2-I-Thiophene B3PW91/DGDVZP ropt str
0 1
S
C,1,B1
C,1,B2,2,A1
C,2,B3,1,A2,3,D1,0
C,3,B4,1,A3,2,D2,0
H,2,B5,1,A4,3,D3,0
I,3,B6,1,A5,2,D4,0
H,4,B7,2,A6,1,D5,0
H,5,B8,3,A7,1,D6,0
Variables:
B1=1.72343778
B2=1.72929517
B3=1.36913331
B4=1.37083749
B5=1.08295004
B6=2.08937867
B7=1.0851401
B8=1.08430503
A1=91.4469087
A2=111.69046396
A3=111.97143781
A4=120.00293686
A5=120.9092444
A6=123.33719288
A7=123.57062808
D1=0.
D2=0.
D3=180.
D4=180.
D5=180.
D6=180.
1 2 3 4 5 6 7 8 9 0
****
H C S 0
6-311G(df,p)
****
@/users/bill/Bases/6-311G(df)/I.gbs/N
2-I-Thiophene B3PW91/6-31G(2d,3pd)
with DGDVZP on I ropt str
0 1
S
C,1,B1
C,1,B2,2,A1
C,2,B3,1,A2,3,D1,0
C,3,B4,1,A3,2,D2,0
H,2,B5,1,A4,3,D3,0
I,3,B6,1,A5,2,D4,0
H,4,B7,2,A6,1,D5,0
H,5,B8,3,A7,1,D6,0
Variables:
B1=1.7197596
B2=1.72530537
B3=1.36693992
B4=1.36841515
B5=1.08068186
B6=2.08930595
B7=1.0837271
B8=1.08244962
A1=91.46400199
A2=111.64737473
A3=112.01765021
A4=119.80825824
A5=120.62039739
A6=123.42240487
A7=123.54057967
D1=0.
D2=0.
D3=180.
D4=180.
D5=180.
D6=180.
1 2 3 4 5 6 7 8 9 0
****
H C S 0
6-311G(df,p)
****
@/users/bill/Bases/6-311G(df)/I.gbs/N