24小时热门版块排行榜

返回列表

404283110

木虫 (初入文坛)

应助: 1 (幼儿园)
金币: 2583.9
红花: 2
帖子: 45
在线: 22.1小时
虫号: 2697864
注册: 2013-10-04
性别: GG
专业: 有机分子功能材料化学

[求助] Convergence criterion not met（2070#错误）

新手求助各位大侠，我对螺噁嗪分子进行平衡激发态计算时，老是爆出Convergence criterion not met（2070#错误）；第一次计算完，学长让我增大循环次数，于是我就scf=maxcyc=500，然后运行了2天多，到了循环次数上限后又爆出Convergence criterion not met，我该怎么办呢？是继续提升maxcyc吗？

******************************************
Gaussian 09:  IA32W-G09RevA.02 11-Jun-2009
            18-Mar-2014
******************************************
%mem=1400MB
%chk=E:\spirooxazine_Gaussian\opt_td_spiro.chk
%nprocshared=2
Will use up to 2 processors via shared memory.
----------------------------------------------------------
#p opt td rb3lyp/6-31g(d) geom=connectivity scf=maxcyc=500
----------------------------------------------------------

下面是最后几段循环信息：

Cycle 491  Pass 1  IDiag  1:
RMSU=  7.55D-07 CP:  1.00D+00  3.00D+00  6.24D-01 -1.66D+00 -1.33D+00
                  CP:  3.00D+00  3.00D+00
E= -1035.02190998609    Delta-E=    -0.000000423393 Rises=F Damp=F
DIIS: error= 1.70D-05 at cycle 487 NSaved=  16.
NSaved=16 IEnMin= 2 EnMin= -1035.02191314977    IErMin= 7 ErrMin= 2.94D-06
ErrMax= 1.70D-05 EMaxC= 1.00D-01 BMatC= 1.98D-07 BMatP= 2.90D-09
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Large coefficients: NSaved= 16 BigCof= 0.00 CofMax= 10.00 Det=-5.93D-15
Inversion failed.  Reducing to 15 matrices.
Coeff-Com:  0.576D+01-0.828D+01 0.111D+01 0.472D+00 0.987D+00-0.234D+01
Coeff-Com:  0.263D+01 0.572D+00-0.244D+00 0.473D+00 0.533D+00 0.226D+00
Coeff-Com: -0.135D+01-0.785D+00 0.124D+01
Coeff:    0.576D+01-0.828D+01 0.111D+01 0.472D+00 0.987D+00-0.234D+01
Coeff:    0.263D+01 0.572D+00-0.244D+00 0.473D+00 0.533D+00 0.226D+00
Coeff:    -0.135D+01-0.785D+00 0.124D+01
Gap=    0.024 Goal= None Shift= 0.000
RMSDP=5.38D-07 MaxDP=1.27D-05 DE=-4.23D-07 OVMax= 1.82D-04

Cycle 492  Pass 1  IDiag  1:
RMSU=  2.51D-08 CP:  1.00D+00  3.00D+00  2.41D+00 -3.00D+00 -3.00D+00
                  CP:  3.00D+00  3.00D+00  1.50D+00
E= -1035.02191001077    Delta-E=    -0.000000024682 Rises=F Damp=F
DIIS: error= 1.67D-05 at cycle 488 NSaved=  16.
NSaved=16 IEnMin= 2 EnMin= -1035.02191314977    IErMin= 7 ErrMin= 2.94D-06
ErrMax= 1.67D-05 EMaxC= 1.00D-01 BMatC= 1.89D-07 BMatP= 2.90D-09
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com:  0.557D+01-0.790D+01 0.992D+00 0.407D+00 0.975D+00-0.268D+01
Coeff-Com:  0.285D+01 0.426D+00-0.156D+00 0.259D+00 0.124D+01 0.307D+00
Coeff-Com: -0.271D+01-0.174D+01 0.181D+01 0.136D+01
Coeff:    0.557D+01-0.790D+01 0.992D+00 0.407D+00 0.975D+00-0.268D+01
Coeff:    0.285D+01 0.426D+00-0.156D+00 0.259D+00 0.124D+01 0.307D+00
Coeff:    -0.271D+01-0.174D+01 0.181D+01 0.136D+01
Gap=    0.024 Goal= None Shift= 0.000
RMSDP=2.96D-06 MaxDP=7.49D-05 DE=-2.47D-08 OVMax= 9.98D-04

Cycle 493  Pass 1  IDiag  1:
RMSU=  5.72D-08 CP:  1.00D+00  2.66D+00  3.00D+00 -3.00D+00 -3.00D+00
                  CP:  4.18D-01 -3.00D+00  4.51D-04  5.22D-02
E= -1035.02190995008    Delta-E=       0.000000060686 Rises=F Damp=F
DIIS: error= 1.64D-05 at cycle 489 NSaved=  17.
NSaved=17 IEnMin= 2 EnMin= -1035.02191314977    IErMin= 7 ErrMin= 2.94D-06
ErrMax= 1.64D-05 EMaxC= 1.00D-01 BMatC= 1.84D-07 BMatP= 2.90D-09
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com:  0.520D+01-0.733D+01 0.873D+00 0.362D+00 0.889D+00-0.256D+01
Coeff-Com:  0.268D+01 0.418D+00-0.303D+00 0.906D-01 0.154D+01 0.500D+00
Coeff-Com: -0.383D+01-0.294D+01 0.210D+01 0.192D+01 0.139D+01
Coeff:    0.520D+01-0.733D+01 0.873D+00 0.362D+00 0.889D+00-0.256D+01
Coeff:    0.268D+01 0.418D+00-0.303D+00 0.906D-01 0.154D+01 0.500D+00
Coeff:    -0.383D+01-0.294D+01 0.210D+01 0.192D+01 0.139D+01
Gap=    0.024 Goal= None Shift= 0.000
RMSDP=7.59D-06 MaxDP=1.89D-04 DE= 6.07D-08 OVMax= 2.56D-03

Cycle 494  Pass 1  IDiag  1:
RMSU=  4.11D-08 CP:  1.00D+00  7.53D-01  3.00D+00 -2.86D+00 -3.00D+00
                  CP: -3.00D+00 -3.00D+00 -1.12D-03  9.28D-01  2.05D+00
E= -1035.02190975091    Delta-E=       0.000000199176 Rises=F Damp=F
DIIS: error= 1.69D-05 at cycle 490 NSaved=  18.
NSaved=18 IEnMin= 2 EnMin= -1035.02191314977    IErMin= 7 ErrMin= 2.94D-06
ErrMax= 1.69D-05 EMaxC= 1.00D-01 BMatC= 1.94D-07 BMatP= 2.90D-09
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com:  0.504D+01-0.707D+01 0.810D+00 0.353D+00 0.817D+00-0.233D+01
Coeff-Com:  0.246D+01 0.519D+00-0.630D+00-0.831D-01 0.167D+01 0.525D+00
Coeff-Com: -0.443D+01-0.423D+01 0.234D+01 0.229D+01 0.195D+01 0.101D+01
Coeff:    0.504D+01-0.707D+01 0.810D+00 0.353D+00 0.817D+00-0.233D+01
Coeff:    0.246D+01 0.519D+00-0.630D+00-0.831D-01 0.167D+01 0.525D+00
Coeff:    -0.443D+01-0.423D+01 0.234D+01 0.229D+01 0.195D+01 0.101D+01
Gap=    0.024 Goal= None Shift= 0.000
RMSDP=1.33D-05 MaxDP=3.30D-04 DE= 1.99D-07 OVMax= 4.50D-03

Cycle 495  Pass 1  IDiag  1:
RMSU=  6.33D-08 CP:  1.00D+00 -2.59D+00  3.00D+00 -4.73D-01 -3.00D+00
                  CP: -3.00D+00  3.00D+00 -1.00D-03  1.06D+00  3.00D+00
                  CP:  1.81D+00
E= -1035.02190933654    Delta-E=       0.000000414370 Rises=F Damp=F
DIIS: error= 1.84D-05 at cycle 491 NSaved=  19.
NSaved=19 IEnMin= 2 EnMin= -1035.02191314977    IErMin= 7 ErrMin= 2.94D-06
ErrMax= 1.84D-05 EMaxC= 1.00D-01 BMatC= 2.33D-07 BMatP= 2.90D-09
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com:  0.434D+01-0.608D+01 0.708D+00 0.299D+00 0.731D+00-0.214D+01
Coeff-Com:  0.225D+01 0.317D+00-0.359D+00-0.109D+00 0.168D+01 0.439D+00
Coeff-Com: -0.454D+01-0.345D+01 0.214D+01 0.211D+01 0.219D+01 0.165D+01
Coeff-Com: -0.117D+01
Coeff:    0.434D+01-0.608D+01 0.708D+00 0.299D+00 0.731D+00-0.214D+01
Coeff:    0.225D+01 0.317D+00-0.359D+00-0.109D+00 0.168D+01 0.439D+00
Coeff:    -0.454D+01-0.345D+01 0.214D+01 0.211D+01 0.219D+01 0.165D+01
Coeff:    -0.117D+01
Gap=    0.024 Goal= None Shift= 0.000
RMSDP=1.35D-05 MaxDP=3.31D-04 DE= 4.14D-07 OVMax= 4.57D-03

Cycle 496  Pass 1  IDiag  1:
RMSU=  2.70D-08 CP:  1.00D+00  8.03D-01  3.00D+00 -3.00D+00 -3.00D+00
                  CP: -3.00D+00 -3.00D+00 -1.70D-03  1.39D+00  3.00D+00
                  CP:  1.71D+00  5.14D-01
E= -1035.02190979190    Delta-E=    -0.000000455368 Rises=F Damp=F
DIIS: error= 1.58D-05 at cycle 492 NSaved=  20.
NSaved=20 IEnMin= 2 EnMin= -1035.02191314977    IErMin= 7 ErrMin= 2.94D-06
ErrMax= 1.58D-05 EMaxC= 1.00D-01 BMatC= 1.72D-07 BMatP= 2.90D-09
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com:  0.277D+01-0.386D+01 0.431D+00 0.198D+00 0.446D+00-0.132D+01
Coeff-Com:  0.138D+01 0.238D+00-0.624D+00-0.430D+00 0.172D+01 0.772D-01
Coeff-Com: -0.553D+01-0.298D+01 0.195D+01 0.193D+01 0.265D+01 0.416D+01
Coeff-Com: -0.461D+01 0.239D+01
Coeff:    0.277D+01-0.386D+01 0.431D+00 0.198D+00 0.446D+00-0.132D+01
Coeff:    0.138D+01 0.238D+00-0.624D+00-0.430D+00 0.172D+01 0.772D-01
Coeff:    -0.553D+01-0.298D+01 0.195D+01 0.193D+01 0.265D+01 0.416D+01
Coeff:    -0.461D+01 0.239D+01
Gap=    0.024 Goal= None Shift= 0.000
RMSDP=7.76D-06 MaxDP=1.97D-04 DE=-4.55D-07 OVMax= 2.61D-03

Cycle 497  Pass 1  IDiag  1:
RMSU=  6.73D-08 CP:  1.00D+00 -1.14D+00  3.00D+00 -3.00D+00 -3.00D+00
                  CP: -3.00D+00 -3.00D+00 -3.28D-03  2.61D+00  3.00D+00
                  CP:  3.00D+00  3.00D+00  3.00D+00
E= -1035.02190961034    Delta-E=       0.000000181564 Rises=F Damp=F
DIIS: error= 1.52D-05 at cycle 493 NSaved=  20.
NSaved=20 IEnMin= 2 EnMin= -1035.02191314977    IErMin= 7 ErrMin= 2.94D-06
ErrMax= 1.52D-05 EMaxC= 1.00D-01 BMatC= 1.61D-07 BMatP= 2.90D-09
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com:  0.423D+01-0.591D+01 0.676D+00 0.292D+00 0.684D+00-0.202D+01
Coeff-Com:  0.217D+01 0.281D+00-0.425D+00-0.222D+00 0.191D+01 0.288D+00
Coeff-Com: -0.464D+01-0.497D+01 0.236D+01 0.248D+01 0.278D+01 0.167D+01
Coeff-Com:  0.335D+00-0.973D+00
Coeff:    0.423D+01-0.591D+01 0.676D+00 0.292D+00 0.684D+00-0.202D+01
Coeff:    0.217D+01 0.281D+00-0.425D+00-0.222D+00 0.191D+01 0.288D+00
Coeff:    -0.464D+01-0.497D+01 0.236D+01 0.248D+01 0.278D+01 0.167D+01
Coeff:    0.335D+00-0.973D+00
Gap=    0.024 Goal= None Shift= 0.000
RMSDP=8.83D-06 MaxDP=2.23D-04 DE= 1.82D-07 OVMax= 2.97D-03

Cycle 498  Pass 1  IDiag  1:
RMSU=  6.87D-09 CP:  1.00D+00  1.07D+00  3.00D+00 -3.00D+00 -3.00D+00
                  CP: -3.00D+00 -3.00D+00 -1.84D-03  1.61D+00  3.00D+00
                  CP:  1.75D+00  7.73D-01  1.37D+00  8.29D-02
E= -1035.02190983118    Delta-E=    -0.000000220843 Rises=F Damp=F
DIIS: error= 1.54D-05 at cycle 494 NSaved=  20.
NSaved=20 IEnMin= 2 EnMin= -1035.02191314977    IErMin= 7 ErrMin= 2.94D-06
ErrMax= 1.54D-05 EMaxC= 1.00D-01 BMatC= 1.64D-07 BMatP= 2.90D-09
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com:  0.524D+01-0.748D+01 0.101D+01 0.390D+00 0.982D+00-0.267D+01
Coeff-Com:  0.288D+01 0.135D+00 0.511D+00 0.491D+00 0.986D+00 0.132D+00
Coeff-Com: -0.187D+01 0.128D+01 0.713D+00 0.538D-01-0.111D+01-0.314D+00
Coeff-Com: -0.780D+00 0.422D+00
Coeff:    0.524D+01-0.748D+01 0.101D+01 0.390D+00 0.982D+00-0.267D+01
Coeff:    0.288D+01 0.135D+00 0.511D+00 0.491D+00 0.986D+00 0.132D+00
Coeff:    -0.187D+01 0.128D+01 0.713D+00 0.538D-01-0.111D+01-0.314D+00
Coeff:    -0.780D+00 0.422D+00
Gap=    0.024 Goal= None Shift= 0.000
RMSDP=3.80D-05 MaxDP=9.45D-04 DE=-2.21D-07 OVMax= 1.28D-02

Cycle 499  Pass 1  IDiag  1:
RMSU=  1.92D-05 CP:  1.00D+00  3.00D+00 -3.00D+00 -3.00D+00 -3.00D+00
                  CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00 -3.68D-01
                  CP:  3.00D+00 -1.42D-01  1.63D-01  2.74D-01 -3.28D-01
E= -1035.02191070781    Delta-E=    -0.000000876630 Rises=F Damp=F
DIIS: error= 1.50D-05 at cycle 495 NSaved=  20.
NSaved=20 IEnMin= 2 EnMin= -1035.02191314977    IErMin= 7 ErrMin= 2.94D-06
ErrMax= 1.50D-05 EMaxC= 1.00D-01 BMatC= 1.54D-07 BMatP= 2.90D-09
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com:  0.572D+01-0.814D+01 0.107D+01 0.416D+00 0.106D+01-0.289D+01
Coeff-Com:  0.309D+01 0.226D+00 0.378D+00 0.473D+00 0.114D+01 0.250D+00
Coeff-Com: -0.249D+01 0.146D+01 0.850D+00 0.754D-01-0.108D+01-0.394D+00
Coeff-Com: -0.483D+00 0.263D+00
Coeff:    0.572D+01-0.814D+01 0.107D+01 0.416D+00 0.106D+01-0.289D+01
Coeff:    0.309D+01 0.226D+00 0.378D+00 0.473D+00 0.114D+01 0.250D+00
Coeff:    -0.249D+01 0.146D+01 0.850D+00 0.754D-01-0.108D+01-0.394D+00
Coeff:    -0.483D+00 0.263D+00
Gap=    0.024 Goal= None Shift= 0.000
RMSDP=9.45D-06 MaxDP=2.32D-04 DE=-8.77D-07 OVMax= 3.19D-03

Cycle 500  Pass 1  IDiag  1:
RMSU=  2.46D-08 CP:  1.00D+00  3.00D+00 -3.00D+00 -3.00D+00 -3.00D+00
                  CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00 -6.31D-01
                  CP:  3.00D+00 -3.80D-01  9.46D-01  2.15D-01 -3.49D-01
                  CP:  6.52D-01
E= -1035.02191048514    Delta-E=       0.000000222669 Rises=F Damp=F
DIIS: error= 1.55D-05 at cycle 496 NSaved=  20.
NSaved=20 IEnMin= 2 EnMin= -1035.02191314977    IErMin= 7 ErrMin= 2.94D-06
ErrMax= 1.55D-05 EMaxC= 1.00D-01 BMatC= 1.63D-07 BMatP= 2.90D-09
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com:  0.612D+01-0.872D+01 0.116D+01 0.465D+00 0.110D+01-0.281D+01
Coeff-Com:  0.308D+01 0.352D+00 0.930D-01 0.352D+00 0.124D+01 0.405D-02
Coeff-Com: -0.446D+01 0.160D+01 0.723D+00-0.431D-01-0.276D+00-0.112D+01
Coeff-Com:  0.946D+00 0.119D+01
Coeff:    0.612D+01-0.872D+01 0.116D+01 0.465D+00 0.110D+01-0.281D+01
Coeff:    0.308D+01 0.352D+00 0.930D-01 0.352D+00 0.124D+01 0.405D-02
Coeff:    -0.446D+01 0.160D+01 0.723D+00-0.431D-01-0.276D+00-0.112D+01
Coeff:    0.946D+00 0.119D+01
Gap=    0.024 Goal= None Shift= 0.000
RMSDP=6.91D-06 MaxDP=1.70D-04 DE= 2.23D-07 OVMax= 2.33D-03

>>>>>>>>>> Convergence criterion not met.
SCF Done:  E(RB3LYP) =  -1035.02191049    A.U. after  501 cycles
         Convg  = 0.6910D-05          -V/T =  2.0098
KE= 1.025005873179D+03 PE=-6.661660419998D+03 EE= 2.470965935738D+03
Convergence failure -- run terminated.
Error termination via Lnk1e in d:\G09\l502.exe at Fri Mar 21 04:44:07 2014.
Job cpu time:  2 days 18 hours  9 minutes 28.0 seconds.
File lengths (MBytes):  RWF= 552 Int=    0 D2E=    0 Chk=    33 Scr=    1

回复此楼