.0000000251, xmax = 0.0000000004 iter 55: rmax = 0.0000000358, xmax = 0.0000000003 iter 56: rmax = 0.0000000236, xmax = 0.0000000004 iter 57: rmax = 0.0000000297, xmax = 0.0000000007 iter 58: rmax = 0.0000000251, xmax = 0.0000000009 iter 59: rmax = 0.0000000297, xmax = 0.0000000006 iter 60: rmax = 0.0000000236, xmax = 0.0000000005 iter 61: rmax = 0.0000000236, xmax = 0.0000000008 iter 62: rmax = 0.0000000273, xmax = 0.0000000005 iter 63: rmax = 0.0000000385, xmax = 0.0000000004 max. displacement = 0.0000684 (internal), 0.0000689 (cartesian) OPTIMIZATION CONVERGED in 0 steps! MOL>$molecule MOL> cartesian MOL> set=L2 MOL> 82 0.00000000 0.00000000 0.00000000 MOL> 82 1.95264742 1.95264742 -1.95264742 MOL> 82 -1.95264742 1.95264742 -1.95264742 MOL> 82 1.95264742 -1.95264742 -1.95264742 MOL> 82 -1.95264742 -1.95264742 -1.95264742 MOL> 82 1.95264742 1.95264742 1.95264742 MOL> 82 -1.95264742 1.95264742 1.95264742 MOL> 82 1.95264742 -1.95264742 1.95264742 MOL> 82 -1.95264742 -1.95264742 1.95264742 MOL> 82 3.54133886 0.00000000 0.00000000 MOL> 82 -3.54133886 0.00000000 0.00000000 MOL> 82 0.00000000 3.54133886 0.00000000 MOL> 82 0.00000000 -3.54133886 0.00000000 MOL> 82 0.00000000 0.00000000 -3.54133886 MOL> 82 0.00000000 0.00000000 3.54133886 MOL> 1 5.39154665 0.00000000 0.00000000 MOL> 1 -5.39154665 0.00000000 0.00000000 MOL> 1 0.00000000 5.39154665 0.00000000 MOL> 1 0.00000000 -5.39154665 0.00000000 MOL> 1 0.00000000 0.00000000 -5.39154665 MOL> 1 0.00000000 0.00000000 5.39154665 MOL>$end MOL> Energy = -313453.5562790633 Atomic Coordinates: 82 0.00000000 0.00000000 0.00000000 82 1.95264742 1.95264742 -1.95264742 82 -1.95264742 1.95264742 -1.95264742 82 1.95264742 -1.95264742 -1.95264742 82 -1.95264742 -1.95264742 -1.95264742 82 1.95264742 1.95264742 1.95264742 82 -1.95264742 1.95264742 1.95264742 82 1.95264742 -1.95264742 1.95264742 82 -1.95264742 -1.95264742 1.95264742 82 3.54133886 0.00000000 0.00000000 82 -3.54133886 0.00000000 0.00000000 82 0.00000000 3.54133886 0.00000000 82 0.00000000 -3.54133886 0.00000000 82 0.00000000 0.00000000 -3.54133886 82 0.00000000 0.00000000 3.54133886 1 5.39154665 0.00000000 0.00000000 1 -5.39154665 0.00000000 0.00000000 1 0.00000000 5.39154665 0.00000000 1 0.00000000 -5.39154665 0.00000000 1 0.00000000 0.00000000 -5.39154665 1 0.00000000 0.00000000 5.39154665 # time: Geometry Optimization : 7.8 [ 4.5 0.5 0.5 0.5 0.5 0.5 0.5 0.5 ] 21.8% 4.5 ============================================================ Memory used = 100823 KB Memory used = 28337 KB Memory used = 28337 KB Memory used = 28337 KB Memory used = 28337 KB Memory used = 28337 KB Memory used = 28337 KB Memory used = 28337 KB Disk used = 484081 KB, 2863920 KB written, 35087157 KB read Disk used = 0 KB, 0 KB written, 35087157 KB read Disk used = 0 KB, 0 KB written, 35087157 KB read Disk used = 0 KB, 0 KB written, 35087157 KB read Disk used = 0 KB, 0 KB written, 35087157 KB read Disk used = 0 KB, 0 KB written, 35087157 KB read Disk used = 0 KB, 0 KB written, 35087157 KB read Disk used = 0 KB, 0 KB written, 35087157 KB read Message passing statistics: node sent KB # msg time received time 0 9431246 80163 117.6 4219973 175878 111.4 1 3463516 145659 86.5 3053695 59957 113.7 2 3472856 145602 84.0 3063268 59938 97.7 3 3482452 145599 64.6 3072918 59937 76.5 4 3492067 145599 50.8 3082583 59937 62.6 5 3485787 145469 28.3 3076230 59806 60.5 6 3495203 145469 25.2 3085695 59806 51.1 7 3444182 145469 303.6 3034257 59806 47.5 CPU time = 848.43 sec = 14.14 min = 0.24 hr = 100.05% CPU time = 848.42 sec = 14.14 min = 0.24 hr = 100.05% CPU time = 848.42 sec = 14.14 min = 0.24 hr = 100.05% CPU time = 848.37 sec = 14.14 min = 0.24 hr = 100.05% CPU time = 848.42 sec = 14.14 min = 0.24 hr = 100.05% CPU time = 848.43 sec = 14.14 min = 0.24 hr = 100.05% CPU time = 848.42 sec = 14.14 min = 0.24 hr = 100.05% CPU time = 848.37 sec = 14.14 min = 0.24 hr = 100.05% REAL time = 847.97 sec = 14.13 min = 0.24 hr ratio = 800.41% date: Thu Dec 20 23:29:02 2018 time: Geometry Optimization : 7.8 [ 4.5 0.5 0.5 0.5 0.5 0.5 0.5 0.5 ] 21.8% 4.5 time: Initial Guess : 27.3 [ 3.4 3.4 3.4 3.4 3.4 3.4 3.4 3.4 ] 99.7% 3.4 time: atomic calculations : 1.9 [ 1.9 0.0 0.0 0.0 0.0 0.0 0.0 0.0 ] 12.5% 1.9 time: One-Electron Integrals : 31.0 [ 20.0 1.6 1.6 1.6 1.6 1.5 1.5 1.5 ] 19.3% 20.0 time: Diagonalize : 102.2 [ 20.2 11.7 11.7 11.7 11.7 11.7 11.7 11.7 ] 63.3% 20.2 time: Matrix Multiply : 446.7 [ 55.8 55.8 55.8 55.8 55.8 55.8 55.8 55.9 ] 100.0% 55.8 time: Orthogonalize : 3.5 [ 0.5 0.4 0.4 0.4 0.4 0.4 0.4 0.4 ] 99.5% 0.4 time: SCF Equations : 6075.6 [ 772.0 757.6 757.7 757.7 757.6 757.7 757.7 757.7 ] 98.4% 771.6 time: Inversion of V-Matrix : 16.7 [ 16.7 0.0 0.0 0.0 0.0 0.0 0.0 0.0 ] 12.5% 16.7 time: Coulomb-type Integrals : 4134.1 [ 528.3 523.8 523.9 523.9 523.9 494.0 508.2 508.2 ] 97.9% 528.0 time: Grid Construction : 37.1 [ 4.6 4.6 4.6 4.6 4.6 4.6 4.6 4.6 ] 100.0% 4.6 time: Numerical Integration : 841.5 [ 105.2 105.2 105.2 105.2 105.2 105.2 105.2 105.2 ] 100.0% 105.1 time: Diagonalization : 100.0 [ 19.8 11.5 11.5 11.5 11.5 11.5 11.5 11.5 ] 63.3% 19.8 time: Plane Rotations : 0.0 [ 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 ] 0.0% 0.0 time: Lagrangian : 0.0 [ 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 ] 0.0% 0.0 time: scf equations : 3375.4 [ 421.9 421.9 421.9 421.9 421.9 421.9 421.9 421.9 ] 100.0% 421.7 time: Ex. - Corr. Response : 518.6 [ 64.8 64.8 64.8 64.8 64.8 64.8 64.8 64.9 ] 100.0% 64.8 time: rotate : 22.0 [ 2.8 2.7 2.7 2.7 2.7 2.8 2.8 2.8 ] 99.2% 2.8 time: One-Electron Gradient : 109.9 [ 23.7 13.0 13.0 13.0 13.4 13.1 13.4 7.3 ] 57.9% 23.7 time: Coulomb-type Gradient : 283.7 [ 38.5 37.2 37.8 37.8 38.5 37.8 38.4 17.7 ] 92.1% 38.5 time: Ex. - Corr. Gradient : 43.6 [ 5.7 5.7 5.4 5.4 5.4 5.4 5.3 5.3 ] 95.1% 5.7