<<<<<<<<<<<<<<< OUTPUT FROM PROCESS 1 >>>>>>>>>>>>>>> distribution of control by ridft_mpi/rdgrad_mpi ridft (akhaberhauer) : TURBOMOLE V6.6( 19134 ) 3 Jun 2014 at 14:53:30 Copyright (C) 2014 TURBOMOLE GmbH, Karlsruhe 2015-05-04 13:55:25.879 Default GA heap smaller than $ricore! GA heap raised to: 81920000 par_setmem: 81920000 131072 F MA: Allocated stack: 1.000000 MB/processor SHM: Allocated heap : 625.0000 MB/processor ********** GlobalArray OPTION SETTINGS : ********** distributed memory heap/proc = 81920000 distributed memory stack/proc = 131072 ***************************************************** Distributing input file(s) +--------------------------------------------------+ | general information about current run | +--------------------------------------------------+ SCF run will be profiled ! DENSITY CONVERGENCE CHECK UNAVAILABLE IN GA VERSION! A Hybrid-DFT calculation using the RI-J approximation will be carried out. Allocatable memory for RI due to $ricore (MB): 500 +--------------------------------------------------+ | Atomic coordinate, charge and isotop information | +--------------------------------------------------+ atomic coordinates atom charge isotop -5.30892633 2.67177337 -0.18681002 c 6.000 0 -1.58016444 2.70262510 -0.23112396 br 35.000 0 -5.92254749 1.74003353 -1.91713859 h 1.000 0 -6.15512884 5.06458834 -0.11520042 f 9.000 0 -6.53616421 0.95831794 2.45027300 cl 17.000 0 center of nuclear mass : -3.69569429 2.57840006 0.42092550 center of nuclear charge: -3.81754135 2.56228312 0.43368382 +--------------------------------------------------+ | basis set information | +--------------------------------------------------+ we will work with the 1s 3p 5d 7f 9g ... basis set ...i.e. with spherical basis functions... type atoms prim cont basis --------------------------------------------------------------------------- c 1 27 14 6-31G* [3s2p1d|10s4p1d] br 1 95 32 6-31G* [5s4p3d|22s16p5d] h 1 4 2 6-31G* [2s|4s] f 1 27 14 6-31G* [3s2p1d|10s4p1d] cl 1 51 18 6-31G* [4s3p1d|16s10p1d] --------------------------------------------------------------------------- total: 5 204 80 --------------------------------------------------------------------------- total number of primitive shells : 104 total number of contracted shells : 34 total number of cartesian basis functions : 86 total number of SCF-basis functions : 80 integral neglect threshold : 0.39E-09 integral storage threshold THIZE : 0.10E-04 integral storage threshold THIME : 5 RI-J AUXILIARY BASIS SET information: we will work with the 1s 3p 5d 7f 9g ... basis set ...i.e. with spherical basis functions... type atoms prim cont basis --------------------------------------------------------------------------- c 1 70 49 universal [6s4p3d1f1g|12s5p4d2f1g] br 1 89 58 universal [8s4p3d2f1g|19s5p5d3f1g] h 1 16 11 universal [3s1p1d|5s2p1d] f 1 70 49 universal [6s4p3d1f1g|12s5p4d2f1g] cl 1 77 51 universal [8s4p3d1f1g|14s5p5d2f1g] --------------------------------------------------------------------------- total: 5 322 218 --------------------------------------------------------------------------- total number of primitive shells : 116 total number of contracted shells : 70 total number of cartesian basis functions : 270 total number of SCF-basis functions : 218 symmetry group of the molecule : c1 the group has the following generators : c1(z) 1 symmetry operations found there are 1 real representations : a maximum number of shells which are related by symmetry : 1 mo occupation : irrep mo's occupied a 80 34 number of basis functions : 80 number of occupied orbitals : 34 ------------------ density functional ------------------ iterations will be done with small grid spherical integration : Lebedev's spherical grid spherical gridsize : 3 i.e. gridpoints : 302 value for diffuse not defined radial integration : Chebyshev 2nd kind (scaling 3) radial gridsize : 3 integration cells : 5 partition function : becke partition sharpness : 3 biggest AO integral is expected to be 21.655055823 ------------------------ RI-J - INFORMATION ------------------------ Memory core needed for (P|Q) and Cholesky 1 MByte on GA Memory core minimum needed except 1 MByte **************************************** Memory allocated for RI-J 1 MByte plus additional 12 MByte (integrals) (GA) plus additional 1 MByte (pqmatrix) (GA) **************************************** ------------------------ nuclear repulsion energy : 317.776393182 ------------------------ _________________________________ | | | DFTD3 V2.1 Rev 1 | | S.Grimme, University Muenster | | Tue May 10 2011 | | see standalone version | | dftd3 -h for options | |_________________________________| Please cite DFT-D3 work done with this code as: S. Grimme, J. Antony, S. Ehrlich and H. Krieg, J. Chem. Phys, 132 (2010), 154104. If used with BJ-damping cite also S. Grimme, S. Ehrlich and L. Goerigk, J. Comput. Chem. 32 (2011), 1456-1465 For DFT-D2 the reference is S. Grimme, J. Comput. Chem., 27 (2006), 1787-1799 C6 coefficients used: 2 C6 for element 1 Z= 1 CN= 0.912 C6(AA)= 3.03 Z= 1 CN= 0.000 C6(AA)= 7.59 5 C6 for element 6 Z= 6 CN= 0.000 C6(AA)= 49.11 Z= 6 CN= 0.987 C6(AA)= 43.25 Z= 6 CN= 1.998 C6(AA)= 29.36 Z= 6 CN= 2.999 C6(AA)= 25.78 Z= 6 CN= 3.984 C6(AA)= 18.21 2 C6 for element 9 Z= 9 CN= 0.000 C6(AA)= 9.69 Z= 9 CN= 0.998 C6(AA)= 7.13 2 C6 for element 17 Z= 17 CN= 0.000 C6(AA)= 92.35 Z= 17 CN= 0.997 C6(AA)= 90.40 2 C6 for element 35 Z= 35 CN= 0.000 C6(AA)= 167.13 Z= 35 CN= 0.997 C6(AA)= 169.24 # XYZ [au] R0(AA) [Ang.] CN C6(AA) C8(AA) C10(AA) [au] 1 -5.30893 2.67177 -0.18681 c 1.455 3.971 18.4 530.9 18809.1 2 -1.58016 2.70263 -0.23112 br 1.683 1.318 169.2 10700.5 828814.5 3 -5.92255 1.74003 -1.91714 h 1.091 1.037 3.1 37.2 550.6 4 -6.15513 5.06459 -0.11520 f 1.150 1.191 7.1 122.2 2562.1 5 -6.53616 0.95832 2.45027 cl 1.552 1.275 90.4 3771.9 192787.5 molecular C6(AA) [au] = 962.54 DFT-D V3 DF b3-lyp parameters s6 : 1.0000 s8 : 1.7030 rs6 : 1.2610 rs18 : 1.0000 alpha6 : 14.0000 alpha8 : 16.0000 k1-k3 : 16.0000 1.3333 -4.0000 Edisp /kcal,au: -1.3877 -0.00221147 E6 /kcal : -0.0295 E8 /kcal : -1.3583 % E8 : 97.88 nuclear repulsion energy = 317.776393182 empirical dispersive energy correction = -0.002211470 nuclear repulsion + dispersion correction = 317.774181712 ----------------- -S,T+V- integrals ----------------- 1e-integrals will be neglected if expon. factor < 0.388600E-10 Difference densities algorithm switched on. The maximal number of linear combinations of difference densities is 20 . automatic virtual orbital shift switched on shift if e(lumo)-e(homo) < 0.10000000 DIIS switched on: error vector is FDS-SDF Max. Iterations for DIIS is : 4 DIIS matrix (see manual) Scaling factor of diagonals : 1.200 threshold for scaling factor : 0.000 scf convergence criterion : increment of total energy < .1000000D-05 and increment of one-electron energy < .1000000D-02 MOs are in ASCII format ! mo-orthogonalization by Cholesky decomposition DSCF restart information will be dumped onto file mos Starting SCF iterations non-zero weights= 9502 ITERATION ENERGY 1e-ENERGY 2e-ENERGY NORM[dD(SAO)] TOL 1 -3172.3308031309 -5041.1607225 1551.0557376 0.000D+00 0.388D-09 Exc = -109.056002160 Coul = 1686.64785062 exK = -26.5361108162 N = 68.000217395 current damping = 0.700 ITERATION ENERGY 1e-ENERGY 2e-ENERGY NORM[dD(SAO)] TOL 2 -3172.3308033545 -5041.1611273 1551.0561422 0.701D-03 0.246D-09 Exc = -109.056011717 Eck = 1660.11215393 N = 68.000217425 current damping = 0.700 Norm of current diis error: 0.39660E-03 ENERGY CONVERGED ! non-zero weights= 32260 ITERATION ENERGY 1e-ENERGY 2e-ENERGY NORM[dD(SAO)] TOL 3 -3172.3307144751 -5041.1609622 1551.0560661 0.176D-03 0.188D-09 Exc = -109.055923890 Eck = 1660.11198994 N = 67.999996414 current damping = 0.750 Norm of current diis error: 0.20674E-03 End of SCF iterations convergence criteria satisfied after 3 iterations ============================================================================== electrostatic moments ============================================================================== nuc elec -> total ------------------------------------------------------------------------------ charge ------------------------------------------------------------------------------ 68.000000 -68.000000 -0.000000 ------------------------------------------------------------------------------ dipole moment ------------------------------------------------------------------------------ x -259.592812 259.399094 -0.193718 y 174.235252 -174.459318 -0.224065 z 29.490500 -29.926234 -0.435734 | dipole moment | = 0.5269 a.u. = 1.3392 debye ------------------------------------------------------------------------------ quadrupole moment ------------------------------------------------------------------------------ xx 1358.811973 -1387.614582 -28.802609 yy 547.967181 -580.868302 -32.901120 zz 107.939131 -138.524081 -30.584950 xy -631.923684 632.873979 0.950295 xz -235.792519 238.473008 2.680489 yz 6.474386 -7.262365 -0.787979 1/3 trace= -30.762893 anisotropy= 6.228689 ============================================================================== ridft profiling -------------------------------------------------------------------- module cpu total (s) % wall total (s) % RIDFT 2.1 100.00 5.1 100.00 Ridft_b_scf 0.7 34.82 2.0 38.82 b_scf_prelim 0.0 0.00 0.0 0.61 b_scf_molinp 0.2 11.87 0.7 13.18 b_scf_cosmo 0.0 0.00 0.0 0.00 b_scf_init0 0.0 0.00 0.0 0.00 b_scf_auxbas 0.1 6.81 0.4 7.60 b_scf_symmetry 0.0 0.00 0.0 0.55 b_scf_params 0.2 11.28 0.5 9.77 b_scf_ri-j 0.0 0.00 0.1 1.70 b_scf_ri-j_auxpq 0.0 0.00 0.1 1.12 ri-j_auxpq_chol 0.0 0.00 0.0 0.10 b_scf_1elec 0.1 4.09 0.2 3.92 b_scf_moinput 0.0 0.78 0.1 1.49 moinput_orthmos 0.0 0.00 0.0 0.33 b_scf_dft-dstmax 0.0 0.00 0.0 0.00 Ridft_scf 1.3 62.84 3.0 59.01 Scf_b_loop 0.0 0.00 0.0 0.16 noga 0.0 0.00 0.0 0.00 Scf_loop 1.3 62.26 3.0 58.11 scf_loop_mkdmat 0.0 0.00 0.0 0.12 scf_loop_ri-j 0.5 21.98 1.1 21.05 ri-j_near_lpdrc1 0.0 0.19 0.0 0.04 ri-j_near_lpdrc2 0.0 0.00 0.0 0.02 scf_loop_ex-K 0.4 20.23 0.9 18.10 scf_loop_k1 0.4 19.84 0.9 17.00 scf_loop_dft 0.3 16.73 0.7 14.63 dft_grid_con 0.1 3.50 0.2 3.51 dft_xcrhf 0.1 5.25 0.2 4.31 dft_getval 0.0 1.95 0.1 1.86 funct2 dst 0.0 0.19 0.0 0.06 funct2 f2loop1 0.0 0.00 0.0 0.59 funct2 f2loop2 0.0 1.36 0.0 0.63 funct2 s+c 0.0 0.19 0.0 0.14 funct2 cmf_2 0.0 0.19 0.0 0.06 dft_mkdens 0.0 1.36 0.1 1.21 dft_gga-fun 0.0 0.97 0.0 0.16 dft_mkfock 0.0 0.39 0.0 0.82 scf_loop_energy 0.0 0.00 0.0 0.00 scf_loop_mkfock 0.0 0.00 0.0 0.02 scf_loop_diis 0.0 1.75 0.1 2.17 scf_loop_diag 0.0 1.36 0.1 1.59 scf_loop_modump 0.0 0.00 0.0 0.00 Scf_a_loop 0.0 0.58 0.0 0.74 Ridft_a_scf 0.0 2.33 0.1 2.15 a_scf_fanal 0.0 1.95 0.1 1.65 ------------------------------------------------------------------------ total cpu-time : 2.06 seconds total wall-time : 5.17 seconds ------------------------------------------------------------------------ **** ridft : all done **** 2015-05-04 13:55:31.046