CCL:G: PCM errors
- From: "Cassandra D Churchill"
<cassandra.churchill[*]uleth.ca>
- Subject: CCL:G: PCM errors
- Date: Fri, 11 Jul 2008 17:03:36 -0400
Sent to CCL by: "Cassandra D Churchill"
[cassandra.churchill###uleth.ca]
I am running PCM single point calculations in a variety of solvents and these
errors come up. I have 2 ring systems separated by more than 7 A. I have tried
using the nosymmcav keyword and gave it more memory but this doesnt help. Im
using MP2 /6-31G*(0.25). Does anyone have an idea what these errors are and how
to fix them?
Error #1
Polarizable Continuum Model (PCM)
=================================
Model : PCM.
Atomic radii : UA0 (Simple United Atom Topological Model).
Polarization charges : Total charges.
Charge compensation : None.
Solution method : Matrix inversion.
Cavity : GePol (RMin=0.200 OFac=0.890).
Default sphere list used, NSphG= 15.
Tesserae with average area of 0.200 Ang**2.
Solvent : THF, Eps = 7.580000
Eps(inf)= 1.971000
RSolv = 2.560000 Ang.
------------------------------------------------------------------------------
Consistency failure #1 in Separa.
Error termination via Lnk1e in /opt/g03/l301.exe at Tue Jul 1 12:10:45 2008.
Job cpu time: 0 days 0 hours 0 minutes 57.3 seconds.
File lengths (MBytes): RWF= 13 Int= 0 D2E= 0 Chk= 1 Scr=
1
Error #2
Using symmetry in molecular cavity generation.
Separa: There are 2 disjoint cavities,
One-electron integrals computed using PRISM.
NBasis= 166 RedAO= T NBF= 83 83
NBsUse= 166 1.00D-06 NBFU= 83 83
Harris functional with IExCor= 205 diagonalized for initial guess.
ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=1 IRadAn= 1
AccDes= 1.00D-06
HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1
ScaDFX= 1.000000 1.000000 1.000000 1.000000
Initial guess orbital symmetries:
Occupied (A") (A') (A') (A") (A") (A') (A") (A')
(A") (A')
(A') (A") (A') (A") (A') (A") (A') (A")
(A') (A")
(A') (A") (A') (A") (A') (A") (A') (A")
(A') (A")
(A') (A") (A') (A") (A') (A")
Virtual (A') (A") (A') (A") (A') (A") (A') (A")
(A') (A")
(A') (A") (A') (A") (A') (A") (A') (A")
(A') (A")
(A') (A") (A') (A") (A') (A") (A') (A")
(A') (A")
(A') (A") (A') (A") (A') (A") (A") (A')
(A") (A')
(A') (A") (A') (A") (A') (A") (A') (A")
(A') (A")
(A') (A") (A') (A") (A') (A") (A') (A")
(A') (A")
(A') (A") (A') (A") (A') (A") (A') (A")
(A') (A")
(A') (A") (A') (A") (A') (A") (A') (A")
(A') (A")
(A') (A") (A') (A") (A') (A") (A') (A")
(A') (A")
(A') (A") (A") (A') (A') (A") (A") (A')
(A') (A")
(A') (A") (A') (A") (A') (A") (A") (A')
(A') (A")
(A') (A") (A') (A") (A') (A") (A') (A")
(A') (A")
(A") (A') (A') (A") (A') (A") (A') (A")
(A') (A")
The electronic state of the initial guess is 1-A'.
Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
Requested convergence on MAX density matrix=1.00D-06.
Requested convergence on energy=1.00D-06.
No special actions if energy rises.
Inv2 failed in DMIVCL.
Error termination via Lnk1e in /opt/g03/l502.exe at Tue Jul 1 12:03:06 2008.
Job cpu time: 0 days 0 hours 1 minutes 20.1 seconds.
Error #3
=================================
Model : PCM.
Atomic radii : UA0 (Simple United Atom Topological Model).
Polarization charges : Total charges.
Charge compensation : None.
Solution method : Matrix inversion.
Cavity : GePol (RMin=0.200 OFac=0.890).
Default sphere list used, NSphG= 13.
Tesserae with average area of 0.200 Ang**2.
Solvent : THF, Eps = 7.580000
Eps(inf)= 1.971000
RSolv = 2.560000 Ang.
------------------------------------------------------------------------------
Excessive number of vertices on a tessera.
Error termination via Lnk1e in /opt/g03/l301.exe at Thu Jul 3 11:49:45 2008.
Job cpu time: 0 days 0 hours 4 minutes 2.0 seconds.
Error #4
Polarizable Continuum Model (PCM)
=================================
Model : PCM.
Atomic radii : UA0 (Simple United Atom Topological Model).
Polarization charges : Total charges.
Charge compensation : None.
Solution method : Matrix inversion.
Cavity : GePol (RMin=0.200 OFac=0.890).
Default sphere list used, NSphG= 18.
Tesserae with average area of 0.200 Ang**2.
Solvent : THF, Eps = 7.580000
Eps(inf)= 1.971000
RSolv = 2.560000 Ang.
------------------------------------------------------------------------------
Missed spheres in SBxUpd.
Error termination via Lnk1e in /opt/g03/l301.exe at Tue Jul 1 12:13:03 2008.
Job cpu time: 0 days 0 hours 0 minutes 9.8 seconds.
File lengths (MBytes): RWF= 13 Int= 0 D2E= 0 Chk= 1 Scr=
1
Error #5
Polarizable Continuum Model (PCM)
=================================
Model : PCM.
Atomic radii : UA0 (Simple United Atom Topological Model).
Polarization charges : Total charges.
Charge compensation : None.
Solution method : Matrix inversion.
Cavity : GePol (RMin=0.200 OFac=0.890).
Default sphere list used, NSphG= 14.
Tesserae with average area of 0.200 Ang**2.
Solvent : THF, Eps = 7.580000
Eps(inf)= 1.971000
RSolv = 2.560000 Ang.
------------------------------------------------------------------------------
AdVTs1: ISph= 2865 is engulfed by JSph= 2866 but Ae( 2865) is not yet zero!
Error termination via Lnk1e in /opt/g03/l301.exe at Tue Jul 1 12:34:24 2008.
Job cpu time: 0 days 0 hours 0 minutes 42.1 seconds.
Error #6
Polarizable Continuum Model (PCM)
=================================
Model : PCM.
Atomic radii : UA0 (Simple United Atom Topological Model).
Polarization charges : Total charges.
Charge compensation : None.
Solution method : Matrix inversion.
Cavity : GePol (RMin=0.200 OFac=0.890).
Default sphere list used, NSphG= 16.
Tesserae with average area of 0.200 Ang**2.
Solvent : THF, Eps = 7.580000
Eps(inf)= 1.971000
RSolv = 2.560000 Ang.
----------------------------------------------------------------------------