507 lines
21 KiB
Plaintext
507 lines
21 KiB
Plaintext
<<<<<<<<<<<<<<< OUTPUT FROM PROCESS 0 >>>>>>>>>>>>>>>
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distribution of control by ridft_mpi/rdgrad_mpi
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operating system is UNIX !
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hostname is akhaberhauer
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ridft (akhaberhauer) : TURBOMOLE V6.6( 19134 ) 3 Jun 2014 at 14:53:30
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Copyright (C) 2014 TURBOMOLE GmbH, Karlsruhe
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2015-05-04 13:55:25.894
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r i d f t
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DFT program with RI approximation
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for coulomb part
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References:
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TURBOMOLE:
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R. Ahlrichs, M. Baer, M. Haeser, H. Horn, and
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C. Koelmel
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Electronic structure calculations on workstation
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computers: the program system TURBOMOLE
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Chem. Phys. Lett. 162: 165 (1989)
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Density Functional:
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O. Treutler and R. Ahlrichs
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Efficient Molecular Numerical Integration Schemes
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J. Chem. Phys. 102: 346 (1995)
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Parallel Version:
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Performance of parallel TURBOMOLE for Density
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Functional Calculations
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M. v. Arnim and R. Ahlrichs
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J. Comp. Chem. 19: 1746 (1998)
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RI-J Method:
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Auxiliary Basis Sets to approximate Coulomb
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Potentials
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Chem. Phys. Lett. 240: 283 (1995)
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K. Eichkorn, O. Treutler, H. Oehm, M. Haeser
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and R. Ahlrichs
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Chem. Phys. Lett. 242: 652 (1995)
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Auxiliary Basis Sets for Main Row Atoms and their
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Use to approximate Coulomb Potentials
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K. Eichkorn, F. Weigend, O. Treutler and
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R. Ahlrichs
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Theo. Chem. Acc. 97: 119 (1997)
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Accurate Coulomb-fitting basis sets for H to Rn
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F. Weigend
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Phys. Chem. Chem. Phys. 8: 1057 (2006)
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Multipole accelerated RI-J (MARI-J):
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Fast evaluation of the Coulomb potential for
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electron densities using multipole accelerated
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resolution of identity approximation
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M. Sierka, A. Hogekamp and R. Ahlrichs
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J. Chem. Phys. 118: 9136 (2003)
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RI-JK Method:
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A fully direct RI-HF algorithm: Implementation,
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optimised auxiliary basis sets, demonstration of
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accuracy and efficiency
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F. Weigend
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Phys. Chem. Chem. Phys. 4: 4285 (2002)
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Two-component HF and DFT with spin-orbit coupling:
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Self-consistent treatment of spin-orbit
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interactions with efficient Hartree-Fock and
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density functional methods
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M. K. Armbruster, F. Weigend, C. van Wüllen and
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W. Klopper
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Relativistic all-electron 2c calculations
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An efficient implementation of two-component
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relativistic exact-decoupling methods for large
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molecules
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D. Peng, N. Middendorf, F. Weigend, M. Reiher
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J. Chem. Phys. 138, 184105 (2013)
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Default GA heap smaller than $ricore!
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GA heap raised to: 81920000
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par_setmem: 81920000 131072 F
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MA: Allocated stack: 1.000000 MB/processor
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SHM: Allocated heap : 625.0000 MB/processor
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********** GlobalArray OPTION SETTINGS : **********
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distributed memory heap/proc = 81920000
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distributed memory stack/proc = 131072
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*****************************************************
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Distributing input file(s)
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+--------------------------------------------------+
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| general information about current run |
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+--------------------------------------------------+
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SCF run will be profiled !
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DENSITY CONVERGENCE CHECK UNAVAILABLE IN GA VERSION!
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Becke-3-Parameter hybrid functional: B3-LYP
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exchange: 0.8*LDA + 0.72*B88 + 0.2*HF
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correlation: 0.19*LDA(VWN) + 0.81*LYP
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A Hybrid-DFT calculation using the RI-J approximation will be carried out.
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Allocatable memory for RI due to $ricore (MB): 500
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+--------------------------------------------------+
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| Atomic coordinate, charge and isotop information |
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+--------------------------------------------------+
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atomic coordinates atom charge isotop
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-5.30892633 2.67177337 -0.18681002 c 6.000 0
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-1.58016444 2.70262510 -0.23112396 br 35.000 0
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-5.92254749 1.74003353 -1.91713859 h 1.000 0
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-6.15512884 5.06458834 -0.11520042 f 9.000 0
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-6.53616421 0.95831794 2.45027300 cl 17.000 0
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center of nuclear mass : -3.69569429 2.57840006 0.42092550
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center of nuclear charge: -3.81754135 2.56228312 0.43368382
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+--------------------------------------------------+
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| basis set information |
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+--------------------------------------------------+
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we will work with the 1s 3p 5d 7f 9g ... basis set
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...i.e. with spherical basis functions...
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type atoms prim cont basis
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---------------------------------------------------------------------------
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c 1 27 14 6-31G* [3s2p1d|10s4p1d]
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br 1 95 32 6-31G* [5s4p3d|22s16p5d]
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h 1 4 2 6-31G* [2s|4s]
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f 1 27 14 6-31G* [3s2p1d|10s4p1d]
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cl 1 51 18 6-31G* [4s3p1d|16s10p1d]
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---------------------------------------------------------------------------
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total: 5 204 80
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---------------------------------------------------------------------------
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total number of primitive shells : 104
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total number of contracted shells : 34
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total number of cartesian basis functions : 86
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total number of SCF-basis functions : 80
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integral neglect threshold : 0.39E-09
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integral storage threshold THIZE : 0.10E-04
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integral storage threshold THIME : 5
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RI-J AUXILIARY BASIS SET information:
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we will work with the 1s 3p 5d 7f 9g ... basis set
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...i.e. with spherical basis functions...
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type atoms prim cont basis
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---------------------------------------------------------------------------
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c 1 70 49 universal [6s4p3d1f1g|12s5p4d2f1g]
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br 1 89 58 universal [8s4p3d2f1g|19s5p5d3f1g]
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h 1 16 11 universal [3s1p1d|5s2p1d]
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f 1 70 49 universal [6s4p3d1f1g|12s5p4d2f1g]
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cl 1 77 51 universal [8s4p3d1f1g|14s5p5d2f1g]
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---------------------------------------------------------------------------
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total: 5 322 218
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---------------------------------------------------------------------------
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total number of primitive shells : 116
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total number of contracted shells : 70
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total number of cartesian basis functions : 270
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total number of SCF-basis functions : 218
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symmetry group of the molecule : c1
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the group has the following generators :
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c1(z)
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1 symmetry operations found
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there are 1 real representations : a
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maximum number of shells which are related by symmetry : 1
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mo occupation :
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irrep mo's occupied
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a 80 34
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number of basis functions : 80
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number of occupied orbitals : 34
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------------------
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density functional
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------------------
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Becke-3-Parameter hybrid functional: B3-LYP
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exchange: 0.8*LDA + 0.72*B88 + 0.2*HF
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correlation: 0.19*LDA(VWN) + 0.81*LYP
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iterations will be done with small grid
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spherical integration : Lebedev's spherical grid
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spherical gridsize : 3
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i.e. gridpoints : 302
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value for diffuse not defined
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radial integration : Chebyshev 2nd kind (scaling 3)
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radial gridsize : 3
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integration cells : 5
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partition function : becke
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partition sharpness : 3
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biggest AO integral is expected to be 21.655055823
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------------------------
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RI-J - INFORMATION
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------------------------
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Memory core needed for (P|Q) and Cholesky 1 MByte on GA
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Memory core minimum needed except 1 MByte
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****************************************
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Memory allocated for RI-J 1 MByte
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plus additional 12 MByte (integrals) (GA)
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plus additional 1 MByte (pqmatrix) (GA)
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****************************************
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------------------------
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nuclear repulsion energy : 317.776393182
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------------------------
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_________________________________
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| DFTD3 V2.1 Rev 1 |
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| S.Grimme, University Muenster |
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| Tue May 10 2011 |
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| see standalone version |
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| dftd3 -h for options |
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|_________________________________|
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Please cite DFT-D3 work done with this code as:
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S. Grimme, J. Antony, S. Ehrlich and H. Krieg,
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J. Chem. Phys, 132 (2010), 154104.
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If used with BJ-damping cite also
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S. Grimme, S. Ehrlich and L. Goerigk,
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J. Comput. Chem. 32 (2011), 1456-1465
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For DFT-D2 the reference is
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S. Grimme, J. Comput. Chem., 27 (2006), 1787-1799
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C6 coefficients used:
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2 C6 for element 1
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Z= 1 CN= 0.912 C6(AA)= 3.03
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Z= 1 CN= 0.000 C6(AA)= 7.59
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5 C6 for element 6
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Z= 6 CN= 0.000 C6(AA)= 49.11
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Z= 6 CN= 0.987 C6(AA)= 43.25
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Z= 6 CN= 1.998 C6(AA)= 29.36
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Z= 6 CN= 2.999 C6(AA)= 25.78
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Z= 6 CN= 3.984 C6(AA)= 18.21
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2 C6 for element 9
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Z= 9 CN= 0.000 C6(AA)= 9.69
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Z= 9 CN= 0.998 C6(AA)= 7.13
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2 C6 for element 17
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Z= 17 CN= 0.000 C6(AA)= 92.35
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Z= 17 CN= 0.997 C6(AA)= 90.40
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2 C6 for element 35
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Z= 35 CN= 0.000 C6(AA)= 167.13
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Z= 35 CN= 0.997 C6(AA)= 169.24
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# XYZ [au] R0(AA) [Ang.] CN C6(AA) C8(AA) C10(AA) [au]
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1 -5.30893 2.67177 -0.18681 c 1.455 3.971 18.4 530.9 18809.1
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2 -1.58016 2.70263 -0.23112 br 1.683 1.318 169.2 10700.5 828814.5
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3 -5.92255 1.74003 -1.91714 h 1.091 1.037 3.1 37.2 550.6
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4 -6.15513 5.06459 -0.11520 f 1.150 1.191 7.1 122.2 2562.1
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5 -6.53616 0.95832 2.45027 cl 1.552 1.275 90.4 3771.9 192787.5
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molecular C6(AA) [au] = 962.54
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DFT-D V3
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DF b3-lyp
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parameters
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s6 : 1.0000
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s8 : 1.7030
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rs6 : 1.2610
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rs18 : 1.0000
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alpha6 : 14.0000
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alpha8 : 16.0000
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k1-k3 : 16.0000 1.3333 -4.0000
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Edisp /kcal,au: -1.3877 -0.00221147
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E6 /kcal : -0.0295
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E8 /kcal : -1.3583
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% E8 : 97.88
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nuclear repulsion energy = 317.776393182
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empirical dispersive energy correction = -0.002211470
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nuclear repulsion + dispersion correction = 317.774181712
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-----------------
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-S,T+V- integrals
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-----------------
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1e-integrals will be neglected if expon. factor < 0.388600E-10
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Difference densities algorithm switched on.
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The maximal number of linear combinations of
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difference densities is 20 .
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automatic virtual orbital shift switched on
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shift if e(lumo)-e(homo) < 0.10000000
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DIIS switched on: error vector is FDS-SDF
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Max. Iterations for DIIS is : 4
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DIIS matrix (see manual)
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Scaling factor of diagonals : 1.200
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threshold for scaling factor : 0.000
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scf convergence criterion : increment of total energy < .1000000D-05
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and increment of one-electron energy < .1000000D-02
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MOs are in ASCII format !
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reading orbital data $scfmo from file mos .
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orbital characterization : scfconv=6
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mo-orthogonalization by Cholesky decomposition
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DSCF restart information will be dumped onto file mos
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Starting SCF iterations
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non-zero weights= 9502
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Overall gridpoints after grid construction = 9502
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ITERATION ENERGY 1e-ENERGY 2e-ENERGY NORM[dD(SAO)] TOL
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1 -3172.3308031309 -5041.1607225 1551.0557376 0.000D+00 0.388D-09
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Exc = -109.056002160 Coul = 1686.64785062
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exK = -26.5361108162
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N = 68.000217395
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current damping = 0.700
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max. resid. norm for Fia-block= 1.657D-04 for orbital 28a
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max. resid. fock norm = 5.812D-04 for orbital 75a
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ITERATION ENERGY 1e-ENERGY 2e-ENERGY NORM[dD(SAO)] TOL
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2 -3172.3308033545 -5041.1611273 1551.0561422 0.701D-03 0.246D-09
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Exc = -109.056011717 Eck = 1660.11215393
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N = 68.000217425
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current damping = 0.700
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Norm of current diis error: 0.39660E-03
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max. resid. norm for Fia-block= 7.982D-05 for orbital 28a
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max. resid. fock norm = 2.353D-04 for orbital 75a
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ENERGY CONVERGED !
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non-zero weights= 32260
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Overall gridpoints after grid construction = 32260
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ITERATION ENERGY 1e-ENERGY 2e-ENERGY NORM[dD(SAO)] TOL
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3 -3172.3307144751 -5041.1609622 1551.0560661 0.176D-03 0.188D-09
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Exc = -109.055923890 Eck = 1660.11198994
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N = 67.999996414
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current damping = 0.750
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Norm of current diis error: 0.20674E-03
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max. resid. norm for Fia-block= 3.738D-05 for orbital 28a
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max. resid. fock norm = 9.717D-05 for orbital 75a
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End of SCF iterations
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convergence criteria satisfied after 3 iterations
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------------------------------------------
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| total energy = -3172.33071447505 |
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------------------------------------------
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: kinetic energy = 3167.86897423603 :
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: potential energy = -6340.19968871108 :
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: virial theorem = 1.99859354505 :
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: wavefunction norm = 1.00000000000 :
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..........................................
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orbitals $scfmo will be written to file mos
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irrep 30a 31a 32a 33a 34a
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eigenvalues H -0.39073 -0.34418 -0.32825 -0.30589 -0.29998
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eV -10.6324 -9.3658 -8.9322 -8.3238 -8.1630
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occupation 2.0000 2.0000 2.0000 2.0000 2.0000
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irrep 35a 36a 37a 38a 39a
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eigenvalues H -0.04980 0.01349 0.09229 0.11185 0.23731
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eV -1.3552 0.3671 2.5114 3.0437 6.4576
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==============================================================================
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electrostatic moments
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==============================================================================
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nuc elec -> total
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------------------------------------------------------------------------------
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charge
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------------------------------------------------------------------------------
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68.000000 -68.000000 -0.000000
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------------------------------------------------------------------------------
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dipole moment
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------------------------------------------------------------------------------
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x -259.592812 259.399094 -0.193718
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y 174.235252 -174.459318 -0.224065
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z 29.490500 -29.926234 -0.435734
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| dipole moment | = 0.5269 a.u. = 1.3392 debye
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------------------------------------------------------------------------------
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quadrupole moment
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------------------------------------------------------------------------------
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xx 1358.811973 -1387.614582 -28.802609
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yy 547.967181 -580.868302 -32.901120
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zz 107.939131 -138.524081 -30.584950
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xy -631.923684 632.873979 0.950295
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xz -235.792519 238.473008 2.680489
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yz 6.474386 -7.262365 -0.787979
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1/3 trace= -30.762893
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anisotropy= 6.228689
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==============================================================================
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ridft profiling
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--------------------------------------------------------------------
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module cpu total (s) % wall total (s) %
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RIDFT 2.2 100.00 5.1 100.00
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Ridft_b_scf 0.9 40.11 2.0 38.85
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b_scf_prelim 0.0 0.89 0.0 0.78
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b_scf_molinp 0.3 11.76 0.7 12.98
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b_scf_cosmo 0.0 0.00 0.0 0.00
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b_scf_init0 0.0 0.00 0.0 0.00
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b_scf_auxbas 0.1 6.60 0.4 7.65
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b_scf_symmetry 0.0 0.53 0.0 0.51
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b_scf_params 0.2 10.16 0.5 9.83
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b_scf_ri-j 0.0 2.14 0.1 1.70
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b_scf_ri-j_auxpq 0.0 1.78 0.1 1.12
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ri-j_auxpq_chol 0.0 0.18 0.0 0.10
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b_scf_1elec 0.1 6.24 0.2 3.91
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b_scf_moinput 0.0 1.78 0.1 1.49
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moinput_orthmos 0.0 0.18 0.0 0.35
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b_scf_dft-dstmax 0.0 0.00 0.0 0.00
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Ridft_scf 1.3 58.11 3.0 59.05
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Scf_b_loop 0.0 0.36 0.0 0.20
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noga 0.0 0.00 0.0 0.00
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Scf_loop 1.3 57.22 3.0 58.09
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scf_loop_mkdmat 0.0 0.00 0.0 0.08
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scf_loop_ri-j 0.5 21.75 1.1 21.04
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ri-j_near_lpdrc1 0.0 0.36 0.0 0.08
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ri-j_near_lpdrc2 0.0 0.00 0.0 0.04
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scf_loop_ex-K 0.4 17.47 0.9 18.09
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scf_loop_k1 0.4 17.29 0.9 17.52
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scf_loop_dft 0.3 14.80 0.8 14.72
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dft_grid_con 0.1 3.03 0.2 3.33
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dft_xcrhf 0.1 4.28 0.2 4.42
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dft_getval 0.0 1.60 0.1 2.25
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funct2 dst 0.0 0.00 0.0 0.00
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funct2 f2loop1 0.0 0.36 0.0 0.72
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funct2 f2loop2 0.0 0.36 0.0 0.78
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funct2 s+c 0.0 0.36 0.0 0.31
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funct2 cmf_2 0.0 0.36 0.0 0.12
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dft_mkdens 0.0 1.60 0.1 1.06
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dft_gga-fun 0.0 0.00 0.0 0.20
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dft_mkfock 0.0 1.07 0.0 0.69
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scf_loop_energy 0.0 0.18 0.0 0.18
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scf_loop_mkfock 0.0 0.00 0.0 0.02
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scf_loop_diis 0.0 1.78 0.1 2.17
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scf_loop_diag 0.0 0.89 0.1 1.59
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scf_loop_modump 0.0 0.00 0.0 0.00
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Scf_a_loop 0.0 0.53 0.0 0.69
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Ridft_a_scf 0.0 1.78 0.1 2.07
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a_scf_fanal 0.0 1.43 0.1 1.84
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------------------------------------------------------------------------
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total cpu-time : 2.27 seconds
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total wall-time : 5.17 seconds
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------------------------------------------------------------------------
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**** ridft : all done ****
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2015-05-04 13:55:31.045
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