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ax Tropane B3P86/6-31G(3d,3p) opt structure
C
C,1,B1
C,2,B2,1,A1
C,3,B3,2,A2,1,D1,0
C,4,B4,3,A3,2,D2,0
C,5,B5,4,A4,3,D3,0
C,6,B6,5,A5,4,D4,0
N,5,B7,4,A6,3,D5,0
H,1,B8,8,A7,5,D6,0
H,5,B9,4,A8,3,D7,0
H,2,B10,1,A9,8,D8,0
H,4,B11,3,A10,2,D9,0
H,2,B12,1,A11,8,D10,0
H,4,B13,3,A12,2,D11,0
H,7,B14,6,A13,5,D12,0
H,6,B15,5,A14,4,D13,0
H,7,B16,6,A15,5,D14,0
H,6,B17,5,A16,4,D15,0
C,8,B18,5,A17,4,D16,0
H,19,B19,8,A18,5,D17,0
H,19,B20,8,A19,5,D18,0
H,19,B21,8,A20,5,D19,0
H,3,B22,2,A21,1,D20,0
H,3,B23,2,A22,1,D21,0
Variables:
B1=1.53533564
B2=1.53340347
B3=1.53340347
B4=1.53533564
B5=1.53818425
B6=1.54910194
B7=1.46545887
B8=1.09519388
B9=1.09519388
B10=1.09539874
B11=1.09539874
B12=1.09607351
B13=1.09607351
B14=1.09124008
B15=1.09124008
B16=1.09297173
B17=1.09297173
B18=1.44132906
B19=1.10273878
B20=1.094285
B21=1.094285
B22=1.09591805
B23=1.09455452
A1=110.98355281
A2=111.87271866
A3=110.98355281
A4=111.88400401
A5=104.02052784
A6=111.99797102
A7=109.54331465
A8=110.14054242
A9=109.97952421
A10=110.28649174
A11=109.15544431
A12=110.19327512
A13=110.77301538
A14=109.94211702
A15=112.66529134
A16=112.01049486
A17=117.60278285
A18=115.78942896
A19=109.16370446
A20=109.16370446
A21=109.04651688
A22=110.42949097
D1=-43.89977886
D2=43.89977886
D3=53.79345473
D4=-89.35532984
D5=-58.39076786
D6=169.16065447
D7=179.43835948
D8=-179.29508195
D9=166.03539865
D10=-63.25068979
D11=-77.1322401
D12=-118.08013847
D13=151.99350468
D14=121.5263518
D15=32.60592205
D16=-62.80374545
D17=62.05226869
D18=-176.56246571
D19=-59.3329969
D20=76.80463169
D21=-167.32906235 |
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