Contents
H2O : aTZ ISA : Partial Output
CamCASP version 5.7.00 Fri 30 Aug 2013 17:25:15 BST
by
Alston J. Misquitta and Anthony J. Stone
with contributions from
Robert Bukowski, Wojciech Cencek
and the authors of
GAMESS(US) and GEM91
Starting on 05-09-2013 at 10:30:19.714
================================================================
Compiled on Aug 17 2013 at 22:47:20
Compiler : gfortran
Version : unknown
VCS BASE repository version:
22514
Working directory:
/Users/alston/projects/ISA/work/H2O/H2O_aTZ/stockholder
Running on: maigret.home
================================================================
...
...
MOLECULE H2O at 0.0 0.0 0.0
Charge 0
Echo No
! IP 0.4638 a.u.
IP 0.00 a.u.
Hessian format SAPT2006
MO-file vectA.data Format BINARY
Basis Main
Spherical
Units Bohr
Format GAMESS
O 8.0 0.00000000 0.00000000 0.00000000 TYPE O
H1 1.0 -1.45365196 0.00000000 -1.12168732 TYPE H
H2 1.0 1.45365196 0.00000000 -1.12168732 TYPE H
End
Basis Aux
! Cartesian
Spherical
Units Bohr
Format TURBOMOLE
O 8.0 0.00000000 0.00000000 0.00000000 TYPE O
LIMITING basis on this site upto G symmetry
H1 1.0 -1.45365196 0.00000000 -1.12168732 TYPE H
LIMITING basis on this site upto G symmetry
Minimum s-exponent is 0.200000
H2 1.0 1.45365196 0.00000000 -1.12168732 TYPE H
LIMITING basis on this site upto G symmetry
Minimum s-exponent is 0.200000
End
END
WARNING code 1 passed by normalize_axis
called by rotation_matrix_quaternion at line 112
WARNING code 1 passed by rotation_matrix
called by rotate_molecule at line 1260
WARNING code 1 passed by rotate_molecule
called by update_molecular_geometry at line 1567
WARNING code 1 passed by normalize_axis
called by rotation_matrix_quaternion at line 112
WARNING code 1 passed by rotation_matrix
called by rotate_molecular_orbitals at line 1650
============================================================
Summary for H2O
1 O 8.00 0.0000 0.0000 0.0000
2 H1 1.00 -1.4537 0.0000 -1.1217
3 H2 1.00 1.4537 0.0000 -1.1217
Molecular charge = 0
Molecular IP = 0.000000 a.u.
Number of molecular orbitals = 92
Occupied orbitals = 5
Virtual orbitals = 87
Main basis: Size = 92
Shells = 32
Type = MC
Atoms = 3
Sites(Main) = 3
Site Types = 2
GTOs = Spherical
Aux basis: Size = 207
Shells = 65
Type = MC
Sites(Aux) = 3
GTOs = Spherical
Initialized stockholder atoms = T
MO-file : vectA.data Type BINARY
============================================================
SET QUAD
Type Gauss-Legendre
Beta 0.5
END
Finished reading in QUADRATURE block
BEGIN GRID
Molecule H2O
Angular 200
Radial 40
END
Subroutine construct_molecular_integration_grid enter
Using 40-point Euler-MacLaurin radial quadrature
Using 230-point Lebedev quadrature
Becke smoothing parameter = 3
Subroutine construct_molecular_integration_grid exit
...
...
BEGIN DF
Molecule H2O
Type RHO
Eta = 0.0
Lambda = 0.0
Gamma = 0.0
Print only normalization constraints
END
Subroutine lineq_lu_iter enter
Normalization tests for fitted density of H2O
\int \rho(r) dr = 9.99995
Differs from expected value of 10 by .00005
End of normalization tests
Begin Multipoles
Molecule H2O
DF Type RHO without constraints
Rank 4
End
Finished reading in the DIST_MOM block
Now for the calculations...
Total moments are computed w.r.t. the origin:
Origin : ( 0.0000, 0.0000, 0.0000) BOHR
Subroutine lineq_lu_iter enter
Total multipole moments w.r.t. centre: 0.0000 0.0000 0.0000
Order: 0
-9.999947
Order: 1
1.501943 0.000000 0.000000
Order: 2
-0.326574 -0.000000 -0.000000 -1.485891 -0.000000
Order: 3
-2.269383 0.000000 0.000000 4.965665 0.000000 0.000000
0.000000
Order: 4
4.821125 -0.000000 -0.000000 -6.666738 -0.000000 0.000000
-0.000000 -2.921536 -0.000000
! Multipole moments for H2O
! Based on DF-type : RHO
O 0.00000000 0.00000000 0.00000000 Type O Rank 4
-0.586849
0.019589 -0.000000 -0.000000
0.070480 0.000000 0.000000 0.457811 -0.000000
-0.198732 -0.000000 0.000000 0.287110 0.000000 -0.000000
0.000000
-0.017859 -0.000000 -0.000000 0.004056 -0.000000 0.000000
-0.000000 0.060617 0.000000
H1 -1.45365196 0.00000000 -1.12168732 Type H Rank 4
0.293451
-0.051350 -0.124809 0.000000
0.010166 -0.017308 0.000000 0.006891 0.000000
-0.022102 0.000272 0.000000 0.055578 -0.000000 0.067412
-0.000000
-0.000000 -0.000000 -0.000000 0.000000 0.000000 0.000000
-0.000000 -0.000000 0.000000
H2 1.45365196 0.00000000 -1.12168732 Type H Rank 4
0.293451
-0.051350 0.124809 -0.000000
0.010166 0.017308 0.000000 0.006891 0.000000
-0.022102 -0.000272 0.000000 0.055578 -0.000000 -0.067412
0.000000
-0.000000 0.000000 -0.000000 0.000000 -0.000000 -0.000000
-0.000000 -0.000000 0.000000
End of distributed moment module
BEGIN DF
Molecule H2O
Type RHO
Eta = 0.0
Lambda = 0.0
Gamma = 1e-4 DeltaZ = 0.9
Print only normalization constraints
END
Subroutine lineq_lu_iter enter
Normalization tests for fitted density of H2O
\int \rho(r) dr = 10.00033
Differs from expected value of 10 by .00033
End of normalization tests
Begin Multipoles
Molecule H2O
DF Type RHO with constraints
Rank 4
End
Finished reading in the DIST_MOM block
Now for the calculations...
Total moments are computed w.r.t. the origin:
Origin : ( 0.0000, 0.0000, 0.0000) BOHR
Subroutine lineq_lu_iter enter
Total multipole moments w.r.t. centre: 0.0000 0.0000 0.0000
Order: 0
-10.000331
Order: 1
1.500495 0.000000 0.000000
Order: 2
-0.321449 -0.000000 -0.000000 -1.470097 -0.000000
Order: 3
-2.236072 0.000000 0.000000 4.975374 0.000000 0.000000
0.000000
Order: 4
4.650279 -0.000000 -0.000000 -6.522732 -0.000000 0.000000
-0.000000 -2.971570 -0.000000
! Multipole moments for H2O
! Based on DF-type : RHO
O 0.00000000 0.00000000 0.00000000 Type O Rank 4
-0.006123
-0.429176 0.000000 -0.000000
0.178847 0.000000 0.000000 0.864145 -0.000000
0.001484 -0.000000 0.000000 -0.196099 0.000000 -0.000000
0.000000
-0.075654 0.000000 -0.000000 0.101729 -0.000000 0.000000
-0.000000 0.107357 0.000000
H1 -1.45365196 0.00000000 -1.12168732 Type H Rank 4
0.002896
-0.153603 -0.276067 0.000000
0.007614 -0.087384 0.000000 -0.037499 0.000000
0.007222 -0.045609 0.000000 0.002909 -0.000000 0.064238
-0.000000
-0.000000 0.000000 -0.000000 0.000000 0.000000 -0.000000
-0.000000 -0.000000 0.000000
H2 1.45365196 0.00000000 -1.12168732 Type H Rank 4
0.002896
-0.153603 0.276067 -0.000000
0.007614 0.087384 0.000000 -0.037499 0.000000
0.007222 0.045609 0.000000 0.002909 -0.000000 -0.064238
0.000000
0.000000 0.000000 -0.000000 -0.000000 -0.000000 0.000000
-0.000000 -0.000000 0.000000
End of distributed moment module
Begin Stockholder
Molecule H2O
DF = Drho
W-INIT = Drho-C
ISA-Algorithm DF+ISA Zeta = 0.1
Solver GELSS Condition = 1e-08
Convergence
Convergence-Type Q
EPS-Norm = 1.0e-10
EPS-Q = 1.0e-4
Max-Iter = 160
W-Damping = 0.0
W-Mix-Fraction = 0.0 Skip-Iterations = 20
End
Finished reading in the STOCKHOLDER:CONVERGENCE block.
W-TAILS
Func = 1
R1-Multiplier = 2.0
R2-Multiplier = 3.0
Fit-Type = 3
W-Tests
END
End
Finished reading in the STOCKHOLDER block.
Using ISA algorithm DF+ISA
Minimizing: ||\sum_a \rho^{a} - \rho|| + \zeta \sum_a ||\rho^{a} - \rho w^{a}/(\sum_{b} w^{b})||
using squared overlap norm. That is, this is the DF-ISA method.
w-initialization 3 : Using coeffs from Drho_c
BEGIN TEST SHAPE-FUNCTIONS: INITIALIZATION
Atomindx Label W0-norm W-Norm Charge Converged
=====================================================================
1 O 0.000000000 8.006123115 -0.006123115 n
2 H1 0.000000000 0.997104152 0.002895848 n
3 H2 0.000000000 0.997104152 0.002895848 n
=====================================================================
Residual charge = -0.000331420
====================================================
Begin Shape-function tests on Tails
DBG charges 0.43256067544047572 9.75706311980844565E-002 4.0704327133286720
Func(1) O 8 4.43331 2.59223 0.83995
DBG charges 0.15178128939863517 0.15950282469393665 0.88076499164161470
Func(1) H1 1 0.95159 2.67023 0.89127
DBG charges 0.15178128948634456 0.15950282467477694 0.88076499170827782
Func(1) H2 1 0.95159 2.67023 0.89127
End Shape-function tests on Tails
END TEST SHAPE-FUNCTIONS: INITIALIZATION
Stockholder iteration : 1
BEGIN TEST SHAPE-FUNCTIONS: ITERATION 1
Atomindx Label W0-norm W-Norm Charge Converged
=====================================================================
1 O 0.000000000 8.006123115 -0.006123115 n
2 H1 0.000000000 0.997104152 0.002895848 n
3 H2 0.000000000 0.997104152 0.002895848 n
=====================================================================
Residual charge = -0.000331420
====================================================
...
...
Stockholder iteration : 42
Stockholder shape function converged for atom 1
Stockholder shape function converged for atom 2
Stockholder shape function converged for atom 3
BEGIN TEST SHAPE-FUNCTIONS: ITERATION 42
Atomindx Label W0-norm W-Norm Charge Converged
=====================================================================
1 O 8.832287022 8.832375447 -0.832375447 Y
2 H1 0.584109275 0.584065163 0.415934837 Y
3 H2 0.584109275 0.584065163 0.415934837 Y
=====================================================================
Residual charge = -0.000505773
====================================================
Begin Shape-function tests on Tails
DBG charges 0.58167823483750092 0.11433777943602326 4.6345345577145718
Func(1) O 8 5.08737 2.53531 0.80348
DBG charges 7.05377547091736445E-002 0.27939326029175071 0.26691221267255499
Func(1) H1 1 0.25247 2.43997 0.74418
DBG charges 7.05377545559214697E-002 0.27939326040588119 0.26691221260713355
Func(1) H2 1 0.25247 2.43997 0.74418
End Shape-function tests on Tails
END TEST SHAPE-FUNCTIONS: ITERATION 42
Stockholder convergence on iteration : 42
BEGIN TEST SHAPE-FUNCTIONS: FINAL
Atomindx Label W0-norm W-Norm Charge Converged
=====================================================================
1 O 8.832375447 8.832375447 -0.832375447 Y
2 H1 0.584065163 0.584065163 0.415934837 Y
3 H2 0.584065163 0.584065163 0.415934837 Y
=====================================================================
Residual charge = -0.000505773
====================================================
Begin Shape-function tests on Tails
DBG charges 0.58172174180962266 0.11435555410603826 4.6340946419710063
Func(1) O 8 5.08696 2.53526 0.80344
DBG charges 7.05147073240496580E-002 0.27925554863961927 0.26697748731809778
Func(1) H1 1 0.25251 2.44017 0.74431
DBG charges 7.05147071650364665E-002 0.27925555336423818 0.26697748371368774
Func(1) H2 1 0.25251 2.44017 0.74431
End Shape-function tests on Tails
END TEST SHAPE-FUNCTIONS: FINAL
BEGIN SHAPE-FUNCTIONS
Atom 1 Name O atom in molecule H2O
type(FuncExpansion) :: Shape function (curr): O atom in molecule H2O
Norm :: 0.000000
Normalization constraint Lambda :: 0.000000
Repulsion constraint Eta :: 0.000000
Molecule :: H2O
Molecule Index :: 1
Which Basis :: shape
Tolerance: 0.000000
Indx Symm alpha ContCoeff D_k ContCoeff*D_k
1 281.60000000 48.99306166 2.66441851 130.53802051 *exp(- 281.60000*x*x) +
2 140.80000000 29.13144875 -0.41968796 -12.22611841 *exp(- 140.80000*x*x) +
3 70.40000000 17.32166306 4.37193957 75.72926413 *exp(- 70.40000*x*x) +
4 35.20000000 10.29952248 1.53282798 15.78739629 *exp(- 35.20000*x*x) +
5 17.60000000 6.12413271 1.74518850 10.68776595 *exp(- 17.60000*x*x) +
6 8.80000000 3.64143109 -0.53286740 -1.94039991 *exp(- 8.80000*x*x) +
7 4.40000000 2.16520788 0.24364377 0.52753942 *exp(- 4.40000*x*x) +
8 2.20000000 1.28744031 0.48931933 0.62996943 *exp(- 2.20000*x*x) +
9 1.10000000 0.76551659 0.86479995 0.66201871 *exp(- 1.10000*x*x) +
10 0.55000000 0.45517889 0.31286270 0.14240849 *exp(- 0.55000*x*x) +
11 0.27500000 0.27065099 0.05605062 0.01517016 *exp(- 0.27500*x*x) +
12 0.13750000 0.16093004 0.00421329 0.00067804 *exp(- 0.13750*x*x) +
=============================================================
Atom 2 Name H1 atom in molecule H2O
type(FuncExpansion) :: Shape function (curr): H1 atom in molecule H2O
Norm :: 0.000000
Normalization constraint Lambda :: 0.000000
Repulsion constraint Eta :: 0.000000
Molecule :: H2O
Molecule Index :: 1
Which Basis :: shape
Tolerance: 0.000000
Indx Symm alpha ContCoeff D_k ContCoeff*D_k
1 32.00000000 9.58898360 0.01498651 0.14370542 *exp(- 32.00000*x*x) +
2 17.60000000 6.12413271 -0.01955405 -0.11975163 *exp(- 17.60000*x*x) +
3 8.80000000 3.64143109 0.04500513 0.16388307 *exp(- 8.80000*x*x) +
4 4.40000000 2.16520788 -0.00690361 -0.01494775 *exp(- 4.40000*x*x) +
5 2.20000000 1.28744031 0.11277333 0.14518893 *exp(- 2.20000*x*x) +
6 1.10000000 0.76551659 0.02728875 0.02088999 *exp(- 1.10000*x*x) +
7 0.55000000 0.45517889 0.03053118 0.01389715 *exp(- 0.55000*x*x) +
8 0.27500000 0.27065099 0.00233478 0.00063191 *exp(- 0.27500*x*x) +
=============================================================
Atom 3 Name H2 atom in molecule H2O
type(FuncExpansion) :: Shape function (curr): H2 atom in molecule H2O
Norm :: 0.000000
Normalization constraint Lambda :: 0.000000
Repulsion constraint Eta :: 0.000000
Molecule :: H2O
Molecule Index :: 1
Which Basis :: shape
Tolerance: 0.000000
Indx Symm alpha ContCoeff D_k ContCoeff*D_k
1 32.00000000 9.58898360 0.01498651 0.14370542 *exp(- 32.00000*x*x) +
2 17.60000000 6.12413271 -0.01955406 -0.11975163 *exp(- 17.60000*x*x) +
3 8.80000000 3.64143109 0.04500513 0.16388307 *exp(- 8.80000*x*x) +
4 4.40000000 2.16520788 -0.00690361 -0.01494775 *exp(- 4.40000*x*x) +
5 2.20000000 1.28744031 0.11277333 0.14518893 *exp(- 2.20000*x*x) +
6 1.10000000 0.76551659 0.02728875 0.02088999 *exp(- 1.10000*x*x) +
7 0.55000000 0.45517889 0.03053118 0.01389715 *exp(- 0.55000*x*x) +
8 0.27500000 0.27065099 0.00233478 0.00063191 *exp(- 0.27500*x*x) +
=============================================================
END SHAPE-FUNCTIONS
Begin Multipoles
Molecule H2O
DF Type ISA
Rank 4
End
Finished reading in the DIST_MOM block
Now for the calculations...
Total moments are computed w.r.t. the origin:
Origin : ( 0.0000, 0.0000, 0.0000) BOHR
Subroutine lineq_lu_iter enter
Subroutine lineq_lu_iter enter
Total multipole moments w.r.t. centre: 0.0000 0.0000 0.0000
Order: 0
-10.000506
Order: 1
1.503782 -0.000000 0.000000
Order: 2
-0.334462 0.000000 -0.000000 -1.461530 -0.000000
Order: 3
-2.239059 -0.000000 -0.000000 4.885732 -0.000000 0.000000
-0.000000
Order: 4
4.072753 0.000000 -0.000000 -6.019398 -0.000000 -0.000000
-0.000000 -2.395017 0.000000
! Multipole moments for H2O
! Based on DF-type : ISA
O 0.00000000 0.00000000 0.00000000 Type O Rank 4
-0.832451
0.202168 -0.000000 0.000000
-0.037844 0.000000 -0.000000 0.453004 -0.000000
-0.113196 0.000000 0.000000 0.197884 -0.000000 0.000000
-0.000000
0.027601 0.000000 0.000000 -0.084861 -0.000000 -0.000000
-0.000000 0.008559 -0.000000
H1 -1.45365196 0.00000000 -1.12168732 Type H Rank 4
0.415973
-0.004289 -0.037414 -0.000000
0.014214 -0.000821 0.000000 0.017303 0.000000
0.058745 -0.070990 0.000000 -0.042183 0.000000 -0.036665
0.000000
0.000000 0.000000 0.000000 -0.000000 0.000000 -0.000000
-0.000000 -0.000000 0.000000
H2 1.45365196 0.00000000 -1.12168732 Type H Rank 4
0.415973
-0.004289 0.037414 -0.000000
0.014214 0.000821 0.000000 0.017303 -0.000000
0.058745 0.070990 0.000000 -0.042183 -0.000000 0.036665
0.000000
-0.000000 -0.000000 -0.000000 0.000000 0.000000 0.000000
-0.000000 -0.000000 0.000000
End of distributed moment module
Finish
End of Input file. Stopping.
Timing Report
===============
Subroutine Number of Calls Time (minutes)
main_parser 1 0.22
...
...