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HvD: Re-enabled the Klamt-Schuurmann model. There were a couple of things

Browse source 
that had not been completely re-instated yet:
1. Rsolv was still set to 0, whereas it should be something like 0.5
2. The surface and volume calculations required a wierd thing that depends
   on the triangulation of a sphere between minbem and maxbem.
This commit is contained in:
Huub Van Dam 2014-10-19 06:24:54 +00:00
parent c51a8d9231
commit f2430aa4cc
6 changed files with 434 additions and 428 deletions
Download patch file Download diff file Expand all files Collapse all files

289
QA/tests/cosmo_cl_ks/cosmo_cl_ks.out
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@ -63,9 +63,9 @@ task scf energy
hostname = arcen
program = ../../../bin/LINUX64/nwchem
date = Fri Oct 17 13:46:31 2014
date = Sat Oct 18 23:16:35 2014
compiled = Thu_Oct_16_12:14:56_2014
compiled = Sat_Oct_18_22:06:41_2014
source = /home/d3y133/nwchem-dev/nwchem-newest
nwchem branch = Development
nwchem revision = 26300
@ -214,7 +214,7 @@ task scf energy
-bem- low level = 2
-bem- high level = 4
-bem- from -octahedral-
solvent radius (ang.) = 0.000
solvent radius (ang.) = 0.500
atomic radii =
--------------
1 17.000 2.050
@ -228,11 +228,11 @@ task scf energy
number of points per atom = 640
atom ( nspa, nppa )
----------------------
1 ( 32, 512 ) 512
1 ( 32, 640 ) 640
number of -cosmo- surface points = 32
molecular surface = 42.248 angstrom**2
molecular volume = 28.870 angstrom**3
G(cav/disp) = 1.071 kcal/mol
molecular surface = 52.810 angstrom**2
molecular volume = 36.087 angstrom**3
G(cav/disp) = 1.124 kcal/mol
...... end of -cosmo- initialization ......
@ -319,11 +319,11 @@ task scf energy
Alternative 1
-atmefc- energy = 4.304871499528
-elcefc- energy = -4.545406889926
-efcefc- energy = 0.129401097608
-efcefc- energy = 0.126605735191
-lambda- energy = 0.000000000000
-solnrg- energy = -0.111134292790
-allefc- energy = -0.240535390398 -0.258802195216
-ecos - energy = 4.434272597136
-solnrg- energy = -0.113929655207
-allefc- energy = -0.240535390398 -0.253211470382
-ecos - energy = 4.431477234719
Alternative 2
-atmefc- energy = 4.304871499528
-elcefc- energy = -4.545406889926
@ -337,40 +337,40 @@ task scf energy
Alternative 1
-atmefc- energy = 4.304871499528
-elcefc- energy = -4.547889949220
-efcefc- energy = 0.129401097608
-efcefc- energy = 0.126605735191
-lambda- energy = 0.000000000000
-solnrg- energy = -0.113617352084
-allefc- energy = -0.243018449692 -0.258802195216
-ecos - energy = 4.434272597136
-solnrg- energy = -0.116412714501
-allefc- energy = -0.243018449692 -0.253211470382
-ecos - energy = 4.431477234719
Alternative 2
-atmefc- energy = 4.304871499528
-elcefc- energy = -4.547889949220
-allefc- energy = -0.243018449692
-solnrg- energy = -0.121509224846
-ecos - energy = 4.426380724374
2 -459.6860515240 2.78D-03 1.24D-03 0.2
2 -459.6860515240 2.78D-03 1.26D-03 0.2
Alternative 1
-atmefc- energy = 4.304871499528
-elcefc- energy = -4.547956784913
-efcefc- energy = 0.129401097608
-efcefc- energy = 0.126605735191
-lambda- energy = 0.000000000000
-solnrg- energy = -0.113684187777
-allefc- energy = -0.243085285385 -0.258802195216
-ecos - energy = 4.434272597136
-solnrg- energy = -0.116479550194
-allefc- energy = -0.243085285385 -0.253211470382
-ecos - energy = 4.431477234719
Alternative 2
-atmefc- energy = 4.304871499528
-elcefc- energy = -4.547956784913
-allefc- energy = -0.243085285385
-solnrg- energy = -0.121542642693
-ecos - energy = 4.426414142221
-ecos - energy = 4.426414142220
Alternative 1
-atmefc- energy = 4.304871499528
-elcefc- energy = -4.547934554145
-efcefc- energy = 0.129401097608
-efcefc- energy = 0.126605735191
-lambda- energy = 0.000000000000
-solnrg- energy = -0.113661957009
-allefc- energy = -0.243063054617 -0.258802195216
-ecos - energy = 4.434272597136
-solnrg- energy = -0.116457319426
-allefc- energy = -0.243063054617 -0.253211470382
-ecos - energy = 4.431477234719
Alternative 2
-atmefc- energy = 4.304871499528
-elcefc- energy = -4.547934554145
@ -380,11 +380,11 @@ task scf energy
Alternative 1
-atmefc- energy = 4.304871499528
-elcefc- energy = -4.547919707078
-efcefc- energy = 0.129401097608
-efcefc- energy = 0.126605735191
-lambda- energy = 0.000000000000
-solnrg- energy = -0.113647109942
-allefc- energy = -0.243048207550 -0.258802195216
-ecos - energy = 4.434272597136
-solnrg- energy = -0.116442472360
-allefc- energy = -0.243048207550 -0.253211470382
-ecos - energy = 4.431477234719
Alternative 2
-atmefc- energy = 4.304871499528
-elcefc- energy = -4.547919707078
@ -394,11 +394,11 @@ task scf energy
Alternative 1
-atmefc- energy = 4.304871499528
-elcefc- energy = -4.547956845972
-efcefc- energy = 0.129401097608
-efcefc- energy = 0.126605735191
-lambda- energy = 0.000000000000
-solnrg- energy = -0.113684248836
-allefc- energy = -0.243085346444 -0.258802195216
-ecos - energy = 4.434272597136
-solnrg- energy = -0.116479611253
-allefc- energy = -0.243085346444 -0.253211470382
-ecos - energy = 4.431477234719
Alternative 2
-atmefc- energy = 4.304871499528
-elcefc- energy = -4.547956845972
@ -408,11 +408,11 @@ task scf energy
Alternative 1
-atmefc- energy = 4.304871499528
-elcefc- energy = -4.547934594938
-efcefc- energy = 0.129401097608
-efcefc- energy = 0.126605735191
-lambda- energy = 0.000000000000
-solnrg- energy = -0.113661997803
-allefc- energy = -0.243063095410 -0.258802195216
-ecos - energy = 4.434272597136
-solnrg- energy = -0.116457360220
-allefc- energy = -0.243063095410 -0.253211470382
-ecos - energy = 4.431477234719
Alternative 2
-atmefc- energy = 4.304871499528
-elcefc- energy = -4.547934594938
@ -422,11 +422,11 @@ task scf energy
Alternative 1
-atmefc- energy = 4.304871499528
-elcefc- energy = -4.547919734313
-efcefc- energy = 0.129401097608
-efcefc- energy = 0.126605735191
-lambda- energy = 0.000000000000
-solnrg- energy = -0.113647137177
-allefc- energy = -0.243048234785 -0.258802195216
-ecos - energy = 4.434272597136
-solnrg- energy = -0.116442499594
-allefc- energy = -0.243048234785 -0.253211470382
-ecos - energy = 4.431477234719
Alternative 2
-atmefc- energy = 4.304871499528
-elcefc- energy = -4.547919734313
@ -436,11 +436,11 @@ task scf energy
Alternative 1
-atmefc- energy = 4.304871499528
-elcefc- energy = -4.547956846007
-efcefc- energy = 0.129401097608
-efcefc- energy = 0.126605735191
-lambda- energy = 0.000000000000
-solnrg- energy = -0.113684248872
-allefc- energy = -0.243085346479 -0.258802195216
-ecos - energy = 4.434272597136
-solnrg- energy = -0.116479611289
-allefc- energy = -0.243085346479 -0.253211470382
-ecos - energy = 4.431477234719
Alternative 2
-atmefc- energy = 4.304871499528
-elcefc- energy = -4.547956846007
@ -450,11 +450,11 @@ task scf energy
Alternative 1
-atmefc- energy = 4.304871499528
-elcefc- energy = -4.547934594962
-efcefc- energy = 0.129401097608
-efcefc- energy = 0.126605735191
-lambda- energy = 0.000000000000
-solnrg- energy = -0.113661997826
-allefc- energy = -0.243063095434 -0.258802195216
-ecos - energy = 4.434272597136
-solnrg- energy = -0.116457360244
-allefc- energy = -0.243063095434 -0.253211470382
-ecos - energy = 4.431477234719
Alternative 2
-atmefc- energy = 4.304871499528
-elcefc- energy = -4.547934594962
@ -464,11 +464,11 @@ task scf energy
Alternative 1
-atmefc- energy = 4.304871499528
-elcefc- energy = -4.547919734329
-efcefc- energy = 0.129401097608
-efcefc- energy = 0.126605735191
-lambda- energy = 0.000000000000
-solnrg- energy = -0.113647137193
-allefc- energy = -0.243048234801 -0.258802195216
-ecos - energy = 4.434272597136
-solnrg- energy = -0.116442499610
-allefc- energy = -0.243048234801 -0.253211470382
-ecos - energy = 4.431477234719
Alternative 2
-atmefc- energy = 4.304871499528
-elcefc- energy = -4.547919734329
@ -478,11 +478,11 @@ task scf energy
Alternative 1
-atmefc- energy = 4.304871499528
-elcefc- energy = -4.547956846007
-efcefc- energy = 0.129401097608
-efcefc- energy = 0.126605735191
-lambda- energy = 0.000000000000
-solnrg- energy = -0.113684248872
-allefc- energy = -0.243085346479 -0.258802195216
-ecos - energy = 4.434272597136
-solnrg- energy = -0.116479611289
-allefc- energy = -0.243085346479 -0.253211470382
-ecos - energy = 4.431477234719
Alternative 2
-atmefc- energy = 4.304871499528
-elcefc- energy = -4.547956846007
@ -492,11 +492,11 @@ task scf energy
Alternative 1
-atmefc- energy = 4.304871499528
-elcefc- energy = -4.547934594962
-efcefc- energy = 0.129401097608
-efcefc- energy = 0.126605735191
-lambda- energy = 0.000000000000
-solnrg- energy = -0.113661997826
-allefc- energy = -0.243063095434 -0.258802195216
-ecos - energy = 4.434272597136
-solnrg- energy = -0.116457360244
-allefc- energy = -0.243063095434 -0.253211470382
-ecos - energy = 4.431477234719
Alternative 2
-atmefc- energy = 4.304871499528
-elcefc- energy = -4.547934594962
@ -506,11 +506,11 @@ task scf energy
Alternative 1
-atmefc- energy = 4.304871499528
-elcefc- energy = -4.547919734329
-efcefc- energy = 0.129401097608
-efcefc- energy = 0.126605735191
-lambda- energy = 0.000000000000
-solnrg- energy = -0.113647137193
-allefc- energy = -0.243048234801 -0.258802195216
-ecos - energy = 4.434272597136
-solnrg- energy = -0.116442499610
-allefc- energy = -0.243048234801 -0.253211470382
-ecos - energy = 4.431477234719
Alternative 2
-atmefc- energy = 4.304871499528
-elcefc- energy = -4.547919734329
@ -520,11 +520,11 @@ task scf energy
Alternative 1
-atmefc- energy = 4.304871499528
-elcefc- energy = -4.547956846007
-efcefc- energy = 0.129401097608
-efcefc- energy = 0.126605735191
-lambda- energy = 0.000000000000
-solnrg- energy = -0.113684248872
-allefc- energy = -0.243085346479 -0.258802195216
-ecos - energy = 4.434272597136
-solnrg- energy = -0.116479611289
-allefc- energy = -0.243085346479 -0.253211470382
-ecos - energy = 4.431477234719
Alternative 2
-atmefc- energy = 4.304871499528
-elcefc- energy = -4.547956846007
@ -534,11 +534,11 @@ task scf energy
Alternative 1
-atmefc- energy = 4.304871499528
-elcefc- energy = -4.547934594962
-efcefc- energy = 0.129401097608
-efcefc- energy = 0.126605735191
-lambda- energy = 0.000000000000
-solnrg- energy = -0.113661997826
-allefc- energy = -0.243063095434 -0.258802195216
-ecos - energy = 4.434272597136
-solnrg- energy = -0.116457360244
-allefc- energy = -0.243063095434 -0.253211470382
-ecos - energy = 4.431477234719
Alternative 2
-atmefc- energy = 4.304871499528
-elcefc- energy = -4.547934594962
@ -548,11 +548,11 @@ task scf energy
Alternative 1
-atmefc- energy = 4.304871499528
-elcefc- energy = -4.547919734329
-efcefc- energy = 0.129401097608
-efcefc- energy = 0.126605735191
-lambda- energy = 0.000000000000
-solnrg- energy = -0.113647137193
-allefc- energy = -0.243048234801 -0.258802195216
-ecos - energy = 4.434272597136
-solnrg- energy = -0.116442499610
-allefc- energy = -0.243048234801 -0.253211470382
-ecos - energy = 4.431477234719
Alternative 2
-atmefc- energy = 4.304871499528
-elcefc- energy = -4.547919734329
@ -562,11 +562,11 @@ task scf energy
Alternative 1
-atmefc- energy = 4.304871499528
-elcefc- energy = -4.547956846007
-efcefc- energy = 0.129401097608
-efcefc- energy = 0.126605735191
-lambda- energy = 0.000000000000
-solnrg- energy = -0.113684248872
-allefc- energy = -0.243085346479 -0.258802195216
-ecos - energy = 4.434272597136
-solnrg- energy = -0.116479611289
-allefc- energy = -0.243085346479 -0.253211470382
-ecos - energy = 4.431477234719
Alternative 2
-atmefc- energy = 4.304871499528
-elcefc- energy = -4.547956846007
@ -576,11 +576,11 @@ task scf energy
Alternative 1
-atmefc- energy = 4.304871499528
-elcefc- energy = -4.547934594962
-efcefc- energy = 0.129401097608
-efcefc- energy = 0.126605735191
-lambda- energy = 0.000000000000
-solnrg- energy = -0.113661997826
-allefc- energy = -0.243063095434 -0.258802195216
-ecos - energy = 4.434272597136
-solnrg- energy = -0.116457360244
-allefc- energy = -0.243063095434 -0.253211470382
-ecos - energy = 4.431477234719
Alternative 2
-atmefc- energy = 4.304871499528
-elcefc- energy = -4.547934594962
@ -590,11 +590,11 @@ task scf energy
Alternative 1
-atmefc- energy = 4.304871499528
-elcefc- energy = -4.547919734329
-efcefc- energy = 0.129401097608
-efcefc- energy = 0.126605735191
-lambda- energy = 0.000000000000
-solnrg- energy = -0.113647137193
-allefc- energy = -0.243048234801 -0.258802195216
-ecos - energy = 4.434272597136
-solnrg- energy = -0.116442499610
-allefc- energy = -0.243048234801 -0.253211470382
-ecos - energy = 4.431477234719
Alternative 2
-atmefc- energy = 4.304871499528
-elcefc- energy = -4.547919734329
@ -604,11 +604,11 @@ task scf energy
Alternative 1
-atmefc- energy = 4.304871499528
-elcefc- energy = -4.547956846007
-efcefc- energy = 0.129401097608
-efcefc- energy = 0.126605735191
-lambda- energy = 0.000000000000
-solnrg- energy = -0.113684248872
-allefc- energy = -0.243085346479 -0.258802195216
-ecos - energy = 4.434272597136
-solnrg- energy = -0.116479611289
-allefc- energy = -0.243085346479 -0.253211470382
-ecos - energy = 4.431477234719
Alternative 2
-atmefc- energy = 4.304871499528
-elcefc- energy = -4.547956846007
@ -665,114 +665,115 @@ task scf energy
-------------------------------------
Vector 2 Occ=2.000000D+00 E=-1.046468D+01
MO Center= 2.1D-16, 1.2D-16, 3.9D-17, r^2= 6.5D-02
MO Center= -1.7D-17, 5.8D-17, -2.9D-17, r^2= 6.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 0.598500 1 Cl s 3 0.513985 1 Cl s
2 -0.331695 1 Cl s
Vector 3 Occ=2.000000D+00 E=-7.931730D+00
MO Center= -1.8D-16, -4.2D-17, -1.4D-17, r^2= 5.7D-02
MO Center= -1.3D-17, -6.0D-18, 1.5D-18, r^2= 5.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 1.201245 1 Cl px 10 0.319329 1 Cl px
8 0.252599 1 Cl py
7 1.230087 1 Cl px 10 0.326996 1 Cl px
Vector 4 Occ=2.000000D+00 E=-7.931730D+00
MO Center= -4.8D-18, 5.3D-18, 3.2D-19, r^2= 5.7D-02
MO Center= -2.8D-18, 5.0D-18, -2.4D-17, r^2= 5.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 1.219795 1 Cl pz 12 0.324261 1 Cl pz
8 -0.153798 1 Cl py
9 1.230050 1 Cl pz 12 0.326986 1 Cl pz
Vector 5 Occ=2.000000D+00 E=-7.931730D+00
MO Center= 2.2D-17, -4.2D-17, -3.8D-18, r^2= 5.7D-02
MO Center= 1.2D-17, -4.0D-17, -2.3D-18, r^2= 5.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 1.194938 1 Cl py 11 0.317653 1 Cl py
7 -0.261848 1 Cl px
8 1.230953 1 Cl py 11 0.327227 1 Cl py
Vector 6 Occ=2.000000D+00 E=-9.741899D-01
MO Center= -3.5D-15, 4.4D-16, 2.7D-16, r^2= 8.5D-01
MO Center= 2.4D-15, -8.2D-16, -1.5D-16, r^2= 8.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.583854 1 Cl s 5 0.580268 1 Cl s
4 -0.395070 1 Cl s 3 -0.210153 1 Cl s
Vector 7 Occ=2.000000D+00 E=-3.922107D-01
MO Center= 6.0D-15, 1.6D-15, -4.3D-16, r^2= 1.4D+00
MO Center= 3.5D-17, -8.1D-18, -2.2D-16, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 0.526250 1 Cl px 19 0.407588 1 Cl px
7 -0.309232 1 Cl px 13 0.221556 1 Cl px
18 0.542281 1 Cl pz 21 0.420004 1 Cl pz
9 -0.318652 1 Cl pz 15 0.228306 1 Cl pz
Vector 8 Occ=2.000000D+00 E=-3.922107D-01
MO Center= 2.2D-17, -1.6D-17, -3.1D-16, r^2= 1.4D+00
MO Center= -5.8D-16, 9.3D-15, 4.3D-16, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
18 0.541254 1 Cl pz 21 0.419209 1 Cl pz
9 -0.318048 1 Cl pz 15 0.227873 1 Cl pz
17 0.541653 1 Cl py 20 0.419518 1 Cl py
8 -0.318283 1 Cl py 14 0.228041 1 Cl py
Vector 9 Occ=2.000000D+00 E=-3.922107D-01
MO Center= -1.5D-15, 6.3D-15, 5.8D-16, r^2= 1.4D+00
MO Center= -1.7D-15, -8.1D-17, 3.5D-17, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 0.527138 1 Cl py 20 0.408276 1 Cl py
8 -0.309754 1 Cl py 14 0.221931 1 Cl py
16 0.541415 1 Cl px 19 0.419334 1 Cl px
7 -0.318143 1 Cl px 13 0.227941 1 Cl px
Vector 10 Occ=0.000000D+00 E= 1.116702D-01
MO Center= 1.3D-14, 2.9D-14, 1.5D-14, r^2= 6.8D+00
MO Center= 1.3D-14, 5.2D-14, -5.9D-16, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 1.498327 1 Cl s 6 -1.086835 1 Cl s
4 0.180868 1 Cl s 5 -0.161232 1 Cl s
Vector 11 Occ=0.000000D+00 E= 1.287036D-01
MO Center= -3.2D-15, -3.0D-14, 5.7D-15, r^2= 1.0D+01
MO Center= 2.9D-15, -5.3D-14, -1.0D-14, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 1.531041 1 Cl py 20 -0.876968 1 Cl py
25 -0.287248 1 Cl pz 21 0.164534 1 Cl pz
23 0.161486 1 Cl px
24 1.536120 1 Cl py 20 -0.879877 1 Cl py
25 0.293095 1 Cl pz 21 -0.167883 1 Cl pz
Vector 12 Occ=0.000000D+00 E= 1.287036D-01
MO Center= 6.2D-15, -3.2D-15, -1.3D-14, r^2= 1.0D+01
MO Center= -1.7D-14, -2.6D-15, 8.4D-15, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 1.384856 1 Cl pz 21 -0.793234 1 Cl pz
23 -0.653290 1 Cl px 19 0.374200 1 Cl px
24 0.328727 1 Cl py 20 -0.188292 1 Cl py
23 1.393999 1 Cl px 19 -0.798472 1 Cl px
25 -0.683125 1 Cl pz 21 0.391289 1 Cl pz
24 0.206837 1 Cl py
Vector 13 Occ=0.000000D+00 E= 1.287036D-01
MO Center= -1.6D-14, 3.6D-16, -7.6D-15, r^2= 1.0D+01
MO Center= 1.2D-15, -4.0D-16, 2.3D-15, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 1.414146 1 Cl px 19 -0.810012 1 Cl px
25 0.672561 1 Cl pz 21 -0.385238 1 Cl pz
25 1.378445 1 Cl pz 21 -0.789562 1 Cl pz
23 0.708756 1 Cl px 19 -0.405970 1 Cl px
24 -0.224118 1 Cl py
Vector 14 Occ=0.000000D+00 E= 6.262913D-01
MO Center= -3.0D-16, -8.5D-16, -3.6D-17, r^2= 4.7D+00
MO Center= -2.8D-17, -1.0D-15, 8.6D-17, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 2.175648 1 Cl py 17 -1.198037 1 Cl py
24 -1.156414 1 Cl py 8 0.204947 1 Cl py
20 2.175115 1 Cl py 17 -1.197744 1 Cl py
24 -1.156131 1 Cl py 8 0.204897 1 Cl py
Vector 15 Occ=0.000000D+00 E= 6.262913D-01
MO Center= 1.4D-16, 7.6D-17, 2.3D-16, r^2= 4.7D+00
MO Center= 2.2D-17, -1.1D-16, -2.4D-17, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
19 2.171751 1 Cl px 16 -1.195892 1 Cl px
23 -1.154343 1 Cl px 7 0.204580 1 Cl px
19 2.133288 1 Cl px 16 -1.174712 1 Cl px
23 -1.133899 1 Cl px 21 0.442857 1 Cl pz
18 -0.243863 1 Cl pz 25 -0.235390 1 Cl pz
7 0.200957 1 Cl px
Vector 16 Occ=0.000000D+00 E= 6.262913D-01
MO Center= 1.7D-16, -1.3D-16, 3.7D-16, r^2= 4.7D+00
MO Center= 1.3D-17, -1.1D-17, -1.1D-16, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 2.174796 1 Cl pz 18 -1.197568 1 Cl pz
25 -1.155962 1 Cl pz 9 0.204867 1 Cl pz
21 2.129565 1 Cl pz 18 -1.172661 1 Cl pz
25 -1.131920 1 Cl pz 19 -0.444030 1 Cl px
16 0.244509 1 Cl px 23 0.236014 1 Cl px
9 0.200606 1 Cl pz
Vector 17 Occ=0.000000D+00 E= 9.577126D-01
MO Center= -8.0D-16, -3.0D-15, -2.6D-16, r^2= 2.8D+00
MO Center= -7.9D-16, -3.2D-15, 4.2D-17, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 2.917935 1 Cl s 5 -1.208963 1 Cl s
@ -780,18 +781,18 @@ task scf energy
29 -0.555556 1 Cl dyy 31 -0.555556 1 Cl dzz
3 0.259399 1 Cl s
Vector 18 Occ=0.000000D+00 E= 1.230175D+00
MO Center= -2.7D-18, -3.3D-16, 1.1D-17, r^2= 6.5D-01
Vector 18 Occ=0.000000D+00 E= 1.230177D+00
MO Center= 2.8D-16, 4.3D-18, 3.7D-17, r^2= 6.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 0.892045 1 Cl dxx 29 -0.837420 1 Cl dyy
31 -0.876643 1 Cl dzz 26 0.855002 1 Cl dxx
Vector 19 Occ=0.000000D+00 E= 1.230175D+00
MO Center= 2.6D-16, -5.2D-17, -2.2D-16, r^2= 6.5D-01
Vector 19 Occ=0.000000D+00 E= 1.230177D+00
MO Center= 1.1D-16, -2.6D-16, 8.3D-17, r^2= 6.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
31 0.998507 1 Cl dzz 29 -0.546560 1 Cl dyy
26 -0.451947 1 Cl dxx
29 0.999766 1 Cl dyy 26 -0.518624 1 Cl dxx
31 -0.481142 1 Cl dzz
center of mass
@ -826,7 +827,7 @@ task scf energy
2 1 1 0 -0.000000 0.000000 0.000000
2 1 0 1 0.000000 0.000000 0.000000
2 0 2 0 -12.369238 0.000000 0.000000
2 0 1 1 0.000000 0.000000 0.000000
2 0 1 1 -0.000000 0.000000 0.000000
2 0 0 2 -12.369238 0.000000 0.000000
@ -850,7 +851,7 @@ task scf energy
------------------------------
create destroy get put acc scatter gather read&inc
calls: 562 562 8216 2713 3970 0 0 54
calls: 562 562 8216 2715 3970 0 0 54
number of processes/call 1.00e+00 1.00e+00 1.00e+00 0.00e+00 0.00e+00
bytes total: 5.64e+06 3.68e+06 9.85e+05 0.00e+00 0.00e+00 4.32e+02
bytes remote: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00

112
QA/tests/cosmo_na_ks/cosmo_na_ks.out
View file

@ -63,9 +63,9 @@ task scf energy
hostname = arcen
program = ../../../bin/LINUX64/nwchem
date = Fri Oct 17 13:50:53 2014
date = Sat Oct 18 23:15:02 2014
compiled = Thu_Oct_16_12:14:56_2014
compiled = Sat_Oct_18_22:06:41_2014
source = /home/d3y133/nwchem-dev/nwchem-newest
nwchem branch = Development
nwchem revision = 26300
@ -209,7 +209,7 @@ task scf energy
-bem- low level = 2
-bem- high level = 4
-bem- from -octahedral-
solvent radius (ang.) = 0.000
solvent radius (ang.) = 0.500
atomic radii =
--------------
1 11.000 1.755
@ -223,11 +223,11 @@ task scf energy
number of points per atom = 640
atom ( nspa, nppa )
----------------------
1 ( 32, 512 ) 512
1 ( 32, 640 ) 640
number of -cosmo- surface points = 32
molecular surface = 30.964 angstrom**2
molecular volume = 18.114 angstrom**3
G(cav/disp) = 1.015 kcal/mol
molecular surface = 38.705 angstrom**2
molecular volume = 22.642 angstrom**3
G(cav/disp) = 1.054 kcal/mol
...... end of -cosmo- initialization ......
@ -313,11 +313,11 @@ task scf energy
Alternative 1
-atmefc- energy = -3.253723825042
-elcefc- energy = 2.957910547641
-efcefc- energy = 0.151152276152
-efcefc- energy = 0.147887038068
-lambda- energy = 0.000000000000
-solnrg- energy = -0.144661001249
-allefc- energy = -0.295813277401 -0.302304552304
-ecos - energy = -3.102571548890
-solnrg- energy = -0.147926239333
-allefc- energy = -0.295813277401 -0.295774076136
-ecos - energy = -3.105836786974
Alternative 2
-atmefc- energy = -3.253723825042
-elcefc- energy = 2.957910547641
@ -331,11 +331,11 @@ task scf energy
Alternative 1
-atmefc- energy = -3.253723825042
-elcefc- energy = 2.957909616012
-efcefc- energy = 0.151152276152
-efcefc- energy = 0.147887038068
-lambda- energy = 0.000000000000
-solnrg- energy = -0.144661932877
-allefc- energy = -0.295814209029 -0.302304552304
-ecos - energy = -3.102571548890
-solnrg- energy = -0.147927170961
-allefc- energy = -0.295814209029 -0.295774076136
-ecos - energy = -3.105836786974
Alternative 2
-atmefc- energy = -3.253723825042
-elcefc- energy = 2.957909616012
@ -388,32 +388,31 @@ task scf energy
-------------------------------------
Vector 2 Occ=2.000000D+00 E=-2.788988D+00
MO Center= 5.1D-17, -1.8D-16, -2.0D-17, r^2= 2.1D-01
MO Center= 1.5D-17, -2.1D-16, 1.6D-17, r^2= 2.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2 1.028271 1 Na s 1 -0.245818 1 Na s
Vector 3 Occ=2.000000D+00 E=-1.511331D+00
MO Center= -5.8D-17, -9.2D-19, 7.6D-18, r^2= 2.3D-01
MO Center= -1.3D-18, 2.2D-18, -1.0D-17, r^2= 2.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
3 0.984279 1 Na px
5 0.993446 1 Na pz
Vector 4 Occ=2.000000D+00 E=-1.511331D+00
MO Center= 1.7D-18, 4.0D-17, 4.6D-17, r^2= 2.3D-01
MO Center= -1.1D-17, 1.0D-17, 2.3D-18, r^2= 2.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 0.864636 1 Na pz 4 0.500167 1 Na py
3 0.993472 1 Na px
Vector 5 Occ=2.000000D+00 E=-1.511331D+00
MO Center= -1.4D-17, 1.1D-16, -5.4D-17, r^2= 2.3D-01
MO Center= 3.9D-18, 1.4D-16, 4.2D-18, r^2= 2.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 0.852020 1 Na py 5 -0.492816 1 Na pz
3 -0.170168 1 Na px
4 0.998834 1 Na py
Vector 6 Occ=0.000000D+00 E= 2.936071D-02
MO Center= 1.7D-15, 4.4D-16, -7.2D-15, r^2= 1.1D+01
MO Center= 6.1D-15, -5.1D-16, 3.2D-15, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 1.576746 1 Na s 6 -1.045571 1 Na s
@ -421,28 +420,28 @@ task scf energy
17 0.202940 1 Na dyy 19 0.202940 1 Na dzz
Vector 7 Occ=0.000000D+00 E= 5.708555D-02
MO Center= -9.0D-16, 2.4D-15, 6.4D-15, r^2= 1.5D+01
MO Center= -4.4D-16, -6.0D-16, -3.6D-15, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 1.041578 1 Na pz 12 0.366320 1 Na py
9 -0.168539 1 Na pz
13 1.085924 1 Na pz 12 0.176785 1 Na py
9 -0.175715 1 Na pz 11 0.166243 1 Na px
Vector 8 Occ=0.000000D+00 E= 5.708555D-02
MO Center= -1.5D-15, -9.9D-16, 1.3D-16, r^2= 1.5D+01
MO Center= -2.6D-16, 1.4D-15, -2.0D-16, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
11 0.930685 1 Na px 12 0.603362 1 Na py
7 -0.150595 1 Na px
12 1.098277 1 Na py 13 -0.178627 1 Na pz
8 -0.177713 1 Na py
Vector 9 Occ=0.000000D+00 E= 5.708555D-02
MO Center= 1.2D-15, -1.5D-15, 6.6D-16, r^2= 1.5D+01
MO Center= -6.0D-15, 4.0D-17, 7.3D-16, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 0.860166 1 Na py 11 -0.594055 1 Na px
13 -0.381228 1 Na pz
11 1.100219 1 Na px 7 -0.178028 1 Na px
13 -0.164263 1 Na pz
Vector 10 Occ=0.000000D+00 E= 1.560407D-01
MO Center= 1.1D-16, 1.0D-15, -2.6D-15, r^2= 1.1D+01
MO Center= 2.5D-15, 2.2D-16, 1.9D-15, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 4.220475 1 Na s 10 -2.231658 1 Na s
@ -450,39 +449,40 @@ task scf energy
19 -0.756387 1 Na dzz
Vector 11 Occ=0.000000D+00 E= 2.541217D-01
MO Center= 3.8D-16, 3.4D-16, 2.0D-15, r^2= 6.8D+00
MO Center= 1.1D-15, -1.1D-15, -1.4D-15, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 1.367451 1 Na pz 13 -0.777898 1 Na pz
5 -0.215637 1 Na pz
9 1.050283 1 Na pz 8 0.872080 1 Na py
13 -0.597471 1 Na pz 12 -0.496098 1 Na py
5 -0.165622 1 Na pz
Vector 12 Occ=0.000000D+00 E= 2.541217D-01
MO Center= 8.0D-17, -2.4D-16, -3.5D-16, r^2= 6.8D+00
MO Center= 1.7D-16, 8.8D-16, 6.5D-17, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 1.346595 1 Na py 12 -0.766034 1 Na py
7 0.238868 1 Na px 4 -0.212349 1 Na py
8 1.052073 1 Na py 9 -0.859697 1 Na pz
12 -0.598490 1 Na py 13 0.489053 1 Na pz
4 -0.165904 1 Na py 7 0.160876 1 Na px
Vector 13 Occ=0.000000D+00 E= 2.541217D-01
MO Center= 1.8D-16, -1.8D-16, -5.5D-16, r^2= 6.8D+00
MO Center= -2.2D-15, -7.2D-16, -4.1D-16, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 1.347053 1 Na px 11 -0.766295 1 Na px
8 -0.238348 1 Na py 3 -0.212421 1 Na px
7 1.355631 1 Na px 11 -0.771174 1 Na px
3 -0.213773 1 Na px 9 0.172176 1 Na pz
Vector 14 Occ=0.000000D+00 E= 5.185927D-01
MO Center= -4.9D-17, 1.2D-16, -2.8D-16, r^2= 2.8D+00
Vector 14 Occ=0.000000D+00 E= 5.186155D-01
MO Center= -4.9D-16, -8.0D-18, -1.5D-16, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 1.430555 1 Na dxy 16 -0.865842 1 Na dxz
18 0.451474 1 Na dyz
16 1.685646 1 Na dxz 15 -0.386999 1 Na dxy
Vector 15 Occ=0.000000D+00 E= 5.185927D-01
MO Center= -1.7D-15, 6.9D-16, 8.4D-16, r^2= 2.8D+00
Vector 15 Occ=0.000000D+00 E= 5.186155D-01
MO Center= -4.8D-16, 1.5D-15, -5.6D-16, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 1.320312 1 Na dxz 15 0.974189 1 Na dxy
18 -0.554736 1 Na dyz
18 1.400784 1 Na dyz 15 1.007151 1 Na dxy
16 0.153134 1 Na dxz
center of mass
@ -511,11 +511,11 @@ task scf energy
1 1 0 0 0.000000 0.000000 0.000000
1 0 1 0 0.000000 0.000000 0.000000
1 0 0 1 0.000000 0.000000 0.000000
1 0 0 1 -0.000000 0.000000 0.000000
2 2 0 0 -2.153339 0.000000 0.000000
2 1 1 0 -0.000000 0.000000 0.000000
2 1 0 1 -0.000000 0.000000 0.000000
2 1 1 0 0.000000 0.000000 0.000000
2 1 0 1 0.000000 0.000000 0.000000
2 0 2 0 -2.153339 0.000000 0.000000
2 0 1 1 0.000000 0.000000 0.000000
2 0 0 2 -2.153339 0.000000 0.000000
@ -541,7 +541,7 @@ task scf energy
------------------------------
create destroy get put acc scatter gather read&inc
calls: 200 200 1506 881 792 0 0 36
calls: 200 200 1506 884 792 0 0 36
number of processes/call 1.00e+00 1.00e+00 1.00e+00 0.00e+00 0.00e+00
bytes total: 7.76e+05 5.06e+05 1.17e+05 0.00e+00 0.00e+00 2.88e+02
bytes remote: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00
@ -595,4 +595,4 @@ MA usage statistics:
K. Glaesemann, G. Sandrone, M. Stave, H. Taylor, G. Thomas, J. H. van Lenthe,
A. T. Wong, Z. Zhang.
Total times cpu: 0.2s wall: 0.3s
Total times cpu: 0.2s wall: 0.2s

451
QA/tests/cosmo_nacl_ks/cosmo_nacl_ks.out
View file

@ -65,9 +65,9 @@ task scf energy
hostname = arcen
program = ../../../bin/LINUX64/nwchem
date = Fri Oct 17 11:37:24 2014
date = Sat Oct 18 23:17:53 2014
compiled = Thu_Oct_16_12:14:56_2014
compiled = Sat_Oct_18_22:06:41_2014
source = /home/d3y133/nwchem-dev/nwchem-newest
nwchem branch = Development
nwchem revision = 26300
@ -300,7 +300,7 @@ task scf energy
-bem- low level = 2
-bem- high level = 4
-bem- from -octahedral-
solvent radius (ang.) = 0.000
solvent radius (ang.) = 0.500
atomic radii =
--------------
1 11.000 1.755
@ -316,12 +316,12 @@ task scf energy
number of points per atom = 640
atom ( nspa, nppa )
----------------------
1 ( 28, 420 ) 420
2 ( 28, 448 ) 448
1 ( 28, 476 ) 476
2 ( 28, 524 ) 524
number of -cosmo- surface points = 56
molecular surface = 62.367 angstrom**2
molecular volume = 40.120 angstrom**3
G(cav/disp) = 1.172 kcal/mol
molecular surface = 72.025 angstrom**2
molecular volume = 46.386 angstrom**3
G(cav/disp) = 1.220 kcal/mol
...... end of -cosmo- initialization ......
@ -364,7 +364,7 @@ task scf energy
e 22
Forming initial guess at 0.0s
Forming initial guess at 0.1s
Superposition of Atomic Density Guess
@ -398,7 +398,7 @@ task scf energy
21 e 22 a1 23 e 24 e
Starting SCF solution at 0.5s
Starting SCF solution at 0.6s
@ -424,120 +424,120 @@ task scf energy
iter energy gnorm gmax time
----- ------------------- --------- --------- --------
1 -621.3886708351 5.84D-01 1.85D-01 0.9
2 -621.4204581533 1.20D-01 3.41D-02 1.0
2 -621.4204581533 1.20D-01 3.41D-02 0.9
3 -621.4212218215 4.45D-03 1.54D-03 1.0
4 -621.4212241873 1.43D-05 6.46D-06 1.0
COSMO solvation phase
Alternative 1
-atmefc- energy = 0.118381160856
-elcefc- energy = -0.251416588853
-efcefc- energy = 0.067693643181
-atmefc- energy = 0.126193554728
-elcefc- energy = -0.262271210057
-efcefc- energy = 0.068441690669
-lambda- energy = 0.000000000000
-solnrg- energy = -0.065341784816
-allefc- energy = -0.133035427997 -0.135387286363
-ecos - energy = 0.186074804037
-solnrg- energy = -0.067635964660
-allefc- energy = -0.136077655329 -0.136883381339
-ecos - energy = 0.194635245397
Alternative 2
-atmefc- energy = 0.118381160856
-elcefc- energy = -0.251416588853
-allefc- energy = -0.133035427997
-solnrg- energy = -0.066517713999
-ecos - energy = 0.184898874855
-atmefc- energy = 0.126193554728
-elcefc- energy = -0.262271210057
-allefc- energy = -0.136077655329
-solnrg- energy = -0.068038827664
-ecos - energy = 0.194232382392
iter energy gnorm gmax time
----- ------------------- --------- --------- --------
1 -621.4877419013 1.75D-01 6.94D-02 1.1
1 -621.4892630149 1.79D-01 7.07D-02 1.1
Alternative 1
-atmefc- energy = 0.069370437436
-elcefc- energy = -0.225624496035
-efcefc- energy = 0.079469418959
-atmefc- energy = 0.079602653873
-elcefc- energy = -0.239873511602
-efcefc- energy = 0.080566929810
-lambda- energy = 0.000000000000
-solnrg- energy = -0.076784639640
-allefc- energy = -0.156254058599 -0.158938837917
-ecos - energy = 0.148839856395
-solnrg- energy = -0.079703927919
-allefc- energy = -0.160270857729 -0.161133859620
-ecos - energy = 0.160169583683
Alternative 2
-atmefc- energy = 0.069370437436
-elcefc- energy = -0.225624496035
-allefc- energy = -0.156254058599
-solnrg- energy = -0.078127029299
-ecos - energy = 0.147497466736
2 -621.4946966959 3.64D-02 1.50D-02 1.2
-atmefc- energy = 0.079602653873
-elcefc- energy = -0.239873511602
-allefc- energy = -0.160270857729
-solnrg- energy = -0.080135428864
-ecos - energy = 0.159738082738
2 -621.4965114086 3.72D-02 1.53D-02 1.2
Alternative 1
-atmefc- energy = 0.057392282751
-elcefc- energy = -0.218415780139
-efcefc- energy = 0.081889429365
-atmefc- energy = 0.068143402481
-elcefc- energy = -0.233362999973
-efcefc- energy = 0.083048395452
-lambda- energy = 0.000000000000
-solnrg- energy = -0.079134068023
-allefc- energy = -0.161023497388 -0.163778858729
-ecos - energy = 0.139281712116
-solnrg- energy = -0.082171202041
-allefc- energy = -0.165219597492 -0.166096790903
-ecos - energy = 0.151191797932
Alternative 2
-atmefc- energy = 0.057392282751
-elcefc- energy = -0.218415780139
-allefc- energy = -0.161023497388
-solnrg- energy = -0.080511748694
-ecos - energy = 0.137904031445
3 -621.4950168862 6.52D-03 2.50D-03 1.3
-atmefc- energy = 0.068143402481
-elcefc- energy = -0.233362999973
-allefc- energy = -0.165219597492
-solnrg- energy = -0.082609798746
-ecos - energy = 0.150753201227
3 -621.4968421498 6.65D-03 2.55D-03 1.2
Alternative 1
-atmefc- energy = 0.055260407157
-elcefc- energy = -0.217041599900
-efcefc- energy = 0.082273909910
-atmefc- energy = 0.066099517384
-elcefc- energy = -0.232103570331
-efcefc- energy = 0.083441785442
-lambda- energy = 0.000000000000
-solnrg- energy = -0.079507282832
-allefc- energy = -0.161781192743 -0.164547819820
-ecos - energy = 0.137534317067
-solnrg- energy = -0.082562267505
-allefc- energy = -0.166004052947 -0.166883570885
-ecos - energy = 0.149541302826
Alternative 2
-atmefc- energy = 0.055260407157
-elcefc- energy = -0.217041599900
-allefc- energy = -0.161781192743
-solnrg- energy = -0.080890596371
-ecos - energy = 0.136151003528
4 -621.4950260040 1.08D-03 4.31D-04 1.4
-atmefc- energy = 0.066099517384
-elcefc- energy = -0.232103570331
-allefc- energy = -0.166004052947
-solnrg- energy = -0.083002026474
-ecos - energy = 0.149101543858
4 -621.4968512677 1.10D-03 4.40D-04 1.3
Alternative 1
-atmefc- energy = 0.054904236032
-elcefc- energy = -0.216810831067
-efcefc- energy = 0.082337540716
-atmefc- energy = 0.065757911233
-elcefc- energy = -0.231891674015
-efcefc- energy = 0.083506830065
-lambda- energy = 0.000000000000
-solnrg- energy = -0.079569054319
-allefc- energy = -0.161906595035 -0.164675081432
-ecos - energy = 0.137241776748
-solnrg- energy = -0.082626932717
-allefc- energy = -0.166133762782 -0.167013660130
-ecos - energy = 0.149264741298
Alternative 2
-atmefc- energy = 0.054904236032
-elcefc- energy = -0.216810831067
-allefc- energy = -0.161906595035
-solnrg- energy = -0.080953297517
-ecos - energy = 0.135857533550
5 -621.4950264348 1.80D-04 7.20D-05 1.5
-atmefc- energy = 0.065757911233
-elcefc- energy = -0.231891674015
-allefc- energy = -0.166133762782
-solnrg- energy = -0.083066881391
-ecos - energy = 0.148824792624
5 -621.4968516581 1.83D-04 7.36D-05 1.4
Alternative 1
-atmefc- energy = 0.054844862182
-elcefc- energy = -0.216772322283
-efcefc- energy = 0.082348127873
-atmefc- energy = 0.065700923183
-elcefc- energy = -0.231856273886
-efcefc- energy = 0.083517655547
-lambda- energy = 0.000000000000
-solnrg- energy = -0.079579332228
-allefc- energy = -0.161927460101 -0.164696255747
-ecos - energy = 0.137192990055
-solnrg- energy = -0.082637695156
-allefc- energy = -0.166155350703 -0.167035311093
-ecos - energy = 0.149218578730
Alternative 2
-atmefc- energy = 0.054844862182
-elcefc- energy = -0.216772322283
-allefc- energy = -0.161927460101
-solnrg- energy = -0.080963730051
-ecos - energy = 0.135808592232
6 -621.4950264768 3.01D-05 1.19D-05 1.6
-atmefc- energy = 0.065700923183
-elcefc- energy = -0.231856273886
-allefc- energy = -0.166155350703
-solnrg- energy = -0.083077675351
-ecos - energy = 0.148778598534
6 -621.4968516923 3.07D-05 1.22D-05 1.5
COSMO solvation results
-----------------------
gas phase energy = -621.4212241873
sol phase energy = -621.4950264768
(electrostatic) solvation energy = 0.0738022896 ( 46.31 kcal/mol)
sol phase energy = -621.4968516923
(electrostatic) solvation energy = 0.0756275050 ( 47.46 kcal/mol)
Final RHF results
------------------
Total SCF energy = -621.495026476821
One-electron energy = -938.810373097978
Two-electron energy = 280.433637144277
Total SCF energy = -621.496851692271
One-electron energy = -938.824453323226
Two-electron energy = 280.432922147772
Nuclear repulsion energy = 36.745900884648
COSMO energy = 0.135808592232
COSMO energy = 0.148778598534
Time for solution = 1.1s
@ -562,204 +562,209 @@ task scf energy
-----------------
1
1 -104.7445
2 -40.4721
3 -10.4704
4 -7.9376
5 -7.9374
6 -7.9374
7 -2.7802
8 -1.5025
9 -1.5025
10 -1.5024
11 -0.9826
12 -0.4063
13 -0.3979
14 -0.3979
15 0.0334
16 0.0601
17 0.0601
18 0.0616
19 0.1379
20 0.1488
21 0.1488
22 0.1678
23 0.2337
24 0.2503
1 -104.7463
2 -40.4704
3 -10.4722
4 -7.9394
5 -7.9391
6 -7.9391
7 -2.7785
8 -1.5008
9 -1.5008
10 -1.5008
11 -0.9845
12 -0.4080
13 -0.3998
14 -0.3998
15 0.0347
16 0.0609
17 0.0609
18 0.0617
19 0.1370
20 0.1477
21 0.1477
22 0.1692
23 0.2331
24 0.2518
ROHF Final Molecular Orbital Analysis
-------------------------------------
Vector 5 Occ=2.000000D+00 E=-7.937364D+00 Symmetry=e
MO Center= -3.8D-17, -1.1D-16, -1.1D+00, r^2= 5.7D-02
Vector 5 Occ=2.000000D+00 E=-7.939148D+00 Symmetry=e
MO Center= -3.5D-16, 2.0D-16, -1.1D+00, r^2= 5.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
27 1.172214 2 Cl py 26 0.375812 2 Cl px
30 0.311607 2 Cl py
26 1.066916 2 Cl px 27 -0.614011 2 Cl py
29 0.283616 2 Cl px 30 -0.163221 2 Cl py
Vector 6 Occ=2.000000D+00 E=-7.937364D+00 Symmetry=e
MO Center= -4.3D-16, 1.4D-16, -1.1D+00, r^2= 5.7D-02
Vector 6 Occ=2.000000D+00 E=-7.939148D+00 Symmetry=e
MO Center= -1.2D-16, -1.8D-16, -1.1D+00, r^2= 5.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 1.172214 2 Cl px 27 -0.375812 2 Cl py
29 0.311607 2 Cl px
27 1.066916 2 Cl py 26 0.614011 2 Cl px
30 0.283616 2 Cl py 29 0.163221 2 Cl px
Vector 7 Occ=2.000000D+00 E=-2.780189D+00 Symmetry=a1
MO Center= -4.1D-17, -2.8D-16, 1.6D+00, r^2= 2.1D-01
Vector 7 Occ=2.000000D+00 E=-2.778466D+00 Symmetry=a1
MO Center= -4.7D-17, -2.8D-16, 1.6D+00, r^2= 2.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2 1.028097 1 Na s 1 -0.245828 1 Na s
2 1.028101 1 Na s 1 -0.245828 1 Na s
Vector 8 Occ=2.000000D+00 E=-1.502508D+00 Symmetry=e
MO Center= 2.3D-16, 9.9D-17, 1.6D+00, r^2= 2.3D-01
Vector 8 Occ=2.000000D+00 E=-1.500776D+00 Symmetry=e
MO Center= -2.0D-16, 1.1D-16, 1.6D+00, r^2= 2.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
3 0.884319 1 Na px 4 0.464044 1 Na py
3 0.839117 1 Na px 4 -0.541521 1 Na py
Vector 9 Occ=2.000000D+00 E=-1.502508D+00 Symmetry=e
MO Center= -1.9D-16, 3.3D-16, 1.6D+00, r^2= 2.3D-01
Vector 9 Occ=2.000000D+00 E=-1.500776D+00 Symmetry=e
MO Center= 2.4D-16, 3.3D-16, 1.6D+00, r^2= 2.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 0.884319 1 Na py 3 -0.464044 1 Na px
4 0.839117 1 Na py 3 0.541521 1 Na px
Vector 10 Occ=2.000000D+00 E=-1.502446D+00 Symmetry=a1
MO Center= 3.6D-18, -1.3D-16, 1.6D+00, r^2= 2.3D-01
Vector 10 Occ=2.000000D+00 E=-1.500759D+00 Symmetry=a1
MO Center= 4.1D-18, -1.1D-16, 1.6D+00, r^2= 2.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 0.998462 1 Na pz
5 0.998452 1 Na pz
Vector 11 Occ=2.000000D+00 E=-9.826309D-01 Symmetry=a1
MO Center= 3.8D-15, -9.8D-15, -1.0D+00, r^2= 8.5D-01
Vector 11 Occ=2.000000D+00 E=-9.844734D-01 Symmetry=a1
MO Center= -2.2D-16, 2.1D-15, -1.0D+00, r^2= 8.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 0.588461 2 Cl s 24 0.578544 2 Cl s
23 -0.394874 2 Cl s 22 -0.209929 2 Cl s
25 0.588540 2 Cl s 24 0.578512 2 Cl s
23 -0.394878 2 Cl s 22 -0.209925 2 Cl s
Vector 12 Occ=2.000000D+00 E=-4.062541D-01 Symmetry=a1
MO Center= -3.9D-15, 4.5D-15, -1.0D+00, r^2= 1.4D+00
Vector 12 Occ=2.000000D+00 E=-4.080371D-01 Symmetry=a1
MO Center= -1.4D-15, 2.0D-15, -1.0D+00, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 0.545285 2 Cl pz 40 0.405633 2 Cl pz
28 -0.318207 2 Cl pz 34 0.226417 2 Cl pz
37 0.545306 2 Cl pz 40 0.406503 2 Cl pz
28 -0.318282 2 Cl pz 34 0.226500 2 Cl pz
Vector 13 Occ=2.000000D+00 E=-3.978659D-01 Symmetry=e
Vector 13 Occ=2.000000D+00 E=-3.997658D-01 Symmetry=e
MO Center= -1.6D-15, -3.4D-15, -1.1D+00, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 0.503353 2 Cl py 39 0.389995 2 Cl py
27 -0.295239 2 Cl py 33 0.211452 2 Cl py
35 0.208683 2 Cl px 38 0.161687 2 Cl px
Vector 14 Occ=2.000000D+00 E=-3.997658D-01 Symmetry=e
MO Center= 7.5D-15, -3.0D-15, -1.1D+00, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.503798 2 Cl px 38 0.389904 2 Cl px
26 -0.295447 2 Cl px 32 0.211596 2 Cl px
36 -0.207897 2 Cl py 39 -0.160898 2 Cl py
35 0.503353 2 Cl px 38 0.389995 2 Cl px
26 -0.295239 2 Cl px 32 0.211452 2 Cl px
36 -0.208683 2 Cl py 39 -0.161687 2 Cl py
Vector 14 Occ=2.000000D+00 E=-3.978659D-01 Symmetry=e
MO Center= 7.3D-16, 2.2D-15, -1.1D+00, r^2= 1.4D+00
Vector 15 Occ=0.000000D+00 E= 3.468625D-02 Symmetry=a1
MO Center= -3.1D-14, 3.4D-14, 2.3D+00, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 0.503798 2 Cl py 39 0.389904 2 Cl py
27 -0.295447 2 Cl py 33 0.211596 2 Cl py
35 0.207897 2 Cl px 38 0.160898 2 Cl px
10 1.788231 1 Na s 6 -0.938283 1 Na s
41 -0.339155 2 Cl s 44 -0.290878 2 Cl pz
14 0.188920 1 Na dxx 17 0.188920 1 Na dyy
19 0.182537 1 Na dzz 2 -0.180682 1 Na s
Vector 15 Occ=0.000000D+00 E= 3.342817D-02 Symmetry=a1
MO Center= 8.2D-15, 1.7D-14, 2.4D+00, r^2= 1.2D+01
Vector 16 Occ=0.000000D+00 E= 6.090036D-02 Symmetry=e
MO Center= 2.4D-13, 3.8D-14, 2.0D+00, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 1.746642 1 Na s 6 -0.917511 1 Na s
41 -0.309552 2 Cl s 44 -0.268855 2 Cl pz
14 0.185165 1 Na dxx 17 0.185165 1 Na dyy
2 -0.180637 1 Na s 19 0.178847 1 Na dzz
11 1.191854 1 Na px 12 0.190318 1 Na py
42 -0.182547 2 Cl px 7 -0.171963 1 Na px
Vector 16 Occ=0.000000D+00 E= 6.010831D-02 Symmetry=e
MO Center= 2.0D-13, 6.2D-16, 2.0D+00, r^2= 1.5D+01
Vector 17 Occ=0.000000D+00 E= 6.090036D-02 Symmetry=e
MO Center= -3.1D-14, 2.0D-13, 2.0D+00, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
11 1.208557 1 Na px 42 -0.196120 2 Cl px
7 -0.170161 1 Na px
12 1.191854 1 Na py 11 -0.190318 1 Na px
43 -0.182547 2 Cl py 8 -0.171963 1 Na py
Vector 17 Occ=0.000000D+00 E= 6.010831D-02 Symmetry=e
MO Center= -1.0D-15, 2.7D-13, 2.0D+00, r^2= 1.5D+01
Vector 18 Occ=0.000000D+00 E= 6.165327D-02 Symmetry=a1
MO Center= -1.2D-13, -2.9D-13, 1.3D+00, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 1.208557 1 Na py 43 -0.196120 2 Cl py
8 -0.170161 1 Na py
13 1.595665 1 Na pz 41 1.149416 2 Cl s
10 -1.032478 1 Na s 44 0.700292 2 Cl pz
40 -0.249334 2 Cl pz
Vector 18 Occ=0.000000D+00 E= 6.155353D-02 Symmetry=a1
MO Center= -1.4D-13, -3.3D-13, 1.2D+00, r^2= 1.9D+01
Vector 19 Occ=0.000000D+00 E= 1.369697D-01 Symmetry=a1
MO Center= -6.9D-14, 9.1D-14, -1.6D+00, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 1.603444 1 Na pz 41 1.184661 2 Cl s
10 -1.101346 1 Na s 44 0.697370 2 Cl pz
40 -0.240226 2 Cl pz
44 1.507486 2 Cl pz 41 -0.901641 2 Cl s
40 -0.837403 2 Cl pz 13 -0.679764 1 Na pz
25 0.384679 2 Cl s 10 0.295792 1 Na s
6 -0.200373 1 Na s
Vector 19 Occ=0.000000D+00 E= 1.379493D-01 Symmetry=a1
MO Center= 7.8D-16, 4.8D-15, -1.5D+00, r^2= 1.2D+01
Vector 20 Occ=0.000000D+00 E= 1.476599D-01 Symmetry=e
MO Center= 2.5D-14, -1.3D-13, -1.1D+00, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 1.510544 2 Cl pz 41 -0.873168 2 Cl s
40 -0.842666 2 Cl pz 13 -0.658942 1 Na pz
25 0.377072 2 Cl s 10 0.221552 1 Na s
43 1.878111 2 Cl py 39 -0.949569 2 Cl py
12 -0.599720 1 Na py 42 -0.356539 2 Cl px
38 0.180265 2 Cl px
Vector 20 Occ=0.000000D+00 E= 1.487583D-01 Symmetry=e
MO Center= 1.8D-14, -1.6D-15, -1.1D+00, r^2= 1.2D+01
Vector 21 Occ=0.000000D+00 E= 1.476599D-01 Symmetry=e
MO Center= 5.5D-14, 1.1D-14, -1.1D+00, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
42 1.904398 2 Cl px 38 -0.965270 2 Cl px
11 -0.600422 1 Na px 43 -0.163461 2 Cl py
42 1.878111 2 Cl px 38 -0.949569 2 Cl px
11 -0.599720 1 Na px 43 0.356539 2 Cl py
39 -0.180265 2 Cl py
Vector 21 Occ=0.000000D+00 E= 1.487583D-01 Symmetry=e
MO Center= -2.9D-15, -3.4D-14, -1.1D+00, r^2= 1.2D+01
Vector 22 Occ=0.000000D+00 E= 1.692097D-01 Symmetry=a1
MO Center= -6.6D-14, 1.5D-14, 1.8D+00, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 1.904398 2 Cl py 39 -0.965270 2 Cl py
12 -0.600422 1 Na py 42 0.163461 2 Cl px
6 4.006952 1 Na s 10 -2.596440 1 Na s
41 1.090101 2 Cl s 19 -0.732594 1 Na dzz
14 -0.685905 1 Na dxx 17 -0.685905 1 Na dyy
25 -0.493991 2 Cl s 9 0.286368 1 Na pz
13 0.242837 1 Na pz
Vector 22 Occ=0.000000D+00 E= 1.678008D-01 Symmetry=a1
MO Center= -6.5D-14, 1.5D-14, 1.8D+00, r^2= 1.2D+01
Vector 23 Occ=0.000000D+00 E= 2.331337D-01 Symmetry=a1
MO Center= -2.8D-14, 6.7D-14, 5.3D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 4.015209 1 Na s 10 -2.589155 1 Na s
41 1.071046 2 Cl s 19 -0.732004 1 Na dzz
14 -0.684726 1 Na dxx 17 -0.684726 1 Na dyy
25 -0.484893 2 Cl s 9 0.297517 1 Na pz
13 0.233304 1 Na pz
41 3.944873 2 Cl s 6 -2.239142 1 Na s
44 2.000960 2 Cl pz 25 -1.402915 2 Cl s
13 1.382507 1 Na pz 10 -1.265971 1 Na s
40 -0.408550 2 Cl pz 14 0.367652 1 Na dxx
17 0.367652 1 Na dyy 19 0.260453 1 Na dzz
Vector 23 Occ=0.000000D+00 E= 2.337188D-01 Symmetry=a1
MO Center= -3.4D-14, 7.1D-14, 4.7D-02, r^2= 1.2D+01
Vector 24 Occ=0.000000D+00 E= 2.518106D-01 Symmetry=e
MO Center= 4.7D-14, -6.8D-14, 1.7D+00, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 3.935109 2 Cl s 6 -2.162068 1 Na s
44 1.989439 2 Cl pz 25 -1.408849 2 Cl s
13 1.384330 1 Na pz 10 -1.291517 1 Na s
40 -0.414832 2 Cl pz 14 0.355526 1 Na dxx
17 0.355526 1 Na dyy 19 0.247252 1 Na dzz
8 1.125788 1 Na py 7 -0.774420 1 Na px
12 -0.670447 1 Na py 11 0.461195 1 Na px
4 -0.178526 1 Na py
Vector 24 Occ=0.000000D+00 E= 2.502586D-01 Symmetry=e
MO Center= 1.1D-15, -3.0D-14, 1.7D+00, r^2= 6.8D+00
Vector 25 Occ=0.000000D+00 E= 2.518106D-01 Symmetry=e
MO Center= 1.7D-14, 1.2D-14, 1.7D+00, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 1.366822 1 Na py 12 -0.817892 1 Na py
4 -0.216610 1 Na py
7 1.125788 1 Na px 8 0.774420 1 Na py
11 -0.670447 1 Na px 12 -0.461195 1 Na py
3 -0.178526 1 Na px
Vector 25 Occ=0.000000D+00 E= 2.502586D-01 Symmetry=e
MO Center= 4.1D-14, -2.2D-16, 1.7D+00, r^2= 6.8D+00
Vector 26 Occ=0.000000D+00 E= 3.098752D-01 Symmetry=a1
MO Center= -6.3D-14, 5.5D-14, 1.0D+00, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 1.366822 1 Na px 11 -0.817892 1 Na px
3 -0.216610 1 Na px
6 2.005024 1 Na s 9 -2.008427 1 Na pz
41 -1.688543 2 Cl s 44 -0.912430 2 Cl pz
40 -0.643274 2 Cl pz 13 0.261966 1 Na pz
14 -0.200104 1 Na dxx 17 -0.200104 1 Na dyy
5 0.198443 1 Na pz 19 -0.182040 1 Na dzz
Vector 26 Occ=0.000000D+00 E= 3.092524D-01 Symmetry=a1
MO Center= -4.0D-14, 3.0D-14, 9.7D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 2.076869 1 Na s 9 -2.005413 1 Na pz
41 -1.719593 2 Cl s 44 -0.939714 2 Cl pz
40 -0.630948 2 Cl pz 13 0.253123 1 Na pz
14 -0.212854 1 Na dxx 17 -0.212854 1 Na dyy
19 -0.203631 1 Na dzz 5 0.197132 1 Na pz
Vector 27 Occ=0.000000D+00 E= 5.137580D-01 Symmetry=b2
Vector 27 Occ=0.000000D+00 E= 5.155290D-01 Symmetry=b2
MO Center= -8.0D-16, 8.2D-16, 1.6D+00, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 1.731321 1 Na dxy
15 1.731314 1 Na dxy
center of mass
@ -789,20 +794,20 @@ task scf energy
1 1 0 0 -0.000000 0.000000 0.000000
1 0 1 0 0.000000 0.000000 0.000000
1 0 0 1 4.923067 0.000000 0.000000
1 0 0 1 4.933901 0.000000 0.000000
2 2 0 0 -14.408915 0.000000 0.000000
2 2 0 0 -14.407923 0.000000 0.000000
2 1 1 0 0.000000 0.000000 0.000000
2 1 0 1 0.000000 0.000000 0.000000
2 0 2 0 -14.408915 0.000000 0.000000
2 0 2 0 -14.407923 0.000000 0.000000
2 0 1 1 -0.000000 0.000000 0.000000
2 0 0 2 -8.317574 0.000000 172.961319
2 0 0 2 -8.343989 0.000000 172.961319
Parallel integral file used 5 records with 0 large values
Task times cpu: 1.6s wall: 1.6s
Task times cpu: 1.5s wall: 1.6s
NWChem Input Module
@ -819,7 +824,7 @@ task scf energy
------------------------------
create destroy get put acc scatter gather read&inc
calls: 718 718 1.51e+04 5724 6255 0 0 288
calls: 718 718 1.51e+04 5731 6255 0 0 288
number of processes/call 1.00e+00 1.00e+00 1.00e+00 0.00e+00 0.00e+00
bytes total: 1.65e+07 9.94e+06 1.04e+07 0.00e+00 0.00e+00 2.30e+03
bytes remote: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00
@ -873,4 +878,4 @@ MA usage statistics:
K. Glaesemann, G. Sandrone, M. Stave, H. Taylor, G. Thomas, J. H. van Lenthe,
A. T. Wong, Z. Zhang.
Total times cpu: 1.6s wall: 1.6s
Total times cpu: 1.6s wall: 1.7s

2
src/solvation/cosmo_initialize.F
View file

@ -269,7 +269,7 @@ c
! York-Karplus model
ificos =0
lineq =0 ! 0: fast direct solver, 1: slow iterative solver
rsolv =0.00d+00
rsolv =0.50d+00
zeta =0.98d+00 ! apparently for Lebedev grids zeta=4.9
gammas =1.00d+00 ! full switching, see York, Karplus Eq.86.
swtol =1.00d-04 ! switching tolerance, see York, Karplus

2
src/solvation/cosmo_input.F
View file

@ -135,7 +135,7 @@ c
maxbem =4 ! used with the Klamt-Schuurmann model
ificos =0
lineq =0 ! 0 fast direct solver, 1 slow iterative solver
rsolv =0.00d+00
rsolv =0.50d+00
zeta =0.98d+00 ! apparently for Lebedev grids zeta=4.9
gammas =1.00d+00 ! full switching, see York, Karplus Eq.86.
swtol =1.00d-04 ! switching tolerance, see York, Karplus Eq.62-88.

6
src/solvation/hnd_cosmo_lib.F
View file

@ -1147,9 +1147,9 @@ c
c ----- only keep the faces at granularity maxbem -----
c ----- discard all other faces -----
c
do lface=1,maxfac(maxbem-1)-minfac(minbem+1)+1
ijkseg(nseg+lface) = 0
enddo
c do lface=1,maxfac(maxbem-1)-minfac(minbem+1)+1
c ijkseg(nseg+lface) = 0
c enddo
else
do iseg=1,nseg
ifac=iseg+nseg