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南方科技大学公共卫生及应急管理学院2025级博士研究生招生报考通知

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erylingjet

铁杆木虫 (著名写手)

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[交流] 【求助】QST3出错求助

Berny optimization.
Internal  Forces:  Max    0.000051660 RMS    0.000016171
Search for a saddle point.
Step number 1 out of a maximum of 100
All quantities printed in internal units (Hartrees-Bohrs-Radians)
Second derivative matrix not updated -- analytic derivatives used.
The second derivative matrix:
                        R1       R2       R3       R4       R5
         R1          0.29125
         R2       -0.01103 0.05917
         R3          0.06141  -0.00679 0.02735
         R4          0.01884 0.05440  -0.01401 0.12948
         R5       -0.02987 0.00476 0.00722  -0.07508 0.07984
         A1       -0.09296  -0.00097  -0.01820 0.02146  -0.02244
         A2          0.02296 0.00187 0.00511  -0.01913 0.02100
         A3       -0.07000 0.00089  -0.01309 0.00233  -0.00144
         A4          0.00010 0.00001 0.00002  -0.00001 0.00001
         D1          0.00008 0.00002 0.00001 0.00005  -0.00003
         D2          0.00006 0.00002 0.00001 0.00001 0.00001
         D3          0.00004 0.00005 0.00000 0.00006  -0.00001
         D4          0.00010  -0.00002 0.00002  -0.00001 0.00000
                        A1       A2       A3       A4       D1
         A1          0.04710
         A2       -0.01930 0.01014
         A3          0.02779  -0.00916 0.01863
         A4       -0.00005 0.00002  -0.00003  -0.00001
         D1       -0.00002 0.00000  -0.00002  -0.00002  -0.00002
         D2       -0.00003 0.00001  -0.00002  -0.00007  -0.00007
         D3       -0.00001 0.00000  -0.00001  -0.00006  -0.00006
         D4       -0.00004 0.00001  -0.00003  -0.00003  -0.00003
                        D2       D3       D4
         D2       -0.00019
         D3       -0.00029  -0.00025
         D4          0.00004  -0.00011 0.00012
LST/QST climbing along tangent vector
   Eigenvalues --- 0.09935 0.01680 0.05547 0.00000 0.17409
   Eigenvalues --- 0.316911000.000001000.000001000.000001000.00000
   Eigenvalues --- 1000.000001000.000001000.00000
Eigenvectors required to have negative eigenvalues:
                        R1       R2       R3       R4       R5
      1             0.38958  -0.24024 0.00541 0.22173  -0.46127
                        A1       A2       A3       A4       D1
      1             0.04997  -0.09661  -0.04688 0.14560 0.15373
                        D2       D3       D4
      1             0.22921 0.60398  -0.22882
QST in optimization variable space.
Eigenvectors 1 and 4 swapped, overlap=  1.0000
                     Tangent TS vect  // Eig F  Eigenval
   1  R1          0.38958 0.38958 0.00003 0.09935
   2  R2          -0.24024  -0.24024 0.00000 0.01680
   3  R3          0.00541 0.00541 0.00000 0.05547
   4  R4          0.22173 0.22173 0.00000 0.00000
   5  R5          -0.46127  -0.46127 0.00001 0.17409
   6  A1          0.04997 0.04997 0.00002 0.31691
   7  A2          -0.09661  -0.09661 0.000001000.00000
   8  A3          -0.04688  -0.04688 0.000001000.00000
   9  A4          0.14560 0.14560 0.000001000.00000
   10  D1          0.15373 0.15373 0.000001000.00000
   11  D2          0.22921 0.22921 0.000001000.00000
   12  D3          0.60398 0.60398 0.000001000.00000
   13  D4          -0.22882  -0.22882 0.000001000.00000
RFO step:  Lambda0=9.935369838D-02 Lambda= 3.55737060D-07.
Inconsistency:  ModMin= 2 Eigenvalue= 1.68008011D-02.
Error termination via Lnk1e in D:\G03W\l103.exe at Sun Oct 11 08:05:14 2009.
Job cpu time:  0 days  0 hours  2 minutes 40.0 seconds.
File lengths (MBytes):  RWF=    16 Int=    0 D2E=    0 Chk=    7 Scr=    1

请问高手,这是什么问题所致呢?

输入文件:# opt(qst3,calcfc,noeigen,maxcyc=100) freq b3lyp/genecp scf=(maxcyc=888,novaracc)

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