From f2430aa4ccefd20eed72fb232ec8fa1eb6429a9f Mon Sep 17 00:00:00 2001 From: Huub Van Dam Date: Sun, 19 Oct 2014 06:24:54 +0000 Subject: [PATCH] HvD: Re-enabled the Klamt-Schuurmann model. There were a couple of things 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. --- QA/tests/cosmo_cl_ks/cosmo_cl_ks.out | 289 +++++++-------- QA/tests/cosmo_na_ks/cosmo_na_ks.out | 112 +++--- QA/tests/cosmo_nacl_ks/cosmo_nacl_ks.out | 451 ++++++++++++----------- src/solvation/cosmo_initialize.F | 2 +- src/solvation/cosmo_input.F | 2 +- src/solvation/hnd_cosmo_lib.F | 6 +- 6 files changed, 434 insertions(+), 428 deletions(-) diff --git a/QA/tests/cosmo_cl_ks/cosmo_cl_ks.out b/QA/tests/cosmo_cl_ks/cosmo_cl_ks.out index f82d003df0..0e0b0c989c 100644 --- a/QA/tests/cosmo_cl_ks/cosmo_cl_ks.out +++ b/QA/tests/cosmo_cl_ks/cosmo_cl_ks.out @@ -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 diff --git a/QA/tests/cosmo_na_ks/cosmo_na_ks.out b/QA/tests/cosmo_na_ks/cosmo_na_ks.out index aecf548884..a3777f98db 100644 --- a/QA/tests/cosmo_na_ks/cosmo_na_ks.out +++ b/QA/tests/cosmo_na_ks/cosmo_na_ks.out @@ -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 diff --git a/QA/tests/cosmo_nacl_ks/cosmo_nacl_ks.out b/QA/tests/cosmo_nacl_ks/cosmo_nacl_ks.out index fc3a189437..611e620e3f 100644 --- a/QA/tests/cosmo_nacl_ks/cosmo_nacl_ks.out +++ b/QA/tests/cosmo_nacl_ks/cosmo_nacl_ks.out @@ -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 diff --git a/src/solvation/cosmo_initialize.F b/src/solvation/cosmo_initialize.F index 452123798a..c2b29c7e95 100644 --- a/src/solvation/cosmo_initialize.F +++ b/src/solvation/cosmo_initialize.F @@ -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 diff --git a/src/solvation/cosmo_input.F b/src/solvation/cosmo_input.F index d96e11c8c0..70b843b8f3 100644 --- a/src/solvation/cosmo_input.F +++ b/src/solvation/cosmo_input.F @@ -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. diff --git a/src/solvation/hnd_cosmo_lib.F b/src/solvation/hnd_cosmo_lib.F index 8c99813d45..0e6a49de34 100644 --- a/src/solvation/hnd_cosmo_lib.F +++ b/src/solvation/hnd_cosmo_lib.F @@ -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