Are their any clear indications that the SCF will not converge for a SPE calculation in Gaussian?

I keep getting the following error for a single point calculation in Gaussian09:

ILin=16 X=6.104D-05 Y=-1.483428204081D+03 DE= 1.20D-07 F= -5.50D-08

The polynomial fit failed. Using point 1.

A contracting polynomial of degree 16 produced 0.0000

Search did not lower the energy significantly.

No lower point found -- run aborted.

I've tried playing with the input file options, but keep getting this. This is my input file:

%nprocshared=8

%mem=8GB

%chk=fadwa-dz.chk

#p B3LYP/aug-cc-pvdz nosymm punch=mo iop(3/33=1) pop=full integral=(nobasistransform,grid=superfinegrid) scf=(tight,qc,maxcyc=500)

-1 2

N -11.37400 10.04900 29.99300

O -9.47700 8.67700 30.09900

...

Any help will be much appreciated!

Hi....can anyone please help me with a gaussian09 convergence failure problem. I am trying to run monolayer MoS2 to see its energy gap with BHandHLYP/LANL2DZ. I got convergence up to 48 atoms but I want to get this for bigger systems like for 75 atoms, energy is not converging and I want to go to several hundred of atoms.

I tried couple of things like scf=qc, fermi, conver=5, maxcycle=512. I tried to change initial guess= core, huckel. I distorted geometry a bit. None of them is working. Can anyone suggest anything please?

Thanks

Greetings,

In these days i'm trying to optimize the geometry of a polynuclear complex using G09 with B3LYP and 6-31++G(d,p) basis set (commands bellow). But at the end of 7th day of computation, i had a bad message:

(...)

EnCoef did 3 forward-backward iterations

Restarting incremental Fock formation.

Restarting incremental Fock formation.

Restarting incremental Fock formation.

Restarting incremental Fock formation.

Restarting incremental Fock formation.

Restarting incremental Fock formation.

>>>>>>>>>> Convergence criterion not met.

SCF Done: E(RB3LYP) = -4724.56420437 A.U. after 129 cycles

NFock=128 Conv=0.31D-07 -V/T= 2.0040

Convergence failure -- run terminated.

Error termination via Lnk1e in C:\G09W\l502.exe at Sun Mar 29 18:34:42 2020.

Job cpu time: 7 days 7 hours 17 minutes 52.0 seconds.

File lengths (MBytes): RWF= 369 Int= 0 D2E= 0 Chk= 46 Scr= 1

It took so long to failure. Can i continue this job using my checkpoint file? Is it worth continuing or should i start a new job?

command (first line)

#n B3LYP/6-31++G(d,p) Opt Pop=(Reg, Orbitals=9) Formcheck

Hello everyone,

I deal with the calculations of QM charges for protein fragments. Each fragment consists of aproximately 250 non-hydrogens atoms.

Currently I started these calculation using B3LYP theory level, NPA distribution scheme and 6-31G* basis set.

I ran these calculations for 41 fragments. However, only 20 of them ended with the 'Normal termination'. The remaining 20 fragments ended with this error message:

>>>>>>>>>> Convergence criterion not met.

SCF Done: E(RB3LYP) = -14532.8135584 A.U. after 129 cycles

NFock=128 Conv=0.48D-03 -V/T= 2.0071

Convergence failure -- run terminated.

Error termination via Lnk1e in /afs/ics.muni.cz/software/g09-D01/em64t.sse4.2/g09/l502.exe at Sat Mar 28 13:01:44 2015.

Do you have any idea how to solve this problem?

Hi! I'm kind of a beginner with computational chemistry and I\m trying to study the interaction between copper ion and a graphitic carbon nitride quantum dot. the calculation converges with HF but when I try using DFT the software keeps showing me these messages

EnCoef did 100 forward-backward iterations gaussian

EnCoef did100 forward-backward iterations gaussian

EnCoef did 80 forward-backward iterations gaussian

rare condition: small coef for last iteration: -0.433d-15

and repeats

I tried different functionals with different basis sets but didn't work for me

any help?

Hi all,

I have a compound with a particular functional group surrounded by water molecules. I am using Gaussian G09 to optimise, first with HF/6-31+g** and then I will progressively move higher per stable structure. Unfortunately, of the twenty different model arrangements (4 functional groups I am interested in and 8, 10, 12, 14, 16) water molecules neighbouring) only three of the twenty ran successfully. The others suffered from the following error (atom numbers will have been different obviously):

GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

Berny optimization.

Using GEDIIS/GDIIS optimizer.

Bend failed for angle    39 -    70 -    68

Tors failed for dihedral    15 -    39 -    70 -    68

Tors failed for dihedral    51 -    39 -    70 -    68

Tors failed for dihedral    69 -    68 -    70 -    39

FormBX had a problem.

Error termination via Lnk1e in /usr/local/g09_d01/l103.exe at Tue Mar 24 10:12:24 2015.

When I investigate this further, the first failure (Bend on the angle 39, 70, 68) is an angle between the oxygen and hydrogen of a water, followed by the hydrogen of a hydroxyl group. It turns out to be exactly 180 degrees. I understand the optimisation algorithm in gaussian struggles with inline angle. 

Surely, restarting with a different arrangement to the water molecules isn't the best or only solution? Any tips or suggestions are very grateful.

Thanks

Anthony

One of my coordination compounds calculations had the following error in Gaussian 09. Error termination in NtrErr: NtrErr Called from FileIO. Does anyone have an idea how it can be resolved?

I was running an optimization+frequency calculation of a metal-containing compound on G16W. After running the job for several hours one of my mates mistakenly stopped the Gaussian running window. This also occurred due to the disturbance of electricity some other times. It is very annoying.

Can anyone help me to start that specific calculation from its endpoint?

My input is given below:

%chk=C:\Users\TITONS~1\AppData\Local\Temp\gv4_5_2020_22_19_49\Preview_r1cql.chk

# opt freq=vcd b3lyp/genecp geom=connectivity

Cd

0 1

C 1.21691427 -0.44678615 0.02945608

C 0.41006320 0.63773189 0.76729887

C -1.00351688 0.10789379 1.07170477

N 0.31257287 1.83625290 -0.07824417

O 2.28845401 -0.10487705 -0.94107430

O 0.94847830 -2.04466726 0.27522962

H -0.21135640 2.54048539 0.40087452

H -0.14772695 1.60329011 -0.93489603

H 0.90258400 0.88700207 1.68391636

S -1.82285056 -0.30677997 -0.45313555

H -1.56412120 0.86142255 1.58436177

H -0.93255454 -0.76449906 1.68716806

H -1.13650322 -1.22932454 -1.08078103

H 1.23048201 2.18030361 -0.27591034

Cd 2.59298109 -1.96734827 -0.70776863

1 2 1.0 5 1.5 6 1.0

2 3 1.0 4 1.0 9 1.0

3 10 1.0 11 1.0 12 1.0

4 7 1.0 8 1.0 14 1.0

5 15 1.0

6 15 1.0

7

8

9

10 13 1.0

11

12

13

14

15

C H O N S 0

6-311++G(d)

****

Cd 0

LanL2DZ

****

Cd 0

LanL2DZ

Hello,

I'm working on a structure with about 200 atoms. It is important for me to freeze a significant part of it for the time of optimization so that the arrangement of the given atoms with each other does not change. I tried to use "-1" before the symbol of atoms to be frozen, but unfortunately during the optimization the whole structure "began to move".

There are too many atoms and bonds to freeze them with the "redundand coordinates" option, hence my question how can you do it?

I care that during the optimization only a few atoms move, which are not connected to the main structure, which is frozen?