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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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6. ! A64 A(19,20,21) 119.896 estimate D2E/DX2 ! ! A65 A(19,20,22) 120.1489 estimate D2E/DX2 ! ! A66 A(21,20,22) 119.9547 estimate D2E/DX2 ! ! A67 A(20,22,74) 109.8778 estimate D2E/DX2 ! ! A68 A(5,23,24) 108.2889 estimate D2E/DX2 ! ! A69 A(5,23,75) 109.78 estimate D2E/DX2 ! ! A70 A(5,23,76) 109.7112 estimate D2E/DX2 ! ! A71 A(24,23,75) 110.6761 estimate D2E/DX2 ! ! A72 A(24,23,76) 108.9572 estimate D2E/DX2 ! ! A73 A(75,23,76) 109.4066 estimate D2E/DX2 ! ! A74 A(23,24,25) 123.6249 estimate D2E/DX2 ! ! A75 A(23,24,29) 118.4732 estimate D2E/DX2 ! ! A76 A(25,24,29) 117.901 estimate D2E/DX2 ! ! A77 A(24,25,26) 119.7544 estimate D2E/DX2 ! ! A78 A(24,25,77) 120.1272 estimate D2E/DX2 ! ! A79 A(26,25,77) 120.1179 estimate D2E/DX2 ! ! A80 A(25,26,27) 119.6552 estimate D2E/DX2 ! ! A81 A(25,26,78) 120.1633 estimate D2E/DX2 ! ! A82 A(27,26,78) 120.1805 estimate D2E/DX2 ! ! A83 A(26,27,28) 117.8432 estimate D2E/DX2 ! ! A84 A(26,27,33) 124.3487 estimate D2E/DX2 ! ! A85 A(28,27,33) 117.8048 estimate D2E/DX2 ! ! A86 A(27,28,29) 121.0663 estimate D2E/DX2 ! ! A87 A(27,28,30) 127.0004 estimate D2E/DX2 ! ! A88 A(29,28,30) 111.9324 estimate D2E/DX2 ! ! A89 A(24,29,28) 123.7578 estimate D2E/DX2 ! ! A90 A(24,29,32) 129.943 estimate D2E/DX2 ! ! A91 A(28,29,32) 106.2991 estimate D2E/DX2 ! ! A92 A(28,30,31) 99.0946 estimate D2E/DX2 ! ! A93 A(30,31,32) 103.5104 estimate D2E/DX2 ! ! A94 A(30,31,79) 108.7464 estimate D2E/DX2 ! ! A95 A(30,31,80) 113.5689 estimate D2E/DX2 ! ! A96 A(32,31,79) 109.5619 estimate D2E/DX2 ! ! A97 A(32,31,80) 112.5799 estimate D2E/DX2 ! ! A98 A(79,31,80) 108.712 estimate D2E/DX2 ! ! A99 A(29,32,31) 98.414 estimate D2E/DX2 ! ! A100 A(29,32,81) 110.1391 estimate D2E/DX2 ! ! A101 A(29,32,82) 115.1518 estimate D2E/DX2 ! ! A102 A(31,32,81) 112.235 estimate D2E/DX2 ! ! A103 A(31,32,82) 112.9549 estimate D2E/DX2 ! ! A104 A(81,32,82) 107.8297 estimate D2E/DX2 ! ! A105 A(27,33,34) 109.9686 estimate D2E/DX2 ! ! A106 A(27,33,35) 110.8591 estimate D2E/DX2 ! ! A107 A(27,33,83) 107.8399 estimate D2E/DX2 ! ! A108 A(34,33,35) 109.663 estimate D2E/DX2 ! ! A109 A(34,33,83) 109.9475 estimate D2E/DX2 ! ! A110 A(35,33,83) 108.5288 estimate D2E/DX2 ! ! A111 A(33,34,84) 109.8098 estimate D2E/DX2 ! ! A112 A(33,35,36) 118.4488 estimate D2E/DX2 ! ! A113 A(33,35,55) 120.9444 estimate D2E/DX2 ! ! A114 A(36,35,55) 120.6065 estimate D2E/DX2 ! ! A115 A(35,36,37) 109.6146 estimate D2E/DX2 ! ! A116 A(35,36,85) 110.3998 estimate D2E/DX2 ! ! A117 A(35,36,86) 108.4593 estimate D2E/DX2 ! ! A118 A(37,36,85) 108.5983 estimate D2E/DX2 ! ! A119 A(37,36,86) 110.2296 estimate D2E/DX2 ! ! A120 A(85,36,86) 109.5354 estimate D2E/DX2 ! ! A121 A(36,37,38) 109.8688 estimate D2E/DX2 ! ! A122 A(36,37,42) 109.5609 estimate D2E/DX2 ! ! A123 A(36,37,87) 109.6906 estimate D2E/DX2 ! ! A124 A(38,37,42) 108.3619 estimate D2E/DX2 ! ! A125 A(38,37,87) 109.6291 estimate D2E/DX2 ! ! A126 A(42,37,87) 109.7096 estimate D2E/DX2 ! ! A127 A(37,38,39) 108.3942 estimate D2E/DX2 ! ! A128 A(37,38,88) 110.4184 estimate D2E/DX2 ! ! A129 A(37,38,89) 109.1422 estimate D2E/DX2 ! ! A130 A(39,38,88) 108.4334 estimate D2E/DX2 ! ! A131 A(39,38,89) 111.1807 estimate D2E/DX2 ! ! A132 A(88,38,89) 109.2665 estimate D2E/DX2 ! ! A133 A(38,39,40) 111.3018 estimate D2E/DX2 ! ! A134 A(38,39,47) 109.7354 estimate D2E/DX2 ! ! A135 A(38,39,90) 108.3548 estimate D2E/DX2 ! ! A136 A(40,39,47) 109.5354 estimate D2E/DX2 ! ! A137 A(40,39,90) 108.0188 estimate D2E/DX2 ! ! A138 A(47,39,90) 109.8623 estimate D2E/DX2 ! ! A139 A(39,40,41) 121.6253 estimate D2E/DX2 ! ! A140 A(39,40,43) 117.9951 estimate D2E/DX2 ! ! A141 A(41,40,43) 120.3689 estimate D2E/DX2 ! ! A142 A(40,41,42) 120.2407 estimate D2E/DX2 ! ! A143 A(40,41,46) 118.8985 estimate D2E/DX2 ! ! A144 A(42,41,46) 120.8536 estimate D2E/DX2 ! ! A145 A(37,42,41) 110.7699 estimate D2E/DX2 ! ! A146 A(37,42,91) 109.5228 estimate D2E/DX2 ! ! A147 A(37,42,92) 108.5784 estimate D2E/DX2 ! ! A148 A(41,42,91) 110.1103 estimate D2E/DX2 ! ! A149 A(41,42,92) 108.1458 estimate D2E/DX2 ! ! A150 A(91,42,92) 109.6805 estimate D2E/DX2 ! ! A151 A(40,43,44) 120.1533 estimate D2E/DX2 ! ! A152 A(40,43,93) 119.97 estimate D2E/DX2 ! ! A153 A(44,43,93) 119.8742 estimate D2E/DX2 ! ! A154 A(43,44,45) 119.8516 estimate D2E/DX2 ! ! A155 A(43,44,49) 119.7471 estimate D2E/DX2 ! ! A156 A(45,44,49) 120.3968 estimate D2E/DX2 ! ! A157 A(44,45,46) 120.2849 estimate D2E/DX2 ! ! A158 A(44,45,50) 117.9566 estimate D2E/DX2 ! ! A159 A(46,45,50) 121.7575 estimate D2E/DX2 ! ! A160 A(41,46,45) 119.5015 estimate D2E/DX2 ! ! A161 A(41,46,94) 120.3136 estimate D2E/DX2 ! ! A162 A(45,46,94) 120.1845 estimate D2E/DX2 ! ! A163 A(39,47,48) 110.1903 estimate D2E/DX2 ! ! A164 A(47,48,95) 109.3508 estimate D2E/DX2 ! ! A165 A(47,48,96) 109.4943 estimate D2E/DX2 ! ! A166 A(47,48,97) 109.5963 estimate D2E/DX2 ! ! A167 A(95,48,96) 109.4731 estimate D2E/DX2 ! ! A168 A(95,48,97) 109.486 estimate D2E/DX2 ! ! A169 A(96,48,97) 109.4268 estimate D2E/DX2 ! ! A170 A(44,49,98) 109.5398 estimate D2E/DX2 ! ! A171 A(44,49,99) 109.3179 estimate D2E/DX2 ! ! A172 A(44,49,100) 109.3898 estimate D2E/DX2 ! ! A173 A(98,49,99) 109.5993 estimate D2E/DX2 ! ! A174 A(98,49,100) 109.4877 estimate D2E/DX2 ! ! A175 A(99,49,100) 109.4927 estimate D2E/DX2 ! ! A176 A(45,50,51) 107.9627 estimate D2E/DX2 ! ! A177 A(45,50,101) 109.7645 estimate D2E/DX2 ! ! A178 A(45,50,102) 110.1758 estimate D2E/DX2 ! ! A179 A(51,50,101) 109.2663 estimate D2E/DX2 ! ! A180 A(51,50,102) 110.3529 estimate D2E/DX2 ! ! A181 A(101,50,102) 109.2984 estimate D2E/DX2 ! ! A182 A(50,51,52) 118.9977 estimate D2E/DX2 ! ! A183 A(50,51,54) 120.7414 estimate D2E/DX2 ! ! A184 A(52,51,54) 120.259 estimate D2E/DX2 ! ! A185 A(51,52,53) 109.771 estimate D2E/DX2 ! ! A186 A(51,52,103) 109.4285 estimate D2E/DX2 ! ! A187 A(51,52,104) 109.3404 estimate D2E/DX2 ! ! A188 A(53,52,103) 109.3352 estimate D2E/DX2 ! ! A189 A(53,52,104) 109.4331 estimate D2E/DX2 ! ! A190 A(103,52,104) 109.519 estimate D2E/DX2 ! ! A191 A(52,53,105) 109.4022 estimate D2E/DX2 ! ! A192 A(19,56,106) 109.5037 estimate D2E/DX2 ! ! A193 A(19,56,107) 109.4608 estimate D2E/DX2 ! ! A194 A(19,56,108) 109.4982 estimate D2E/DX2 ! ! A195 A(106,56,107) 109.4337 estimate D2E/DX2 ! ! A196 A(106,56,108) 109.4172 estimate D2E/DX2 ! ! A197 A(107,56,108) 109.5137 estimate D2E/DX2 ! ! A198 A(2,57,58) 109.6592 estimate D2E/DX2 ! ! A199 A(57,58,109) 109.4304 estimate D2E/DX2 ! ! A200 A(57,58,110) 109.5456 estimate D2E/DX2 ! ! A201 A(57,58,111) 109.5057 estimate D2E/DX2 ! ! A202 A(109,58,110) 109.4815 estimate D2E/DX2 ! ! A203 A(109,58,111) 109.3746 estimate D2E/DX2 ! ! A204 A(110,58,111) 109.4894 estimate D2E/DX2 ! ! A205 A(15,59,60) 109.927 estimate D2E/DX2 ! ! A206 A(59,60,112) 109.4342 estimate D2E/DX2 ! ! A207 A(59,60,113) 109.3663 estimate D2E/DX2 ! ! A208 A(59,60,114) 109.5652 estimate D2E/DX2 ! ! A209 A(112,60,113) 109.5572 estimate D2E/DX2 ! ! A210 A(112,60,114) 109.5001 estimate D2E/DX2 ! ! A211 A(113,60,114) 109.4042 estimate D2E/DX2 ! |
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zhangmt
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4楼2010-03-12 14:46:52