PBE1PBE/6-311G(3d,3p) optimized structure.
N
C,1,B1
C,1,B2,2,A1
C,2,B3,1,A2,3,D1,0
C,3,B4,1,A3,2,D2,0
C,4,B5,2,A4,1,D3,0
O,6,B6,4,A5,2,D4,0
H,2,B7,1,A6,3,D5,0
H,3,B8,1,A7,2,D6,0
H,2,B9,1,A8,3,D7,0
H,3,B10,1,A9,2,D8,0
H,4,B11,2,A10,1,D9,0
H,5,B12,3,A11,1,D10,0
H,4,B13,2,A12,1,D11,0
H,5,B14,3,A13,1,D12,0
C,1,B15,2,A14,4,D13,0
H,16,B16,1,A15,2,D14,0
H,16,B17,1,A16,2,D15,0
H,16,B18,1,A17,2,D16,0
Variables:
B1=1.4501106
B2=1.4501106
B3=1.5258942
B4=1.5258942
B5=1.50968288
B6=1.20441191
B7=1.09247096
B8=1.09247096
B9=1.10667641
B10=1.10667641
B11=1.09545405
B12=1.09545405
B13=1.08996542
B14=1.08996542
B15=1.44605131
B16=1.09139411
B17=1.09139411
B18=1.10406012
A1=110.77918573
A2=111.03641882
A3=111.03641882
A4=111.35994032
A5=122.8956188
A6=108.61782688
A7=108.61782688
A8=111.15163142
A9=111.15163142
A10=108.51706714
A11=108.51706714
A12=111.85812061
A13=111.85812061
A14=111.36822645
A15=109.81876328
A16=109.81876328
A17=112.87015861
D1=62.24826233
D2=-62.24826233
D3=-53.04266551
D4=-134.36110674
D5=-177.07005302
D6=177.07005302
D7=-59.78281843
D8=59.78281843
D9=65.02388287
D10=-65.02388287
D11=-175.12113159
D12=175.12113159
D13=-173.21478002
D14=58.55307787
D15=177.24182429
D16=-62.10254892
mPW1PW91/6-311G(3d,3p) optimized structure.
N
C,1,B1
C,1,B2,2,A1
C,2,B3,1,A2,3,D1,0
C,3,B4,1,A3,2,D2,0
C,4,B5,2,A4,1,D3,0
O,6,B6,4,A5,2,D4,0
H,2,B7,1,A6,3,D5,0
H,3,B8,1,A7,2,D6,0
H,2,B9,1,A8,3,D7,0
H,3,B10,1,A9,2,D8,0
H,4,B11,2,A10,1,D9,0
H,5,B12,3,A11,1,D10,0
H,4,B13,2,A12,1,D11,0
H,5,B14,3,A13,1,D12,0
C,1,B15,2,A14,4,D13,0
H,16,B16,1,A15,2,D14,0
H,16,B17,1,A16,2,D15,0
H,16,B18,1,A17,2,D16,0
Variables:
B1=1.45077725
B2=1.45077725
B3=1.52653497
B4=1.52653497
B5=1.50994287
B6=1.20396353
B7=1.09089117
B8=1.09089117
B9=1.10480515
B10=1.10480515
B11=1.09389402
B12=1.09389402
B13=1.08845112
B14=1.08845112
B15=1.44685163
B16=1.08988421
B17=1.08988421
B18=1.102296
A1=110.87409978
A2=111.0127227
A3=111.0127227
A4=111.36571034
A5=122.87922407
A6=108.61205932
A7=108.61205932
A8=111.22738456
A9=111.22738456
A10=108.51877382
A11=108.51877382
A12=111.82557986
A13=111.82557986
A14=111.48280985
A15=109.79733893
A16=109.79733893
A17=112.92833083
D1=62.17025283
D2=-62.17025283
D3=-52.98123369
D4=-134.34025508
D5=-177.22359087
D6=177.22359087
D7=-59.89247227
D8=59.89247227
D9=65.11608805
D10=-65.11608805
D11=-175.0660752
D12=175.0660752
D13=-172.98927864
D14=58.43409652
D15=177.06641464
D16=-62.24974442
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
N 5 B5 4 A4 3 D3 0
C 6 B6 5 A5 4 D4 0
H 7 B7 6 A6 5 D5 0
H 7 B8 6 A7 5 D6 0
H 7 B9 6 A8 5 D7 0
H 5 B10 4 A9 3 D8 0
H 5 B11 4 A10 3 D9 0
H 4 B12 3 A11 2 D10 0
H 4 B13 3 A12 2 D11 0
O 3 B14 2 A13 1 D12 0
H 2 B15 1 A14 6 D13 0
H 2 B16 1 A15 6 D14 0
H 1 B17 6 A16 5 D15 0
H 1 B18 6 A17 5 D16 0
B1 1.52694096
B2 1.51023548
B3 1.51023548
B4 1.52694096
B5 1.45617201
B6 1.45248203
B7 1.08838972
B8 1.08838972
B9 1.10065953
B10 1.10328644
B11 1.09049941
B12 1.08840499
B13 1.09102621
B14 1.21076226
B15 1.08840499
B16 1.09102621
B17 1.09049941
B18 1.10328644
A1 110.53905367
A2 114.06971199
A3 110.53905367
A4 110.68653189
A5 110.30765358
A6 109.53060603
A7 109.53060603
A8 112.41103610
A9 109.34727435
A10 109.77639639
A11 109.59433515
A12 107.59832590
A13 122.96427625
A14 111.68024206
A15 108.33179205
A16 108.72040078
A17 111.08661798
D1 -47.63759767
D2 47.63759767
D3 -54.67119613
D4 -174.71730163
D5 58.96958955
D6 179.39766938
D7 -60.81637054
D8 68.02431882
D9 -174.69368270
D10 171.15035972
D11 -70.47446755
D12 131.89569785
D13 176.96979533
D14 -62.99145569
D15 175.92193440
D16 58.25228319
