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$coord
1.33563533585525 2.25482463726339 0.00000000000000 c
-1.28476870875839 2.28418097576623 0.00000000000000 c
-2.62044135240211 0.02945668895693 0.00000000000000 c
-1.33568962253482 -2.25478193042636 0.00000000000000 c
1.28486323189801 -2.28413562334570 0.00000000000000 c
2.62040305801609 -0.02937551736161 0.00000000000000 c
2.37838815893572 4.01494674651861 0.00000000000002 h
-2.28781407786052 4.06729590759061 -0.00000000000001 h
-4.66615317930232 0.05078048840869 -0.00000000000001 h
-2.37852984481245 -4.01486406685016 0.00000000000002 h
2.28797147893243 -4.06719254047447 0.00000000000001 h
4.66611432200716 -0.05298312016949 -0.00000000000002 h
$intdef
# definitions of internal coordinates
1 k 1.0000000000000 stre 7 1 val= 1.88091
2 k 1.0000000000000 bend 7 2 1 val= 0.00000
-1.0000000000000 bend 7 6 1
3 k 1.0000000000000 outp 7 2 6 1 val= 0.00000
4 k 1.0000000000000 stre 8 2 val= 2.21637
5 k 1.0000000000000 bend 8 1 2 val= 3.24900
-1.0000000000000 bend 8 3 2
6 k 1.0000000000000 outp 8 1 3 2 val= 0.00000
7 k 1.0000000000000 stre 9 3 val= 1.90465
8 k 1.0000000000000 bend 9 2 3 val= 0.99083
-1.0000000000000 bend 9 4 3
9 k 1.0000000000000 outp 9 2 4 3 val= 0.00000
10 k 1.0000000000000 stre 10 4 val= 1.99342
11 k 1.0000000000000 bend 10 5 4 val= -3.27917
-1.0000000000000 bend 10 3 4
12 k 1.0000000000000 outp 10 5 3 4 val= 0.00000
13 k 1.0000000000000 stre 11 5 val= 2.08199
14 k 1.0000000000000 bend 11 4 5 val= 3.19233
-1.0000000000000 bend 11 6 5
15 k 1.0000000000000 outp 11 4 6 5 val= 0.00000
16 k 1.0000000000000 stre 12 6 val= 2.17782
17 k 1.0000000000000 bend 12 1 6 val= -1.41865
-1.0000000000000 bend 12 5 6
18 k 1.0000000000000 outp 12 1 5 6 val= 0.00000
19 k 1.0000000000000 stre 1 2 val= 2.61259
20 k 1.0000000000000 stre 2 3 val= 2.65317
21 k 1.0000000000000 stre 3 4 val= 2.75723
22 k 1.0000000000000 stre 4 5 val= 2.62097
23 k 1.0000000000000 stre 5 6 val= 2.74744
24 k 1.0000000000000 stre 6 1 val= 2.61259
25 k -0.5000000000000 bend 1 3 2 val= -1.84068
-0.5000000000000 bend 2 4 3
1.0000000000000 bend 3 5 4
-0.5000000000000 bend 4 6 5
-0.5000000000000 bend 5 1 6
1.0000000000000 bend 6 2 1
26 k 0.8660254037844 bend 1 3 2 val= 0.91677
-0.8660254037844 bend 2 4 3
0.0000000000000 bend 3 5 4
0.8660254037844 bend 4 6 5
-0.8660254037844 bend 5 1 6
0.0000000000000 bend 6 2 1
27 k -1.0000000000000 bend 1 3 2 val= -4.49639
1.0000000000000 bend 2 4 3
-1.0000000000000 bend 3 5 4
1.0000000000000 bend 4 6 5
-1.0000000000000 bend 5 1 6
1.0000000000000 bend 6 2 1
28 k -0.5000000000000 tors 2 3 4 5 val= 0.00000
-0.5000000000000 tors 3 4 5 6
1.0000000000000 tors 4 5 6 1
-0.5000000000000 tors 5 6 1 2
-0.5000000000000 tors 6 1 2 3
1.0000000000000 tors 1 2 3 4
29 k 0.8660254037844 tors 2 3 4 5 val= 0.00000
-0.8660254037844 tors 3 4 5 6
0.0000000000000 tors 4 5 6 1
0.8660254037844 tors 5 6 1 2
-0.8660254037844 tors 6 1 2 3
0.0000000000000 tors 1 2 3 4
30 k -1.0000000000000 tors 2 3 4 5 val= 0.00000
1.0000000000000 tors 3 4 5 6
-1.0000000000000 tors 4 5 6 1
1.0000000000000 tors 5 6 1 2
-1.0000000000000 tors 6 1 2 3
1.0000000000000 tors 1 2 3 4
$end
|
