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【求助】windows下高斯QST2输入文件的错误
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我的这个输入文件有什么错误吗?在LINUX下能运行,为什么在WINDOWS下运行不了.总出现ECP的错误,把设的混合基组复制到前面结构的坐标后面,也出现一样的错误,这是什么原因呢? %chk=ts.chk %mem=800MB %nproc=2 # opt=(calcfc,qst2,maxcyc=950) scf(maxcyc=500) freq b3lyp gen pseudo=read iop(5/13=1,9/6=150,1/11=1) 6-7 Reactants 0 1 P 5.79943427 0.21380353 5.39862861 H 5.84716833 -0.30562082 4.06105583 H 4.81448921 1.23177325 5.16603431 H 4.92083965 -0.77430106 5.95592931 Pd 7.89912197 0.76235669 6.54334541 Cl 9.18209996 0.04268187 5.02359554 Sn 10.95146817 -2.54423767 3.42122747 C 9.72623747 -1.58701743 1.93363231 C 10.31425117 -4.57150668 3.73022360 C 13.01118599 -2.49873328 2.80543228 H 9.79539486 -2.11694796 0.97701038 H 10.04717242 -0.55153388 1.77523193 H 8.67551512 -1.57669280 2.24364476 H 10.60196114 -5.20697066 2.88563637 H 9.22607620 -4.62455305 3.84487174 H 10.77571927 -4.97197944 4.63907014 6-7 Products 0 1 P 2.03187000 -1.21505500 2.20143900 H 3.27264100 -0.98569700 2.88632100 H 1.84457600 -2.57808200 2.61077700 H 1.16435300 -0.60703600 3.16921500 Pd 1.84102800 -0.59665500 -0.16523300 Cl 6.73279500 1.22985826 0.06480392 Sn 8.29229392 -0.09877144 -0.00735028 C 8.12956692 -1.35931444 -1.87020228 C 8.15729392 -1.41255244 1.82607772 C 10.22620892 1.07519756 -0.03376528 H 8.94586992 -2.09651344 -1.88765828 H 8.19894792 -0.72157544 -2.76321328 H 7.16373392 -1.88444844 -1.87568028 H 9.01955392 -2.09412844 1.87023272 H 7.23240992 -2.00668344 1.78004972 H 8.14229492 -0.79075244 2.73345272 H 0 6-31g **** C Cl 0 6-31G(d) **** Pd P Sn 0 lanl2dz **** Pd P Sn 0 lanl2dz |
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minmin_0082003
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2楼2009-03-09 11:08:27
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3楼2009-03-09 12:17:47
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yuhuobuku(金币+3,VIP+0):欢迎参加讨论 3-11 08:35
handongxue1011(金币+3,VIP+0):thank you very much!I will try! 3-11 09:09
yuhuobuku(金币+3,VIP+0):欢迎参加讨论 3-11 08:35
handongxue1011(金币+3,VIP+0):thank you very much!I will try! 3-11 09:09
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Could be the different use of line break in Linux and Windows. Linux use \n while Windows use \r (Both are invisible). if directly using an input file made under Linux system, it might cause errors in Windows system. do: tr '\n' '\r' < inputfile_linux > inputfile_windows to replace all the line breaks using windows convention. Or make inputs in windows absolutely. But you can run TS in windows, thus c't be this , there may be other reasons. [ Last edited by mchen10 on 2009-3-11 at 01:28 ] |
4楼2009-03-11 01:01:07
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yuhuobuku(金币+2,VIP+0):欢迎参加讨论 3-11 13:48
handongxue1011(金币+3,VIP+0):thank you very much! 3-12 08:38
yuhuobuku(金币+2,VIP+0):欢迎参加讨论 3-11 13:48
handongxue1011(金币+3,VIP+0):thank you very much! 3-12 08:38
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%chk=ts.chk %nproc=2 Will use up to 2 processors via shared memory. ---------------------------------------------------------------------- # opt=(calcfc,qst2,maxcyc=950) scf(maxcyc=500) freq b3lyp gen pseudo=r ead iop(5/13=1,9/6=150,1/11=1) ---------------------------------------------------------------------- 1/5=1,6=950,10=4,11=1,14=-1,18=20,26=3,27=202,38=1/1,3; 2/9=110,17=6,18=5,40=1/2; 3/5=7,11=2,16=1,17=8,25=1,30=1,74=-5/1,2,3; 4//1; 5/5=2,7=500,13=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,7=6/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,6=950,10=4,11=1,14=-1,18=20,27=202/3(1); 99//99; 2/9=110/2; 3/5=7,6=1,11=2,16=1,17=8,25=1,30=1,74=-5,82=7/1,2,3; 4/5=5,16=3/1; 5/5=2,7=500,13=1,38=5/2; 7//1,2,3,16; 1/5=1,6=950,11=1,14=-1,18=20,27=202/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------- 6-7 Reactants ------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 2 P 5.79943 0.2138 5.39863 H 5.84717 -0.30562 4.06106 H 4.81449 1.23177 5.16603 H 4.92084 -0.7743 5.95593 Pd 7.89912 0.76236 6.54335 Cl 9.1821 0.04268 5.0236 Sn 10.95147 -2.54424 3.42123 C 9.72624 -1.58702 1.93363 C 10.31425 -4.57151 3.73022 C 13.01119 -2.49873 2.80543 H 9.79539 -2.11695 0.97701 H 10.04717 -0.55153 1.77523 H 8.67552 -1.57669 2.24364 H 10.60196 -5.20697 2.88564 H 9.22608 -4.62455 3.84487 H 10.77572 -4.97198 4.63907 ------------ 6-7 Products ------------ Symbolic Z-matrix: Charge = 0 Multiplicity = 2 P 2.03187 -1.21506 2.20144 H 3.27264 -0.9857 2.88632 H 1.84458 -2.57808 2.61078 H 1.16435 -0.60704 3.16921 Pd 1.84103 -0.59666 -0.16523 Cl 6.7328 1.22986 0.0648 Sn 8.29229 -0.09877 -0.00735 C 8.12957 -1.35931 -1.8702 C 8.15729 -1.41255 1.82608 C 10.22621 1.0752 -0.03377 H 8.94587 -2.09651 -1.88766 H 8.19895 -0.72158 -2.76321 H 7.16373 -1.88445 -1.87568 H 9.01955 -2.09413 1.87023 H 7.23241 -2.00668 1.78005 H 8.14229 -0.79075 2.73345 。。。。。。 =================================================================================================================================== Pseudopotential Parameters Center Atomic Valence Angular Power Coordinates Number Number Electrons Momentum of R Exponent Coefficient X Y Z =================================================================================================================================== 1 15 5 -6.394635 3.394408 0.250051 D and up 1 462.1211423 -10.00000000 2 93.6863701 -79.48646580 2 21.2349094 -28.36682510 2 6.3388415 -9.85775890 2 2.0620684 -1.01637830 S - D 0 78.0831823 3.00000000 1 58.9576810 12.91041540 2 36.0571255 150.02502980 2 11.2464453 71.70831460 2 2.6757561 23.03970120 P - D 0 75.1617880 5.00000000 1 57.4544041 6.34465070 2 47.9481748 198.55851040 2 18.4588360 111.14708200 2 5.9414190 40.39441440 2 1.8487507 6.44832330 2 1 -4.303182 4.912251 0.128237 No pseudopotential on this center. 3 1 -7.626784 4.669990 2.302562 No pseudopotential on this center. 4 1 -7.682948 4.739899 -1.720288 No pseudopotential on this center. 5 46 18 -6.511691 -1.170780 -0.132496 F and up 0 598.3336444 -0.05631770 1 162.4298290 -20.12880360 2 51.5714771 -105.81979230 2 16.4888260 -42.57333450 2 5.8287656 -3.61650860 S - F 0 73.3806304 3.00036510 1 14.7550438 32.43500930 2 17.8350204 459.08303830 2 12.7111477 -868.06290290 2 9.3292063 514.47260980 P - F 0 55.6689877 4.95930990 1 64.2337771 21.17110290 2 17.6254952 605.05600920 2 11.9058155 -726.96418460 2 8.5100832 396.32748830 D - F 0 49.9994728 3.05087450 1 39.7477547 22.25065800 2 11.4321366 674.83576980 2 9.1790080 -1040.85540480 2 7.5624429 505.93751470 6 17 0.293824 -1.855181 -0.311817 No pseudopotential on this center. 7 50 4 5.256661 -0.034264 -0.165206 F and up 0 0.2169021 -0.06653800 1 33.3097182 -29.74694160 2 9.8846832 -61.83072780 2 2.5019593 -18.94106340 2 0.7833323 -2.23849820 S - F 0 155.6062293 2.94827770 1 56.5145464 63.76147180 2 22.6583648 230.52767880 2 6.5837080 85.07133140 2 1.5947702 28.82156440 P - F 0 40.4666705 2.69419460 1 13.6218440 44.82710790 2 4.1092688 57.62233700 2 1.5046137 -44.68533120 2 1.3646762 57.13518150 D - F 0 60.1915052 3.02592970 1 20.4961142 39.53410710 2 8.4438328 68.46865040 2 2.6103790 29.11237640 2 0.6501317 5.84285770 8 6 4.890990 0.289430 3.997693 No pseudopotential on this center. 9 6 5.878614 3.645781 -1.732702 No pseudopotential on this center. 10 6 8.400533 -2.607171 -1.103701 No pseudopotential on this center. 11 1 6.542496 1.090774 4.964653 No pseudopotential on this center. 12 1 4.599502 -1.598467 4.844914 No pseudopotential on this center. 13 1 3.264827 1.497977 4.480104 No pseudopotential on this center. 14 1 7.728851 4.435215 -1.226379 No pseudopotential on this center. 15 1 4.345467 4.974614 -1.039131 No pseudopotential on this center. 16 1 5.740181 3.500512 -3.797161 No pseudopotential on this center. =================================================================================================================================== There are 116 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 116 basis functions, 246 primitive gaussians, 122 cartesian basis functions 36 alpha electrons 35 beta electrons nuclear repulsion energy 284.0467315186 Hartrees. Warning! P atom 1 may be hypervalent but has no d functions. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 1326 NPrTT= 6920 LenC2= 1248 LenP2D= 4455. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 116 RedAO= T NBF= 116 NBsUse= 116 1.00D-06 NBFU= 116 Defaulting to unpruned grid for atomic number 46. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 2.62D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Initial guess orbital symmetries: Alpha Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Beta Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 2-A. 应该在最后加上一 空行 另： 你给的体系多重度不对 |
5楼2009-03-11 11:50:24