From owner-chemistry@ccl.net Thu Mar 11 05:52:01 2010 From: "sina rastegar sina_rastegar1979..yahoo.com" To: CCL Subject: CCL:G: oniom optimization Message-Id: <-41415-100311054955-6959-8S3XaAaEF0PUM/xF6GO80g~!~server.ccl.net> X-Original-From: "sina rastegar" Date: Thu, 11 Mar 2010 05:49:51 -0500 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?