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juty136

金虫 (小有名气)

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[交流] 出现四个yes 却出现不收敛 9999错误

各位大侠好，
  最近我进行几何优化的时候出现了一个怪现象，就是出现了四个yes 但是还是没有收敛，而且出现了好多的四个YES ，最后就9999错误结速，不知道大侠们遇见了这种情况了没？不知怎么解决！希望大家交流一下！  谢谢 !

GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Berny optimization.
Internal  Forces:  Max    0.000309573 RMS    0.000061536
Search for a local minimum.
Step number  61 out of a maximum of  100
All quantities printed in internal units (Hartrees-Bohrs-Radians)
Swaping is turned off.
Update second derivatives using D2CorX and points 6 7 8 9 10
                                                   11 12 13 14 15
                                                   16 17 18 19 20
                                                   21 22 23 24 25
                                                   26 27 28 29 30
                                                   31 32 33 34 35
                                                   36 37 38 39 40
                                                   41 42 43 44 45
                                                   46 47 48 49 50
                                                   51 52 53 54 55
                                                   61
Linear search not attempted -- option 19 set.
Steepest descent instead of Quadratic search.
Iteration  1 RMS(Cart)=  0.00002249 RMS(Int)=  0.00000000
Iteration  2 RMS(Cart)=  0.00000000 RMS(Int)=  0.00000000
Variable    Old X -DE/DX Delta X Delta X Delta X    New X
                              (Linear) (Quad) (Total)
R1       4.46682 0.00000 0.00000 0.00000 0.00000 4.46682
R2       7.45408 0.00020 0.00000 0.00010 0.00010 7.45418
R3       5.79140 0.00031 0.00000 0.00015 0.00015 5.79155
R4       5.91873 0.00012 0.00000 0.00006 0.00006 5.91879
R5       7.43495 0.00018 0.00000 0.00009 0.00009 7.43504
R6       2.89394 0.00000 0.00000 0.00000 0.00000 2.89394
R7       2.08241 0.00000 0.00000 0.00000 0.00000 2.08241
R8       2.07941 0.00000 0.00000 0.00000 0.00000 2.07941
R9       2.07862 0.00000 0.00000 0.00000 0.00000 2.07862
R10       2.07854 0.00000 0.00000 0.00000 0.00000 2.07854
R11       2.08293 0.00000 0.00000 0.00000 0.00000 2.08293
R12       2.07934 0.00000 0.00000 0.00000 0.00000 2.07934
A1       0.68820  -0.00001 0.00000  -0.00001  -0.00001 0.68819
A2       0.68972  -0.00001 0.00000 0.00000 0.00000 0.68971
A3       1.93114 0.00002 0.00000 0.00001 0.00001 1.93115
A4       1.95114  -0.00001 0.00000  -0.00001  -0.00001 1.95113
A5       1.94485 0.00000 0.00000 0.00000 0.00000 1.94485
A6       1.88275  -0.00001 0.00000 0.00000 0.00000 1.88275
A7       1.87102 0.00000 0.00000 0.00000 0.00000 1.87102
A8       1.87967  -0.00001 0.00000 0.00000 0.00000 1.87967
A9       1.94534 0.00000 0.00000 0.00000 0.00000 1.94534
A10       1.92919 0.00002 0.00000 0.00001 0.00001 1.92921
A11       1.95185  -0.00001 0.00000 0.00000 0.00000 1.95185
A12       1.87141 0.00000 0.00000 0.00000 0.00000 1.87141
A13       1.88027  -0.00001 0.00000 0.00000 0.00000 1.88027
A14       1.88252  -0.00001 0.00000 0.00000 0.00000 1.88252
A15       1.90568 0.00002 0.00000 0.00001 0.00001 1.90569
A16       2.50085 0.00000 0.00000 0.00000 0.00000 2.50085
A17       2.52992  -0.00003 0.00000  -0.00001  -0.00001 2.52991
A18       1.93574  -0.00001 0.00000  -0.00001  -0.00001 1.93573
D1    -0.28375 0.00001 0.00000 0.00001 0.00001  -0.28374
D2    -0.50549 0.00003 0.00000 0.00002 0.00002  -0.50548
D3    -0.48473 0.00000 0.00000 0.00000 0.00000  -0.48473
D4    -0.28641 0.00002 0.00000 0.00001 0.00001  -0.28640
D5       1.09169 0.00003 0.00000 0.00001 0.00001 1.09171
D6    -0.98775 0.00001 0.00000 0.00001 0.00001  -0.98775
D7    -3.08549 0.00001 0.00000 0.00001 0.00001  -3.08548
D8    -1.00718 0.00003 0.00000 0.00002 0.00002  -1.00717
D9    -3.08663 0.00002 0.00000 0.00001 0.00001  -3.08662
D10       1.09882 0.00002 0.00000 0.00001 0.00001 1.09883
D11    -3.11158 0.00005 0.00000 0.00002 0.00002  -3.11156
D12       1.09216 0.00003 0.00000 0.00002 0.00002 1.09217
D13    -1.00557 0.00003 0.00000 0.00002 0.00002  -1.00556
D14       0.66111  -0.00001 0.00000  -0.00001  -0.00001 0.66111
D15       0.97427  -0.00001 0.00000 0.00000 0.00000 0.97426
D16       2.80039  -0.00002 0.00000  -0.00001  -0.00001 2.80037
D17       3.11354  -0.00002 0.00000  -0.00001  -0.00001 3.11353
D18    -1.46286  -0.00003 0.00000  -0.00002  -0.00002  -1.46288
D19    -1.14971  -0.00003 0.00000  -0.00001  -0.00001  -1.14972
D20       0.99877  -0.00004 0.00000  -0.00002  -0.00002 0.99875
D21       0.66886  -0.00003 0.00000  -0.00001  -0.00001 0.66885
D22    -1.12490  -0.00006 0.00000  -0.00003  -0.00003  -1.12492
D23    -1.45481  -0.00004 0.00000  -0.00002  -0.00002  -1.45483
D24       3.13756  -0.00004 0.00000  -0.00002  -0.00002 3.13754
D25       2.80765  -0.00003 0.00000  -0.00001  -0.00001 2.80764
      Item             Value    Threshold  Converged?
Maximum Force          0.000310    0.000450    YES
RMS    Force          0.000062    0.000300    YES
Maximum Displacement    0.000122    0.001800    YES
RMS    Displacement    0.000022    0.001200    YES
Predicted change in Energy=-1.040478D-07
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

No NMR shielding tensors so no spin-rotation constants.
Leave Link  601 at Mon Jul 30 17:06:53 2012, MaxMem=  117964800 cpu:    1.0
(Enter /home/juty/g09/l9999.exe)

Everything starts as somebody's daydream.
                        -- Larry Niven
Error termination request processed by link 9999.
Error termination via Lnk1e in /home/juty/g09/l9999.exe at Mon Jul 30 17:06:53 2012.
Job cpu time:  0 days  4 hours 38 minutes  1.4 seconds.
File lengths (MBytes):  RWF=    25 Int=    0 D2E=    0 Chk=    5 Scr=    1

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