We are using Gaussian to
calculate vibrational frequencies of a 4-mercaptobenzoic acid molecule adsorbed
on an Ag cluster. For the Ag atoms, we are attempting to use
(aug-cc-pvdz-pp) basis
set downloaded from https://www.basissetexchange.org/ . We followed the CCL link (http://www.ccl.net/cgi-bin/ccl/message-new?2012+07+28+005) on how to incorporate basis set that is not integrated
on Gaussian into the input file yet we are still getting errors and we think the
issue is the syntax. We have used PBEPBE/Gen, PBEPBE/GenECP, PBEPBE/Gen/GenECP, pbepbe/Gen
Pseudo=Read, yet we still have the
same error.
The error:
Rotational constants (GHZ):
0.0116418 0.0088528
0.0088244
General basis read from
cards: (5D, 7F)
QPErr --- A syntax error was detected in the
input line.
Ag-ECP 4 28
'
Last state=
"Top"
TCursr= 2832 LCursr=
0
Error reading general basis
specification.
Error termination via Lnk1e in
/apps/chpc/chem/gaussian16/B01/g16/l301.exe at Mon Jul 22 12:48:08
2019.
Job cpu time: 0 days 0 hours 0
minutes 0.8 seconds.
Elapsed time: 0 days
0 hours 0 minutes 1.3 seconds.
File lengths (MBytes):
RWF= 126 Int= 0 D2E=
0 Chk= 1 Scr= 1
Our input file
%chk=Ag36_MBA1.chk
%mem
= 5GB
%lindaworkers=cnode0930.cm.cluster,cnode0706.cm.cluster
#
opt=(calcfc,tight) freq=raman pbepbe/Gen Pseudo=Read
pop=(nbo,savenbo,full)
geom=connectivity int=ultrafine
Chemisorption
of 4-MBA via the COO-end on Ag36
0 2
Ag
0.02080000 0.02080000
0.02080000
Ag
-4.04650000 -2.04290000 -6.04120000
Ag
-2.04290000 -4.04650000
-6.04120000
Ag
-0.03920000 -2.04290000 -6.04120000
Ag
-2.04290000 -0.03920000
-6.04120000
Ag
-4.04650000 -6.04120000 -2.04290000
Ag
-2.04290000 -6.04120000
-4.04650000
Ag
-0.03920000 -6.04120000 -2.04290000
Ag
-6.04120000 -4.04650000
-2.04290000
Ag
-6.04120000 -2.04290000 -4.04650000
Ag
-4.10650000 -4.10650000
-4.10650000
Ag
-4.05460000 -2.04290000 -2.04290000
Ag
-2.04290000 -4.05460000
-2.04290000
Ag
-2.04290000 -2.04290000 -4.05460000
Ag
0.02080000 -4.10650000
-4.10650000
Ag
-0.03110000 -2.04290000 -2.04290000
Ag
1.95550000 -4.04650000
-2.04290000
Ag
1.95550000 -2.04290000 -4.04650000
Ag
-6.04120000 -0.03920000
-2.04290000
Ag
-4.10650000 0.02080000 -4.10650000
Ag
-4.04650000
1.95550000 -2.04290000
Ag
-2.04290000 -0.03110000
-2.04290000
Ag
-2.04290000 1.95550000 -4.04650000
Ag
0.02080000
0.02080000 -4.10650000
Ag
-0.03920000 1.95550000
-2.04290000
Ag
1.95550000 -0.03920000 -2.04290000
Ag
-2.04290000 -6.04120000
-0.03920000
Ag
-6.04120000 -2.04290000 -0.03920000
Ag
-4.10650000 -4.10650000
0.02080000
Ag
-4.04650000 -2.04290000 1.95550000
Ag
-2.04290000
-4.04650000 1.95550000
Ag
-2.04290000 -2.04290000
-0.03110000
Ag
0.02080000 -4.10650000 0.02080000
Ag
-0.03920000 -2.04290000
1.95550000
Ag
1.95550000 -2.04290000 -0.03920000
Ag
-4.10650000
0.02080000 0.02080000
Ag
-2.04290000 -0.03920000
1.95550000
Ag
-2.04290000 1.95550000 -0.03920000
H
3.45570000
-6.32640000 -6.41100000
C
1.63830000 -6.35540000
-7.86760000
C
0.72800000 -5.53590000 -6.93410000
C
1.12390000 -6.84060000
-9.23440000
H
0.06810000 -6.57660000 -9.57280000
C
2.03760000
-7.68340000 -10.14370000
H
1.65660000 -8.04450000
-11.15650000
C
3.46420000 -8.04250000 -9.68580000
S
4.53570000
-9.03450000 -10.75550000
C
3.98460000 -7.54160000
-8.32590000
H
5.04340000 -7.79810000 -7.99050000
C
3.07180000 -6.69720000
-7.41840000
H
3.96650000 -9.12270000 -12.04230000
O
1.28930000
-5.08040000 -5.60930000
O
-0.69730000 -5.21340000
-7.34220000
1 16 1.0 22 1.0 25 1.0 26 1.0 32 1.0 34 1.0 35 1.0 37
1.0 38 1.0
2 3 1.0 5 1.0 10 1.0 11 1.0 14 1.0 20 1.0
3 4 1.0 7
1.0 11 1.0 14 1.0 15 1.0 53 1.0
4 5 1.0 14 1.0 15 1.0 18 1.0 24
1.0
5 14 1.0 20 1.0 23 1.0 24 1.0
6 7 1.0 9 1.0 11 1.0 13 1.0
27 1.0 29 1.0
7 8 1.0 11 1.0 13 1.0 15 1.0
8 13 1.0 15 1.0 17
1.0 27 1.0 33 1.0
9 10 1.0 11 1.0 12 1.0 28 1.0 29 1.0
10 11
1.0 12 1.0 19 1.0 20 1.0
11 12 1.0 13 1.0 14 1.0
12 13 1.0 14
1.0 19 1.0 20 1.0 22 1.0 28 1.0 29 1.0 32 1.0 36 1.0
13 14 1.0 15 1.0
16 1.0 27 1.0 29 1.0 32 1.0 33 1.0
14 15 1.0 16 1.0 20 1.0 22 1.0 24
1.0
15 16 1.0 17 1.0 18 1.0 52 1.0
16 17 1.0 18 1.0 22 1.0 24
1.0 26 1.0 32 1.0 33 1.0 35 1.0
17 18 1.0 33 1.0 35 1.0
18 24
1.0 26 1.0
19 20 1.0 21 1.0 28 1.0 36 1.0
20 21 1.0 22 1.0 23
1.0
21 22 1.0 23 1.0 36 1.0 38 1.0
22 23 1.0 24 1.0 25 1.0 32
1.0 36 1.0 37 1.0 38 1.0
23 24 1.0 25 1.0
24 25 1.0 26
1.0
25 26 1.0 38 1.0
26 35 1.0
27 29 1.0 31 1.0 33
1.0
28 29 1.0 30 1.0 36 1.0
29 30 1.0 31 1.0 32
1.0
30 31 1.0 32 1.0 36 1.0 37 1.0
31 32 1.0 33 1.0 34
1.0
32 33 1.0 34 1.0 36 1.0 37 1.0
33 34 1.0 35
1.0
34 35 1.0 37 1.0
35
36 37 1.0 38 1.0
37
38 1.0
38
39 50 1.0
40 42 1.0 50 2.0 41
1.0
41 52 1.5 53 1.5
42 44 2.0 43 1.0
43
44
46 1.0 45 1.0
45
46 48 2.0 47 1.0
47 51
1.0
48 50 1.0 49
1.0
49
50
51
52
53
H C S O
0
aug-cc-pvdz
****
Ag 0
S 8
1.00
180.0750000
0.0008490
21.8987000
-0.0654500
13.8670000
0.2977650
6.1426300
-0.7531210
1.4381400
0.8811750
0.6483820
0.4351760
0.1288820
0.0147380
0.0457380
-0.0013990
S 8 1.00
180.0750000
-0.0002030
21.8987000
0.0157230
13.8670000
-0.0792290
6.1426300
0.2226340
1.4381400
-0.3491960
0.6483820 -0.2559780
0.1288820
0.5486660
0.0457380
0.6181030
S 8 1.00
180.0750000 -0.0008620
21.8987000
0.0525460
13.8670000
-0.2081000
6.1426300
0.5249720
1.4381400
-1.2701730
0.6483820
0.5393730
0.1288820
1.6533910
0.0457380
-1.5839750
S 1 1.00
0.0457380 1.0000000
S
1 1.00
0.0162000
1.0000000
P 7 1.00
11.8751000
0.1162480
8.0024500
-0.3072860
2.0176600
0.5157360
0.9542300
0.5031040
0.4231180 0.1420950
0.1358850
0.0051530
0.0454010
0.0001040
P 7 1.00
11.8751000 -0.0282840
8.0024500
0.0783470
2.0176600
-0.1567410
0.9542300
-0.1886250
0.4231180
0.0635650
0.1358850
0.5817780
0.0454010 0.4999110
P
7 1.00
11.8751000
-0.0528570
8.0024500
0.1470390
2.0176600
-0.3129730
0.9542300 -0.3708280
0.4231180
0.4236290
0.1358850
0.7536550
0.0454010
0.0708700
P 1 1.00
0.0454010
1.0000000
P 1 1.00
0.0152000
1.0000000
D 6
1.00
26.4320000
0.0034790
11.0345000
-0.0138480
2.7378700
0.2545990
1.1957500
0.4498490
0.4820420 0.3757380
0.1729080
0.1458790
D 6 1.00
26.4320000
-0.0047330
11.0345000
0.0190700
2.7378700
-0.4332980
1.1957500
-0.4445680
0.4820420
0.4914420
0.1729080
0.5728660
D 1
1.00
0.1729080
1.0000000
D 1 1.00
0.0620000
1.0000000
F 1
1.00
1.3299000
1.0000000
F 1 1.00
0.4449000
1.0000000
****
Ag
0
Ag-ECP 4 28
g potential
1
2 1.0000000
0.0000000
s-g potential
2
2 12.5677140
255.0547710
2
6.9976620 36.9833930
p-g
potential
4
2 11.3164960
60.7157050
2 10.9580630
121.4438890
2 7.1114000
10.1718660
2 6.7733190
20.4865640
d-g potential
4
2
8.9284370
29.5049380
2 11.1025670
44.0187360
2 5.5432120
5.3683330
2 3.9288350
7.4083750
f-g potential
2
2
11.0129130
-12.6234030
2 11.0198980
-16.7643270
Your
help will be appreciated.
Kind
regards
Nikiwe Mhlanga
Scientist
Mintek
Randburg
South Africa