1
2
3
4
5
6
7
8
9
10
11
12
13
14
15
16
17
18
19
20
21
22
23
24
25
26
27
28
29
30
|
TITLE
Divinylbenzene optimisiation
GEOMETRY ANGSTROM
-0.29126593 -1.36424454 0.00000000 6 C
-1.32704602 -0.42995272 0.00000000 6 C
-1.03575481 0.93441021 0.00000000 6 C
0.29126593 1.36424454 0.00000000 6 C
1.32704602 0.42995272 0.00000000 6 C
1.03575481 -0.93441021 0.00000000 6 C
-2.37312674 -0.76885967 0.00000000 1 H
-1.85222338 1.67097105 0.00000000 1 H
2.37312674 0.76885967 0.00000000 1 H
1.85222338 -1.67097105 0.00000000 1 H
0.61280896 2.87030233 0.00000000 6 C
1.63138838 3.19801551 0.00000000 1 H
-0.61280896 -2.87030233 0.00000000 6 C
-1.63138838 -3.19801551 0.00000000 1 H
-0.38987895 3.78199526 0.00000000 6 C
-1.41038749 3.46033966 0.00000000 1 H
-0.16025589 4.82706619 0.00000000 1 H
0.38987895 -3.78199526 0.00000000 6 C
1.41038749 -3.46033966 0.00000000 1 H
0.16025589 -4.82706619 0.00000000 1 H
END
BASIS STO3G
RUNTYPE OPTXYZ
SCFTYPE RHF
DFT B3LYP
IPRINT SCF
ENTER
|
