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zjx187金虫 (小有名气)
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[求助]
高斯求助
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Variable 51 has invalid number of steps -1.求教各位大神，这是什么问题？ 下面是输入文件 %chk=1jr.chk %mem=10MW %nprocshared=1 #p freq oniom(b3lyp/3-21g:uff) opt=(z-matrix,tight,maxcyc=500) scf=maxcyc=500 Title Card Required 0 2 0 2 0 2 O-O_2 0 -0.39464600 6.62569000 3.12499600 L Si-Si3 0 X1 -3.74909900 -2.47917100 L Si-Si3 0 X2 Y1 0.32009000 L Si-Si3 1 B3 2 A2 3 D1 0 L Si-Si3 4 B4 1 A3 2 D2 0 L Si-Si3 3 B5 2 A4 1 D3 0 L O-O_2 3 B6 2 A5 1 D4 0 L O-O_2 3 B7 2 A6 1 D5 0 L O-O_2 4 B8 1 A7 5 D6 0 L O-O_2 6 B9 3 A8 2 D7 0 L O-O_2 3 B10 2 A9 1 D8 0 L O-O_2 3 B11 2 A10 1 D9 0 L O-O_2 2 B12 1 A11 5 D10 0 L O-O_2 6 B13 3 A12 2 D11 0 L H-H_ 20 Si-Si3 9 B14 4 A13 1 D12 0 L Si-Si3 15 B15 9 A14 4 D13 0 L O-O_2 16 B16 15 A15 9 D14 0 L O-O_2 13 B17 2 A16 1 D15 0 L O-O_2 14 B18 6 A17 3 D16 0 L H-H_ 20 Si-Si3 14 B19 6 A18 3 D17 0 H Si-Si3 13 B20 2 A19 1 D18 0 L O-O_2 21 B21 13 A20 2 D19 0 L H-H_ 20 Si-Si3 5 B22 4 A21 1 D20 0 H Al-Al3 20 B23 14 A22 6 D21 0 H Si-Si3 21 B24 13 A23 2 D22 0 L Si-Si3 25 B25 21 A24 13 D23 0 H O-O_2 23 B26 5 A25 4 D24 0 H O-O_2 20 B27 14 A26 6 D25 0 H O-O_2 25 B28 21 A27 13 D26 0 L O-O_2 26 B29 25 A28 21 D27 0 L H-H_ 26 O-O_2 26 B30 25 A29 21 D28 0 H O-O_2 23 B31 5 A30 4 D29 0 L H-H_ 23 O-O_2 16 B32 15 A31 9 D30 0 L H-H_ 23 O-O_2 4 B33 1 A32 5 D31 0 L H-H_ 26 O-O_2 26 B34 25 A33 21 D32 0 L H-H_ 26 O-O_2 25 B35 21 A34 13 D33 0 L O-O_2 24 B36 20 A35 14 D34 0 H O-O_2 25 B37 21 A36 13 D35 0 L O-O_2 15 B38 9 A37 4 D36 0 L O-O_2 6 B39 3 A38 2 D37 0 L Si-Si3 2 B40 1 A39 5 D38 0 L Si-Si3 41 B41 2 A40 1 D39 0 L Si-Si3 4 B42 1 A41 5 D40 0 L Si-Si3 5 B43 4 A42 1 D41 0 L Si-Si3 42 B44 41 A43 2 D42 0 L Si-Si3 6 B45 3 A44 2 D43 0 L O-O_2 42 B46 41 A45 2 D44 0 L O-O_2 42 B47 41 A46 2 D45 0 L O-O_2 43 B48 4 A47 1 D46 0 L O-O_2 45 B49 42 A48 41 D47 0 L O-O_2 45 B50 42 A49 41 D48 0 L O-O_2 42 B51 41 A50 2 D49 0 L O-O_2 42 B52 41 A51 2 D50 0 L O-O_2 45 B53 42 A52 41 D51 0 L O-O_2 41 B54 2 A53 1 D52 0 L O-O_2 46 B55 6 A54 3 D53 0 L O-O_2 45 B56 42 A55 41 D54 0 L Si-Si3 40 B57 6 A56 3 D55 0 L Si-Si3 55 B58 41 A57 2 D56 0 L O-O_2 59 B59 55 A58 41 D57 0 L Si-Si3 1 B60 44 A59 5 D58 0 L Si-Si3 58 B61 40 A60 6 D59 0 L Si-Si3 43 B62 4 A61 1 D60 0 L O-O_2 61 B63 1 A62 62 D61 0 L O-O_2 58 B64 40 A63 6 D62 0 L O-O_2 59 B65 55 A64 41 D63 0 L O-O_2 63 B66 43 A65 4 D64 0 L O-O_2 63 B67 43 A66 4 D65 0 L O-O_2 61 B68 1 A67 64 D66 0 L O-O_2 61 B69 1 A68 64 D67 0 L O-O_2 43 B70 4 A69 1 D68 0 L O-O_2 63 B71 43 A70 4 D69 0 L O-O_2 23 B72 5 A71 4 D70 0 L H-H_ 23 O-O_2 41 B73 2 A72 1 D71 0 L O-O_2 6 B74 3 A73 2 D72 0 L O-O_2 4 B75 1 A74 61 D73 0 L O-O_2 5 B76 4 A75 1 D74 0 L H-H_ 1 B77 61 A76 69 D75 0 L H-H_ 4 B78 1 A77 61 D76 0 L H-H_ 5 B79 4 A78 1 D77 0 L H-H_ 40 B80 6 A79 3 D78 0 L H-H_ 43 B81 4 A80 1 D79 0 L H-H_ 44 B82 5 A81 4 D80 0 L H-H_ 50 B83 45 A82 42 D81 0 L H-H_ 54 B84 45 A83 42 D82 0 L H-H_ 57 B85 45 A84 42 D83 0 L H-H_ 62 B86 58 A85 40 D84 0 L H-H_ 70 B87 61 A86 1 D85 0 L H-H_ 72 B88 63 A87 43 D86 0 L H-H_ 73 B89 23 A88 5 D87 0 L H-H_ 2 B90 1 A89 61 D88 0 L H-H_ 8 B91 3 A90 2 D89 0 L H-H_ 10 B92 6 A91 3 D90 0 L H-H_ 12 B93 3 A92 2 D91 0 L H-H_ 15 B94 9 A93 4 D92 0 L H-H_ 16 B95 15 A94 9 D93 0 L H-H_ 16 B96 15 A95 9 D94 0 L H-H_ 18 B97 13 A96 2 D95 0 L H-H_ 19 B98 14 A97 6 D96 0 L H-H_ 36 B99 25 A98 21 D97 0 L H-H_ 38 B100 25 A99 21 D98 0 L H-H_ 39 B101 15 A100 9 D99 0 L H-H_ 41 B102 2 A101 1 D100 0 L H-H_ 48 B103 42 A102 41 D101 0 L H-H_ 53 B104 42 A103 41 D102 0 L H-H_ 59 B105 55 A104 41 D103 0 L H-H_ 66 B106 59 A105 55 D104 0 L H-H_ 67 B107 63 A106 43 D105 0 L Si- 37 B108 24 A107 20 D106 0 H H-H_ 109 B109 37 A108 24 D107 0 L H-H_ 109 H-H_ 109 B110 37 A109 24 D108 0 L H-H_ 109 B111 37 A110 24 D109 0 L H-H_ 109 Si-Si3 13 B112 2 A111 1 D110 0 H Cl-Cl--1.000000 113 B113 13 A112 2 D111 0 H Cl-Cl--1.000000 29 B114 25 A113 21 D112 0 H Cl-Cl--1.000000 113 B115 13 A114 2 D113 0 H C-C_3 55 B116 41 A115 2 D114 0 H H-H_ 117 B117 55 A116 41 D115 0 H H-H_ 117 B118 55 A117 41 D116 0 H H-H_ 117 B119 55 A118 41 D117 0 H B19 1.56522639 B22 3.13465987 B23 3.14426684 B25 2.91255822 B26 1.63991241 B27 1.61227984 B30 1.66580252 B36 1.85392926 B108 1.59300567 B112 5.00507212 B113 2.16000000 B114 3.21850723 B115 2.16000000 B116 6.13195051 B117 1.07000000 B118 1.07000000 B119 1.07000000 A18 150.00842719 A21 109.76871656 A22 124.44809691 A24 109.93714637 A25 110.64594782 A26 110.18008628 A29 89.79557671 A35 104.48041106 A111 121.28188849 A112 154.42976621 A113 92.35440191 A114 59.78479669 A115 106.49247874 A116 165.87072016 A117 80.48431483 A118 75.09410159 D17 -8.51329731 D20 115.83075285 D21 172.19969814 D23 99.17447136 D24 -30.94844599 D25 -178.27488941 D28 25.23472886 D34 149.17695386 D106 -62.59709036 D110 -4.82218137 D111 -99.15418943 D112 141.89986751 D113 -28.02358323 D114 -38.67444108 D115 136.53465406 D116 0.59135570 D117 -112.63551624 B24 3.13164782 B20 1.51592473 B21 1.55545883 B28 1.56766971 B29 1.59046787 B31 1.53127715 B32 1.64721822 B33 1.60184063 B34 1.52792825 B35 1.55371706 B37 1.60991728 B38 1.61466070 B39 6.65401971 B40 3.20720018 B41 3.10274396 B42 3.09960072 B43 3.07160027 B44 4.76482644 B45 3.01979911 B46 1.58158554 B47 1.63064477 B48 1.58195582 B49 1.65364720 B50 1.53389939 B51 1.51496984 B52 1.52997728 B53 1.56380224 B54 1.56550334 B55 1.62451005 B56 1.56880732 B57 1.58497146 B58 1.51592541 B59 1.55545843 B60 1.62560275 B61 3.03096821 B62 3.03949500 B63 1.58912650 B64 1.56675841 B65 1.60225860 B66 1.59046826 B67 1.55425586 B68 1.53127614 B69 1.66955256 B70 1.60184127 B71 1.52792879 B72 1.62560112 B73 1.63945016 B74 1.59313187 B75 1.59489155 B76 1.60675333 B77 1.10998232 B78 1.54008652 B79 1.54004387 B80 1.11001269 B81 1.54008632 B82 1.54004428 B83 1.10991149 B84 1.11003712 B85 1.11000742 B86 1.54010776 B87 1.11008637 B88 1.11004798 B89 1.10999005 B90 1.54002760 B91 1.11000823 B92 1.10995070 B93 1.11000199 B94 1.54002115 B95 1.53995617 B96 1.53992984 B97 1.11002843 B98 1.10995592 B99 1.11002691 B100 1.10996985 B101 1.10999190 B102 1.54002706 B103 1.11004475 B104 1.10995130 B105 1.54001603 B106 1.11001607 B107 1.10996752 B109 1.50901649 B110 1.58525587 B111 1.52034137 A27 9.01190299 A28 28.36828868 A23 120.77932906 A30 11.53365970 A31 116.47258559 A32 121.24173692 A33 121.93574774 A34 116.46084118 A19 149.58167944 A20 108.78134202 A108 132.45833246 A109 99.86960025 A110 104.72721326 A36 98.32212213 A37 152.79384343 A38 110.69943855 A39 61.44584164 A40 105.22284123 A41 46.23505766 A42 90.25779365 A43 138.54877126 A44 107.03999742 A45 11.81440039 A46 120.65177678 A47 103.17242369 A48 75.95457926 A49 46.05377237 A50 96.79429218 A51 103.90036533 A52 83.11074888 A53 120.17122139 A54 126.32051961 A55 156.87504927 A56 47.50002862 A57 149.58166271 A58 108.78138431 A59 34.86734303 A60 109.22773768 A61 138.85265122 A62 112.22057153 A63 116.86439529 A64 114.40935101 A65 118.80455996 A66 113.76414450 A67 120.44330278 A68 97.65676613 A69 122.07398017 A70 94.02319856 A71 127.50613935 A72 12.00406506 A73 106.19912685 A74 51.00355324 A75 97.51168666 A76 109.47122469 A77 130.29323763 A78 115.67617596 A79 93.65718530 A80 101.38824857 A81 102.11436554 A82 109.47377001 A83 109.47119642 A84 109.46957008 A85 100.45571068 A86 109.46929985 A87 109.47120190 A88 109.47239447 A89 156.98831558 A90 109.46785543 A91 109.46782693 A92 109.47124406 A93 92.52821311 A94 110.82807017 A95 106.87073811 A96 141.40401362 A97 145.28873684 A98 109.47503573 A99 109.47527307 A100 109.47456080 A101 109.12660612 A102 109.46990644 A103 109.47516297 A104 110.24836187 A105 109.46853469 A106 109.47122959 A107 178.53123166 D26 45.41208352 D27 -133.09298933 D22 134.97908965 D18 141.36818348 D19 -104.05277240 D16 -47.26072751 D1 125.05604810 D2 -121.45038693 D3 -10.98967490 D4 141.77047276 D5 118.91348698 D6 6.44627528 D7 -169.17059363 D8 1.77326102 D9 -124.06239545 D10 5.81874374 D11 -65.79301162 D12 160.91282382 D13 -177.62018677 D14 -66.19203438 D15 158.34148511 D29 -116.72483532 D30 26.61064821 D31 107.76606081 D32 130.55582934 D33 -43.91063668 D35 -156.44966865 D36 -79.93383160 D37 61.15254723 D38 -144.89224651 D39 -75.81937115 D40 -146.03415027 D41 -23.79635048 D42 71.34303104 D43 71.17140479 D44 -83.06743496 D45 -60.21042475 D46 24.57006706 D47 -130.37464784 D48 10.65835377 D49 56.92978097 D50 -177.23455770 D51 118.05818329 D52 31.06939730 D53 -125.42827528 D54 -31.80696728 D55 -103.47101884 D56 -171.17280594 D57 104.05265592 D58 -128.15353088 D59 -147.19857754 D60 -89.20099212 D61 -20.37356378 D62 -129.88575231 D63 -141.86324463 D64 -47.88715177 D65 77.23970127 D66 -119.21282593 D67 129.69589248 D68 -104.31889680 D69 -176.36278854 D70 -172.21292130 D71 68.73708791 D72 51.77005891 D73 -8.37717145 D74 -8.27496721 D75 18.92046110 D76 71.74701506 D77 -127.38931000 D78 143.30006938 D79 136.09933496 D80 -116.36728131 D81 35.84455761 D82 -5.19945116 D83 9.65164103 D84 -10.86896325 D85 115.80885832 D86 8.95282299 D87 -96.65114849 D88 -13.53227879 D89 29.49774640 D90 104.20692392 D91 138.69958433 D92 68.53701060 D93 -97.68883445 D94 144.58302702 D95 -161.82992364 D96 132.70868812 D97 -154.93538048 D98 114.36910145 D99 -139.83724905 D100 156.98285289 D101 -28.99696971 D102 35.88757285 D103 -16.94551454 D104 -96.94099086 D105 -18.94686514 D107 -132.05648308 D108 -17.92025729 D109 74.87028992 Y1 -4.78297900 A2 48.96899312 A3 48.82830708 A4 98.37915406 A5 11.81438628 A6 120.65180415 A7 61.19140928 A8 104.84419343 A9 96.79425990 A10 103.90039534 A11 65.78239339 A12 105.84220660 A13 82.41660397 A14 70.63706289 A15 3.03630899 A16 116.48525868 A17 122.47709266 X1 -2.63377800 X2 -3.48363100 B3 8.21626297 B4 3.11155703 B5 3.09992610 B6 1.58158589 B7 1.63064430 B8 1.58195586 B9 1.64165718 B10 1.51497013 B11 1.52997706 B12 1.56550297 B13 1.62450987 B14 4.56583712 B15 3.14801547 B16 1.55545879 B17 2.63754987 B18 2.58594811 |
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