高斯计算,有详细结果文件,结尾出现No special actions if energy rises.
因该是不收敛,但不知道是什么原因导致的。新手刚学高斯,请前辈们帮帮忙!
输入文件如下:
%chk=42N.chk
%nproc=4
#B3LYP/6-311++G** opt
Title Card Required
0 1
C 1.36892516 -0.04786483 0.00441966
C 2.76964778 -0.07391111 -0.03050443
N 3.43700668 1.03416220 -0.04487823
C 2.81139086 2.16627822 -0.02701400
C 1.41066819 2.19232450 0.00790786
N 0.74330930 1.08425119 0.02228207
H 3.28712531 -1.01033979 -0.04528041
H 3.36339622 3.08281999 -0.03890010
H 0.89319068 3.12875317 0.02268502
C 0.57445039 -1.36699973 0.02153586
C -0.82627221 -1.34095346 0.05646078
C 1.25220100 -2.59345876 0.00218891
C -1.54924417 -2.54136622 0.07203987
H -1.34374989 -0.40452477 0.07123095
C 0.52922906 -3.79387153 0.01776843
H 2.32168385 -2.61334567 -0.02447462
C -0.87149352 -3.76782526 0.05269440
H -2.61872692 -2.52147932 0.09870721
H 1.04670674 -4.73030022 0.00299865
N -1.62985567 -5.02699949 0.06903758
H -2.48924626 -4.89215709 0.56225694
H -1.82528547 -5.31062709 -0.86977155
输出文件如下:
Petite list used in FoFCou.
Harris En= -550.947216550988
Leave Link 401 at Tue Aug 21 00:42:05 2018, MaxMem= 33554432 cpu: 9.3
(Enter /share/apps/g09a01/g09/l502.exe)
Closed shell SCF:
Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
Requested convergence on MAX density matrix=1.00D-06.
Requested convergence on energy=1.00D-06.
No special actions if energy rises.
Using DIIS extrapolation, IDIIS= 1040.
Integral symmetry usage will be decided dynamically.
192908 words used for storage of precomputed grid.
IEnd= 609046 IEndB= 609046 NGot= 33554432 MDV= 33093433
LenX= 33093433 LenY= 32961948
Fock matrices will be formed incrementally for 20 cycles.
Cycle 1 Pass 1 IDiag 1:
FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0
NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T
Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 0 IOpCl= 0
NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
I1Cent= 0 NGrid= 0.
Symmetry not used in FoFCou.
E= -550.878944902003
DIIS: error= 1.46D-03 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin= -550.878944902003 IErMin= 1 ErrMin= 1.46D-03
ErrMax= 1.46D-03 EMaxC= 1.00D-01 BMatC= 7.76D-04 BMatP= 7.76D-04
IDIUse=3 WtCom= 9.85D-01 WtEn= 1.46D-02
Coeff-Com: 0.100D+01
Coeff-En: 0.100D+01
Coeff: 0.100D+01
Gap= 0.153 Goal= None Shift= 0.000
GapD= 0.153 DampG=1.000 DampE=1.000 DampFc=1.0000 IDamp=-1.
RMSDP=6.87D-04 MaxDP=3.37D-02 OVMax= 7.32D-03
Cycle 2 Pass 1 IDiag 1:
RMSU= 4.86D-04 CP: 1.00D+00
E= -550.879618162112 Delta-E= -0.000673260108 Rises=F Damp=F
DIIS: error= 5.01D-04 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 2 EnMin= -550.879618162112 IErMin= 2 ErrMin= 5.01D-04
ErrMax= 5.01D-04 EMaxC= 1.00D-01 BMatC= 1.43D-04 BMatP= 7.76D-04
IDIUse=3 WtCom= 9.95D-01 WtEn= 5.01D-03
Coeff-Com: 0.215D+00 0.785D+00
Coeff-En: 0.000D+00 0.100D+01
Coeff: 0.214D+00 0.786D+00
Gap= 0.154 Goal= None Shift= 0.000
RMSDP=2.35D-04 MaxDP=1.06D-02 DE=-6.73D-04 OVMax= 4.37D-03
Cycle 3 Pass 1 IDiag 1:
RMSU= 1.31D-04 CP: 9.93D-01 1.00D+00
E= -550.879609696707 Delta-E= 0.000008465405 Rises=F Damp=F
DIIS: error= 6.22D-04 at cycle 3 NSaved= 3.
NSaved= 3 IEnMin= 2 EnMin= -550.879618162112 IErMin= 2 ErrMin= 5.01D-04
ErrMax= 6.22D-04 EMaxC= 1.00D-01 BMatC= 1.45D-04 BMatP= 1.43D-04
IDIUse=3 WtCom= 9.94D-01 WtEn= 6.22D-03
Coeff-Com: 0.500D-02 0.501D+00 0.494D+00
Coeff-En: 0.000D+00 0.514D+00 0.486D+00
Coeff: 0.497D-02 0.501D+00 0.494D+00
Gap= 0.153 Goal= None Shift= 0.000
RMSDP=1.34D-04 MaxDP=6.99D-03 DE= 8.47D-06 OVMax= 2.98D-03
Cycle 4 Pass 1 IDiag 1:
RMSU= 3.51D-05 CP: 9.97D-01 1.04D+00 4.74D-01
E= -550.879736040124 Delta-E= -0.000126343417 Rises=F Damp=F
DIIS: error= 1.74D-04 at cycle 4 NSaved= 4.
NSaved= 4 IEnMin= 4 EnMin= -550.879736040124 IErMin= 4 ErrMin= 1.74D-04
ErrMax= 1.74D-04 EMaxC= 1.00D-01 BMatC= 6.61D-06 BMatP= 1.43D-04
IDIUse=3 WtCom= 9.98D-01 WtEn= 1.74D-03
Coeff-Com: -0.635D-02 0.240D+00 0.286D+00 0.480D+00
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01
Coeff: -0.634D-02 0.240D+00 0.286D+00 0.481D+00
Gap= 0.153 Goal= None Shift= 0.000
RMSDP=5.98D-05 MaxDP=3.32D-03 DE=-1.26D-04 OVMax= 8.84D-04
Cycle 5 Pass 1 IDiag 1:
RMSU= 2.11D-05 CP: 9.98D-01 1.03D+00 3.42D-01 6.97D-01
E= -550.879741813364 Delta-E= -0.000005773240 Rises=F Damp=F
DIIS: error= 8.07D-05 at cycle 5 NSaved= 5.
NSaved= 5 IEnMin= 5 EnMin= -550.879741813364 IErMin= 5 ErrMin= 8.07D-05
ErrMax= 8.07D-05 EMaxC= 1.00D-01 BMatC= 8.64D-07 BMatP= 6.61D-06
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.409D-02 0.802D-01 0.116D+00 0.301D+00 0.507D+00
Coeff: -0.409D-02 0.802D-01 0.116D+00 0.301D+00 0.507D+00
Gap= 0.153 Goal= None Shift= 0.000
RMSDP=1.38D-05 MaxDP=6.99D-04 DE=-5.77D-06 OVMax= 3.51D-04
Cycle 6 Pass 1 IDiag 1:
RMSU= 5.33D-06 CP: 9.98D-01 1.03D+00 3.80D-01 7.33D-01 8.08D-01
E= -550.879742599215 Delta-E= -0.000000785851 Rises=F Damp=F
DIIS: error= 2.69D-05 at cycle 6 NSaved= 6.
NSaved= 6 IEnMin= 6 EnMin= -550.879742599215 IErMin= 6 ErrMin= 2.69D-05
ErrMax= 2.69D-05 EMaxC= 1.00D-01 BMatC= 1.23D-07 BMatP= 8.64D-07
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.149D-02 0.158D-01 0.339D-01 0.127D+00 0.324D+00 0.501D+00
Coeff: -0.149D-02 0.158D-01 0.339D-01 0.127D+00 0.324D+00 0.501D+00
Gap= 0.153 Goal= None Shift= 0.000
RMSDP=6.27D-06 MaxDP=3.55D-04 DE=-7.86D-07 OVMax= 1.03D-04
Cycle 7 Pass 1 IDiag 1:
RMSU= 1.54D-06 CP: 9.98D-01 1.03D+00 3.97D-01 7.19D-01 7.62D-01
CP: 6.92D-01
E= -550.879742716905 Delta-E= -0.000000117691 Rises=F Damp=F
DIIS: error= 5.86D-06 at cycle 7 NSaved= 7.
NSaved= 7 IEnMin= 7 EnMin= -550.879742716905 IErMin= 7 ErrMin= 5.86D-06
ErrMax= 5.86D-06 EMaxC= 1.00D-01 BMatC= 4.35D-09 BMatP= 1.23D-07
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.415D-03 0.119D-02 0.704D-02 0.372D-01 0.114D+00 0.234D+00
Coeff-Com: 0.607D+00
Coeff: -0.415D-03 0.119D-02 0.704D-02 0.372D-01 0.114D+00 0.234D+00
Coeff: 0.607D+00
Gap= 0.153 Goal= None Shift= 0.000
RMSDP=1.07D-06 MaxDP=3.93D-05 DE=-1.18D-07 OVMax= 2.91D-05
Cycle 8 Pass 1 IDiag 1:
RMSU= 5.85D-07 CP: 9.98D-01 1.03D+00 3.95D-01 7.28D-01 7.66D-01
CP: 7.17D-01 8.79D-01
E= -550.879742720638 Delta-E= -0.000000003733 Rises=F Damp=F
DIIS: error= 1.78D-06 at cycle 8 NSaved= 8.
NSaved= 8 IEnMin= 8 EnMin= -550.879742720638 IErMin= 8 ErrMin= 1.78D-06
ErrMax= 1.78D-06 EMaxC= 1.00D-01 BMatC= 8.09D-10 BMatP= 4.35D-09
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.584D-05-0.178D-02-0.136D-02 0.119D-02 0.148D-01 0.534D-01
Coeff-Com: 0.335D+00 0.599D+00
Coeff: -0.584D-05-0.178D-02-0.136D-02 0.119D-02 0.148D-01 0.534D-01
Coeff: 0.335D+00 0.599D+00
Gap= 0.153 Goal= None Shift= 0.000
RMSDP=3.91D-07 MaxDP=1.72D-05 DE=-3.73D-09 OVMax= 1.62D-05
Cycle 9 Pass 1 IDiag 1:
RMSU= 1.55D-07 CP: 9.98D-01 1.03D+00 3.95D-01 7.28D-01 7.69D-01
CP: 7.27D-01 9.29D-01 7.59D-01
E= -550.879742721514 Delta-E= -0.000000000876 Rises=F Damp=F
DIIS: error= 6.08D-07 at cycle 9 NSaved= 9.
NSaved= 9 IEnMin= 9 EnMin= -550.879742721514 IErMin= 9 ErrMin= 6.08D-07
ErrMax= 6.08D-07 EMaxC= 1.00D-01 BMatC= 6.08D-11 BMatP= 8.09D-10
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.220D-04-0.101D-02-0.119D-02-0.175D-02 0.758D-03 0.134D-01
Coeff-Com: 0.127D+00 0.306D+00 0.557D+00
Coeff: 0.220D-04-0.101D-02-0.119D-02-0.175D-02 0.758D-03 0.134D-01
Coeff: 0.127D+00 0.306D+00 0.557D+00
Gap= 0.153 Goal= None Shift= 0.000
RMSDP=9.86D-08 MaxDP=3.80D-06 DE=-8.76D-10 OVMax= 3.77D-06
Cycle 10 Pass 1 IDiag 1:
RMSU= 5.47D-08 CP: 9.98D-01 1.03D+00 3.95D-01 7.28D-01 7.68D-01
CP: 7.30D-01 9.31D-01 7.74D-01 9.32D-01
E= -550.879742721575 Delta-E= -0.000000000061 Rises=F Damp=F
DIIS: error= 1.69D-07 at cycle 10 NSaved= 10.
NSaved=10 IEnMin=10 EnMin= -550.879742721575 IErMin=10 ErrMin= 1.69D-07
ErrMax= 1.69D-07 EMaxC= 1.00D-01 BMatC= 1.08D-11 BMatP= 6.08D-11
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.122D-04-0.180D-03-0.344D-03-0.103D-02-0.211D-02-0.247D-02
Coeff-Com: 0.760D-03 0.530D-01 0.314D+00 0.638D+00
Coeff: 0.122D-04-0.180D-03-0.344D-03-0.103D-02-0.211D-02-0.247D-02
Coeff: 0.760D-03 0.530D-01 0.314D+00 0.638D+00
Gap= 0.153 Goal= None Shift= 0.000
RMSDP=3.37D-08 MaxDP=1.39D-06 DE=-6.07D-11 OVMax= 2.29D-06
Cycle 11 Pass 1 IDiag 1:
RMSU= 1.66D-08 CP: 9.98D-01 1.03D+00 3.95D-01 7.28D-01 7.68D-01
CP: 7.29D-01 9.36D-01 7.94D-01 9.63D-01 8.75D-01 返回小木虫查看更多
还在算 你激动啥?多等等
谁给你的信念让你加两层弥散?
可是服务器上计算已经结束了,请问是不正常结束吗?
弥散函数是老师让我加的,方法和基组。因为是刚弄,所以也不是很懂
那你把输出文件贴出来啊
http://sobereva.com/336
问问老师加弥散的意义吧 嫌计算资源太丰富还是觉得结果太好了 想劣化一下
,
这是输出文件(本来想直接帖出的,但是一提交回复网页就报错)
这个没算完就被人停掉了。如果不是你自己做的 那你问问服务器管理员谁干的