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 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83
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%chk=PhCCCC_un.chk
%mem=6GB
%nproc=8
#p ub3lyp/sto-3g pop=full iop(3/33=1,3/36=-1) nosym
Notitle
1 2
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
H,2,B5,1,A4,5,D3,0
H,3,B6,2,A5,1,D4,0
H,5,B7,4,A6,3,D5,0
C,4,B8,3,A7,2,D6,0
C,9,B9,4,A8,3,D7,0
H,10,B10,9,A9,4,D8,0
H,9,B11,4,A10,3,D9,0
H,10,B12,9,A11,4,D10,0
C,1,B13,2,A12,3,D11,0
H,14,B14,1,A13,2,D12,0
C,14,B15,1,A14,2,D13,0
H,16,B16,14,A15,1,D14,0
H,16,B17,14,A16,1,D15,0
C,5,B18,4,A17,3,D16,0
H,19,B19,5,A18,4,D17,0
Variables:
B1=1.42115359
B2=1.4021734
B3=1.42244766
B4=1.42115359
B5=1.09761941
B6=1.09866227
B7=1.09761941
B8=1.49760663
B9=1.34426798
B10=1.09599008
B11=1.10040656
B12=1.09622825
B13=1.49760663
B14=1.10040656
B15=1.34426798
B16=1.09599008
B17=1.09622825
B18=1.4021734
B19=1.09866227
A1=120.85704891
A2=121.35373441
A3=117.78921668
A4=119.76455629
A5=119.62884041
A6=119.76455629
A7=119.17161712
A8=126.5934113
A9=122.64703396
A10=114.43382075
A11=121.22829314
A12=123.0391662
A13=114.43382075
A14=126.5934113
A15=122.64703396
A16=121.22829314
A17=120.85704891
A18=119.62884041
D1=0.
D2=0.
D3=180.
D4=180.
D5=180.
D6=180.
D7=180.
D8=0.
D9=0.
D10=180.
D11=180.
D12=180.
D13=0.
D14=0.
D15=180.
D16=0.
D17=180.
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