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[交流] 【求助】TD-DFT 失败

input file
%chk=td-2.chk
#p td=(nstates=10,root=1,direct) b3lyp/6-31+g(d)

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0 1
output 结尾提示：
NSaved=19 IEnMin=11 EnMin= -2122.70712887367    IErMin= 3 ErrMin= 5.29D-08
ErrMax= 2.03D-06 EMaxC= 1.00D-01 BMatC= 2.17D-10 BMatP= 3.08D-13
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Large coefficients: NSaved= 19 BigCof= 0.00 CofMax= 10.00 Det=-5.83D-15
Inversion failed.  Reducing to 18 matrices.
Large coefficients: NSaved= 18 BigCof= 0.00 CofMax= 10.00 Det=-9.82D-15
Inversion failed.  Reducing to 17 matrices.
Coeff-Com:  0.174D+00 0.147D+00 0.647D+00-0.254D+00-0.733D-01 0.347D+00
Coeff-Com: -0.675D-01 0.331D+00-0.617D+00 0.659D-01 0.609D-01 0.182D+00
Coeff-Com: -0.128D+00-0.741D-01 0.262D+00-0.626D-01 0.619D-01
Coeff:    0.174D+00 0.147D+00 0.647D+00-0.254D+00-0.733D-01 0.347D+00
Coeff:    -0.675D-01 0.331D+00-0.617D+00 0.659D-01 0.609D-01 0.182D+00
Coeff:    -0.128D+00-0.741D-01 0.262D+00-0.626D-01 0.619D-01
Gap=    0.165 Goal= None Shift= 0.000
RMSDP=1.89D-07 MaxDP=1.44D-05 DE=-4.96D-10 OVMax= 2.45D-08

Cycle 109  Pass 1  IDiag  1:
RMSU=  1.68D-08 CP:  1.00D+00  1.25D+00  1.57D+00  5.03D-01 -3.66D-01
                  CP:  5.03D-01 -7.93D-02 -1.27D-01 -2.55D-02
PrismC:  NFx=    2048 NFxT=       18 NFxU=       18.
PrismC:  NFx=    2048 NFxT=       18 NFxU=       18.
E= -2122.70712882278    Delta-E=    -0.000000006741 Rises=F Damp=F
DIIS: error= 1.92D-06 at cycle 109 NSaved=  18.
NSaved=18 IEnMin=11 EnMin= -2122.70712887367    IErMin= 3 ErrMin= 5.29D-08
ErrMax= 1.92D-06 EMaxC= 1.00D-01 BMatC= 1.93D-10 BMatP= 3.08D-13
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com:  0.173D+00 0.146D+00 0.648D+00-0.254D+00-0.744D-01 0.349D+00
Coeff-Com: -0.683D-01 0.332D+00-0.619D+00 0.664D-01 0.610D-01 0.182D+00
Coeff-Com: -0.129D+00-0.740D-01 0.266D+00-0.613D-01 0.615D-01-0.539D-02
Coeff:    0.173D+00 0.146D+00 0.648D+00-0.254D+00-0.744D-01 0.349D+00
Coeff:    -0.683D-01 0.332D+00-0.619D+00 0.664D-01 0.610D-01 0.182D+00
Coeff:    -0.129D+00-0.740D-01 0.266D+00-0.613D-01 0.615D-01-0.539D-02
Gap=    0.165 Goal= None Shift= 0.000
RMSDP=3.56D-09 MaxDP=2.25D-07 DE=-6.74D-09 OVMax= 3.38D-10

Density matrix is not changing but DIIS error= 1.92D-06 CofLast=-5.39D-03.
The SCF is confused.
Error termination via Lnk1e in /home/gaussd02/g03/l502.exe at Fri Mar 12 20:34:09 2010.
Job cpu time:  0 days  7 hours  7 minutes 20.0 seconds.
File lengths (MBytes):  RWF= 363 Int=    0 D2E=    0 Chk=    15 Scr=    1

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