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jeanie163金虫 (小有名气)
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[交流]
【求助】TD-DFT 失败
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input file %chk=td-2.chk #p td=(nstates=10,root=1,direct) b3lyp/6-31+g(d) Title Card Required 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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