There are several errors in your code. ¿are trying to optimize a dysprossium coordination complex?

If the answer is yes, the basis set you are using is incorrect. For optimizing coordination complexes you must to use LaNL2DZ or another accurate basis. On the orher hand, geometry optimization of lanthanide coordination complexes is difficult due to the existent basis sets does not contemplate 4f elements, only lanthanum. So, I suggest yo to replace Dy for La and the execute the optimization. You must consider to change the charge, the multiplicity and replace the NONSYMMETRY for FREQ. With FREQ, you can obtain the values in cm-1 of the streching movements in the molecule. If the running works, but FREQ values are negative, then something is wrong. Using gaussview to execute the calculus will facilitate the task.

I hope I've helped .

Hi

link? 101? 103?

301? 502?

send please...

Jesus Antonio Cruz Navarro I wanted to optimize geometry of this molecule in def2-universal-JKFIT basis set. I took date for this basis set from https://www.basissetexchange.org/. Do you have aay advices how could i fix my code?

Sorry, I don't know how to help you. I've never used JKFIT =(

If you put a basis in the input, you should use GEN keyword instead of 3-21G, see https://gaussian.com/gen/

Hi,

Your root section should be like this

#N B3LYP/Gen opt Nosymm

There is another point, I think Gaussian can't treat beyond G functions (also not 100% sure about G). Your basisset for Dy contains H and I functions. If you could post the actual error message, it is easy to resolve.

If the error is due to the H and I functions, you can just delete the H and I functions and run the calculation.

Best regards,

KRISH

Krishnamoorthy Arumugam The error is

"QPErr --- A syntax error was detected in the input line.

'

Last state= "Top"

TCursr= 2832 LCursr= 0

Error reading general basis specification.

Error termination via Lnk1e in /usr/local/gaussian/2016-C.01/g16/l301.exe at Sat Jul 4 15:16:11 2020.

Job cpu time: 0 days 0 hours 0 minutes 1.6 seconds.

Elapsed time: 0 days 0 hours 0 minutes 0.5 seconds.

File lengths (MBytes): RWF= 6 Int= 0 D2E= 0 Chk= 1 Scr= 1

"

Piotr Szkudlarek

Use this input file.

%nprocshared=4

%mem=1200MB

%chk=test.chk

#N b3lyp/gen opt gfinput gfprint

Title Card Required

0 6

Dy 0.00000000 0.00000000 0.00000000

F 2.14203091 0.10643632 0.00000000

F 0

S 5 1.00

858.40986550 0.15724526030

329.08541150 0.22410411410

134.26832490 0.59862046130

58.197052700 0.64592399510

26.732570500 0.38663550020

S 1 1.00

12.973304700 1.0000000

S 1 1.00

6.6262885000 1.0000000

S 1 1.00

3.5457034000 1.0000000

S 1 1.00

1.9769882000 1.0000000

S 1 1.00

1.1415471000 1.0000000

S 1 1.00

0.67791470000 1.0000000

S 1 1.00

0.41094040000 1.0000000

S 1 1.00

0.25224670000 1.0000000

S 1 1.00

0.15548980000 1.0000000

P 3 1.00

146.43308040 0.23153859350

49.907475200 0.45919101790

24.555015800 0.70668711020

P 1 1.00

10.579579200 0.48592881900

P 1 1.00

5.4280075000 1.0000000

P 1 1.00

2.9079399000 1.0000000

P 1 1.00

1.4550833000 1.0000000

P 1 1.00

0.73152390000 1.0000000

P 1 1.00

0.36880500000 1.0000000

P 1 1.00

0.18611230000 1.0000000

D 3 1.00

42.931821000 0.94532677800D-01

16.655135500 0.36468605240

6.4612572000 0.92631941360

D 1 1.00

2.5066049000 1.0000000

D 1 1.00

0.97242190000 1.0000000

D 1 1.00

0.37724510000 1.0000000

F 1 1.00

3.4749889000 0.70247694460

F 1 1.00

1.2194812000 0.71170650010

G 1 1.00

2.0459091000 1.0000000

****

Dy 0

S 6 1.00

1158.7438813 3.2203626000

677.30449880 -5.3618584000

398.16876260 6.5121899000

235.34671730 -5.0896606000

139.82205040 2.6167459000

83.471167100 1.6515272000

S 1 1.00

50.055908800 1.0000000

S 1 1.00

30.143600400 1.0000000

S 1 1.00

18.222875400 1.0000000

S 1 1.00

11.055544600 1.0000000

S 1 1.00

6.7288796000 1.0000000

S 1 1.00

4.1073459000 1.0000000

S 1 1.00

2.5135700000 1.0000000

S 1 1.00

1.5416508000 1.0000000

S 1 1.00

0.94732620000 1.0000000

S 1 1.00

0.58302060000 1.0000000

S 1 1.00

0.35924500000 1.0000000

S 1 1.00

0.22154970000 1.0000000

S 1 1.00

0.13670230000 1.0000000

S 1 1.00

0.84363700000D-01 1.0000000

P 3 1.00

562.67735220 0.51484168640

271.14400670 0.59561910720

133.26960760 -0.61658407130

P 1 1.00

66.729591600 1.0000000

P 1 1.00

33.993380200 1.0000000

P 1 1.00

17.593760400 1.0000000

P 1 1.00

9.2380505000 1.0000000

P 1 1.00

4.9135915000 1.0000000

P 1 1.00

2.6431852000 1.0000000

P 1 1.00

1.4356693000 1.0000000

P 1 1.00

0.78604350000 1.0000000

P 1 1.00

0.43306530000 1.0000000

P 1 1.00

0.23966770000 1.0000000

P 1 1.00

0.13299630000 1.0000000

P 1 1.00

0.73868900000D-01 1.0000000

D 1 1.00

652.93553900 1.0000000

D 1 1.00

322.45341110 1.0000000

D 1 1.00

159.24686580 1.0000000

D 1 1.00

78.646867900 1.0000000

D 1 1.00

38.841675800 1.0000000

D 1 1.00

19.183146600 1.0000000

D 1 1.00

9.4742853000 1.0000000

D 1 1.00

4.6792600000 1.0000000

D 1 1.00

2.3110607000 1.0000000

D 1 1.00

1.1414276000 1.0000000

D 1 1.00

0.56375140000 1.0000000

D 1 1.00

0.27843790000 1.0000000

D 1 1.00

0.13752140000 1.0000000

D 1 1.00

0.67922300000D-01 1.0000000

F 1 1.00

260.35721810 1.0000000

F 1 1.00

129.97448570 1.0000000

F 1 1.00

71.582321300 1.0000000

F 1 1.00

37.563803500 1.0000000

F 1 1.00

19.907063900 1.0000000

F 1 1.00

9.9385301000 1.0000000

F 1 1.00

5.0460174000 1.0000000

F 1 1.00

2.5216145000 1.0000000

F 1 1.00

1.2150095000 1.0000000

F 1 1.00

0.55339290000 1.0000000

F 1 1.00

0.29041940000 1.0000000

F 1 1.00

0.15391690000 1.0000000

F 1 1.00

0.76845700000D-01 1.0000000

G 1 1.00

85.094915500 1.0000000

G 1 1.00

42.547457800 1.0000000

G 1 1.00

21.486466000 1.0000000

G 1 1.00

10.743233000 1.0000000

G 1 1.00

5.4643608000 1.0000000

G 1 1.00

2.7111573000 1.0000000

G 1 1.00

1.3400566000 1.0000000

G 1 1.00

0.64196100000 1.0000000

G 1 1.00

0.32098050000 1.0000000

H 2 1.00

97.596866200 0.21858226670

47.133319900 0.97581852450

H 1 1.00

22.425388300 1.0000000

H 1 1.00

10.993599600 1.0000000

H 1 1.00

5.3095301000 1.0000000

H 1 1.00

2.3896911000 1.0000000

H 1 1.00

1.1064829000 1.0000000

H 1 1.00

0.53440300000 1.0000000

I 2 1.00

65.881567400 0.29660088840

28.522683200 0.95500152510

I 1 1.00

13.009158700 1.0000000

I 1 1.00

6.0925623000 1.0000000

I 1 1.00

2.8535747000 1.0000000

I 1 1.00

1.2002682000 1.0000000

****

Now the error is :

%nproc=4

Will use up to 4 processors via shared memory.

%mem=12000MB

Default route: MAXDISK=1700GB

----------------------------------

#N B3LYP/Gen opt Nosymm DyFsekstet

----------------------------------

QPErr --- A syntax error was detected in the input line.

#N B3LYP/Gen opt Nosymm DyFsekstet

'

Last state= "GCL"

TCursr= 3880 LCursr= 24

Error termination via Lnk1e in /usr/local/gaussian/2016-C.01/g16/l1.exe at Sat Jul 4 16:43:03 2020.

Job cpu time: 0 days 0 hours 0 minutes 0.5 seconds.

Elapsed time: 0 days 0 hours 0 minutes 0.2 seconds.

File lengths (MBytes): RWF= 6 Int= 0 D2E= 0 Chk= 1 Scr= 1