Priroda 17 (2018.12.20) copyright (c) Dimitri N. Laikov date: Sat Dec 22 11:39:43 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 <$molecule < cartesian < set=L2m < 82 0.00000000 0.00000000 0.00000000 < 82 1.98014557 1.98014557 -1.98014557 < 82 -1.98014557 1.98014557 -1.98014557 < 82 1.98014557 -1.98014557 -1.98014557 < 82 -1.98014557 -1.98014557 -1.98014557 < 82 1.98014557 1.98014557 1.98014557 < 82 -1.98014557 1.98014557 1.98014557 < 82 1.98014557 -1.98014557 1.98014557 < 82 -1.98014557 -1.98014557 1.98014557 < 82 3.57093212 0.00000000 0.00000000 < 82 -3.57093212 0.00000000 0.00000000 < 82 0.00000000 3.57093212 0.00000000 < 82 0.00000000 -3.57093212 0.00000000 < 82 0.00000000 0.00000000 -3.57093212 < 82 0.00000000 0.00000000 3.57093212 < 1 5.42967710 0.00000000 0.00000000 < 1 -5.42967710 0.00000000 0.00000000 < 1 0.00000000 5.42967710 0.00000000 < 1 0.00000000 -5.42967710 0.00000000 < 1 0.00000000 0.00000000 -5.42967710 < 1 0.00000000 0.00000000 5.42967710 <$end Atomic Coordinates: 82 0.00000000 0.00000000 0.00000000 82 1.98014557 1.98014557 -1.98014557 82 -1.98014557 1.98014557 -1.98014557 82 1.98014557 -1.98014557 -1.98014557 82 -1.98014557 -1.98014557 -1.98014557 82 1.98014557 1.98014557 1.98014557 82 -1.98014557 1.98014557 1.98014557 82 1.98014557 -1.98014557 1.98014557 82 -1.98014557 -1.98014557 1.98014557 82 3.57093212 0.00000000 0.00000000 82 -3.57093212 0.00000000 0.00000000 82 0.00000000 3.57093212 0.00000000 82 0.00000000 -3.57093212 0.00000000 82 0.00000000 0.00000000 -3.57093212 82 0.00000000 0.00000000 3.57093212 1 5.42967710 0.00000000 0.00000000 1 -5.42967710 0.00000000 0.00000000 1 0.00000000 5.42967710 0.00000000 1 0.00000000 -5.42967710 0.00000000 1 0.00000000 0.00000000 -5.42967710 1 0.00000000 0.00000000 5.42967710 # formula: H6Pb15 internuclear distances: Pb1 | Pb2 : 3.42971 Pb3 : 3.42971 Pb4 : 3.42971 Pb5 : 3.42971 | Pb6 : 3.42971 Pb7 : 3.42971 Pb8 : 3.42971 Pb9 : 3.42971 | Pb10 : 3.57093 Pb11 : 3.57093 Pb12 : 3.57093 Pb13 : 3.57093 | Pb14 : 3.57093 Pb15 : 3.57093 Pb2 | Pb1 : 3.42971 Pb3 : 3.96029 Pb4 : 3.96029 Pb6 : 3.96029 | Pb10 : 3.22065 Pb12 : 3.22065 Pb14 : 3.22065 Pb3 | Pb1 : 3.42971 Pb2 : 3.96029 Pb5 : 3.96029 Pb7 : 3.96029 | Pb11 : 3.22065 Pb12 : 3.22065 Pb14 : 3.22065 Pb4 | Pb1 : 3.42971 Pb2 : 3.96029 Pb5 : 3.96029 Pb8 : 3.96029 | Pb10 : 3.22065 Pb13 : 3.22065 Pb14 : 3.22065 Pb5 | Pb1 : 3.42971 Pb3 : 3.96029 Pb4 : 3.96029 Pb9 : 3.96029 | Pb11 : 3.22065 Pb13 : 3.22065 Pb14 : 3.22065 Pb6 | Pb1 : 3.42971 Pb2 : 3.96029 Pb7 : 3.96029 Pb8 : 3.96029 | Pb10 : 3.22065 Pb12 : 3.22065 Pb15 : 3.22065 Pb7 | Pb1 : 3.42971 Pb3 : 3.96029 Pb6 : 3.96029 Pb9 : 3.96029 | Pb11 : 3.22065 Pb12 : 3.22065 Pb15 : 3.22065 Pb8 | Pb1 : 3.42971 Pb4 : 3.96029 Pb6 : 3.96029 Pb9 : 3.96029 | Pb10 : 3.22065 Pb13 : 3.22065 Pb15 : 3.22065 Pb9 | Pb1 : 3.42971 Pb5 : 3.96029 Pb7 : 3.96029 Pb8 : 3.96029 | Pb11 : 3.22065 Pb13 : 3.22065 Pb15 : 3.22065 Pb10 | Pb1 : 3.57093 Pb2 : 3.22065 Pb4 : 3.22065 Pb6 : 3.22065 | Pb8 : 3.22065 H1 : 1.85874 Pb11 | Pb1 : 3.57093 Pb3 : 3.22065 Pb5 : 3.22065 Pb7 : 3.22065 | Pb9 : 3.22065 H2 : 1.85874 Pb12 | Pb1 : 3.57093 Pb2 : 3.22065 Pb3 : 3.22065 Pb6 : 3.22065 | Pb7 : 3.22065 H3 : 1.85874 Pb13 | Pb1 : 3.57093 Pb4 : 3.22065 Pb5 : 3.22065 Pb8 : 3.22065 | Pb9 : 3.22065 H4 : 1.85874 Pb14 | Pb1 : 3.57093 Pb2 : 3.22065 Pb3 : 3.22065 Pb4 : 3.22065 | Pb5 : 3.22065 H5 : 1.85874 Pb15 | Pb1 : 3.57093 Pb6 : 3.22065 Pb7 : 3.22065 Pb8 : 3.22065 | Pb9 : 3.22065 H6 : 1.85874 H1 | Pb10 : 1.85874 H2 | Pb11 : 1.85874 H3 | Pb12 : 1.85874 H4 | Pb13 : 1.85874 H5 | Pb14 : 1.85874 H6 | Pb15 : 1.85874 largest = 10.85935 atom 82 core = 5, 4, 3, 1 at.d.=0 Kinetic energy corrections: atomic number 82: N = 15 atomic number 1: N = 15 Basis set input: '/home/dima/work/program/basis/b2un.in' 1 82 Pb : 61/273 : {8,7,5,1}/{28,26,18,11} 2 82 Pb : 61/273 : {8,7,5,1}/{28,26,18,11} 3 82 Pb : 61/273 : {8,7,5,1}/{28,26,18,11} 4 82 Pb : 61/273 : {8,7,5,1}/{28,26,18,11} 5 82 Pb : 61/273 : {8,7,5,1}/{28,26,18,11} 6 82 Pb : 61/273 : {8,7,5,1}/{28,26,18,11} 7 82 Pb : 61/273 : {8,7,5,1}/{28,26,18,11} 8 82 Pb : 61/273 : {8,7,5,1}/{28,26,18,11} 9 82 Pb : 61/273 : {8,7,5,1}/{28,26,18,11} 10 82 Pb : 61/273 : {8,7,5,1}/{28,26,18,11} 11 82 Pb : 61/273 : {8,7,5,1}/{28,26,18,11} 12 82 Pb : 61/273 : {8,7,5,1}/{28,26,18,11} 13 82 Pb : 61/273 : {8,7,5,1}/{28,26,18,11} 14 82 Pb : 61/273 : {8,7,5,1}/{28,26,18,11} 15 82 Pb : 61/273 : {8,7,5,1}/{28,26,18,11} 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 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/b2un.in' 1 82 Pb : 297/489 : {13,12,12,10,8,3,1}/{18,16,15,14,12,7,5} 2 82 Pb : 297/489 : {13,12,12,10,8,3,1}/{18,16,15,14,12,7,5} 3 82 Pb : 297/489 : {13,12,12,10,8,3,1}/{18,16,15,14,12,7,5} 4 82 Pb : 297/489 : {13,12,12,10,8,3,1}/{18,16,15,14,12,7,5} 5 82 Pb : 297/489 : {13,12,12,10,8,3,1}/{18,16,15,14,12,7,5} 6 82 Pb : 297/489 : {13,12,12,10,8,3,1}/{18,16,15,14,12,7,5} 7 82 Pb : 297/489 : {13,12,12,10,8,3,1}/{18,16,15,14,12,7,5} 8 82 Pb : 297/489 : {13,12,12,10,8,3,1}/{18,16,15,14,12,7,5} 9 82 Pb : 297/489 : {13,12,12,10,8,3,1}/{18,16,15,14,12,7,5} 10 82 Pb : 297/489 : {13,12,12,10,8,3,1}/{18,16,15,14,12,7,5} 11 82 Pb : 297/489 : {13,12,12,10,8,3,1}/{18,16,15,14,12,7,5} 12 82 Pb : 297/489 : {13,12,12,10,8,3,1}/{18,16,15,14,12,7,5} 13 82 Pb : 297/489 : {13,12,12,10,8,3,1}/{18,16,15,14,12,7,5} 14 82 Pb : 297/489 : {13,12,12,10,8,3,1}/{18,16,15,14,12,7,5} 15 82 Pb : 297/489 : {13,12,12,10,8,3,1}/{18,16,15,14,12,7,5} 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 618 | Number of beta electrons 618 | Number of core electrons 585 | Theoretical Method DFT | Approximation to E(xc) PBE | Dimension of wavefunction basis 969 | Dimension of auxiliary basis 4509 | Hamiltonian: non-relativistic +--------------------------------------- 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, 4780 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 ] 64.4% 0.1 Initial Guess time: atomic calculations : 2.3 [ 2.3 0.0 0.0 0.0 0.0 0.0 0.0 0.0 ] 12.5% 2.3 time: Orthogonalize : 2.5 [ 0.3 0.3 0.3 0.3 0.3 0.3 0.3 0.3 ] 98.9% 0.3 time: Initial Guess : 37.2 [ 4.7 4.6 4.6 4.6 4.6 4.6 4.6 4.6 ] 99.5% 4.7 SCF Equations: time: One-Electron Integrals : 42.2 [ 8.7 4.9 4.9 4.9 4.9 4.5 4.7 4.7 ] 60.9% 8.7 time: Inversion of V-Matrix : 21.9 [ 21.9 0.0 0.0 0.0 0.0 0.0 0.0 0.0 ] 12.5% 21.8 time: Orthogonalize : 1.0 [ 0.1 0.1 0.1 0.1 0.1 0.1 0.1 0.1 ] 99.2% 0.1 it. energy energy change gradient time Grid: 87228 points 0-324966.6578958138 0.0000000000 0.10203319 289.7 1 0.04218929 41.4 2 0.00930319 80.0 1-324967.4255982422 -0.7677024284 0.04316039 388.9 1 0.02298403 15.2 2 0.01070927 34.8 3 0.00519260 76.7 4 0.00372434 118.6 5 0.00137397 138.7 2-324967.5990634983 -0.1734652561 0.00762624 546.9 1 0.00614320 15.2 2 0.00241212 56.1 3 0.00193879 97.9 4 0.00105664 123.5 5 0.00114147 138.7 6 0.00096503 154.0 7 0.00199546 185.1 8 0.00388581 227.2 9 warning: eigenvalue -0.007 0.00191522 263.0 10 warning: eigenvalue -0.010 0.00150064 278.4 11 warning: eigenvalue -0.010 0.00087639 293.8 12 warning: eigenvalue -0.011 0.00032886 311.9 13 warning: eigenvalue -0.011 0.00018430 354.3 14 warning: eigenvalue -0.011 0.00016680 396.7 15 warning: eigenvalue -0.011 0.00023403 420.6 16 warning: eigenvalue -0.011 0.00083168 436.1 3-324967.6135834788 -0.0145199805 0.00365851 1002.3 1 0.00329830 40.7 2 0.00495610 82.5 3 0.00806430 112.2 4 warning: eigenvalue -0.010 0.00798938 127.5 5 warning: eigenvalue -0.026 0.00875937 142.7 6 warning: eigenvalue -0.050 0.00575558 166.0 7 warning: eigenvalue -0.066 0.00358179 208.1 8 warning: eigenvalue -0.072 0.00194522 250.2 9 warning: eigenvalue -0.073 0.00146507 273.3 10 warning: eigenvalue -0.073 0.00035999 288.7 11 warning: eigenvalue -0.073 0.00019079 304.0 12 warning: eigenvalue -0.073 0.00010234 335.9 13 warning: eigenvalue -0.073 0.00004618 378.3 14 warning: eigenvalue -0.073 0.00001845 418.1 15 warning: eigenvalue -0.073 0.00000595 433.5 Grid: 338688 points 4-324967.6501416062 -0.0365581273 0.02229348 1533.5 1 0.01690868 39.2 2 warning: eigenvalue -0.024 0.00908053 54.4 3 warning: eigenvalue -0.031 0.00316891 69.7 4 warning: eigenvalue -0.032 0.00160311 87.5 5 warning: eigenvalue -0.032 0.00090507 129.7 6 warning: eigenvalue -0.032 0.00039946 171.9 5-324967.7158834151 -0.0657418089 0.02152854 1743.1 1 0.01386038 15.3 2 0.00306772 33.0 3 0.00238522 75.1 4 0.00165532 117.2 5 0.00067750 147.9 6 0.00049459 163.2 7 0.00028784 178.6 6-324967.7543270008 -0.0384435857 0.00438581 1978.6 1 0.00297997 42.0 2 0.00151012 68.1 3 0.00097581 83.4 4 0.00037055 98.7 5 0.00018207 129.8 6 0.00014170 172.0 7 0.00009286 213.7 8 0.00005092 229.1 9 0.00002620 244.5 10 0.00001506 261.6 7-324967.7557512784 -0.0014242776 0.00008807 2311.2 1 0.00004569 37.3 2 0.00002903 52.6 3 0.00001925 67.9 4 0.00000881 85.7 5 0.00000698 127.9 6 0.00000394 170.1 7 0.00000180 200.8 8 0.00000087 216.2 9 0.00000070 231.6 10 0.00000047 263.0 8-324967.7557522506 -0.0000009722 0.00000051 2645.1 converged! time: Coulomb-type Integrals : 1500.6 [ 193.5 189.6 189.6 189.6 189.7 179.5 184.5 184.5 ] 97.0% 193.4 time: Grid Construction : 47.7 [ 6.0 6.0 6.0 6.0 6.0 6.0 6.0 6.0 ] 100.0% 6.0 time: Numerical Integration : 454.6 [ 56.8 56.8 56.8 56.8 56.8 56.8 56.8 56.8 ] 100.0% 56.8 time: Diagonalization : 41.2 [ 5.2 5.1 5.1 5.1 5.1 5.1 5.1 5.1 ] 99.7% 5.2 time: Matrix Multiply : 241.2 [ 30.1 30.2 30.2 30.1 30.1 30.1 30.2 30.2 ] 100.0% 30.1 time: Plane Rotations : 5.6 [ 0.7 0.7 0.7 0.7 0.7 0.7 0.7 0.7 ] 95.9% 0.7 time: SCF Equations : 2661.6 [ 333.5 332.6 332.6 332.6 332.6 332.6 332.6 332.5 ] 99.8% 333.3 9 F, 71 F1 E = -324967.7557522506 T = 427430.20635506 V = -1038950.72253538 J = 206742.91002490 Ex = -5816.84236122 Ec = -75.86147374 dipole = 0.000005 au ( 0.000013 D) One-Electron Energies (alpha) occupied: 611 -0.194935 612 -0.194935 613 -0.178587 614 -0.178587 615 -0.178586 616 -0.176650 617 -0.176650 618 -0.176650 virtual: 619 -0.119052 620 -0.119052 621 -0.115219 622 -0.115219 623 -0.115219 624 -0.112527 625 -0.112527 626 -0.112527 time: One-Electron Gradient : 109.0 [ 15.7 14.8 14.9 14.9 15.2 14.6 15.2 3.7 ] 86.7% 15.7 time: Coulomb-type Gradient : 63.0 [ 8.7 7.6 8.0 8.0 8.7 8.3 8.7 4.9 ] 90.5% 8.7 time: Ex. - Corr. Gradient : 53.5 [ 6.9 6.8 6.8 6.7 6.7 6.6 6.5 6.5 ] 97.0% 6.9 eng>$Energy eng> E=-3.2496775575225e+05 eng> D=-4.53242594e-06 -2.08849575e-06 -1.18874074e-06 eng> G=-1.38778575e-07 2.86785853e-08 3.29185009e-08 eng> -2.32318504e-06 -2.29355108e-06 3.51512011e-06 eng> 2.38308018e-06 -2.29175288e-06 3.55055945e-06 eng> -2.51070744e-06 2.19649485e-06 3.57055831e-06 eng> 2.50551160e-06 2.27999870e-06 3.50950678e-06 eng> -2.29843949e-06 -2.48325579e-06 -3.51368431e-06 eng> 2.25831305e-06 -2.34538792e-06 -3.61564874e-06 eng> -2.15623925e-06 2.48591424e-06 -3.50255915e-06 eng> 2.22053178e-06 2.41621677e-06 -3.52708586e-06 eng> -1.16839162e-05 -9.56668334e-08 2.57412480e-07 eng> 1.16757803e-05 5.15757801e-08 2.31469733e-07 eng> 3.60769546e-08 -1.17394701e-05 -1.82925756e-07 eng> 2.10968385e-09 1.17586602e-05 -2.41957950e-07 eng> -2.51793570e-08 2.32630881e-08 9.08701789e-06 eng> -4.07929760e-09 -1.07483786e-08 -9.11497101e-06 eng> -9.25530508e-07 2.74357030e-08 -1.38863177e-07 eng> 9.29161070e-07 -1.10131364e-08 -1.00072583e-07 eng> -1.75039563e-08 -8.97826104e-07 9.89386426e-08 eng> 2.20864203e-08 9.24840185e-07 7.80445189e-08 eng> 1.74105853e-08 5.14242995e-10 2.42238982e-07 eng> 3.34991053e-08 -2.49221789e-08 -2.36017685e-07 eng>$end G(max) = 0.00001176 |G| = 0.00003011 Geometry Optimization Step 1: Energy: -324967.75575225 63 cartesian, 4780 internal coordinates 57 independent variables include g max. gradient = 0.0000042 (internal), 0.0000118 (cartesian) max. displacement = 0.0000804 (internal), 0.0000885 (cartesian) iter 0: rmax = 0.0000803929, xmax = 0.0000884591 iter 1: rmax = 0.0000000297, xmax = 0.0000000015 iter 2: rmax = 0.0000000257, xmax = 0.0000000007 iter 3: rmax = 0.0000000325, xmax = 0.0000000008 iter 4: rmax = 0.0000000273, xmax = 0.0000000006 iter 5: rmax = 0.0000000297, xmax = 0.0000000006 iter 6: rmax = 0.0000000297, xmax = 0.0000000007 iter 7: rmax = 0.0000000257, xmax = 0.0000000006 iter 8: rmax = 0.0000000297, xmax = 0.0000000007 iter 9: rmax = 0.0000000240, xmax = 0.0000000007 iter 10: rmax = 0.0000000235, xmax = 0.0000000004 iter 11: rmax = 0.0000000297, xmax = 0.0000000005 iter 12: rmax = 0.0000000297, xmax = 0.0000000004 iter 13: rmax = 0.0000000297, xmax = 0.0000000008 iter 14: rmax = 0.0000000297, xmax = 0.0000000004 iter 15: rmax = 0.0000000297, xmax = 0.0000000005 iter 16: rmax = 0.0000000297, xmax = 0.0000000007 iter 17: rmax = 0.0000000228, xmax = 0.0000000007 iter 18: rmax = 0.0000000297, xmax = 0.0000000005 iter 19: rmax = 0.0000000277, xmax = 0.0000000010 iter 20: rmax = 0.0000000273, xmax = 0.0000000005 iter 21: rmax = 0.0000000297, xmax = 0.0000000007 iter 22: rmax = 0.0000000297, xmax = 0.0000000006 iter 23: rmax = 0.0000000227, xmax = 0.0000000007 iter 24: rmax = 0.0000000297, xmax = 0.0000000006 iter 25: rmax = 0.0000000297, xmax = 0.0000000003 iter 26: rmax = 0.0000000297, xmax = 0.0000000005 iter 27: rmax = 0.0000000297, xmax = 0.0000000004 iter 28: rmax = 0.0000000297, xmax = 0.0000000005 iter 29: rmax = 0.0000000297, xmax = 0.0000000003 iter 30: rmax = 0.0000000297, xmax = 0.0000000003 iter 31: rmax = 0.0000000257, xmax = 0.0000000008 iter 32: rmax = 0.0000000297, xmax = 0.0000000007 iter 33: rmax = 0.0000000297, xmax = 0.0000000002 iter 34: rmax = 0.0000000273, xmax = 0.0000000006 iter 35: rmax = 0.0000000297, xmax = 0.0000000007 iter 36: rmax = 0.0000000297, xmax = 0.0000000004 iter 37: rmax = 0.0000000273, xmax = 0.0000000008 iter 38: rmax = 0.0000000257, xmax = 0.0000000006 iter 39: rmax = 0.0000000297, xmax = 0.0000000010 iter 40: rmax = 0.0000000273, xmax = 0.0000000008 iter 41: rmax = 0.0000000257, xmax = 0.0000000004 iter 42: rmax = 0.0000000277, xmax = 0.0000000004 iter 43: rmax = 0.0000000240, xmax = 0.0000000006 iter 44: rmax = 0.0000000257, xmax = 0.0000000002 iter 45: rmax = 0.0000000273, xmax = 0.0000000005 iter 46: rmax = 0.0000000277, xmax = 0.0000000006 iter 47: rmax = 0.0000000257, xmax = 0.0000000006 iter 48: rmax = 0.0000000297, xmax = 0.0000000006 iter 49: rmax = 0.0000000297, xmax = 0.0000000005 iter 50: rmax = 0.0000000230, xmax = 0.0000000006 iter 51: rmax = 0.0000000228, xmax = 0.0000000003 iter 52: rmax = 0.0000000257, xmax = 0.0000000005 iter 53: rmax = 0.0000000273, xmax = 0.0000000007 iter 54: rmax = 0.0000000297, xmax = 0.0000000006 iter 55: rmax = 0.0000000230, xmax = 0.0000000007 iter 56: rmax = 0.0000000277, xmax = 0.0000000005 iter 57: rmax = 0.0000000297, xmax = 0.0000000005 iter 58: rmax = 0.0000000257, xmax = 0.0000000007 iter 59: rmax = 0.0000000273, xmax = 0.0000000005 iter 60: rmax = 0.0000000297, xmax = 0.0000000006 iter 61: rmax = 0.0000000273, xmax = 0.0000000007 iter 62: rmax = 0.0000000273, xmax = 0.0000000004 iter 63: rmax = 0.0000000297, xmax = 0.0000000007 max. displacement = 0.0000804 (internal), 0.0000885 (cartesian) OPTIMIZATION CONVERGED in 0 steps! MOL>$molecule MOL> cartesian MOL> set=L2m MOL> 82 0.00000000 0.00000000 0.00000000 MOL> 82 1.98014557 1.98014557 -1.98014557 MOL> 82 -1.98014557 1.98014557 -1.98014557 MOL> 82 1.98014557 -1.98014557 -1.98014557 MOL> 82 -1.98014557 -1.98014557 -1.98014557 MOL> 82 1.98014557 1.98014557 1.98014557 MOL> 82 -1.98014557 1.98014557 1.98014557 MOL> 82 1.98014557 -1.98014557 1.98014557 MOL> 82 -1.98014557 -1.98014557 1.98014557 MOL> 82 3.57093212 0.00000000 0.00000000 MOL> 82 -3.57093212 0.00000000 0.00000000 MOL> 82 0.00000000 3.57093212 0.00000000 MOL> 82 0.00000000 -3.57093212 0.00000000 MOL> 82 0.00000000 0.00000000 -3.57093212 MOL> 82 0.00000000 0.00000000 3.57093212 MOL> 1 5.42967710 0.00000000 0.00000000 MOL> 1 -5.42967710 0.00000000 0.00000000 MOL> 1 0.00000000 5.42967710 0.00000000 MOL> 1 0.00000000 -5.42967710 0.00000000 MOL> 1 0.00000000 0.00000000 -5.42967710 MOL> 1 0.00000000 0.00000000 5.42967710 MOL>$end MOL> Energy = -324967.7557522506 Atomic Coordinates: 82 0.00000000 0.00000000 0.00000000 82 1.98014557 1.98014557 -1.98014557 82 -1.98014557 1.98014557 -1.98014557 82 1.98014557 -1.98014557 -1.98014557 82 -1.98014557 -1.98014557 -1.98014557 82 1.98014557 1.98014557 1.98014557 82 -1.98014557 1.98014557 1.98014557 82 1.98014557 -1.98014557 1.98014557 82 -1.98014557 -1.98014557 1.98014557 82 3.57093212 0.00000000 0.00000000 82 -3.57093212 0.00000000 0.00000000 82 0.00000000 3.57093212 0.00000000 82 0.00000000 -3.57093212 0.00000000 82 0.00000000 0.00000000 -3.57093212 82 0.00000000 0.00000000 3.57093212 1 5.42967710 0.00000000 0.00000000 1 -5.42967710 0.00000000 0.00000000 1 0.00000000 5.42967710 0.00000000 1 0.00000000 -5.42967710 0.00000000 1 0.00000000 0.00000000 -5.42967710 1 0.00000000 0.00000000 5.42967710 # time: Geometry Optimization : 7.9 [ 4.5 0.5 0.5 0.5 0.5 0.5 0.5 0.5 ] 21.8% 4.5 ============================================================ Memory used = 92892 KB Memory used = 26542 KB Memory used = 26542 KB Memory used = 26542 KB Memory used = 26542 KB Memory used = 26542 KB Memory used = 26542 KB Memory used = 26542 KB Disk used = 457610 KB, 1614983 KB written, 20865233 KB read Disk used = 0 KB, 0 KB written, 20865233 KB read Disk used = 0 KB, 0 KB written, 20865233 KB read Disk used = 0 KB, 0 KB written, 20865233 KB read Disk used = 0 KB, 0 KB written, 20865233 KB read Disk used = 0 KB, 0 KB written, 20865233 KB read Disk used = 0 KB, 0 KB written, 20865233 KB read Disk used = 0 KB, 0 KB written, 20865233 KB read Message passing statistics: node sent KB # msg time received time 0 6169636 25692 37.5 2218137 78005 39.9 1 1891338 72404 35.7 2628772 16052 63.5 2 1896132 72398 36.0 2633641 16050 57.4 3 1900935 72395 30.3 2638504 16049 51.8 4 1905758 72395 31.3 2643382 16049 48.5 5 1904942 72313 16.3 2642553 15966 51.1 6 1909713 72313 13.8 2647378 15966 47.4 7 1881248 72313 116.8 2618567 15966 45.0 CPU time = 374.39 sec = 6.24 min = 0.10 hr = 100.05% CPU time = 374.39 sec = 6.24 min = 0.10 hr = 100.05% CPU time = 374.40 sec = 6.24 min = 0.10 hr = 100.06% CPU time = 374.39 sec = 6.24 min = 0.10 hr = 100.05% CPU time = 374.38 sec = 6.24 min = 0.10 hr = 100.05% CPU time = 374.39 sec = 6.24 min = 0.10 hr = 100.05% CPU time = 374.39 sec = 6.24 min = 0.10 hr = 100.05% CPU time = 374.33 sec = 6.24 min = 0.10 hr = 100.04% REAL time = 374.19 sec = 6.24 min = 0.10 hr ratio = 800.41% date: Sat Dec 22 11:45:57 2018 time: Geometry Optimization : 7.9 [ 4.5 0.5 0.5 0.5 0.5 0.5 0.5 0.5 ] 21.8% 4.5 time: Initial Guess : 37.2 [ 4.7 4.6 4.6 4.6 4.6 4.6 4.6 4.6 ] 99.5% 4.7 time: atomic calculations : 2.3 [ 2.3 0.0 0.0 0.0 0.0 0.0 0.0 0.0 ] 12.5% 2.3 time: One-Electron Integrals : 44.4 [ 10.8 4.9 4.9 4.9 4.9 4.5 4.7 4.7 ] 51.3% 10.8 time: Diagonalize : 20.2 [ 3.0 2.5 2.5 2.5 2.4 2.5 2.5 2.4 ] 84.3% 3.0 time: Matrix Multiply : 243.8 [ 30.5 30.5 30.5 30.5 30.4 30.5 30.5 30.5 ] 100.0% 30.5 time: Orthogonalize : 4.2 [ 0.5 0.5 0.5 0.5 0.5 0.5 0.5 0.5 ] 99.1% 0.5 time: SCF Equations : 2661.6 [ 333.5 332.6 332.6 332.6 332.6 332.6 332.6 332.5 ] 99.8% 333.3 time: Overlap-type Integrals : 0.0 [ 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 ] 0.0% 0.0 time: Coulomb-type Integrals : 1500.6 [ 193.5 189.6 189.6 189.6 189.7 179.5 184.5 184.5 ] 97.0% 193.4 time: Density Fit : 0.0 [ 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 ] 0.0% 0.0 time: Grid Construction : 47.7 [ 6.0 6.0 6.0 6.0 6.0 6.0 6.0 6.0 ] 100.0% 6.0 time: Numerical Integration : 454.6 [ 56.8 56.8 56.8 56.8 56.8 56.8 56.8 56.8 ] 100.0% 56.8 time: Diagonalization : 41.2 [ 5.2 5.1 5.1 5.1 5.1 5.1 5.1 5.1 ] 99.7% 5.2 time: Plane Rotations : 5.6 [ 0.7 0.7 0.7 0.7 0.7 0.7 0.7 0.7 ] 95.9% 0.7 time: Inversion of V-Matrix : 21.9 [ 21.9 0.0 0.0 0.0 0.0 0.0 0.0 0.0 ] 12.5% 21.8 time: Density Matrix : 4.2 [ 0.6 0.5 0.5 0.5 0.5 0.5 0.5 0.5 ] 94.3% 0.6 time: Rotation Gradient : 11.0 [ 1.4 1.4 1.4 1.4 1.4 1.4 1.4 1.4 ] 99.2% 1.4 time: scf equations : 1963.4 [ 245.4 245.4 245.4 245.4 245.4 245.4 245.4 245.4 ] 100.0% 245.3 time: Ex. - Corr. Response : 339.9 [ 42.5 42.5 42.5 42.5 42.5 42.5 42.5 42.5 ] 100.0% 42.5 time: rotate : 5.4 [ 0.7 0.7 0.7 0.7 0.7 0.7 0.7 0.7 ] 97.7% 0.7 time: One-Electron Gradient : 109.0 [ 15.7 14.8 14.9 14.9 15.2 14.6 15.2 3.7 ] 86.7% 15.7 time: Overlap-type Gradient : 0.0 [ 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 ] 0.0% 0.0 time: Coulomb-type Gradient : 63.0 [ 8.7 7.6 8.0 8.0 8.7 8.3 8.7 4.9 ] 90.5% 8.7 time: Ex. - Corr. Gradient : 53.5 [ 6.9 6.8 6.8 6.7 6.7 6.6 6.5 6.5 ] 97.0% 6.9