I'm a student and I recieved a project in which I am supposed to simulate a transition state in an $\mathrm{S_N2}$ reaction.
The first instruction in this project is to use a benchmark reaction in order to establish the best level of theory. The reaction is $\mathrm{S_N2}$ with the following reactants: $\ce{MeCH2Cl + Cl-}$ and with the following level of theory: HF/6-31+G(d,p)
.
In summary this is what I did:
- I used Gaussview to create the reactants (in the same file) and the transition state.
- I saved the files and moved them to Mobaxterm for editing the text and setting the level of theory.
- I condensed all the data into one input file and used the
Opt = QST3
method for simulating the transition state.
I recieved the error:
Constants:
Undefined symbol, angle beta, card 9.
Error termination via Lnk1e in /private/chem/g09E01/g09/l101.exe at Sat Aug 5 09:07:08 2017.
Job cpu time: 0 days 0 hours 0 minutes 0.9 seconds.
File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 3 Scr= 1
Error: segmentation violation
Here is my input file:
%chk=Reactants.chk
%mem=4000MB
%nproc=4
#P opt HF/6-31+G(d,p) Opt=QST3
MeCH2Cl (Chloroethane) + Cl^-
0 1
C
H 1 B1
H 1 B2 2 A1
C 1 B3 3 A2 2 D1 0
H 4 B4 1 A3 3 D2 0
H 4 B5 1 A4 3 D3 0
H 4 B6 1 A5 3 D4 0
Cl 1 B7 4 A6 7 D5 0
Cl 1 B8 4 A7 7 D6 0
B1 1.07000000
B2 1.07000000
B3 1.54000000
B4 1.07000000
B5 1.07000000
B6 1.07000000
B7 1.76000000
B8 2.00000000
A1 109.47122063
A2 109.47122063
A3 109.47122063
A4 109.47122063
A5 109.47122063
A6 109.47122063
A7 115.75316236
D1 120.00000000
D2 -180.00000000
D3 -60.00000000
D4 60.00000000
D5 -60.00000000
D6 120.46043739
Product MeCH2Cl + Cl^-
0 1
C
H 1 B1
H 1 B2 2 A1
C 1 B3 3 A2 2 D1 0
H 4 B4 1 A3 3 D2 0
H 4 B5 1 A4 3 D3 0
H 4 B6 1 A5 3 D4 0
Cl 1 B7 4 A6 7 D5 0
Cl 1 B8 4 A7 7 D6 0
B1 1.07000000
B2 1.07000000
B3 1.54000000
B4 1.07000000
B5 1.07000000
B6 1.07000000
B7 1.76000000
B8 2.00000000
A1 109.47122063
A2 109.47122063
A3 109.47122063
A4 109.47122063
A5 109.47122063
A6 109.47122063
A7 115.75316236
D1 120.00000000
D2 -180.00000000
D3 -60.00000000
D4 60.00000000
D5 -60.00000000
D6 120.46043739
TS MeCH2Cl2
0 2
C
H 1 E1
H 1 E2 2 F1
C 1 E3 3 F2 2 G1 0
H 4 E4 1 F3 3 G2 0
H 4 E5 1 F4 3 G3 0
H 4 E6 1 F5 3 G4 0
Cl 1 E7 4 F6 7 G5 0
Cl 1 E8 4 F7 7 G6 0
E1 1.06999987
E2 1.06999978
E3 1.54000000
E4 1.07000000
E5 1.07000000
E6 1.07000000
E7 2.20000000
E8 2.20000000
F1 120.00007951
F2 119.99972580
F3 109.47120255
F4 109.47120255
F5 109.47123134
F6 90.00004829
F7 90.00004855
G1 180.00000000
G2 59.99830388
G3 179.99831867
G4 -60.00168873
G5 29.99845985
G6 -150.00183223
I also don't know how to format the input file text in a way that it will keep its original form. Thanks for the help. Any guidance would mean a lot to me.
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