Does anyone know about the "Error termination via Lnk1e in /soft/g09/l1002.exe" from the optimization and frequency calculations?

I seem to be consistently producing link 9999 errors during a TS search of a structure I generated from a mod-redundant scan geometry. As an example, I scan geometry modifying the bond length (fundamentally the position of the hydrogen) of hydrogen coming off a protonated water molecule (first frame) and finally bonding to oxygen of a carbon based molecule (e.g. enolization of the carbonyl group in glucose). I take the scan geometry of where the hydrogen is halfway between both molecules, and there is a slight adjustment of the O=C double bond (as this will change to a single bond upon associating with hydr0gen HO-C). Note: During the scan geometry, there are no major changes to the over all structure e.g., big steric clashes causing a large dihedral rotation of part of the glucose.

I have then tried a couple of basis sets.

# opt=(calcfc,ts) wb97xd/3-21+g* scrf=(solvent=water)

# opt=(calcfc,ts) wb97xd/6-31+g(d,p) scrf=(solvent=water)

With the smaller basis set I was hoping to approximate a TS structure and use it as a starting structure for a larger basis set. But in either case I produce the error:

Error termination request processed by link 9999.

Error termination via Lnk1e in /usr/local/g09/l9999.exe at Wed May 21 19:31:46 2014.

With the last optimisation step looking like this:

Item Value Threshold Converged?

Maximum Force 0.086348 0.000450 NO

RMS Force 0.014307 0.000300 NO

Maximum Displacement 0.874616 0.001800 NO

RMS Displacement 0.240702 0.001200 NO

Predicted change in Energy=-1.075204D-02

Optimization stopped.

-- Wrong number of Negative eigenvalues: Desired= 1 Actual= 4

-- Flag reset to prevent archiving.

Any ideas what I can do to rectify this problem. It is becoming a bit of a habit of Gaussian to kick out these errors every time I try a TS using a frame from mod red scan bond length.

I have now turned to QST3 using the first, last and intermediate scan step to determine my TS.

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?

I am doing a single point calculation in Gaussian09 with casscf method. The input command is casscf (10,9)/ 6-31g*. The output shows an error like this

Convergence failure -- run terminated.

Error termination via Lnk1e in /home/app/gaussian/g09/l510.exe

I am optimizing my molecule with LC-B3LYP method and 6311G(d,p) basis set, but the link dies giving me an error;

''Error termination via Lnk1e in C:\G09W\l301.exe''

I am attaching my output file also. what could be the reason?

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 am running a DFT calculation using Gaussian 05,,, but the output / log file shows the above mentioned statement. I tried with all possible changes which can be made in input file and checked the space b/w the lines and keywords, but unable to get the converged structure. Can any one help me to solve this convergence problem?

My Input file is like this..

%mem=2GB

# opt freq b3lyp/6-31g geom=connectivity

Title card

0 1

C -6.02619527 9.44527291 -0.71253003

C -4.97668356 9.89555985 -1.74430456

C -5.41433211 9.54127357 -3.18798470

C -7.65683239 10.03305367 -2.44048523

C -7.30718981 10.22873199 -0.96683834

H -5.27098963 9.94279746 -4.16774469

H -4.82659707 10.95398877 -1.66069636

H -6.20196164 8.40208993 -0.83104254

H -7.85894719 9.00324965 -2.64166873

H -7.13425811 11.26665372 -0.78372848

O -6.53256968 10.46693586 -3.22290224

O -5.56381472 9.69389357 0.61729905

O -8.36655799 9.76938263 -0.10288899

C -8.90267268 10.86635140 -2.79984380

H -8.71454864 11.90018067 -2.60784077

H -9.72858740 10.54498701 -2.20802438

O -9.20429830 10.68541419 -4.18551448

H -8.46665363 10.98542331 -4.71919452

H -9.17399192 10.26804893 -0.26957573

H -5.39756593 10.62148689 0.73301079

O -4.05417354 9.58839301 -3.16755348

O -3.70377791 9.16457303 -1.47569403

H -3.58492919 9.53697555 -3.89463091

H -2.87727273 9.25288215 -2.08709783

B -1.71685742 8.59334576 -4.26508851

O -2.97405212 9.47014766 -4.68353092

H -3.33306313 9.06071177 -5.47655795

O -0.37714720 8.54894999 -5.03191713

H 0.22561508 7.94829750 -4.59308374

O -2.00900133 9.22803064 -2.58256445

H -1.38453846 8.69191602 -2.08439557

O -2.24696092 7.14354050 -4.13098207

H -1.61273913 6.59985936 -3.63238399

H -2.36881319 6.77772795 -5.00860295

And output file terminates as....

End of file reading connectivity.

Error termination via Lnk1e in /usr/local/g09_b01/g09/l101.exe

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 everyone. I am doing a hyperpolarizability calculation for an organic molecule with BPW91/6-31G(d) levels in a 64-bit windows system with 8 GB RAM. The drive where output file and checkpoint file gets saved has a memory of 500+ GB.

The molecule has 44 atoms and 172 electrons. It is a neutral, singlet molecule.

It was initially optimized with the above levels with "opt freq" keyword and the output file was saved as an input file with appropriate keywords for hyperpolarizability calculation and started processing in Gaussian 09W . The following error was found within 1 day,

Maximum no. of cores per processor is 6. But the calculation didn't get started when %nprocshared is given as 5 or 6.

Could anyone please post a reason and solution for this error message?