optimized structure with ~re bond lengths
C
C,1,B1
H,1,B2,2,A1
H,1,B3,2,A2,3,D1,0
H,1,B4,2,A3,3,D2,0
C,2,B5,1,A4,3,D3,0
H,2,B6,1,A5,6,D4,0
H,2,B7,1,A6,6,D5,0
C,6,B8,2,A7,1,D6,0
H,6,B9,2,A8,1,D7,0
H,6,B10,2,A9,1,D8,0
H,9,B11,6,A10,2,D9,0
H,9,B12,6,A11,2,D10,0
C,9,B13,6,A12,2,D11,0
Cl,14,B14,9,A13,6,D12,0
O,14,B15,9,A14,6,D13,0
Variables:
B1=1.5209
B2=1.0901
B3=1.0909
B4=1.0909
B5=1.5207
B6=1.0941
B7=1.0941
B8=1.5172
B9=1.0928
B10=1.0928
B11=1.0937
B12=1.0937
B13=1.4995
B14=1.8042
B15=1.1846
A1=111.34552488
A2=110.67811233
A3=110.67811233
A4=112.20168971
A5=109.69616765
A6=109.69616765
A7=111.91507606
A8=109.79736368
A9=109.79736368
A10=111.57277389
A11=111.57277389
A12=112.75940584
A13=111.93871271
A14=127.49395564
D1=120.20926628
D2=-120.20926628
D3=180.
D4=121.56544295
D5=-121.56544295
D6=180.
D7=-58.4043862
D8=58.4043862
D9=-59.13934445
D10=59.13934445
D11=180.
D12=180.
D13=0.
optimized structure with ~re bond lengths.
C
C,1,B1
H,1,B2,2,A1
H,1,B3,2,A2,3,D1,0
H,1,B4,2,A3,3,D2,0
C,2,B5,1,A4,3,D3,0
H,2,B6,1,A5,6,D4,0
H,2,B7,1,A6,6,D5,0
C,6,B8,2,A7,1,D6,0
H,6,B9,2,A8,1,D7,0
H,6,B10,2,A9,1,D8,0
H,9,B11,6,A10,2,D9,0
H,9,B12,6,A11,2,D10,0
C,9,B13,6,A12,2,D11,0
Cl,14,B14,9,A13,6,D12,0
O,14,B15,9,A14,6,D13,0
Variables:
B1=1.5209
B2=1.0901
B3=1.0909
B4=1.0909
B5=1.5207
B6=1.0941
B7=1.0941
B8=1.5172
B9=1.0928
B10=1.0928
B11=1.0937
B12=1.0937
B13=1.4995
B14=1.8042
B15=1.1846
A1=111.45646597
A2=110.79826379
A3=110.79826379
A4=112.09783214
A5=109.74622315
A6=109.74622315
A7=111.73864285
A8=109.89626416
A9=109.89626416
A10=111.77181322
A11=111.77181322
A12=112.81663871
A13=111.73799663
A14=127.93950785
D1=120.21223358
D2=-120.21223358
D3=180.
D4=121.68646327
D5=-121.68646327
D6=180.
D7=-58.33997238
D8=58.33997238
D9=-59.14041648
D10=59.14041648
D11=180.
D12=180.
D13=0.