Priroda 17 (2018.12.20) copyright (c) Dimitri N. Laikov date: Wed Jan 2 16:27:18 2019 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, 756 electrons symmetry: Oh (48) unique atoms: 4 <$molecule < cartesian < set=L2m < 50 0.00000000 0.00000000 0.00000000 < 50 1.88954205 1.88954205 -1.88954205 < 50 -1.88954205 1.88954205 -1.88954205 < 50 1.88954205 -1.88954205 -1.88954205 < 50 -1.88954205 -1.88954205 -1.88954205 < 50 1.88954205 1.88954205 1.88954205 < 50 -1.88954205 1.88954205 1.88954205 < 50 1.88954205 -1.88954205 1.88954205 < 50 -1.88954205 -1.88954205 1.88954205 < 50 3.37442298 0.00000000 0.00000000 < 50 -3.37442298 0.00000000 0.00000000 < 50 0.00000000 3.37442298 0.00000000 < 50 0.00000000 -3.37442298 0.00000000 < 50 0.00000000 0.00000000 -3.37442298 < 50 0.00000000 0.00000000 3.37442298 < 1 5.14425859 0.00000000 0.00000000 < 1 -5.14425859 0.00000000 0.00000000 < 1 0.00000000 5.14425859 0.00000000 < 1 0.00000000 -5.14425859 0.00000000 < 1 0.00000000 0.00000000 -5.14425859 < 1 0.00000000 0.00000000 5.14425859 <$end Atomic Coordinates: 50 0.00000000 0.00000000 0.00000000 50 1.88954205 1.88954205 -1.88954205 50 -1.88954205 1.88954205 -1.88954205 50 1.88954205 -1.88954205 -1.88954205 50 -1.88954205 -1.88954205 -1.88954205 50 1.88954205 1.88954205 1.88954205 50 -1.88954205 1.88954205 1.88954205 50 1.88954205 -1.88954205 1.88954205 50 -1.88954205 -1.88954205 1.88954205 50 3.37442298 0.00000000 0.00000000 50 -3.37442298 0.00000000 0.00000000 50 0.00000000 3.37442298 0.00000000 50 0.00000000 -3.37442298 0.00000000 50 0.00000000 0.00000000 -3.37442298 50 0.00000000 0.00000000 3.37442298 1 5.14425859 0.00000000 0.00000000 1 -5.14425859 0.00000000 0.00000000 1 0.00000000 5.14425859 0.00000000 1 0.00000000 -5.14425859 0.00000000 1 0.00000000 0.00000000 -5.14425859 1 0.00000000 0.00000000 5.14425859 # formula: H6Sn15 internuclear distances: Sn1 | Sn2 : 3.27278 Sn3 : 3.27278 Sn4 : 3.27278 Sn5 : 3.27278 | Sn6 : 3.27278 Sn7 : 3.27278 Sn8 : 3.27278 Sn9 : 3.27278 | Sn10 : 3.37442 Sn11 : 3.37442 Sn12 : 3.37442 Sn13 : 3.37442 | Sn14 : 3.37442 Sn15 : 3.37442 Sn2 | Sn1 : 3.27278 Sn3 : 3.77908 Sn4 : 3.77908 Sn6 : 3.77908 | Sn10 : 3.05706 Sn12 : 3.05706 Sn14 : 3.05706 Sn3 | Sn1 : 3.27278 Sn2 : 3.77908 Sn5 : 3.77908 Sn7 : 3.77908 | Sn11 : 3.05706 Sn12 : 3.05706 Sn14 : 3.05706 Sn4 | Sn1 : 3.27278 Sn2 : 3.77908 Sn5 : 3.77908 Sn8 : 3.77908 | Sn10 : 3.05706 Sn13 : 3.05706 Sn14 : 3.05706 Sn5 | Sn1 : 3.27278 Sn3 : 3.77908 Sn4 : 3.77908 Sn9 : 3.77908 | Sn11 : 3.05706 Sn13 : 3.05706 Sn14 : 3.05706 Sn6 | Sn1 : 3.27278 Sn2 : 3.77908 Sn7 : 3.77908 Sn8 : 3.77908 | Sn10 : 3.05706 Sn12 : 3.05706 Sn15 : 3.05706 Sn7 | Sn1 : 3.27278 Sn3 : 3.77908 Sn6 : 3.77908 Sn9 : 3.77908 | Sn11 : 3.05706 Sn12 : 3.05706 Sn15 : 3.05706 Sn8 | Sn1 : 3.27278 Sn4 : 3.77908 Sn6 : 3.77908 Sn9 : 3.77908 | Sn10 : 3.05706 Sn13 : 3.05706 Sn15 : 3.05706 Sn9 | Sn1 : 3.27278 Sn5 : 3.77908 Sn7 : 3.77908 Sn8 : 3.77908 | Sn11 : 3.05706 Sn13 : 3.05706 Sn15 : 3.05706 Sn10 | Sn1 : 3.37442 Sn2 : 3.05706 Sn4 : 3.05706 Sn6 : 3.05706 | Sn8 : 3.05706 H1 : 1.76984 Sn11 | Sn1 : 3.37442 Sn3 : 3.05706 Sn5 : 3.05706 Sn7 : 3.05706 | Sn9 : 3.05706 H2 : 1.76984 Sn12 | Sn1 : 3.37442 Sn2 : 3.05706 Sn3 : 3.05706 Sn6 : 3.05706 | Sn7 : 3.05706 H3 : 1.76984 Sn13 | Sn1 : 3.37442 Sn4 : 3.05706 Sn5 : 3.05706 Sn8 : 3.05706 | Sn9 : 3.05706 H4 : 1.76984 Sn14 | Sn1 : 3.37442 Sn2 : 3.05706 Sn3 : 3.05706 Sn4 : 3.05706 | Sn5 : 3.05706 H5 : 1.76984 Sn15 | Sn1 : 3.37442 Sn6 : 3.05706 Sn7 : 3.05706 Sn8 : 3.05706 | Sn9 : 3.05706 H6 : 1.76984 H1 | Sn10 : 1.76984 H2 | Sn11 : 1.76984 H3 | Sn12 : 1.76984 H4 | Sn13 : 1.76984 H5 | Sn14 : 1.76984 H6 | Sn15 : 1.76984 largest = 10.28852 atom 50 core = 4, 3, 2 at.d.=0 Basis set input: '/home/dima/work/program/basis/b4sn.in' 1 50 Sn : 45/157 : {7,6,4}/{24,21,14} 2 50 Sn : 45/157 : {7,6,4}/{24,21,14} 3 50 Sn : 45/157 : {7,6,4}/{24,21,14} 4 50 Sn : 45/157 : {7,6,4}/{24,21,14} 5 50 Sn : 45/157 : {7,6,4}/{24,21,14} 6 50 Sn : 45/157 : {7,6,4}/{24,21,14} 7 50 Sn : 45/157 : {7,6,4}/{24,21,14} 8 50 Sn : 45/157 : {7,6,4}/{24,21,14} 9 50 Sn : 45/157 : {7,6,4}/{24,21,14} 10 50 Sn : 45/157 : {7,6,4}/{24,21,14} 11 50 Sn : 45/157 : {7,6,4}/{24,21,14} 12 50 Sn : 45/157 : {7,6,4}/{24,21,14} 13 50 Sn : 45/157 : {7,6,4}/{24,21,14} 14 50 Sn : 45/157 : {7,6,4}/{24,21,14} 15 50 Sn : 45/157 : {7,6,4}/{24,21,14} 16 1 H : 9/16 : {3,2}/{7,3} 17 1 H : 9/16 : {3,2}/{7,3} 18 1 H : 9/16 : {3,2}/{7,3} 19 1 H : 9/16 : {3,2}/{7,3} 20 1 H : 9/16 : {3,2}/{7,3} 21 1 H : 9/16 : {3,2}/{7,3} Finite nucleus model (2): atomic number 50: a = 1.906772e+08, c = 2.364249e+13 atomic number 1: a = 2.124824e+09, c = 1.758975e+13 Basis set input: '/home/dima/work/program/basis/b4sn.in' 1 50 Sn : 167/253 : {11,10,10,7,3}/{14,13,12,11,7} 2 50 Sn : 167/253 : {11,10,10,7,3}/{14,13,12,11,7} 3 50 Sn : 167/253 : {11,10,10,7,3}/{14,13,12,11,7} 4 50 Sn : 167/253 : {11,10,10,7,3}/{14,13,12,11,7} 5 50 Sn : 167/253 : {11,10,10,7,3}/{14,13,12,11,7} 6 50 Sn : 167/253 : {11,10,10,7,3}/{14,13,12,11,7} 7 50 Sn : 167/253 : {11,10,10,7,3}/{14,13,12,11,7} 8 50 Sn : 167/253 : {11,10,10,7,3}/{14,13,12,11,7} 9 50 Sn : 167/253 : {11,10,10,7,3}/{14,13,12,11,7} 10 50 Sn : 167/253 : {11,10,10,7,3}/{14,13,12,11,7} 11 50 Sn : 167/253 : {11,10,10,7,3}/{14,13,12,11,7} 12 50 Sn : 167/253 : {11,10,10,7,3}/{14,13,12,11,7} 13 50 Sn : 167/253 : {11,10,10,7,3}/{14,13,12,11,7} 14 50 Sn : 167/253 : {11,10,10,7,3}/{14,13,12,11,7} 15 50 Sn : 167/253 : {11,10,10,7,3}/{14,13,12,11,7} 16 1 H : 9/13 : {3,2}/{4,3} 17 1 H : 9/13 : {3,2}/{4,3} 18 1 H : 9/13 : {3,2}/{4,3} 19 1 H : 9/13 : {3,2}/{4,3} 20 1 H : 9/13 : {3,2}/{4,3} 21 1 H : 9/13 : {3,2}/{4,3} +--------------------------------------- | Number of atoms 21 | Charge of molecule 0 | Spin multiplicity 1 | Number of alpha electrons 378 | Number of beta electrons 378 | Number of core electrons 345 | Theoretical Method DFT | Approximation to E(xc) PBE | Dimension of wavefunction basis 729 | Dimension of auxiliary basis 2559 | Hamiltonian: scalar-relativistic | Speed of Light = 137.0359991730 +--------------------------------------- scf options: conv=1.0e-06, 1.0e-03; iter=16,16 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, 3014 internal coordinates 57 independent variables time: Geometry Optimization : 0.2 [ 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 ] 64.4% 0.0 Initial Guess time: atomic calculations : 0.6 [ 0.6 0.0 0.0 0.0 0.0 0.0 0.0 0.0 ] 12.5% 0.6 time: Orthogonalize : 0.4 [ 0.1 0.1 0.1 0.0 0.1 0.1 0.1 0.1 ] 99.1% 0.1 time: Initial Guess : 9.9 [ 1.2 1.2 1.2 1.2 1.2 1.2 1.2 1.2 ] 99.6% 1.2 Scalar Relativistic Density Functional Calculation: time: One-Electron Integrals : 4.2 [ 2.0 0.3 0.3 0.3 0.4 0.4 0.4 0.2 ] 27.0% 2.0 time: Inversion of V-Matrix : 2.6 [ 2.6 0.0 0.0 0.0 0.0 0.0 0.0 0.0 ] 12.5% 2.6 time: Orthogonalize : 0.4 [ 0.0 0.0 0.0 0.0 0.1 0.0 0.0 0.1 ] 98.0% 0.1 it. energy energy change gradient time Grid: 69420 points 0 -92672.6587048708 0.0000000000 0.13815585 61.4 1 0.04124480 5.6 2 0.01110762 11.2 1 -92673.6508837223 -0.9921788516 0.04949736 112.5 1 0.03075951 15.5 2 0.00728542 31.0 3 0.00493120 46.5 4 0.00308966 55.0 5 0.00078080 60.6 Grid: 316764 points 2 -92673.8607482442 -0.2098645219 0.00365361 219.3 1 0.00279959 15.5 2 0.00081283 31.1 3 0.00051092 46.7 4 0.00019750 62.3 5 0.00010152 77.9 6 0.00004371 90.3 7 0.00002513 96.0 8 0.00000728 101.7 3 -92673.8636618792 -0.0029136350 0.00012807 345.5 1 0.00003738 5.6 2 0.00001680 11.2 3 0.00001083 23.2 4 0.00000297 38.8 5 0.00000177 54.4 6 0.00000091 70.1 7 0.00000051 85.7 8 0.00000026 101.4 4 -92673.8636629434 -0.0000010642 0.00000071 474.1 converged! time: Coulomb-type Integrals : 229.0 [ 31.8 28.6 28.7 28.9 29.9 29.4 29.9 22.0 ] 90.2% 31.7 time: Grid Construction : 25.5 [ 3.2 3.2 3.2 3.2 3.2 3.2 3.2 3.2 ] 100.0% 3.2 time: Numerical Integration : 96.2 [ 12.0 12.0 12.0 12.0 12.0 12.0 12.0 12.0 ] 100.0% 12.0 time: Diagonalization : 10.1 [ 2.0 1.2 1.1 1.2 1.2 1.1 1.2 1.1 ] 62.4% 2.0 time: Matrix Multiply : 36.0 [ 4.5 4.5 4.5 4.5 4.5 4.5 4.5 4.5 ] 100.0% 4.5 time: SCF Equations : 477.5 [ 62.3 59.3 59.3 59.3 59.3 59.3 59.3 59.3 ] 95.9% 62.3 5 F, 23 F1 E = -92673.8636629434 T = 0.00000000 V = 0.00000000 J = 70896.94803177 Ex = -2440.51999119 Ec = -40.51091964 dipole = 0.000012 au ( 0.000031 D) One-Electron Energies (alpha) occupied: 371 -0.200151 372 -0.200151 373 -0.190891 374 -0.190890 375 -0.190890 376 -0.188598 377 -0.188598 378 -0.188598 virtual: 379 -0.122128 380 -0.122128 381 -0.122128 382 -0.108834 383 -0.108834 384 -0.102305 385 -0.102305 386 -0.102305 time: One-Electron Gradient : 42.3 [ 11.9 4.4 4.8 4.8 5.0 4.9 4.4 2.2 ] 44.6% 11.9 time: Coulomb-type Gradient : 36.9 [ 5.1 4.5 4.9 4.9 5.1 4.9 4.8 2.6 ] 90.1% 5.1 time: Ex. - Corr. Gradient : 13.8 [ 1.8 1.8 1.7 1.7 1.7 1.7 1.7 1.7 ] 97.1% 1.8 eng>$Energy eng> E=-9.2673863662943e+04 eng> D= 2.69714407e-06 1.16672448e-05 -2.34513925e-06 eng> G= 1.13866977e-07 4.65116588e-09 -1.07540845e-08 eng> -3.24760863e-07 -3.14944034e-07 5.14872548e-06 eng> 3.03157287e-07 -3.13958968e-07 5.11505597e-06 eng> -3.11351857e-07 3.29219602e-07 5.11011741e-06 eng> 2.94843865e-07 3.31258882e-07 5.09924211e-06 eng> -3.21106679e-07 -3.09871205e-07 -5.13443219e-06 eng> 3.04465706e-07 -3.27558718e-07 -5.13298253e-06 eng> -3.12030359e-07 3.21927546e-07 -5.12626417e-06 eng> 2.84208918e-07 3.38574736e-07 -5.08981258e-06 eng> -3.28231202e-06 1.71791430e-08 -3.01699709e-09 eng> 3.27943604e-06 -1.88936487e-09 8.06594146e-09 eng> -6.80907756e-10 -3.31179259e-06 -9.72213108e-09 eng> -6.89087344e-09 3.23148198e-06 9.72450316e-09 eng> -1.07297154e-08 1.42236027e-08 9.75632541e-07 eng> -1.36547758e-09 1.81550897e-09 -9.70188651e-07 eng> -8.85098824e-07 -1.25278995e-08 4.33768590e-09 eng> 9.00403113e-07 -1.83635553e-09 6.88499922e-10 eng> -1.57953636e-08 -8.88926777e-07 7.81175823e-09 eng> -1.09082405e-08 9.02012244e-07 2.67999308e-09 eng> 1.86577693e-10 -7.67906845e-09 1.00396652e-06 eng> 2.46342123e-09 -1.35837699e-09 -1.00887380e-06 eng>$end G(max) = 0.00000517 |G| = 0.00001617 Geometry Optimization Step 1: Energy: -92673.86366294 63 cartesian, 3014 internal coordinates 57 independent variables include g max. gradient = 0.0000022 (internal), 0.0000051 (cartesian) max. displacement = 0.0000647 (internal), 0.0000745 (cartesian) iter 0: rmax = 0.0000646640, xmax = 0.0000744870 iter 1: rmax = 0.0000000243, xmax = 0.0000000020 iter 2: rmax = 0.0000000218, xmax = 0.0000000008 iter 3: rmax = 0.0000000211, xmax = 0.0000000009 iter 4: rmax = 0.0000000211, xmax = 0.0000000008 iter 5: rmax = 0.0000000211, xmax = 0.0000000015 iter 6: rmax = 0.0000000243, xmax = 0.0000000011 iter 7: rmax = 0.0000000218, xmax = 0.0000000009 iter 8: rmax = 0.0000000212, xmax = 0.0000000012 iter 9: rmax = 0.0000000218, xmax = 0.0000000012 iter 10: rmax = 0.0000000243, xmax = 0.0000000012 iter 11: rmax = 0.0000000228, xmax = 0.0000000014 iter 12: rmax = 0.0000000211, xmax = 0.0000000012 iter 13: rmax = 0.0000000243, xmax = 0.0000000008 iter 14: rmax = 0.0000000228, xmax = 0.0000000024 iter 15: rmax = 0.0000000243, xmax = 0.0000000019 iter 16: rmax = 0.0000000218, xmax = 0.0000000008 iter 17: rmax = 0.0000000218, xmax = 0.0000000010 iter 18: rmax = 0.0000000218, xmax = 0.0000000004 iter 19: rmax = 0.0000000218, xmax = 0.0000000013 iter 20: rmax = 0.0000000218, xmax = 0.0000000010 iter 21: rmax = 0.0000000218, xmax = 0.0000000005 iter 22: rmax = 0.0000000228, xmax = 0.0000000013 iter 23: rmax = 0.0000000211, xmax = 0.0000000010 iter 24: rmax = 0.0000000243, xmax = 0.0000000002 iter 25: rmax = 0.0000000218, xmax = 0.0000000006 iter 26: rmax = 0.0000000228, xmax = 0.0000000010 iter 27: rmax = 0.0000000211, xmax = 0.0000000004 iter 28: rmax = 0.0000000228, xmax = 0.0000000007 iter 29: rmax = 0.0000000253, xmax = 0.0000000007 iter 30: rmax = 0.0000000210, xmax = 0.0000000004 iter 31: rmax = 0.0000000228, xmax = 0.0000000004 iter 32: rmax = 0.0000000218, xmax = 0.0000000016 iter 33: rmax = 0.0000000210, xmax = 0.0000000019 iter 34: rmax = 0.0000000227, xmax = 0.0000000017 iter 35: rmax = 0.0000000218, xmax = 0.0000000017 iter 36: rmax = 0.0000000243, xmax = 0.0000000014 iter 37: rmax = 0.0000000210, xmax = 0.0000000016 iter 38: rmax = 0.0000000228, xmax = 0.0000000005 iter 39: rmax = 0.0000000211, xmax = 0.0000000010 iter 40: rmax = 0.0000000228, xmax = 0.0000000011 iter 41: rmax = 0.0000000228, xmax = 0.0000000009 iter 42: rmax = 0.0000000234, xmax = 0.0000000013 iter 43: rmax = 0.0000000228, xmax = 0.0000000015 iter 44: rmax = 0.0000000218, xmax = 0.0000000006 iter 45: rmax = 0.0000000218, xmax = 0.0000000009 iter 46: rmax = 0.0000000218, xmax = 0.0000000007 iter 47: rmax = 0.0000000228, xmax = 0.0000000009 iter 48: rmax = 0.0000000228, xmax = 0.0000000007 iter 49: rmax = 0.0000000211, xmax = 0.0000000006 iter 50: rmax = 0.0000000228, xmax = 0.0000000017 iter 51: rmax = 0.0000000218, xmax = 0.0000000008 iter 52: rmax = 0.0000000243, xmax = 0.0000000021 iter 53: rmax = 0.0000000228, xmax = 0.0000000030 iter 54: rmax = 0.0000000243, xmax = 0.0000000018 iter 55: rmax = 0.0000000242, xmax = 0.0000000016 iter 56: rmax = 0.0000000209, xmax = 0.0000000009 iter 57: rmax = 0.0000000228, xmax = 0.0000000008 iter 58: rmax = 0.0000000218, xmax = 0.0000000005 iter 59: rmax = 0.0000000211, xmax = 0.0000000021 iter 60: rmax = 0.0000000212, xmax = 0.0000000019 iter 61: rmax = 0.0000000210, xmax = 0.0000000009 iter 62: rmax = 0.0000000218, xmax = 0.0000000016 iter 63: rmax = 0.0000000228, xmax = 0.0000000008 max. displacement = 0.0000647 (internal), 0.0000745 (cartesian) OPTIMIZATION CONVERGED in 0 steps! MOL>$molecule MOL> cartesian MOL> set=L2m MOL> 50 0.00000000 0.00000000 0.00000000 MOL> 50 1.88954205 1.88954205 -1.88954205 MOL> 50 -1.88954205 1.88954205 -1.88954205 MOL> 50 1.88954205 -1.88954205 -1.88954205 MOL> 50 -1.88954205 -1.88954205 -1.88954205 MOL> 50 1.88954205 1.88954205 1.88954205 MOL> 50 -1.88954205 1.88954205 1.88954205 MOL> 50 1.88954205 -1.88954205 1.88954205 MOL> 50 -1.88954205 -1.88954205 1.88954205 MOL> 50 3.37442298 0.00000000 0.00000000 MOL> 50 -3.37442298 0.00000000 0.00000000 MOL> 50 0.00000000 3.37442298 0.00000000 MOL> 50 0.00000000 -3.37442298 0.00000000 MOL> 50 0.00000000 0.00000000 -3.37442298 MOL> 50 0.00000000 0.00000000 3.37442298 MOL> 1 5.14425859 0.00000000 0.00000000 MOL> 1 -5.14425859 0.00000000 0.00000000 MOL> 1 0.00000000 5.14425859 0.00000000 MOL> 1 0.00000000 -5.14425859 0.00000000 MOL> 1 0.00000000 0.00000000 -5.14425859 MOL> 1 0.00000000 0.00000000 5.14425859 MOL>$end MOL> Energy = -92673.8636629434 Atomic Coordinates: 50 0.00000000 0.00000000 0.00000000 50 1.88954205 1.88954205 -1.88954205 50 -1.88954205 1.88954205 -1.88954205 50 1.88954205 -1.88954205 -1.88954205 50 -1.88954205 -1.88954205 -1.88954205 50 1.88954205 1.88954205 1.88954205 50 -1.88954205 1.88954205 1.88954205 50 1.88954205 -1.88954205 1.88954205 50 -1.88954205 -1.88954205 1.88954205 50 3.37442298 0.00000000 0.00000000 50 -3.37442298 0.00000000 0.00000000 50 0.00000000 3.37442298 0.00000000 50 0.00000000 -3.37442298 0.00000000 50 0.00000000 0.00000000 -3.37442298 50 0.00000000 0.00000000 3.37442298 1 5.14425859 0.00000000 0.00000000 1 -5.14425859 0.00000000 0.00000000 1 0.00000000 5.14425859 0.00000000 1 0.00000000 -5.14425859 0.00000000 1 0.00000000 0.00000000 -5.14425859 1 0.00000000 0.00000000 5.14425859 # time: Geometry Optimization : 3.3 [ 2.4 0.1 0.1 0.1 0.1 0.1 0.1 0.1 ] 17.1% 2.4 ============================================================ Memory used = 30605 KB Memory used = 11086 KB Memory used = 11086 KB Memory used = 11086 KB Memory used = 11086 KB Memory used = 11086 KB Memory used = 11086 KB Memory used = 11086 KB Disk used = 267926 KB, 318431 KB written, 2521582 KB read Disk used = 0 KB, 0 KB written, 2521582 KB read Disk used = 0 KB, 0 KB written, 2521582 KB read Disk used = 0 KB, 0 KB written, 2521582 KB read Disk used = 0 KB, 0 KB written, 2521582 KB read Disk used = 0 KB, 0 KB written, 2521582 KB read Disk used = 0 KB, 0 KB written, 2521582 KB read Disk used = 0 KB, 0 KB written, 2521582 KB read Message passing statistics: node sent KB # msg time received time 0 907675 5880 5.2 409586 14214 10.4 1 339202 13689 5.0 271971 3402 11.2 2 340138 13689 5.5 272939 3402 10.2 3 341071 13689 3.6 273901 3402 9.7 4 342007 13689 3.3 274869 3402 8.7 5 341438 13660 3.6 274281 3372 8.6 6 342355 13660 3.8 275230 3372 7.7 7 337168 13660 10.5 269869 3372 7.8 CPU time = 85.16 sec = 1.42 min = 0.02 hr = 100.06% CPU time = 85.16 sec = 1.42 min = 0.02 hr = 100.06% CPU time = 85.16 sec = 1.42 min = 0.02 hr = 100.06% CPU time = 85.16 sec = 1.42 min = 0.02 hr = 100.06% CPU time = 85.15 sec = 1.42 min = 0.02 hr = 100.05% CPU time = 85.15 sec = 1.42 min = 0.02 hr = 100.05% CPU time = 85.15 sec = 1.42 min = 0.02 hr = 100.05% CPU time = 85.15 sec = 1.42 min = 0.02 hr = 100.04% REAL time = 85.11 sec = 1.42 min = 0.02 hr ratio = 800.44% date: Wed Jan 2 16:28:43 2019 time: Geometry Optimization : 3.3 [ 2.4 0.1 0.1 0.1 0.1 0.1 0.1 0.1 ] 17.1% 2.4 time: Initial Guess : 9.9 [ 1.2 1.2 1.2 1.2 1.2 1.2 1.2 1.2 ] 99.6% 1.2 time: atomic calculations : 0.6 [ 0.6 0.0 0.0 0.0 0.0 0.0 0.0 0.0 ] 12.5% 0.6 time: One-Electron Integrals : 7.5 [ 5.2 0.3 0.3 0.3 0.4 0.4 0.4 0.2 ] 18.0% 5.2 time: Diagonalize : 2.2 [ 2.2 0.0 0.0 0.0 0.0 0.0 0.0 0.0 ] 12.5% 2.2 time: Matrix Multiply : 36.4 [ 4.5 4.6 4.6 4.6 4.5 4.5 4.5 4.5 ] 100.0% 4.5 time: Orthogonalize : 0.9 [ 0.1 0.1 0.1 0.1 0.1 0.1 0.1 0.1 ] 99.0% 0.1 time: SCF Equations : 477.5 [ 62.3 59.3 59.3 59.3 59.3 59.3 59.3 59.3 ] 95.9% 62.3 time: Inversion of V-Matrix : 2.6 [ 2.6 0.0 0.0 0.0 0.0 0.0 0.0 0.0 ] 12.5% 2.6 time: Coulomb-type Integrals : 229.0 [ 31.8 28.6 28.7 28.9 29.9 29.4 29.9 22.0 ] 90.2% 31.7 time: Grid Construction : 25.5 [ 3.2 3.2 3.2 3.2 3.2 3.2 3.2 3.2 ] 100.0% 3.2 time: Numerical Integration : 96.2 [ 12.0 12.0 12.0 12.0 12.0 12.0 12.0 12.0 ] 100.0% 12.0 time: Diagonalization : 10.1 [ 2.0 1.2 1.1 1.2 1.2 1.1 1.2 1.1 ] 62.4% 2.0 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 : 274.9 [ 34.4 34.4 34.4 34.4 34.4 34.4 34.4 34.4 ] 100.0% 34.3 time: Ex. - Corr. Response : 75.6 [ 9.5 9.5 9.5 9.5 9.5 9.5 9.5 9.4 ] 100.0% 9.4 time: rotate : 1.2 [ 0.2 0.1 0.1 0.1 0.2 0.2 0.1 0.1 ] 99.3% 0.2 time: One-Electron Gradient : 42.3 [ 11.9 4.4 4.8 4.8 5.0 4.9 4.4 2.2 ] 44.6% 11.9 time: Coulomb-type Gradient : 36.9 [ 5.1 4.5 4.9 4.9 5.1 4.9 4.8 2.6 ] 90.1% 5.1 time: Ex. - Corr. Gradient : 13.8 [ 1.8 1.8 1.7 1.7 1.7 1.7 1.7 1.7 ] 97.1% 1.8