[molpro-user] no convergence in SCF (HF or DFT)
Garold Murdachaew
murda at sissa.it
Tue May 9 17:18:19 BST 2006
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-01,2.315121E-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,-2.759348E-03,-8.900970E-03,-2.579378E-02,-6.623861E-02,-1.445927E-01,-2.440110E-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-02,8.026945E-02,-1.927231E-02,-3.160129E-01,-4.573162E-01,1.550841E-01,7.202872E-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,-1.231191E-04,-3.992085E-04,-1.171900E-03,-3.096141E-03,-7.171993E-03,-1.356621E-02,-1.643989E-02,4.107628E-03,6.693964E-02,1.028221E-01,-4.422945E-02,-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,-2.179490E-04,-7.474316E-04,-2.049271E-03,-5.885203E-03,-1.226885E-02,-2.683147E-02,-2.479261E-02,-5.984746E-03,1.557124E-01,1.436683E-01,8.374103E-03,-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,-4.615778E-04,-1.601064E-03,-4.330942E-03,-1.265434E-02,-2.586864E-02,-5.835428E-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-01,2.127100E-02,-1.690000E-03,-1.516000E-03,-2.420000E-04,2.300000E-05,-9.000000E-06;
c,1.16,-1.500000E-05,-1.310000E-04,-7.550000E-04,-3.359000E-03,-1.208100E-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,-8.100900E-02,-1.104090E-01,-7.173200E-02,1.879300E-01,5.646290E-01,4.070000E-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,-1.794480E-01,-2.095880E-01,-3.963300E-02,5.021300E-01,5.811110E-01,4.566600E-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,-5.047080E-01,-4.780560E-01,9.428920E-01,5.446990E-01,-8.327660E-01,-1.084160E-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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