[molpro-user] no convergence in SCF (HF or DFT)
Kirk Peterson
kipeters at wsu.edu
Wed May 10 17:18:58 BST 2006
Garold,
since you have specified nosym in the geometry block, the calculation
is run in C1 symmetry and
then there is no choice of occupations in the HF - just 42. You
could try AVDZ-PP on Xe and strip
out some functions from the AVTZ on Cu (i.e., delete the highest spd
ANOs and the g functions). Perhaps
one should also look at the orbitals and do some rotations after the
failed SCF. Another option of
course is the to use the Merge utility to combine your monomer orbitals.
just some thoughts,
-Kirk
On May 9, 2006, at 9:18 AM, Garold Murdachaew wrote:
> Dear molpro users,
>
> I am using molpro2002.6 to perform SCF (HF, followed by correlated
> calculations; also DFT PBE) calculations on the Xe-Cu_2 van der
> Waals complex using the AVTZ-PP and AVTZ basis sets, respectively,
> for Cu and Xe. Note that both monomers and the dimer are closed-
> shell. The SCF calculations on monomers succeed but the
> calculation on the dimer fails due to a lack of convergence;
> perhaps due to a wrong starting guess (atomic density guess not
> implemented for ECPs).
>
> I believe I know what the occupation is for these systems and have
> tried using the occ keyword in the PBE calculation but it appears
> to have no effect.
>
> Does anybody have suggestions in how to fix this? I am aware of
> the suggestion of using smaller basis sets for the starting guess
> but I do want to retain the ECP for Xe and there does not seem to
> be a a similar ECP with a much smaller valence basis set for this
> atom.
>
> Also, is it possible to force molpro to print out details of the
> state it finds (occ, etc.)? By default it jsut prints out the
> number of orbitals (in this case, 42) without giving details of the
> occupations in each symmetry.
>
> Thanks for the assistance.
>
> Best regards,
> Garold Murdachaew
>
>
>
>
> Primary working directories: /scratch/murda/
> MOLPRO_calcs_scratch/Cu2_Xe_basis_new_aTZ_aTZ_pp_3322_fc_pbe_00deg_occ
> Secondary working directories: /scratch/murda/
> MOLPRO_calcs_scratch/Cu2_Xe_basis_new_aTZ_aTZ_pp_3322_fc_pbe_00deg_occ
>
> blaslib=acml
> mxmblk= 72 mxmbln= 72 ncache= 15552 mindgm= 16 mindgv= 24
> mindgc= 8 mindgl= 4 mindgr= 3 noblas=0 nroll=3 minvec=7
> default implementation of scratch files=df
>
> Including file /u/cm/murda/lib_molpro/molpro-Linux-x86_64-
> i8-2002.6/molproi.rc
>
> >
> !$Revision: 2002.6 $
> >proc runscf
> >
> >proc rundft
> >
> >proc runmp2
> >
> >proc runmp3
> >
> >proc runmp4
> >
> >proc runmp4sdq
> >
> >proc runccsd
> >
> >proc runccsdt
> >
> >proc runbccd
> >
> >proc runbccdt
> >
> >proc runqcisd
> >
> >proc runqcisdt
> >
> >proc runuccsd
> >
> >proc runuccsdt
> >
> >proc runcas
> >
> >proc runmrpt
> >
> >proc runcaspt2
> >
> >proc runcaspt3
> >
> >proc runmrci
> >
> >proc runacpf
> >
> >proc runmr
> >
> >proc caspt2
> >
> >proc caspt3
> >
> >proc optscf
> >
> >proc optdft
> >
> >proc optmp2
> >
> >proc optcas
> >
> >proc freqscf
> >
> >proc freqdft
> >
> >proc freqmp2
> >
> >proc freqcas
> >
> >proc saveresults
> >
> >proc saveccsd
> >
> >proc savex
> >
> >proc printresults
> >
> ***,Cu2_Xe
> memory,260,M
>
> GTHRESH, oneint=1.d-12, energy=1.d-10, step=1.d-5, twoint=1.d-12,
> prefac=1.d-13
> GTHRESH, coeff=1.0d-4, zero=1.0d-12
>
> rCu2=2.2197 ANG
>
> geomtyp=xyz
> geometry={nosymmetry,
>
> 4
> !no. of atoms
>
> !Geometry from geo.d follows.
> R= 4.7000 THETA= 0.0000
> Xe, 0.0000000E+00, 0.0000000E+00, 0.4700000E+01
> BE, 0.0000000E+00, 0.0000000E+00, 0.2350000E+01
> Cu1, 0.0000000E+00, 0.0000000E+00,-0.1109850E+01
> Cu2, 0.0000000E+00, 0.0000000E+00, 0.1109850E+01
> }
>
> !the geometry from geo.d will appear above the '}'
>
> BASIS
>
> !
>
> !
> !
> N.B. Balabanov and K.A. Peterson, J. Chem. Phys. 123, 064107 (2005)
> ! Nonrelativistic correlation consistent
> polarized Valence Triple-? Basis Set for Cu, with Augmenting Functions
>
> ! aug-cc-pVTZ
>
> !
> s,Cu,5.430321E+06,8.131665E+05,1.850544E+05,5.241466E+04,1.709868E
> +04,6.171994E+03,2.406481E+03,9.972584E+02,4.339289E+02,1.962869E
> +02,9.104280E+01,4.138425E+01,1.993278E+01,9.581891E+00,4.234516E
> +00,1.985814E+00,8.670830E-01,1.813390E-01,8.365700E-02,3.626700E-02;
> c,
> 1.20,7.801026E-06,6.065666E-05,3.188964E-04,1.344687E-03,4.869050E-03,
> 1.561013E-02,4.452077E-02,1.103111E-01,2.220342E-01,3.133739E-01,2.315
> 121E-01,7.640920E-02,1.103818E-01,1.094372E-01,1.836311E-02,-6.043084E
> -04,5.092245E-05,-5.540730E-05,3.969482E-05,-1.269538E-05;
> c,
> 1.20,-4.404706E-06,-3.424801E-05,-1.801238E-04,-7.600455E-04,-2.759348
> E-03,-8.900970E-03,-2.579378E-02,-6.623861E-02,-1.445927E-01,-2.440110
> E-01,-2.504837E-01,2.852577E-02,5.115874E-01,4.928061E-01,8.788437E-02
> ,-5.820281E-03,2.013508E-04,-5.182553E-04,3.731503E-04,-1.193171E-04;
> c,
> 1.20,9.704682E-07,7.549245E-06,3.968892E-05,1.677200E-04,6.095101E-04,
> 1.978846E-03,5.798049E-03,1.534158E-02,3.540484E-02,6.702098E-02,8.026
> 945E-02,-1.927231E-02,-3.160129E-01,-4.573162E-01,1.550841E-01,7.20287
> 2E-01,3.885122E-01,1.924326E-02,-7.103807E-03,3.272906E-03;
> c,
> 1.20,-1.959354E-07,-1.523472E-06,-8.014808E-06,-3.383992E-05,-1.231191
> E-04,-3.992085E-04,-1.171900E-03,-3.096141E-03,-7.171993E-03,-1.356621
> E-02,-1.643989E-02,4.107628E-03,6.693964E-02,1.028221E-01,-4.422945E-0
> 2,-2.031191E-01,-2.230022E-01,2.517975E-01,5.650091E-01,3.247243E-01;
> c,
> 1.20,-3.532229E-07,-2.798812E-06,-1.432517E-05,-6.270946E-05,-2.179490
> E-04,-7.474316E-04,-2.049271E-03,-5.885203E-03,-1.226885E-02,-2.683147
> E-02,-2.479261E-02,-5.984746E-03,1.557124E-01,1.436683E-01,8.374103E-0
> 3,-7.460711E-01,1.244367E-01,1.510110E+00,-3.477122E-01,-9.774169E-01;
> c,
> 1.20,-7.508267E-07,-5.972018E-06,-3.039682E-05,-1.340405E-04,-4.615778
> E-04,-1.601064E-03,-4.330942E-03,-1.265434E-02,-2.586864E-02,-5.835428
> E-02,-5.132322E-02,-1.908953E-02,3.586116E-01,3.885818E-01,-3.057106E-
> 01,-2.069896E+00,2.431774E+00,-2.121974E-02,-1.820251E+00,1.434585E
> +00;
> c,20.20,1.000000E+00;
> s,Cu,1.572000E-02;
> c,1.1,1.000000E+00;
>
> !
> p,Cu,2.276057E+04,5.387679E+03,1.749945E+03,6.696653E+02,2.841948E
> +02,1.296077E+02,6.225415E+01,3.092964E+01,1.575827E+01,8.094211E
> +00,4.046921E+00,1.967869E
> +00,9.252950E-01,3.529920E-01,1.273070E-01,4.435600E-02;
> c,
> 1.16,4.000000E-05,3.610000E-04,2.083000E-03,9.197000E-03,3.266000E-02,
> 9.379500E-02,2.082740E-01,3.339930E-01,3.324930E-01,1.547280E-01,2.127
> 100E-02,-1.690000E-03,-1.516000E-03,-2.420000E-04,2.300000E-05,-9.0000
> 00E-06;
> c,
> 1.16,-1.500000E-05,-1.310000E-04,-7.550000E-04,-3.359000E-03,-1.208100
> E-02,-3.570300E-02,-8.250200E-02,-1.398900E-01,-1.407290E-01,3.876600E
> -02,3.426950E-01,4.523100E-01,2.770540E-01,4.388500E-02,-2.802000E-03,
> 1.152000E-03;
> c,
> 1.16,3.000000E-06,2.500000E-05,1.470000E-04,6.560000E-04,2.351000E-03,
> 7.004000E-03,1.613100E-02,2.777000E-02,2.756700E-02,-1.011500E-02,-8.1
> 00900E-02,-1.104090E-01,-7.173200E-02,1.879300E-01,5.646290E-01,4.0700
> 00E-01;
> c,
> 1.16,5.000000E-06,4.900000E-05,2.780000E-04,1.253000E-03,4.447000E-03,
> 1.337000E-02,3.046900E-02,5.344700E-02,5.263900E-02,-1.688100E-02,-1.7
> 94480E-01,-2.095880E-01,-3.963300E-02,5.021300E-01,5.811110E-01,4.5666
> 00E-02;
> c,
> 1.16,1.100000E-05,9.600000E-05,5.900000E-04,2.484000E-03,9.463000E-03,
> 2.645300E-02,6.568900E-02,1.027320E-01,1.370410E-01,-7.096100E-02,-5.0
> 47080E-01,-4.780560E-01,9.428920E-01,5.446990E-01,-8.327660E-01,-1.084
> 160E-01;
> c,16.16,1.000000E+00;
> p,Cu,1.545000E-02;
> c,1.1,1.000000E+00;
>
> !
> d,Cu,1.738970E+02,5.188690E+01,1.934190E+01,7.975720E+00,3.398230E
> +00,1.409320E+00,5.488580E-01,1.901990E-01;
> c,
> 1.8,2.700000E-03,2.090900E-02,8.440800E-02,2.139990E-01,3.359800E-01,3
> .573010E-01,2.645780E-01,1.039720E-01;
> c,
> 1.8,-3.363000E-03,-2.607900E-02,-1.082310E-01,-2.822170E-01,-3.471900E
> -01,2.671100E-02,4.920470E-01,4.384220E-01;
> c,
> 1.8,4.133000E-03,3.308500E-02,1.383360E-01,3.901660E-01,1.698420E-01,-
> 6.830180E-01,-2.657970E-01,8.380630E-01;
> c,8.8,1.000000E+00;
> d,Cu,6.591000E-02;
> c,1.1,1.000000E+00;
>
> !
> f,Cu,5.082100E+00,1.279700E+00;
> c,1.1,1.000000E+00;
> c,2.2,1.000000E+00;
> f,Cu,4.617200E-01;
> c,1.1,1.000000E+00;
>
> !
> g,Cu,3.483500E+00;
> c,1.1,1.000000E+00;
> g,Cu,1.459790E+00;
> c,1.1,1.000000E+00;
>
> !
>
> !
>
> !Xe aug-cc-pVTZ-PP
>
> !EMSL Basis Set Library
>
> !Generated Thu Apr 27 10:30:03 PDT 2006
>
> !
>
> ! * Descriptive Information about aug-cc-pVTZ-PP
>
> !EMSL Basis Set Library
>
> !Generated Thu Apr 27 10:30:03 PDT 2006
>
> !
>
> !Basis Set Library Information on: aug-cc-pVTZ-PP
>
> !
> ! aug-cc-pVTZ-
> PP small-core relativistic PP correlation consistent basis sets
> !
> ----------------------------------------------------------------------
> -
> !
> Core Name Primitives Contractions
> !Ga - As: 10
> [Ne] ECP10MDF (10s,11p,9d,1f) -> [5s,4p,3d,1f] + 1s,1p,1d,1
>
> !f
> !In - Xe: 28 [Ar
> +3d] ECP28MDF (12s,11p,9d,1f) -> [5s,4p,3d,1f] + 1s,1p,1d,1
>
> !f
> !Tl - Rn: 60 [Kr
> +4d3f] ECP60MDF (12s,11p,8d,1f) -> [5s,4p,3d,1f] + 1s,1p,1d,1
>
> !f
>
> !
>
> !Exponents from:
>
> ! Ga-As,In-Sb, Tl-Bi:
>
> ! K.A. Peterson, J. Chem. Phys., in press (2003).
>
> ! Se-Kr, Te-Xe, Po-Rn:
> ! K.A. Peterson, D. Figgen,
> E. Goll, H. Stoll, and M. Dolg, J. Chem. Phys., in press (2003).
>
> ! Cu, Zn, Pd, Ag, Au, Hg:
>
> ! K.A. Peterson, to be published
>
> !
>
> !PP parameters from:
>
> ! Tl:
> ! B. Metz, M.
> Schweizer, H. Stoll, M. Dolg, W. Liu, Theor. Chem. Acc. 104, 22
> (2000).
>
> ! Ga-As, In-Sb, Pb-Bi:
> !
> B. Metz, H. Stoll, M. Dolg, J. Chem. Phys. 113, 2563 (2000).
>
> ! Se--Kr, Te-Xe, Po-Rn:
> ! K.A. Peterson, D. Figgen,
> E. Goll, H. Stoll, and M. Dolg, J. Chem. Phys., in press (2003).
>
> ! Cu, Zn, Pd, Ag, Au, Hg:
>
> ! D. Figgen, H. Stoll, and M. Dolg, to be published.
>
> !
> !
> XENON (12s,11p,9d,1f) -> [5s,4p,3d,1f] matched with Stut
>
> ! XENON Diffuse (1s,1p,1d,1f)
> s,XE,0.645640000E+04,0.974061000E+03,0.214429000E+03,0.313308000E
> +02,0.196130000E+02,0.888609000E+01,0.232508000E+01,0.118422000E
> +01,0.426854000E+00,0.201645000E+00,0.921780000E-01,0.114300000E
> +00,0.476000000E-01
> c,1.11, 0.250000000E-03, 0.163000000E-02,
> 0.473300000E-02,-0.336990000E-01, 0.243931000E+00,-0.764653000E+00,
> 0.900794000E+00, 0.441513000E+00, 0.214160000E-01,-0.308800000E-02,
> 0.851000000E-03
> c,1.11,-0.130000000E-03,-0.885000000E-03,-0.235800000E-02,
> 0.729100000E-02,-0.926390000E-01, 0.353795000E+00,-0.615830000E
> +00,-0.413060000E+00, 0.579334000E+00, 0.625462000E+00, 0.142337000E
> +00
> c,9.9, 0.100000000E+01
> c,10.10, 0.100000000E+01
> c,12.12, 0.100000000E+01
> c,13.13, 0.100000000E+01
> p,XE,0.191170000E+03,0.225178000E+02,0.100604000E+02,0.555762000E
> +01,0.269625000E+01,0.130764000E+01,0.530675000E+00,0.222461000E
> +00,0.868810000E-01,0.695300000E+00,0.113500000E+00,0.420000000E-01
> c,1.9, 0.765000000E-03, 0.369520000E-01,-0.280688000E+00,
> 0.142717000E+00, 0.635654000E+00, 0.393257000E+00,
> 0.410560000E-01,-0.225100000E-02, 0.774000000E-03
> c,1.9,-0.329000000E-03,-0.127810000E-01, 0.108274000E
> +00,-0.720510000E-01,-0.284580000E+00,-0.185205000E+00, 0.358336000E
> +00, 0.588394000E+00, 0.257245000E+00
> c,10.10, 0.100000000E+01
> c,11.11, 0.100000000E+01
> c,12.12, 0.100000000E+01
> d,XE,0.142971000E+03,0.413057000E+02,0.109222000E+02,0.682408000E
> +01,0.366696000E+01,0.198289000E+01,0.105399000E+01,0.529903000E
> +00,0.219200000E+00,0.917000000E-01
> c,1.9, 0.736000000E-03, 0.537200000E-02,-0.288270000E-01,
> 0.119910000E+00, 0.332464000E+00, 0.389209000E+00, 0.248359000E+00,
> 0.776110000E-01, 0.736600000E-02
> c,8.8, 0.100000000E+01
> c,9.9, 0.100000000E+01
> c,10.10, 0.100000000E+01
> f,XE,0.477900000E+00,0.228700000E+00
> c,1.1, 0.100000000E+01
> c,2.2, 0.100000000E+01
>
> !
>
> ! Effective Core Potentials
>
> ! -------------------------
> ECP,xe,28,4;
>
> 1;
> ! G POTENTIAL
> 2, 1.00000000,.000000000;
>
> 3;
> ! S-G POTENTIAL
> 2, 40.0051840,49.9979620;
> 2, 17.8122140,281.013303;
> 2, 9.30415000,61.5382550;
>
> 4;
> ! P-G POTENTIAL
> 2, 15.7017720,67.4391420;
> 2, 15.2586080,134.874711;
> 2, 9.29218400,14.6633000;
> 2, 8.55900300,29.3547300;
>
> 6;
> ! D-G POTENTIAL
> 2, 15.1856000,35.4369080;
> 2, 14.2845000,53.1957720;
> 2, 7.12188900,9.04623200;
> 2, 6.99196300,13.2236810;
> 2,0.623946000,.084853000;
> 2,0.647284000,.044155000;
>
> 4;
> ! F-G POTENTIAL
> 2, 20.8815570,-23.089295;
> 2, 20.7834430,-30.074475;
> 2, 5.25338900,-.28822700;
> 2, 5.36118800,-.38692400;
>
> !
>
> !
> !
> Begin mid-bond function (here, located on BE)--use rafal set
>
> !
> S,BE,0.9,0.3,0.1;
> P,BE,0.9,0.3,0.1;
> D,BE,0.6,0.2;
> F,BE,0.6,0.2;
>
> !End mid-bond function
>
> !
>
> !
> END
>
>
> !INT
>
>
> !The DUMMY site info. comes in after this
>
> !Dummy site for the dimer
> DUMMY, Be
>
> !The DUMMY site info. comes in before this
>
> ks,pbe
> occ,21,9,9,3
>
> Variables initialized (306), CPU time= 0.00 sec
> Default parameters read. Elapsed time= 0.01 sec
> Checking input...
> Passed
> 1
>
>
> *** PROGRAM SYSTEM
> MOLPRO ***
> Copyright, University College Cardiff
> Consultants Limited, 2004
>
> Version 2002.6 linked 3 Feb
> 2006 15:22:39
>
>
>
> **********************************************************************
> ************************************************************
> LABEL * CU2_XE
> Linux-2.6.11.12-opteron-gm12/a038(x86_64) 64 bit
> version DATE: 9-May-06
> TIME: 12:04:35
>
> **********************************************************************
> ************************************************************
>
> Installed patches: altix_reshape amd64_ifc_i8_blas4a ampr
> blas_mkl_ia32 cardiff_driver cidps_orthp
> ciexit cioccsym citation compress
> config_pathscale configure_xeon
> darwin_conf defbas_update dft_orbital_hi
> doc_module1 enest_dummy erel_variables
> fujitsu_conf fujitsu-ssl2 ga_conflict2 hpux1131
> ia64root_check lapack_init
> largefiles lsint merge_orbdom mkl60 mkl61 modelopt
> molden_orbital_normalization mpputil
> mxm_fujitsu natorb nec_parse opteron2
> opteron6 opteron_conf opteron_parse2
> parse_i686_i4_compat parse_ia64 parse_x86_64_i4
> patcher_printf pathf90 pbs_nodelist
> pname_intsize posinp project_dav
> prop_qm pseudo_libmol2 readop_multipole_nps
> rpm_key sse2 sun_forte8
> sx_updates updui_trap_overflow wrapper_makefile
>
> Modules: doc
>
> **********************************************************************
> ************************************************************
>
> THRESHOLDS:
>
> ZERO = 1.00D-12 ONEINT = 1.00D-12 TWOINT = 1.00D-12
> PREFAC = 1.00D-13 LOCALI = 1.00D-09 EORDER = 1.00D-04
> ENERGY = 1.00D-10 GRADIENT= 1.00D-02 STEP = 1.00D-05
> ORBITAL = 1.00D-05 CIVEC = 1.00D-05 COEFF = 1.00D-04
> PRINTCI = 5.00D-02 PUNCHCI = 9.90D+01 OPTGRAD = 3.00D-04
> OPTENERG= 1.00D-06 OPTSTEP = 3.00D-04 THRGRAD = 1.00D-09
> COMPRESS= 1.00D-11 VARMIN = 1.00D-07
>
>
> THRESHOLDS:
>
> ZERO = 1.00D-12 ONEINT = 1.00D-12 TWOINT = 1.00D-12
> PREFAC = 1.00D-13 LOCALI = 1.00D-09 EORDER = 1.00D-04
> ENERGY = 1.00D-10 GRADIENT= 1.00D-02 STEP = 1.00D-05
> ORBITAL = 1.00D-05 CIVEC = 1.00D-05 COEFF = 1.00D-04
> PRINTCI = 5.00D-02 PUNCHCI = 9.90D+01 OPTGRAD = 3.00D-04
> OPTENERG= 1.00D-06 OPTSTEP = 3.00D-04 THRGRAD = 1.00D-09
> COMPRESS= 1.00D-11 VARMIN = 1.00D-07
>
> SETTING RCU2 = 2.21970000 ANG
> SETTING GEOMTYP = XYZ
>
> Variable memory set to 260000000 words, buffer space 230000 words
>
>
> Dummy atoms: BE
>
>
> Using spherical harmonics
>
>
> 1PROGRAM * SEWARD (Integral evaluation for generally contracted
> gaussian basis sets) Author: Roland Lindh, 1990
>
> Geometry written to block 1 of record 700
>
>
> Point group C1
>
>
>
> ATOMIC COORDINATES
>
> NR ATOM CHARGE X Y Z
>
> 1 XE 26.00 0.000000000 0.000000000 8.881712146
> 2 BE 0.00 0.000000000 0.000000000 4.440856073
> 3 CU1 29.00 0.000000000 0.000000000 -2.097312388
> 4 CU2 29.00 0.000000000 0.000000000 2.097312388
>
> Bond lengths in Bohr (Angstrom)
>
> 1--2 4.440856073 1--4 6.784399758 2--4 2.343543685 3--4
> 4.194624777
> (2.350000000) (3.590150000) (1.240150000)
> (2.219700000)
>
> Bond angles
>
> 1--2--4 180.00000000 1--4--2 0.00000000 1--4--3
> 179.99999852 2--1--4 0.00000000
>
> 2--4--3 180.00000000
>
> NUCLEAR CHARGE: 84
> NUMBER OF PRIMITIVE AOS: 545
> NUMBER OF SYMMETRY AOS: 461
> NUMBER OF CONTRACTIONS: 277 ( 277A )
> NUMBER OF CORE ORBITALS: 27 ( 27A )
> NUMBER OF VALENCE ORBITALS: 16 ( 16A )
>
>
> NUCLEAR REPULSION ENERGY 380.30842122
>
> EXTRA SYMMETRY OF AOS IN SYMMETRY 1: 1 1 1 1 1 1 2 3 1 2 3 1 2
> 3 1 2 3 1 2 3 1 1 4 2 5 3 1 4 2 5 3 1 4 2 5 3 1 4 2 5
> 3 2 3 1 6 4 7 5 2 3 1 6 4
> 7 5 1 1 1 2 3 1 2 3 1 2 3 1 1 4 2 5 3 1 4 2 5 3 2 3 1
> 6 4 7 5 2 3 1 6 4 7 5 1 1
> 1 1 1 1 1 1 2 3 1 2 3 1 2 3 1 2 3 1 2 3 1 2 3 1 2 3 1
> 1 4 2 5 3 1 4 2 5 3 1 4 2
> 5 3 1 4 2 5 3 1 4 2 5 3 2 3 1 6 4 7 5 2 3 1 6 4 7 5 2
> 3 1 6 4 7 5 1 4 2 8 3 5 9
> 6 7 1 4 2 8 3 5 9 6 7 1 1 1 1 1 1 1 1 2 3 1 2 3 1 2 3
> 1 2 3 1 2 3 1 2 3 1 2 3 1
> 1 4 2 5 3 1 4 2 5 3 1 4 2 5 3 1 4 2 5 3 1 4 2 5 3 2 3
> 1 6 4 7 5 2 3 1 6 4 7 5 2
> 3 1 6 4 7 5 1 4 2 8 3 5 9 6 7 1 4 2 8 3 5 9 6 7
>
> Eigenvalues of metric
>
> 1 0.990E-05 0.282E-04 0.363E-04 0.848E-04 0.153E-03
> 0.229E-03 0.229E-03 0.249E-03
>
>
> Contracted 2-electron integrals neglected if value below 1.0D-14
> AO integral compression algorithm 1 Integral accuracy 1.0D-14
>
> 1063.518 MB (compressed) written to integral file ( 14.8%)
>
>
> NUMBER OF SORTED TWO-ELECTRON INTEGRALS: 741259756. BUFFER
> LENGTH: 32768
> NUMBER OF SEGMENTS: 47 SEGMENT LENGTH: 15999984 RECORD
> LENGTH: 262144
>
> Memory used in sort: 16.29 MW
>
> SORT1 READ 896243036. AND WROTE 133546287. INTEGRALS IN 787
> RECORDS. CPU TIME: 14.37 SEC, REAL TIME: 326.63 SEC
> SORT2 READ 133546287. AND WROTE 741259756. INTEGRALS IN 4057
> RECORDS. CPU TIME: 15.43 SEC, REAL TIME: 492.96 SEC
>
> FILE SIZES: FILE 1: 1069.8 MBYTE, FILE 4: 1650.5 MBYTE,
> TOTAL: 2720.3 MBYTE
>
> OPERATOR DM FOR CENTER 0 COORDINATES: 0.000000
> 0.000000 0.000000
>
>
>
> **********************************************************************
> ************************************************************
> DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
> 1 20 792.27 600 500
> 700 960 900 950 970 1000 1100 1400
> BASINP VAR GEOM
> ABASIS SYMINP ZMAT AOBASIS BASIS S T
> 1410 1420 1200
> 1210 1080 1600 129 1650 1300 1700
> V ECP
> H0 H01 AOSYM SMH P2S MOLCAS ERIS OPER
>
> PROGRAMS * TOTAL INT
> CPU TIMES * 329.65 329.60
> REAL TIME * 1231.00 SEC
> DISK USED * 2.72 GB
>
> **********************************************************************
> ************************************************************
> Functional: PBE(Automatically generated
> PBE) Gradient terms: 1
>
> Functional: PBE Factor: 1.0000
>
> Generate new grid on record 1800.2
> 442896 words reserved for DFT integration
>
> PROGRAM * RKS-SCF (Restricted closed shell Kohn-Sham) Authors:
> W. Meyer, H.-J. Werner, P.J. Knowles, 1993
>
> NUMBER OF ELECTRONS: 42+ 42-
> CONVERGENCE THRESHOLDS: 1.00E-06 (Density) 1.00E-11 (Energy)
> MAX. NUMBER OF ITERATIONS: 60
> INTERPOLATION TYPE: DIIS
> INTERPOLATION STEPS: 2 (START) 1 (STEP)
> LEVEL SHIFTS: 0.00 (CLOSED) 0.00 (OPEN)
>
>
>
>
>
> Atomic density guess not implemented for ECPs
>
> Molecular orbital dump at record 2100.2
>
> ITERATION DDIFF GRAD ENERGY 2-
> EL.EN. DIPOLE MOMENTS DIIS
> 1 0.000D+00 0.000D+00 -2913.93784548
> 6792.016106 0.000000 0.000000 135.763470 0
> 2 0.000D+00 0.215D+00 -3165.04370277
> 3761.448657 0.000000 0.000000 ********** 0
> 3 0.475D+01 0.737D-01 -2791.13856108
> 6802.582630 0.000000 0.000000 176.109548 1
> 4 0.550D+01 0.349D+00 -2871.94136316
> 6582.913427 0.000000 0.000000 182.717496 2
> 5 0.803D+00 0.312D+00 -2877.64814140
> 6564.003882 0.000000 0.000000 182.605994 3
> 6 0.122D+00 0.310D+00 -2878.41682866
> 6561.257165 0.000000 0.000000 182.686897 4
> 7 0.336D-01 0.310D+00 -2878.40354920
> 6561.402906 0.000000 0.000000 182.677328 5
> 8 0.351D-02 0.310D+00 -2879.10086766
> 6558.957649 0.000000 0.000000 182.730032 6
> 9 0.245D-01 0.310D+00 -2936.92480997
> 6420.190919 0.000004 -0.000003 196.236497 7
> 10 0.307D+00 0.276D+00 -2938.84491889
> 6408.119778 0.000006 -0.000004 194.666245 8
> 11 0.160D+00 0.280D+00 -2891.26958292
> 6518.885552 0.000027 -0.000016 182.420613 9
> 12 0.216D+00 0.305D+00 -2436.15345368
> 3371.050557 -0.000068 0.000044 ********** 9
> 13 0.512D+01 0.118D+00 -2942.53825067
> 6462.191440 -0.000135 0.000084 215.710755 9
> 14 0.730D+01 0.235D+00 -2963.42384958
> 6388.053629 0.000017 -0.000010 214.280932 9
> 15 0.851D+00 0.228D+00 -2938.22869070
> 6456.911480 -0.000020 0.000012 206.424969 9
> 16 0.459D+00 0.247D+00 -2939.43830910
> 6452.474849 -0.000014 0.000008 206.430410 9
> 17 0.691D-01 0.248D+00 -2939.56421789
> 6451.960100 -0.000013 0.000008 206.444445 9
> 18 0.101D-01 0.248D+00 -2939.89449479
> 6451.358414 -0.000021 0.000012 206.395586 9
> 19 0.128D-01 0.247D+00 -2942.97049264
> 6438.795237 0.000085 -0.000054 206.524790 9
> 20 0.126D+00 0.247D+00 -2941.98446458
> 6442.780948 0.000011 -0.000005 206.527968 9
> 21 0.521D-01 0.247D+00 -2942.89613733
> 6438.558029 0.000508 -0.000354 206.362295 9
> 22 0.871D-01 0.248D+00 -2945.37516507
> 5366.344988 0.001161 -0.000547 207.636158 9
> 23 0.304D+03 0.110D+00 -2954.28514867
> 5268.266857 -0.003003 0.002893 218.347848 9
> 24 0.770D+02 0.396D-01 -2955.53616016
> 5221.772286 -0.009581 0.008456 208.293426 9
> 25 0.134D+03 0.228D-01 -2956.12059512
> 5239.058084 0.000701 0.005555 210.966220 9
> 26 0.144D+02 0.113D-01 -2955.71115166
> 5174.790625 -0.005226 0.004995 216.732435 9
> 27 0.139D+02 0.986D-02 -2955.12147326
> 5167.291313 -0.011344 0.010413 216.690743 9
> 28 0.866D+01 0.165D-01 -2955.31311059
> 5191.658502 -0.000760 0.003578 216.965038 9
> 29 0.954D+01 0.182D-01 -2953.57392891
> 5217.545656 -0.000309 0.001163 220.450897 9
> 30 0.230D+01 0.305D-01 -2952.53511849
> 5217.765254 0.005490 -0.003936 221.362714 9
> 31 0.306D+01 0.352D-01 -2952.57166371
> 5222.165064 0.005958 -0.004195 221.463006 9
> 32 0.141D+01 0.350D-01 -2952.58677944
> 5221.297440 0.005225 -0.003580 221.493474 9
> 33 0.551D+00 0.350D-01 -2952.67273111
> 5224.484160 0.004004 -0.001888 221.475167 9
> 34 0.107D+01 0.346D-01 -2952.67453721
> 5170.314397 -0.006125 0.001980 219.163901 9
> 35 0.155D+02 0.364D-01 -2953.91566409
> 5168.557433 -0.006194 -0.004006 211.248176 9
> 36 0.154D+02 0.197D-01 -2954.02185351
> 5158.200132 -0.042062 -0.045782 211.716612 9
> 37 0.225D+01 0.181D-01 -2954.12062829
> 5148.366634 -0.201971 -0.176453 212.104836 9
> 38 0.196D+01 0.160D-01 -2953.13390148
> 5071.271681 -0.358559 -0.324903 215.704820 9
> 39 0.529D+02 0.194D-01 -2949.46479578
> 5009.407648 -0.193189 -0.138927 220.898396 9
> 40 0.141D+03 0.300D-01 -2949.53505751
> 5011.285178 -0.210548 -0.173077 220.741593 9
>
>
> ?APPARENTLY NO CONVERGENCE, EXIT AFTER THREE FURTHER ITERATIONS
>
>
> 41 0.221D+02 0.309D-01 -2949.46946312
> 5012.200130 -0.235042 -0.146084 221.009455 9
> 42 0.112D+02 0.307D-01 -2949.49998860
> 5012.570415 -0.203475 -0.168665 220.963360 9
> 43 0.268D+01 0.303D-01 -2947.73055090
> 4943.514293 -0.128345 -0.112104 220.010518 0
>
> Final occupancy: 42
>
> !RKS STATE 1.1 ENERGY -2947.73055090
> Nuclear energy 380.30842122
> One-electron energy -5639.37408194
> Two-electron energy 2471.75714673
> Density functional -160.42203691
> PBE=-160.42203691
> Virial quotient -0.78908600
> !RKS STATE 1.1 DIPOLE MOMENTS: -0.12834469 -0.11210392
> 220.01051790
>
>
>
> **********************************************************************
> ************************************************************
> DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
> 1 21 793.15 600 500
> 700 960 900 950 970 1000 1100 1400
> BASINP VAR GEOM
> ABASIS SYMINP ZMAT AOBASIS BASIS S T
> 1410 1420 1200
> 1210 1080 1600 129 1650 1300 1700
> V ECP
> H0 H01 AOSYM SMH P2S MOLCAS ERIS OPER
> 1800
> GRID
>
> 2 4 1.87 700 1000 1800
> 2100
> GEOM BASIS
> GRID RHF
>
> PROGRAMS * TOTAL KS-SCF INT
> CPU TIMES * 1331.90 1002.25 329.60
> REAL TIME * 2337.14 SEC
> DISK USED * 2.72 GB
>
> **********************************************************************
> ************************************************************
>
> KS-SCF
> -2947.73055090
>
> **********************************************************************
> ************************************************************
> Variable memory released
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