Strange for G92 and spartan in optimization of dimethyleacetylene
Dear netters,
I encounter a stupid mistake..It must because I did something
"stupid" wrong. could anybody kindly point out?
I try to optimize the structure of din=methylacetylene, however,
no matter the 2 methyle group is anti conformation or eclipse
conformation..strange) I do
it always turrns out the optimized structure is a saddle point(at
rhf/6-31g level) one of the input file for Gis attached below and another is
just cheange D4=0.0
If I use Spartan4.0 to optimize it, it also turns out a saddle
point. but we know this must be a local minium
Please help!
Thanks in advance!
%chk=butyne
#RHF/sto-3g opt optcyc=100 test
run the optimization of 2-butyne
0 1
C
C 1 Rz
X 1 1.0 2 A1
C 1 R1 3 A1 2 180.0
X 2 1.0 1 A2 3 180.0
C 2 R2 5 A2 1 D1
H 4 RH1 1 AH1 3 D2
H 4 RH2 1 AH2 7 D3
H 4 RH3 1 AH3 7 -D3
H 6 RH4 2 AH4 7 D4
H 6 RH5 2 AH5 10 D5
H 6 RH6 2 AH6 10 -D5
variables:
Rz=1.18
A1=90.0
A2=90.1
R1=1.501
R2=1.5001
RH1=1.094
AH1=109.4
RH2=1.0941
AH2=109.41
RH3=1.942
AH3=109.42
RH4=1.09411
AH4=109.411
RH5=1.09412
AH5=109.412
RH6=1.09413
AH6=109.412
D1=180.0001
D2=180.0011
D3=120.0
D4=180.001243
D5=120.01
--link1--
%chk=butyne
#RHF/sto-3g freq geom=checkpoint guess=read test
freq calculation to confirm the local minium
0 1
--link1--
%chk=butyne
#RHF/6-31g(d) fopt geom=checkpoint guess=read test
further optimize at 6-31g level
0 1
--link1--
%chk=butyne
#RHF/6-31g(d) freq geom=checkpoint guess=read test
freq calculation to confirm the local minium
0 1
xiaopeng
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Chemistry Graduate student
215-2047149(office)
215-5357188(home)
xiaopeng-0at0-astro.ocis.temple.edu
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