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清风凌云007金虫 (小有名气)
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[求助]
TD-OPT计算出错
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最近做的一个TD-OPT计算，老是出错，在论坛上也看了不少帖子，改了两次了还是出错了，现在又改了在计算中，不知道行不行，请各位大神驻足指点，多谢啦! 以下是部分输入和输出文件： 输入： # b3lyp/6-31g(d) td=(nstates=30,root=2,direct) opt=(maxstep=10) Title Card Required 1 1 C C 1 B1 C 1 B2 2 A1 C 1 B3 3 A2 2 D1 0 C 1 B4 3 A3 4 D2 0 C 1 B5 5 A4 3 D3 0 C 3 B6 1 A5 5 D4 0 C 4 B7 1 A6 5 D5 0 C 6 B8 1 A7 5 D6 0 C 7 B9 3 A8 1 D7 0 C 2 B10 1 A9 5 D8 0 C 2 B11 1 A10 5 D9 0 C 9 B12 6 A11 1 D10 0 C 13 B13 9 A12 6 D11 0 C 14 B14 13 A13 9 D12 0 C 15 B15 14 A14 13 D13 0 C 10 B16 7 A15 3 D14 0 C 17 B17 10 A16 7 D15 0 C 8 B18 4 A17 1 D16 0 C 5 B19 1 A18 3 D17 0 C 18 B20 17 A19 10 D18 0 C 12 B21 2 A20 1 D19 0 C 22 B22 12 A21 2 D20 0 C 19 B23 8 A22 4 D21 0 C 10 B24 7 A23 3 D22 0 C 22 B25 12 A24 2 D23 0 C 17 B26 10 A25 7 D24 0 C 25 B27 10 A26 7 D25 0 C 28 B28 25 A27 10 D26 0 C 29 B29 28 A28 25 D27 0 C 29 B30 28 A29 25 D28 0 C 21 B31 18 A30 17 D29 0 C 26 B32 22 A31 12 D30 0 C 28 B33 25 A32 10 D31 0 C 23 B34 22 A33 12 D32 0 C 11 B35 2 A34 1 D33 0 H 2 B36 1 A35 5 D34 0 H 20 B37 5 A36 1 D35 0 H 8 B38 4 A37 1 D36 0 H 8 B39 4 A38 1 D37 0 H 2 B40 1 A39 5 D38 0 H 7 B41 3 A40 1 D39 0 H 6 B42 1 A41 5 D40 0 H 2 B43 1 A42 5 D41 0 H 12 B44 2 A43 1 D42 0 H 6 B45 1 A44 5 D43 0 H 4 B46 1 A45 5 D44 0 H 36 B47 11 A46 2 D45 0 H 4 B48 1 A47 5 D46 0 H 11 B49 2 A48 1 D47 0 H 36 B50 11 A49 2 D48 0 H 11 B51 2 A50 1 D49 0 H 3 B52 1 A51 5 D50 0 H 12 B53 2 A52 1 D51 0 H 5 B54 1 A53 3 D52 0 H 36 B55 11 A54 2 D53 0 H 17 B56 10 A55 7 D54 0 H 21 B57 18 A56 17 D55 0 H 23 B58 22 A57 12 D56 0 H 26 B59 22 A58 12 D57 0 H 27 B60 17 A59 10 D58 0 H 35 B61 23 A60 22 D59 0 H 34 B62 28 A61 25 D60 0 H 25 B63 10 A62 7 D61 0 H 9 B64 6 A63 1 D62 0 H 9 B65 6 A64 1 D63 0 H 13 B66 9 A65 6 D64 0 H 13 B67 9 A66 6 D65 0 H 14 B68 13 A67 9 D66 0 H 14 B69 13 A68 9 D67 0 H 15 B70 14 A69 13 D68 0 H 15 B71 14 A70 13 D69 0 H 16 B72 15 A71 14 D70 0 H 16 B73 15 A72 14 D71 0 H 24 B74 19 A73 8 D72 0 H 24 B75 19 A74 8 D73 0 H 19 B76 8 A75 4 D74 0 H 19 B77 8 A76 4 D75 0 N 34 B78 28 A77 25 D76 0 N 22 B79 12 A78 2 D77 0 N 79 B80 34 A79 28 D78 0 N 1 B81 5 A80 20 D79 0 O 18 B82 17 A81 10 D80 0 O 15 B83 14 A82 13 D81 0 O 19 B84 8 A83 4 D82 0 O 33 B85 26 A84 22 D83 0 O 13 B86 9 A85 6 D84 0 O 24 B87 19 A86 8 D85 0 Na 85 B88 19 A87 8 D86 0 B1 14.9252 B2 1.40787 B3 2.47798 B4 1.40311 B5 2.4738 B6 1.38771 B7 1.5513 B8 1.54735 B9 1.40062 B10 2.91689 B11 1.52733 B12 2.42375 B13 1.52203 B14 2.43874 B15 1.52216 B16 6.43241 B17 1.47574 B18 2.43667 B19 1.39454 B20 1.45791 B21 2.44852 B22 1.42776 B23 1.52227 B24 2.50288 B25 1.41249 B26 1.35381 B27 1.38401 B28 1.47458 B29 1.44268 B30 1.38787 B31 1.35911 B32 1.38787 B33 1.42484 B34 1.37874 B35 1.53428 B36 1.09438 B37 1.0847 B38 1.09788 B39 1.09845 B40 1.09507 B41 1.08313 B42 1.10893 B43 1.09491 B44 1.10183 B45 1.08972 B46 1.09862 B47 1.09478 B48 1.09268 B49 1.09355 B50 1.09564 B51 1.09043 B52 1.08612 B53 1.09521 B54 1.08468 B55 1.0961 B56 1.08629 B57 1.08439 B58 1.08174 B59 1.08058 B60 1.08474 B61 1.08467 B62 1.08203 B63 1.07908 B64 1.09833 B65 1.09706 B66 1.0978 B67 1.09906 B68 1.09811 B69 1.10065 B70 1.10115 B71 1.0983 B72 1.0981 B73 1.09766 B74 1.09816 B75 1.09841 B76 1.09797 B77 1.10013 B78 1.32508 B79 1.3805 B80 1.36187 B81 1.42094 B82 1.23644 B83 1.42944 B84 1.43431 B85 1.36057 B86 1.43257 B87 1.43341 B88 2.2518 A1 57.64801 A2 148.12392 A3 117.63771 A4 140.43503 A5 121.45368 A6 112.04491 A7 131.31479 A8 120.1921 A9 33.77667 A10 26.82991 A11 140.31804 A12 139.09562 A13 138.20981 A14 138.5145 A15 158.03669 A16 149.03915 A17 139.67112 A18 121.15988 A19 115.29202 A20 144.75635 A21 153.80399 A22 138.42144 A23 143.35661 A24 89.45127 A25 32.25906 A26 133.78768 A27 127.54823 A28 119.59966 A29 121.27549 A30 121.23646 A31 120.79051 A32 103.53121 A33 121.37574 A34 109.92546 A35 98.30891 A36 118.87614 A37 109.94036 A38 111.61244 A39 97.99195 A40 120.7847 A41 115.15852 A42 134.93912 A43 109.24072 A44 78.93258 A45 134.73788 A46 111.226 A47 83.25524 A48 138.67761 A49 111.03641 A50 52.16583 A51 120.00937 A52 107.61435 A53 120.97638 A54 110.32567 A55 92.06683 A56 118.31209 A57 120.56148 A58 122.46522 A59 120.12916 A60 118.56354 A61 127.85737 A62 96.1514 A63 110.56714 A64 111.0898 A65 99.48288 A66 85.78379 A67 109.71801 A68 110.64805 A69 91.09377 A70 95.26812 A71 109.45164 A72 109.93138 A73 109.47124 A74 109.41931 A75 85.57469 A76 100.30318 A77 112.41584 A78 32.02039 A79 104.82804 A80 122.31057 A81 121.55798 A82 31.49478 A83 32.2082 A84 115.67319 A85 32.42211 A86 109.2674 A87 106.25479 D1 139.81093 D2 -159.77932 D3 147.46869 D4 1.02798 D5 -56.62116 D6 131.15067 D7 -0.88384 D8 -155.51785 D9 13.90738 D10 -161.68973 D11 14.94627 D12 41.50383 D13 5.29842 D14 133.37137 D15 110.12357 D16 -145.66765 D17 -0.52195 D18 -29.69408 D19 14.52629 D20 -21.60287 D21 -7.11 D22 -167.70907 D23 162.01657 D24 63.65986 D25 -27.35916 D26 -178.77492 D27 -125.78933 D28 53.94611 D29 2.03917 D30 -179.4601 D31 1.01718 D32 -178.38324 D33 98.91524 D34 -112.05603 D35 -177.87827 D36 107.13535 D37 -12.88487 D38 137.54372 D39 179.94847 D40 -21.12553 D41 12.62859 D42 -118.40667 D43 -121.82042 D44 156.80359 D45 -125.12831 D46 51.17912 D47 -93.30336 D48 -4.94152 D49 -160.91863 D50 -176.8685 D51 126.27158 D52 -179.02888 D53 114.71855 D54 -93.40034 D55 -177.53555 D56 1.36338 D57 1.68947 D58 -27.7085 D59 179.43208 D60 -178.63852 D61 150.9871 D62 -46.13604 D63 73.50095 D64 -121.23188 D65 130.51863 D66 167.38679 D67 -73.01996 D68 -118.81983 D69 132.73422 D70 63.86767 D71 -176.80079 D72 -165.09254 D73 -46.07767 D74 -120.26661 D75 132.14441 D76 -0.53044 D77 -14.77253 D78 0.48392 D79 -178.85535 D80 151.23932 D81 10.16556 D82 20.18229 D83 -178.81597 D84 -7.61224 D85 73.70539 D86 145.71819 输出： Convergence on wavefunction: 0.000001000000000 Iteration 1 Dimension 52 NMult 52 CISAX will form 52 AO SS matrices at one time. New state 1 was old state 3 New state 2 was old state 9 New state 3 was old state 11 New state 4 was old state 10 New state 5 was old state 21 New state 6 was old state 25 New state 7 was old state 2 New state 8 was old state 1 New state 9 was old state 23 New state 10 was old state 5 New state 11 was old state 8 New state 12 was old state 22 New state 13 was old state 18 New state 14 was old state 6 New state 15 was old state 20 New state 16 was old state 17 New state 17 was old state 24 New state 18 was old state 4 New state 19 was old state 7 New state 20 was old state 15 New state 21 was old state 13 New state 22 was old state 14 New state 23 was old state 19 New state 24 was old state 12 New state 25 was old state 26 New state 26 was old state 16 Iteration 2 Dimension 104 NMult 104 New state 3 was old state 9 New state 4 was old state 12 New state 5 was old state 14 New state 6 was old state 3 New state 7 was old state 4 New state 8 was old state 10 New state 9 was old state 6 New state 10 was old state 5 No map to state 11 No map to state 12 No map to state 13 No map to state 14 No map to state 15 No map to state 16 No map to state 17 New state 18 was old state 7 New state 19 was old state 8 No map to state 20 No map to state 21 No map to state 22 No map to state 23 New state 24 was old state 11 No map to state 25 No map to state 26 Iteration 3 Dimension 156 NMult 156 New state 1 was old state 5 New state 2 was old state 1 New state 3 was old state 8 New state 4 was old state 3 New state 5 was old state 17 New state 6 was old state 10 New state 7 was old state 4 New state 8 was old state 2 New state 9 was old state 7 New state 10 was old state 6 New state 11 was old state 14 No map to state 12 New state 13 was old state 9 No map to state 14 No map to state 15 New state 16 was old state 22 New state 17 was old state 11 No map to state 18 You need to solve for more vectors in order to follow this state. Error termination via Lnk1e in d:\g09\l914.exe at Mon Mar 09 17:17:55 2015. Job cpu time: 1 days 5 hours 7 minutes 41.0 seconds. File lengths (MBytes): RWF= 5425 Int= 0 D2E= 0 Chk= 1030 Scr= 1 |
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清风凌云007
金虫 (小有名气)
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- 性别: MM
- 专业: 环境污染化学
3楼2015-03-12 15:11:17
清风凌云007
金虫 (小有名气)
- 应助: 2 (幼儿园)
- 金币: 972
- 散金: 20
- 帖子: 123
- 在线: 70.7小时
- 虫号: 2189982
- 注册: 2012-12-16
- 性别: MM
- 专业: 环境污染化学
2楼2015-03-10 09:58:19