总是不收敛啊 求指点
%chk=10_C21H44.chk
%nprocshared=2
%mem=100MW
# opt freq b3lyp/6-311+g nosymm geom=connectivity iop(5/22=20) geom=check
guess=read
scf=(noincfock,conver=11,maxcyc=1025)
C21H44
0 1
C -0.79930318 -1.88317018 0.00000000
C -2.04854318 -0.99982518 -0.00000004
C 0.44993682 -0.99982518 0.00000004
C -3.29778318 -1.88317018 0.00000005
C 1.69917682 -1.88317018 -0.00000005
C -4.54702318 -0.99982518 -0.00000011
C 2.94841682 -0.99982518 0.00000011
C -5.79626318 -1.88317018 0.00000011
C 4.19765682 -1.88317018 -0.00000011
C -7.04550318 -0.99982518 -0.00000018
C 5.44689682 -0.99982518 0.00000018
C -8.29474318 -1.88317018 0.00000016
C 6.69613682 -1.88317018 -0.00000016
C -9.54398318 -0.99982518 -0.00000025
C 7.94537682 -0.99982518 0.00000025
C -10.79322318 -1.88317018 0.00000021
C 9.19461682 -1.88317018 -0.00000021
C -12.04250318 -0.99982518 -0.00000033
C 10.44389682 -0.99982518 0.00000033
C -13.29170318 -1.88317018 0.00000027
C 11.69309682 -1.88317018 -0.00000027
H -0.79930321 -2.51247918 0.88998100
H -0.79930315 -2.51247918 -0.88998100
H -2.04854318 -0.37050918 0.88998100
H -2.04854318 -0.37050918 -0.88998100
H 0.44993682 -0.37050918 -0.88998100
H 0.44993682 -0.37050918 0.88998100
H -3.29778318 -2.51247918 -0.88998100
H -3.29778318 -2.51247918 0.88998200
H 1.69917682 -2.51247918 0.88998100
H 1.69917682 -2.51247918 -0.88998200
H -4.54702318 -0.37050918 0.88998100
H -4.54702318 -0.37050918 -0.88998200
H 2.94841682 -0.37050918 -0.88998100
H 2.94841682 -0.37050918 0.88998200
H -5.79626318 -2.51247918 -0.88998100
H -5.79626318 -2.51247918 0.88998200
H 4.19765682 -2.51247918 0.88998100
H 4.19765682 -2.51247918 -0.88998200
H -7.04550318 -0.37050918 0.88998100
H -7.04550318 -0.37050918 -0.88998200
H 5.44689682 -0.37050918 -0.88998100
H 5.44689682 -0.37050918 0.88998200
H -8.29474318 -2.51247918 -0.88998100
H -8.29474318 -2.51247918 0.88998200
H 6.69613682 -2.51247918 0.88998100
H 6.69613682 -2.51247918 -0.88998200
H -9.54398318 -0.37050918 0.88998100
H -9.54398318 -0.37050918 -0.88998200
H 7.94537682 -0.37050918 -0.88998100
H 7.94537682 -0.37050918 0.88998200
H -10.79322318 -2.51247918 -0.88998100
H -10.79322318 -2.51247918 0.88998200
H 9.19461682 -2.51247918 0.88998100
H 9.19461682 -2.51247918 -0.88998200
H -12.04250318 -0.37050918 0.88998100
H -12.04250318 -0.37050918 -0.88998200
H 10.44389682 -0.37050918 -0.88998100
H 10.44389682 -0.37050918 0.88998200
H -13.29170318 -2.51247918 -0.88998100
H -13.29170318 -2.51247918 0.88998200
H -14.18170318 -1.25385918 -0.00000010
H 11.69309682 -2.51247918 0.88998100
H 11.69309682 -2.51247918 -0.88998200
H 12.58309682 -1.25385918 0.00000010
O -3.74245949 4.26537038 -0.01539350
O -1.32667507 4.25568426 0.01539349
C -2.53456728 4.26052737 0.00000001
1 2 1.0 3 1.0 22 1.0 23 1.0
2 4 1.0 24 1.0 25 1.0
3 5 1.0 26 1.0 27 1.0
4 6 1.0 28 1.0 29 1.0
5 7 1.0 30 1.0 31 1.0
6 8 1.0 32 1.0 33 1.0
7 9 1.0 34 1.0 35 1.0
8 10 1.0 36 1.0 37 1.0
9 11 1.0 38 1.0 39 1.0
10 12 1.0 40 1.0 41 1.0
11 13 1.0 42 1.0 43 1.0
12 14 1.0 44 1.0 45 1.0
13 15 1.0 46 1.0 47 1.0
14 16 1.0 48 1.0 49 1.0
15 17 1.0 50 1.0 51 1.0
16 18 1.0 52 1.0 53 1.0
17 19 1.0 54 1.0 55 1.0
18 20 1.0 56 1.0 57 1.0
19 21 1.0 58 1.0 59 1.0
20 60 1.0 61 1.0 62 1.0
21 63 1.0 64 1.0 65 1.0
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 68 2.0
67 68 2.0
68
结果后半部分
Matrix for removal 19 Erem= -1015.30092770099 Crem= 0.000D+00
EnCoef did 72 forward-backward iterations
Matrix for removal 18 Erem= -1015.30092770099 Crem= 0.000D+00
>>>>>>>>>> Convergence criterion not met.
SCF Done: E(RB3LYP) = -1015.30092770 A.U. after 1026 cycles
Convg = 0.1879D-07 -V/T = 2.0033
Convergence failure -- run terminated.
Error termination via Lnk1e in /home/gx//g09/l502.exe at Wed Oct 9
10:50:51 2013.
Job cpu time: 1 days 17 hours 46 minutes 25.7 seconds.
File lengths (MBytes): RWF= 120 Int= 0 D2E= 0 Chk= 5
Scr= 1
--
FROM 218.94.124.*