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cindylove铁虫 (小有名气)
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[求助]
优化[UF4]2-结构出错
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优化[UF4]2-结构一直出错，麻烦大牛们帮忙看一下，是什么问题 %chk=D:\Calaulation\worker\UF4.chk --------------- # opt b3lyp/sdd --------------- 1/14=-1,18=20,19=15,26=3,38=1/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4/5=5,16=3/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; - a - Symbolic Z-matrix: Charge = -2 Multiplicity = 1 U -0.16706 0.75179 0. F -0.16706 2.73179 0. F -2.14706 0.75179 0. F -0.16706 0.75179 1.98 F 1.81294 0.75179 0. F -0.16706 -1.22821 0. F -0.16706 0.75179 -1.98 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.98 estimate D2E/DX2 ! ! R2 R(1,3) 1.98 estimate D2E/DX2 ! ! R3 R(1,4) 1.98 estimate D2E/DX2 ! ! R4 R(1,5) 1.98 estimate D2E/DX2 ! ! R5 R(1,6) 1.98 estimate D2E/DX2 ! ! R6 R(1,7) 1.98 estimate D2E/DX2 ! ! A1 A(2,1,3) 90.0 estimate D2E/DX2 ! ! A2 A(2,1,4) 90.0 estimate D2E/DX2 ! ! A3 A(2,1,5) 90.0 estimate D2E/DX2 ! ! A4 A(2,1,7) 90.0 estimate D2E/DX2 ! ! A5 A(3,1,4) 90.0 estimate D2E/DX2 ! ! A6 A(3,1,6) 90.0 estimate D2E/DX2 ! ! A7 A(3,1,7) 90.0 estimate D2E/DX2 ! ! A8 A(4,1,5) 90.0 estimate D2E/DX2 ! ! A9 A(4,1,6) 90.0 estimate D2E/DX2 ! ! A10 A(5,1,6) 90.0 estimate D2E/DX2 ! ! A11 A(5,1,7) 90.0 estimate D2E/DX2 ! ! A12 A(6,1,7) 90.0 estimate D2E/DX2 ! ! D1 D(2,1,4,3) 90.0 estimate D2E/DX2 ! ! D2 D(2,1,7,3) -90.0 estimate D2E/DX2 ! ! D3 D(2,1,5,4) 90.0 estimate D2E/DX2 ! ! D4 D(2,1,7,5) 90.0 estimate D2E/DX2 ! ! D5 D(3,1,6,4) -90.0 estimate D2E/DX2 ! ! D6 D(3,1,7,6) -90.0 estimate D2E/DX2 ! ! D7 D(4,1,6,5) -90.0 estimate D2E/DX2 ! ! D8 D(5,1,7,6) 90.0 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 36 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 92 0 -0.167064 0.751790 0.000000 2 9 0 -0.167064 2.731790 0.000000 3 9 0 -2.147064 0.751790 0.000000 4 9 0 -0.167064 0.751790 1.980000 5 9 0 1.812936 0.751790 0.000000 6 9 0 -0.167064 -1.228210 0.000000 7 9 0 -0.167064 0.751790 -1.980000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 U 0.000000 2 F 1.980000 0.000000 3 F 1.980000 2.800143 0.000000 4 F 1.980000 2.800143 2.800143 0.000000 5 F 1.980000 2.800143 3.960000 2.800143 0.000000 6 F 1.980000 3.960000 2.800143 2.800143 2.800143 7 F 1.980000 2.800143 2.800143 3.960000 2.800143 6 7 6 F 0.000000 7 F 2.800143 0.000000 Stoichiometry F6U(2-) Framework group OH[O(U),3C4(F.F)] Deg. of freedom 1 Full point group OH NOp 48 Largest Abelian subgroup D2H NOp 8 Largest concise Abelian subgroup D2H NOp 8 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 92 0 0.000000 0.000000 0.000000 2 9 0 0.000000 0.000000 1.980000 3 9 0 0.000000 1.980000 0.000000 4 9 0 -1.980000 0.000000 0.000000 5 9 0 0.000000 -1.980000 0.000000 6 9 0 0.000000 0.000000 -1.980000 7 9 0 1.980000 0.000000 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6963276 1.6963276 1.6963276 Standard basis: SDD (6D, 10F) There are 44 symmetry adapted basis functions of AG symmetry. There are 10 symmetry adapted basis functions of B1G symmetry. There are 10 symmetry adapted basis functions of B2G symmetry. There are 10 symmetry adapted basis functions of B3G symmetry. There are 4 symmetry adapted basis functions of AU symmetry. There are 29 symmetry adapted basis functions of B1U symmetry. There are 29 symmetry adapted basis functions of B2U symmetry. There are 29 symmetry adapted basis functions of B3U symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 165 basis functions, 373 primitive gaussians, 165 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 677.9903362306 Hartrees. NAtoms= 7 NActive= 7 NUniq= 2 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. 48 Symmetry operations used in ECPInt. ECPInt: NShTT= 1891 NPrTT= 10217 LenC2= 1820 LenP2D= 7379. LDataN: DoStor=T MaxTD1= 8 Len= 415 NBasis= 165 RedAO= T NBF= 44 10 10 10 4 29 29 29 NBsUse= 165 1.00D-06 NBFU= 44 10 10 10 4 29 29 29 Defaulting to unpruned grid for atomic number 92. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 5.00D-03 ExpMax= 9.99D+03 ExpMxC= 1.51D+03 IAcc=3 IRadAn= 0 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 0 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Defaulting to unpruned grid for atomic number 92. Spurious integrated density or basis function: NE= 86 NElCor= 0 El error=1.10D-03 rel=7.51D-06 Tolerance=1.00D-03 Shell 25 absolute error=1.35D-01 Tolerance=7.20D-02 Shell 24 signed error=4.58D-04 Tolerance=1.00D-01 Inaccurate quadrature in CalDSu. Error termination via Lnk1e in C:\G09W\l401.exe at Fri Aug 28 15:09:10 2015. Job cpu time: 0 days 0 hours 0 minutes 1.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 |
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paramecium86
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