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【求助】计算过程中提示输入文件错误
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我在做优化的时候提示输入文件有错误 %Chk=hemei.chk %mem=100MW %nproc=1 Will use up to 1 processors via shared memory. Default route: MaxDisk=2000MB ---------------------------------- # opt am1 nosymm geom=connectivity ---------------------------------- 1——……省略 ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 C 2 B2 1 A1 C 3 B3 2 A2 1 D1 0 C 4 B4 3 A3 2 D2 0 ——……省略 C 40 B42 39 A41 38 D40 0 C 43 B43 40 A42 39 D41 0 C 44 B44 43 A43 40 D42 0 C 45 B45 44 A44 43 D43 0 H 9 B63 8 A62 3 D61 0 H 9 B64 8 A63 3 D62 0 H 23 B74 5 A73 4 D72 0 H 23 B75 5 A74 4 D73 0 H 58 B109 57 A108 2 D107 0 H 58 B110 57 A109 2 D108 0 H 60 B111 59 A110 15 D109 0 H 60 B112 59 A111 15 D110 0 H 60 B113 59 A112 15 D111 0 Variables: B1 1.40119 B2 1.40729 B3 1.40726 B4 1.40603 B5 1.39923 ……省略 D109 -57.00494 D110 63.01357 D111 -177.07526 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4012 estimate D2E/DX2 ! ! R2 R(1,6) 1.3992 estimate D2E/DX2 ! ! R3 R(1,61) 1.0689 estimate D2E/DX2 ! ! R4 R(2,3) 1.4073 estimate D2E/DX2 ! 省略 ! D160 D(45,50,51,52) 87.9456 estimate D2E/DX2 ! ! D161 D(45,50,51,54) -91.5613 estimate D2E/DX2 ! ! D162 D(101,50,51,52) -31.3878 estimate D2E/DX2 ! ! D163 D(50,51,52,53) 150.9943 estimate D2E/DX2 ! ! D164 D(50,51,52,103) -89.0148 estimate D2E/DX2 ! ! D165 D(54,51,52,53) -29.4963 estimate D2E/DX2 ! ! D166 D(51,52,53,105) 61.514 estimate D2E/DX2 ! ! D167 D(103,52,53,105) -58.5337 estimate D2E/DX2 ! ! D168 D(2,57,58,109) -58.8967 estimate D2E/DX2 ! ! D169 D(2,57,58,110) 61.1364 estimate D2E/DX2 ! ! D170 D(15,59,60,112) -57.0049 estimate D2E/DX2 ! ! D171 D(15,59,60,113) 63.0136 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 511 maximum allowed number of steps= 684. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Symmetry turned off by external request. Stoichiometry C47H54O13 Framework group C1[X(C47H54O13)] Deg. of freedom 336 Full point group C1 NOp 1 Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.401192 3 6 0 1.217717 0.000000 2.106611 4 6 0 2.429017 0.066621 1.393390 省略 112 1 0 -0.735086 2.404590 5.732689 113 1 0 -0.121871 0.877120 5.141329 114 1 0 -0.554633 1.052324 6.826556 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0685980 0.0158003 0.0152998 每次算到这儿就提示输入文件有错误，换过基组但是都没有用，不知为什么？ |
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接上贴： 2. Variables: B1 1.40119 B2 1.40729 B3 1.40726 B4 1.40603 B5 1.39923 B6 1.43121 B7 1.43682 B8 1.43766 B9 1.54306 B10 1.39681 B11 1.40828 B12 1.4007 B13 1.35249 B14 1.3986 B15 1.5387 B16 1.53639 B17 1.42977 B18 1.54453 B19 1.54122 B20 1.2581 B21 1.43189 B22 1.53787 B23 1.54421 B24 1.41738 B25 1.42797 B26 1.41302 B27 1.38576 B28 1.34013 B29 1.46082 B30 1.44826 B31 1.50192 B32 1.53981 B33 1.43515 B34 1.5433 B35 1.54416 B36 1.53862 B37 1.53498 B38 1.52955 B39 1.53285 B40 1.40799 B41 1.55451 B42 1.39524 B43 1.39212 B44 1.39494 B45 1.41166 B46 1.43007 B47 1.42982 B48 1.54083 B49 1.53703 B50 1.54106 B51 1.54322 B52 1.42732 B53 1.25909 B54 1.26108 B55 1.53854 B56 1.43197 B57 1.4331 B58 1.42874 B59 1.42805 B60 1.06889 B61 1.0701 B62 0.95923 B63 1.06831 B64 1.06948 B65 1.07148 B66 1.07041 B67 1.06861 B68 1.07184 B69 1.07042 B70 1.06876 B71 0.96145 B72 1.07155 B73 0.96042 B74 1.0722 B75 1.06704 B76 1.07144 B77 1.06955 B78 1.06765 B79 1.06788 B80 1.07031 B81 1.06968 B82 1.06714 B83 0.96125 B84 1.06892 B85 1.0713 B86 1.06941 B87 1.06987 B88 1.07066 B89 1.07002 B90 1.06918 B91 1.07091 B92 1.06921 B93 1.07128 B94 1.07011 B95 1.07058 B96 1.07047 B97 1.06971 B98 1.06934 B99 1.07106 B100 1.06989 B101 1.07068 B102 1.07053 B103 1.06998 B104 0.96147 B105 1.07147 B106 1.0697 B107 1.06984 B108 1.07233 B109 1.06918 B110 1.07047 B111 1.06978 B112 1.07113 B113 1.07147 A1 120.08355 A2 119.3904 A3 119.92836 A4 120.30919 A5 120.26982 A6 119.98712 A7 113.13693 A8 110.97255 A9 121.45857 A10 119.01698 A11 120.09388 A12 120.63842 A13 120.24784 A14 119.39888 A15 121.79342 A16 109.77411 A17 108.39895 A18 109.25544 A19 119.89602 A20 120.14891 A21 119.96141 A22 108.28887 A23 123.62493 A24 119.75444 A25 119.65521 A26 117.84317 A27 118.47316 A28 127.00043 A29 99.09458 A30 129.94302 A31 124.34875 A32 109.96857 A33 110.85908 A34 118.44885 A35 109.6146 A36 109.86884 A37 108.39416 A38 111.30176 A39 121.62532 A40 120.24071 A41 117.99509 A42 120.15332 A43 119.85162 A44 120.28492 A45 109.73542 A46 110.19034 A47 119.74714 A48 117.95655 A49 107.96267 A50 118.99773 A51 109.77104 A52 120.74142 A53 120.94443 A54 109.98347 A55 119.17094 A56 109.65917 A57 119.62039 A58 109.92698 A59 119.90673 A60 120.16218 A61 109.6772 A62 108.85462 A63 109.09292 A64 119.70996 A65 119.86635 A66 109.56267 A67 109.35838 A68 109.40461 A69 109.5884 A70 109.52124 A71 109.34966 A72 109.87779 A73 109.78004 A74 109.71115 A75 120.12719 A76 120.16333 A77 108.74642 A78 113.56891 A79 110.13906 A80 115.15183 A81 107.83993 A82 109.80983 A83 110.39981 A84 108.45927 A85 109.69055 A86 110.41841 A87 109.14219 A88 108.35484 A89 110.11026 A90 108.14582 A91 119.96997 A92 120.18455 A93 109.35082 A94 109.49427 A95 109.59631 A96 109.53979 A97 109.31788 A98 109.38979 A99 109.76451 A100 110.1758 A101 109.42852 A102 109.34044 A103 109.4022 A104 109.50367 A105 109.46083 A106 109.49822 A107 109.43041 A108 109.54561 A109 109.50567 A110 109.4342 A111 109.3663 A112 109.56519 |
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zhangmt
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4楼2010-03-12 14:46:52