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404283110木蟲 (初入文壇)
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[求助]
Convergence criterion not met(2070#錯(cuò)誤)
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新手求助各位大俠,我對(duì)螺噁嗪分子進(jìn)行平衡激發(fā)態(tài)計(jì)算時(shí),老是爆出Convergence criterion not met(2070#錯(cuò)誤);第一次計(jì)算完,學(xué)長讓我增大循環(huán)次數(shù),于是我就scf=maxcyc=500,然后運(yùn)行了2天多,到了循環(huán)次數(shù)上限后又爆出Convergence criterion not met,我該怎么辦呢?是繼續(xù)提升maxcyc嗎? ****************************************** 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 ---------------------------------------------------------- 下面是最后幾段循環(huán)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 |
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