Sent to CCL by: "sina rastegar" [sina_rastegar1979_._yahoo.com]
hello
i have an optimization problem which is in the scf link.(link l502)
%nprocshared=4
# opt oniom(umpw1pw91/6-311++g(d,p):ub3lyp/3-21g)
Title Card Required
0 1 0 1 0 1
B 0 1.58585500 -1.82270800 -2.63772500 L
C 0 X1 -0.51506100 -2.47950500 L H 5 0.0000
C 0 X2 Y1 -1.48169000 L
C 1 B3 3 A2 2 D1 0 L
C 2 B4 1 A3 3 D2 0 H
C 3 B5 1 A4 2 D3 0 L
H 11 0.0000
C 4 B6 1 A5 3 D4 0 L
C 2 B7 1 A6 3 D5 0 L
C 3 B8 1 A7 2 D6 0 L
C 4 B9 1 A8 3 D7 0 L
C 6 B10 3 A9 1 D8 0 H
C 8 B11 2 A10 1 D9 0 L
B 5 B12 2 A11 1 D10 0 H
B 6 B13 3 A12 1 D11 0 L
C 9 B14 3 A13 1 D12 0 L
C 10 B15 4 A14 1 D13 0 L
B 7 B16 4 A15 1 D14 0 L
C 10 B17 4 A16 1 D15 0 L
C 11 B18 6 A17 3 D16 0 H
C 14 B19 6 A18 3 D17 0 L
C 18 B20 10 A19 4 D18 0 L
B 18 B21 10 A20 4 D19 0 L
C 16 B22 10 A21 4 D20 0 L
B 15 B23 9 A22 3 D21 0 L
C 19 B24 11 A23 6 D22 0 H
C 17 B25 7 A24 4 D23 0 L
C 26 B26 17 A25 7 D24 0 L
C 12 B27 8 A26 2 D25 0 L
H 13 0.0000
B 19 B28 11 A27 6 D26 0 L
H 19 0.0000
C 23 B29 16 A28 10 D27 0 L
C 24 B30 15 A29 9 D28 0 L
C 20 B31 14 A30 6 D29 0 L
C 28 B32 12 A31 8 D30 0 L
B 27 B33 26 A32 17 D31 0 L
C 22 B34 18 A33 10 D32 0 L
C 21 B35 18 A34 10 D33 0 L
C 36 B36 21 A35 18 D34 0 L
C 25 B37 19 A36 11 D35 0 L
H 25 0.0000
C 32 B38 20 A37 14 D36 0 L
C 39 B39 32 A38 20 D37 0 L
C 40 B40 39 A39 32 D38 0 L
C 33 B41 28 A40 12 D39 0 L
C 34 B42 27 A41 26 D40 0 L
C 43 B43 34 A42 27 D41 0 L
C 31 B44 24 A43 15 D42 0 L
C 45 B45 31 A44 24 D43 0 L
C 46 B46 45 A45 31 D44 0 L
C 35 B47 22 A46 18 D45 0 L
C 39 B48 32 A47 20 D46 0 L
B 41 B49 40 A48 39 D47 0 L
C 42 B50 33 A49 28 D48 0 L
B 51 B51 42 A50 33 D49 0 L
B 45 B52 31 A51 24 D50 0 L
C 44 B53 43 A52 34 D51 0 L
B 54 B54 44 A53 43 D52 0 L
C 47 B55 46 A54 45 D53 0 L
C 49 B56 39 A55 32 D54 0 L
C 54 B57 44 A56 43 D55 0 L
C 56 B58 47 A57 46 D56 0 L
C 57 B59 49 A58 39 D57 0 L
Ca 19 B60 11 A59 6 D58 0 H
H 61 B61 19 A60 11 D59 0 H
H 61 B62 19 A61 11 D60 0 H
X1 2.38003100
X2 1.56642000
B3 1.55310875
B4 1.41976076
B5 1.44933813
B6 1.41564073
B7 1.47913179
B8 1.48135236
B9 1.43968521
B10 1.41636224
B11 1.41065845
B12 1.51837290
B13 1.57944043
B14 1.42696239
B15 1.45185999
B16 1.52913065
B17 1.49887927
B18 1.47952310
B19 1.54428880
B20 1.38371471
B21 1.52864907
B22 1.49909578
B23 1.50394395
B24 1.47151482
B25 1.52755988
B26 1.38168426
B27 1.46944080
B28 1.52325757
B29 1.38127377
B30 1.57350182
B31 1.41622292
B32 1.42357761
B33 1.54964456
B34 1.53134770
B35 1.49246923
B36 1.45766652
B37 1.40809662
B38 1.51877271
B39 1.48034543
B40 1.39890321
B41 1.47256783
B42 1.50257451
B43 1.42466424
B44 1.41168861
B45 1.48290140
B46 1.40570635
B47 1.42065882
B48 1.39131518
B49 1.54401397
B50 1.40847374
B51 1.54906135
B52 1.53080783
B53 1.50125572
B54 1.50928430
B55 1.49486606
B56 1.47862640
B57 1.41396911
B58 1.38543439
B59 1.44218636
B60 2.42562964
B61 2.77167492
B62 2.72743093
Y1 -2.76895800
A2 119.59203116
A3 118.64429771
A4 121.46089577
A5 107.45817205
A6 107.04812724
A7 118.47889163
A8 119.10884628
A9 118.36544961
A10 123.12964080
A11 115.73667020
A12 106.55320191
A13 111.31001601
A14 119.86123699
A15 118.80243951
A16 121.72386444
A17 120.34210403
A18 118.73569658
A19 120.09022529
A20 106.96185909
A21 109.50341820
A22 118.64359606
A23 108.51105251
A24 120.02827708
A25 119.04058150
A26 119.21986639
A27 120.96500032
A28 121.73810462
A29 121.27930680
A30 121.05918753
A31 113.18982919
A32 118.99724935
A33 118.84160396
A34 119.87967353
A35 110.05255651
A36 122.26015256
A37 111.09970654
A38 108.16586652
A39 119.05455593
A40 119.68702965
A41 118.47691552
A42 119.03089316
A43 107.61769723
A44 112.51161269
A45 118.95147587
A46 118.13203770
A47 119.12281922
A48 121.34098506
A49 119.24776350
A50 121.00283878
A51 118.05442502
A52 110.78434679
A53 118.10406692
A54 122.66342635
A55 121.89396438
A56 110.64441277
A57 122.33656044
A58 110.72586580
A59 75.77569400
A60 151.45501032
A61 137.82309893
D1 -131.29401077
D2 4.71248206
D3 -4.17451691
D4 139.24599361
D5 -137.90475716
D6 136.31972875
D7 -2.65035711
D8 5.40917783
D9 142.15306462
D10 -134.48111909
D11 148.77187700
D12 -154.33691933
D13 -0.58189534
D14 -145.96400765
D15 143.39371857
D16 142.37055017
D17 -141.27014893
D18 -6.39399844
D19 -147.71544078
D20 149.78071669
D21 139.61638910
D22 -145.49916449
D23 136.99934622
D24 6.01366097
D25 -1.13756326
D26 -5.31665408
D27 -143.42438392
D28 -123.51819190
D29 126.67061740
D30 -145.67329842
D31 -145.05285376
D32 137.84458011
D33 -131.19227318
D34 141.49237696
D35 138.46605674
D36 -139.87911290
D37 3.66002443
D38 142.27756896
D39 141.01812043
D40 0.24012552
D41 8.08909302
D42 143.77994769
D43 -5.27843782
D44 -143.51860138
D45 3.28742012
D46 150.95939862
D47 2.54541959
D48 -144.15543236
D49 9.43493565
D50 -149.79947315
D51 138.58943548
D52 -153.66662567
D53 -0.15948487
D54 -137.23879800
D55 -9.49738507
D56 0.63094265
D57 140.72828435
D58 145.46118960
D59 158.93343134
D60 172.38728935
Annihilation of the first spin contaminant:
S**2 before annihilation 0.0000, after 0.0000
Convergence failure -- run terminated.
Error termination via Lnk1e in /root/g03/l502.exe at Sat Nov 21 07:34:00 2009.
Job cpu time: 6 days 6 hours 42 minutes 19.0 seconds.
File lengths (MBytes): RWF= 359 Int= 0 D2E= 0 Chk= 55 Scr
what should I do in order to solve this error?