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herarysara

木虫 (小有名气)

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注册: 2010-03-16
性别: GG
专业: 化学反应工程

[求助] 过渡态搜索显示Berny optimization.再没有反应了。

在站内搜索过类似的帖子，可是我的force部分没有出错，而且结构也无重叠现象，贴出输出文件，请大家帮忙看看那块出错了：
Cycle  14  Pass 1  IDiag  1:
E= -3570.20709518779    Delta-E=       0.000000000022 Rises=F Damp=F
DIIS: error= 1.95D-08 at cycle  14 NSaved=  14.
NSaved=14 IEnMin=13 EnMin= -3570.20709518781    IErMin=14 ErrMin= 1.95D-08
ErrMax= 1.95D-08 EMaxC= 1.00D-01 BMatC= 7.18D-14 BMatP= 3.50D-13
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com:  0.196D-03-0.259D-03 0.573D-04 0.188D-03 0.307D-03 0.848D-03
Coeff-Com:  0.175D-02-0.210D-02-0.757D-02-0.277D-01-0.223D-02 0.901D-01
Coeff-Com:  0.344D+00 0.602D+00
Coeff:    0.196D-03-0.259D-03 0.573D-04 0.188D-03 0.307D-03 0.848D-03
Coeff:    0.175D-02-0.210D-02-0.757D-02-0.277D-01-0.223D-02 0.901D-01
Coeff:    0.344D+00 0.602D+00
Gap=    0.045 Goal= None Shift= 0.000
RMSDP=5.25D-09 MaxDP=1.24D-07 DE= 2.18D-11 OVMax= 4.90D-07

SCF Done:  E(RB3LYP) =  -3570.20709519    A.U. after 14 cycles
         Convg  = 0.5248D-08          -V/T =  2.0567
KE= 3.378642713163D+03 PE=-1.189112513900D+04 EE= 3.196316881924D+03
Leave Link  502 at Fri Jul  8 10:31:07 2011, MaxMem=  536870912 cpu:    374.3
(Enter /home/gaussian09//g09/l701.exe)
Compute integral first derivatives.
... and contract with generalized density number  0.
1 Symmetry operations used in ECPInt.
ECPInt:  NShTT= 2145 NPrTT= 17503 LenC2= 1857 LenP2D= 9062.
LDataN:  DoStor=T MaxTD1= 7 Len=  274
Leave Link  701 at Fri Jul  8 10:31:10 2011, MaxMem=  536870912 cpu:    21.8
(Enter /home/gaussian09//g09/l702.exe)
L702 exits ... SP integral derivatives will be done elsewhere.
Leave Link  702 at Fri Jul  8 10:31:11 2011, MaxMem=  536870912 cpu:    0.3
(Enter /home/gaussian09//g09/l703.exe)
Compute integral first derivatives, UseDBF=F ICtDFT=          0.
Integral derivatives from FoFDir, PRISM(SPDF).
Calling FoFJK, ICntrl=    2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
FoFCou: FMM=F IPFlag=          0 FMFlag=    100000 FMFlg1=       800
      NFxFlg=          0 DoJE=F BraDBF=F KetDBF=F FulRan=T
      Omega=  0.000000  0.000000  1.000000  0.000000  0.000000 ICntrl= 2127 IOpCl=  0
      NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
      I1Cent=          0 NGrid=          0.
Symmetry not used in FoFCou.
Defaulting to unpruned grid for atomic number  79.
Defaulting to unpruned grid for atomic number  79.
Defaulting to unpruned grid for atomic number  79.
Defaulting to unpruned grid for atomic number  79.
Defaulting to unpruned grid for atomic number  79.
Defaulting to unpruned grid for atomic number  79.
Defaulting to unpruned grid for atomic number  79.
Defaulting to unpruned grid for atomic number  79.
Leave Link  703 at Fri Jul  8 10:31:21 2011, MaxMem=  536870912 cpu:    76.6
(Enter /home/gaussian09//g09/l716.exe)
Dipole       = 2.72659136D+00 2.80945444D+00 1.37610432D+00
***** Axes restored to original set *****
-------------------------------------------------------------------
Center    Atomic                Forces (Hartrees/Bohr)
Number    Number             X             Y             Z
-------------------------------------------------------------------
   1    79          0.000223414 -0.000486858 -0.000043733
   2    79       -0.000076034 0.004985668 -0.001196821
   3    17       -0.000128369 0.000830835 -0.000248672
   4    17       -0.008902340 -0.005187146 0.004740780
   5    17          0.004749430 -0.002389112 -0.001567312
   6    17          0.000202909 -0.000148148 0.000515591
   7    17          0.000230836 -0.000125757 -0.000288935
   8    17       -0.000718394 0.000359831 0.000186206
   9       6          0.001941602 0.009193833 -0.003382269
   10       6          0.002609020 -0.003040588 0.000068966
   11       1       -0.000590114 -0.001951965 0.001092275
   12       1          0.000950098 -0.000712623 -0.000790905
   13    17          0.000555702 0.001348306 -0.000335143
   14       1       -0.001047760 -0.002676275 0.001249973
-------------------------------------------------------------------
Cartesian Forces:  Max    0.009193833 RMS    0.002773648
Leave Link  716 at Fri Jul  8 10:31:21 2011, MaxMem=  536870912 cpu:    0.3
(Enter /home/gaussian09//g09/l103.exe)

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Berny optimization.
先谢谢了！

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