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标题: Gaussican 设置好参数最终优化不收敛 [打印本页]

作者
Author: 不会量化计算 时间: 2021-4-30 13:49
标题: Gaussican 设置好参数最终优化不收敛
这是我的输入文件最后不收敛求各位大神老师帮忙分析一下附件为输出收敛失败的log文件
%nprocshared=8
%mem=50GB
%chk=\mnt\hgfs\Linux\GGGG-Cu2.chk
#p opt freq cam-b3lyp/genecp scrf=(solvent=water,smd) guess=read scf=conver=6 scf=(novaracc,noincfock) scf=vshift=500 int=acc2e=12

gggg-cu

0 2
C                -2.53503300 2.14018119 0.64611099
C                -2.37485366 3.07407386 -0.56757604
C                -3.53529252 4.06329966 -0.59079317
C                -4.81981274 3.24842963 -0.71063540
C                -4.93186532 2.30683502 0.50354681
H                -1.44637574 3.59927537 -0.49389950
H                -2.47897487 2.72053452 1.54306388
H                -3.54680833 4.64052452 0.31024075
H                -5.66632477 3.90219852 -0.73803932
H                -4.99761867 2.89196708 1.39795044
C                -3.61292863 -1.43902176 -1.08642254
C                -2.40558536 -2.34037613 -1.53244753
C                -0.99116562 -0.79128488 -0.76186889
C                -1.99550449 0.27734504 -0.39836425
C                -3.19578875 -0.51210380 0.09283559
H                -2.10337914 -2.95831362 -0.71275957
H                -3.91398135 -0.83389370 -1.91611849
H                -0.14378732 -1.02045969 -0.14901184
H                -2.92328921 -1.09797162 0.94477487
O                -3.79137234 1.44129155 0.58058922
O                -1.29069722 -1.50656420 -1.93859467
O                -1.50556251 1.16782725 0.59948488
C                -6.19118255 1.44305459 0.32638435
O                -6.87549132 1.09095019 1.32198275
O                -6.56781889 1.04860336 -1.00158419
O                -4.77801303 2.47568096 -1.91362737
C                -2.41774213 1.11305778 -1.62567070
O                -1.64879427 1.23957744 -2.61400581
O                -3.70926989 1.75344290 -1.60870944
O                -4.70462271 -2.26649353 -0.67503244
O                -2.38960731 2.30428108 -1.77228665
H                -2.28831791 2.89104745 -2.52633033
O                -3.40625960 4.94543666 -1.70852993
H                -4.14862217 5.55404317 -1.72129884
O                -4.26900368 0.36142529 0.45448916
H                -5.02073074 -0.15989918 0.74730661
O                -2.81044189 -3.16531994 -2.62812502
H                -2.07793237 -3.72671533 -2.89310831
C                -7.09254917 -0.87754979 -5.12097217
C                -6.07020582 0.10417845 -5.72298692
C                -4.69913374 -0.56473298 -5.75988969
C                -4.32712326 -0.90545026 -4.31558808
C                -5.38867849 -1.86467129 -3.74116211
H                -6.37490485 0.37635302 -6.71234855
H                -7.17825642 -1.72846399 -5.76417135
H                -4.73794246 -1.45567728 -6.35275900
H                -3.36516928 -1.37154200 -4.28424504
H                -5.37370079 -2.77359316 -4.30509978
C                -7.72597335 0.70173648 -1.38344017
C                -8.83274549 1.81706511 -1.32537714
C                -9.19365375 1.54050001 -3.51267256
C                -8.07706166 0.57047775 -3.81292996
C                -8.00173760 -0.28364905 -2.55792954
H                -9.78696243 1.36286607 -1.15632135
H                -6.77708201 1.17000985 -1.53893375
H             -10.17047980 1.44694261 -3.93811317
H                -8.93062289 -0.79201594 -2.40516082
O                -6.68809939 -1.27662047 -3.80471678
O                -8.86654893 2.54432092 -2.57817083
O                -8.33077087 -0.20986552 -4.97920533
C                -5.07639173 -2.14082064 -2.26290869
O                -5.33992921 -3.26714858 -1.76384325
O                -4.49077505 -1.10869017 -1.44972027
O                -4.29707085 0.29743082 -3.54194131
C                -6.72743062 1.29015278 -4.01009031
O                -6.70287798 2.48032475 -4.41619582
O                -5.48964218 0.59212783 -3.74055952
O                -7.70890734 -0.02252613 -0.15038777
O                -5.99564242 1.27795889 -4.90994942
H                -5.35444148 1.88606736 -5.28508513
O                -3.73267983 0.32733214 -6.32246766
H                -2.87190109 -0.09788152 -6.33301574
O                -6.95390649 -1.25161635 -2.65914967
H                -6.91144820 -1.76329370 -1.84824194
O                -8.53941390 2.72091125 -0.25625485
H                -9.21812602 3.39831345 -0.21535811
Cu             -5.06640695 0.57146389 -1.95672287

Cu 0
lanl2dz
****
C H 0
6-311g*
****
O 0
6-311g**
****

Cu 0
lanl2dz

收敛失败Log输出文件部分内容如下

Cycle 122  Pass 1  IDiag  1:
FoFJK:  IHMeth= 1 ICntrl=    0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F
E= -3076.41736002459    Delta-E=       0.000000084074 Rises=F Damp=F
DIIS: error= 1.88D-05 at cycle 122 NSaved=  20.
NSaved=20 IEnMin=19 EnMin= -3076.41736010866    IErMin=19 ErrMin= 1.87D-05
ErrMax= 1.88D-05 EMaxC= 1.00D-01 BMatC= 2.17D-06 BMatP= 1.60D-06
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.100D+01 0.440D+01-0.294D+01-0.199D+01 0.798D+00 0.126D+01
Coeff-Com: -0.643D+00 0.167D+00-0.205D+00-0.349D+00-0.655D+00 0.476D+00
Coeff-Com:  0.955D+00-0.667D-01 0.164D+00-0.547D+00 0.793D-01-0.517D+01
Coeff-Com:  0.552D+01 0.738D+00
Coeff:    -0.100D+01 0.440D+01-0.294D+01-0.199D+01 0.798D+00 0.126D+01
Coeff:    -0.643D+00 0.167D+00-0.205D+00-0.349D+00-0.655D+00 0.476D+00
Coeff:    0.955D+00-0.667D-01 0.164D+00-0.547D+00 0.793D-01-0.517D+01
Coeff:    0.552D+01 0.738D+00
Gap=    0.131 Goal= None Shift= 0.500
Gap=    0.100 Goal= None Shift= 0.500
RMSDP=3.60D-06 MaxDP=5.60D-04 DE= 8.41D-08 OVMax= 1.32D-03

Cycle 123  Pass 1  IDiag  1:
FoFJK:  IHMeth= 1 ICntrl=    0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F
E= -3076.41736042654    Delta-E=    -0.000000401957 Rises=F Damp=F
DIIS: error= 1.83D-05 at cycle 123 NSaved=  20.
NSaved=20 IEnMin=20 EnMin= -3076.41736042654    IErMin=20 ErrMin= 1.83D-05
ErrMax= 1.83D-05 EMaxC= 1.00D-01 BMatC= 2.67D-06 BMatP= 1.60D-06
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com:  0.265D+01-0.264D+01-0.166D+01 0.163D+01 0.867D+00-0.115D+01
Coeff-Com:  0.186D+00-0.137D+00 0.661D+00-0.272D+01 0.990D+00 0.158D+01
Coeff-Com:  0.557D+00-0.458D+00-0.445D+00-0.126D+00-0.409D+01 0.489D+01
Coeff-Com: -0.138D+01 0.180D+01
Coeff:    0.265D+01-0.264D+01-0.166D+01 0.163D+01 0.867D+00-0.115D+01
Coeff:    0.186D+00-0.137D+00 0.661D+00-0.272D+01 0.990D+00 0.158D+01
Coeff:    0.557D+00-0.458D+00-0.445D+00-0.126D+00-0.409D+01 0.489D+01
Coeff:    -0.138D+01 0.180D+01
Gap=    0.131 Goal= None Shift= 0.500
Gap=    0.100 Goal= None Shift= 0.500
RMSDP=3.14D-06 MaxDP=5.18D-04 DE=-4.02D-07 OVMax= 1.24D-03

Cycle 124  Pass 1  IDiag  1:
FoFJK:  IHMeth= 1 ICntrl=    0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F
E= -3076.41736089386    Delta-E=    -0.000000467322 Rises=F Damp=F
DIIS: error= 1.83D-05 at cycle 124 NSaved=  20.
NSaved=20 IEnMin=20 EnMin= -3076.41736089386    IErMin=20 ErrMin= 1.83D-05
ErrMax= 1.83D-05 EMaxC= 1.00D-01 BMatC= 2.48D-06 BMatP= 1.60D-06
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com:  0.800D+00-0.531D+00 0.558D-01 0.911D-01-0.129D+01 0.145D+00
Coeff-Com:  0.168D+00-0.238D+00 0.255D+00 0.134D+00 0.739D+00 0.249D+00
Coeff-Com:  0.450D+00-0.431D+00-0.400D+00-0.605D+01 0.604D+01 0.678D-01
Coeff-Com:  0.286D+00 0.464D+00
Coeff:    0.800D+00-0.531D+00 0.558D-01 0.911D-01-0.129D+01 0.145D+00
Coeff:    0.168D+00-0.238D+00 0.255D+00 0.134D+00 0.739D+00 0.249D+00
Coeff:    0.450D+00-0.431D+00-0.400D+00-0.605D+01 0.604D+01 0.678D-01
Coeff:    0.286D+00 0.464D+00
Gap=    0.131 Goal= None Shift= 0.500
Gap=    0.100 Goal= None Shift= 0.500
RMSDP=2.51D-06 MaxDP=3.85D-04 DE=-4.67D-07 OVMax= 1.07D-03

Cycle 125  Pass 1  IDiag  1:
FoFJK:  IHMeth= 1 ICntrl=    0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F
E= -3076.41736201338    Delta-E=    -0.000001119513 Rises=F Damp=F
DIIS: error= 1.89D-05 at cycle 125 NSaved=  20.
NSaved=20 IEnMin=20 EnMin= -3076.41736201338    IErMin=19 ErrMin= 1.83D-05
ErrMax= 1.89D-05 EMaxC= 1.00D-01 BMatC= 1.88D-06 BMatP= 1.60D-06
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com:  0.354D+00 0.298D+00-0.135D-01-0.114D+01-0.364D-01-0.196D+00
Coeff-Com: -0.506D+00 0.344D+00 0.645D+00 0.754D+00 0.460D+00 0.177D+00
Coeff-Com: -0.678D+00-0.337D+00-0.655D+01 0.654D+01-0.247D-01 0.601D+00
Coeff-Com:  0.370D+00-0.633D-01
Coeff:    0.354D+00 0.298D+00-0.135D-01-0.114D+01-0.364D-01-0.196D+00
Coeff:    -0.506D+00 0.344D+00 0.645D+00 0.754D+00 0.460D+00 0.177D+00
Coeff:    -0.678D+00-0.337D+00-0.655D+01 0.654D+01-0.247D-01 0.601D+00
Coeff:    0.370D+00-0.633D-01
Gap=    0.131 Goal= None Shift= 0.500
Gap=    0.100 Goal= None Shift= 0.500
RMSDP=2.27D-06 MaxDP=3.50D-04 DE=-1.12D-06 OVMax= 9.83D-04

Cycle 126  Pass 1  IDiag  1:
FoFJK:  IHMeth= 1 ICntrl=    0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F
E= -3076.41736299815    Delta-E=    -0.000000984768 Rises=F Damp=F
DIIS: error= 1.92D-05 at cycle 126 NSaved=  20.
NSaved=20 IEnMin=20 EnMin= -3076.41736299815    IErMin=18 ErrMin= 1.83D-05
ErrMax= 1.92D-05 EMaxC= 1.00D-01 BMatC= 1.70D-06 BMatP= 1.60D-06
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com:  0.848D+00 0.148D+00-0.130D+01 0.679D-01-0.443D+00-0.643D+00
Coeff-Com:  0.163D+00 0.714D+00 0.801D+00 0.657D+00 0.596D+00-0.658D+00
Coeff-Com: -0.676D+00-0.749D+01 0.730D+01-0.150D+00 0.553D+00 0.217D+00
Coeff-Com:  0.210D+01-0.180D+01
Coeff:    0.848D+00 0.148D+00-0.130D+01 0.679D-01-0.443D+00-0.643D+00
Coeff:    0.163D+00 0.714D+00 0.801D+00 0.657D+00 0.596D+00-0.658D+00
Coeff:    -0.676D+00-0.749D+01 0.730D+01-0.150D+00 0.553D+00 0.217D+00
Coeff:    0.210D+01-0.180D+01
Gap=    0.131 Goal= None Shift= 0.500
Gap=    0.100 Goal= None Shift= 0.500
RMSDP=1.27D-06 MaxDP=1.97D-04 DE=-9.85D-07 OVMax= 5.91D-04

Cycle 127  Pass 1  IDiag  1:
FoFJK:  IHMeth= 1 ICntrl=    0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F
E= -3076.41736365790    Delta-E=    -0.000000659753 Rises=F Damp=F
DIIS: error= 1.88D-05 at cycle 127 NSaved=  20.
NSaved=20 IEnMin=20 EnMin= -3076.41736365790    IErMin=17 ErrMin= 1.83D-05
ErrMax= 1.88D-05 EMaxC= 1.00D-01 BMatC= 1.23D-06 BMatP= 1.60D-06
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com:  0.555D+00-0.792D+00 0.194D+00-0.406D+00-0.776D+00 0.551D+00
Coeff-Com:  0.473D+00 0.433D+00 0.295D+00 0.498D+00-0.217D+00-0.308D+00
Coeff-Com: -0.663D+01 0.607D+01-0.217D+00 0.406D+00 0.633D-01 0.362D+01
Coeff-Com: -0.389D+01 0.108D+01
Coeff:    0.555D+00-0.792D+00 0.194D+00-0.406D+00-0.776D+00 0.551D+00
Coeff:    0.473D+00 0.433D+00 0.295D+00 0.498D+00-0.217D+00-0.308D+00
Coeff:    -0.663D+01 0.607D+01-0.217D+00 0.406D+00 0.633D-01 0.362D+01
Coeff:    -0.389D+01 0.108D+01
Gap=    0.131 Goal= None Shift= 0.500
Gap=    0.100 Goal= None Shift= 0.500
RMSDP=1.51D-06 MaxDP=2.00D-04 DE=-6.60D-07 OVMax= 6.61D-04

Cycle 128  Pass 1  IDiag  1:
FoFJK:  IHMeth= 1 ICntrl=    0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F
Error on total polarization charges =  0.07350
E= -3076.41736401507    Delta-E=    -0.000000357168 Rises=F Damp=F
DIIS: error= 1.86D-05 at cycle 128 NSaved=  20.
NSaved=20 IEnMin=20 EnMin= -3076.41736401507    IErMin=16 ErrMin= 1.83D-05
ErrMax= 1.86D-05 EMaxC= 1.00D-01 BMatC= 1.36D-06 BMatP= 1.23D-06
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.253D+00 0.195D+00-0.220D+00-0.506D+00 0.185D+00 0.401D+00
Coeff-Com:  0.599D+00 0.396D+00-0.234D+00-0.285D+00 0.132D+00-0.524D+01
Coeff-Com:  0.478D+01-0.836D+00 0.609D+00-0.144D+00 0.593D+01-0.662D+01
Coeff-Com:  0.929D+00 0.118D+01
Coeff:    -0.253D+00 0.195D+00-0.220D+00-0.506D+00 0.185D+00 0.401D+00
Coeff:    0.599D+00 0.396D+00-0.234D+00-0.285D+00 0.132D+00-0.524D+01
Coeff:    0.478D+01-0.836D+00 0.609D+00-0.144D+00 0.593D+01-0.662D+01
Coeff:    0.929D+00 0.118D+01
Gap=    0.131 Goal= None Shift= 0.500
Gap=    0.100 Goal= None Shift= 0.500
RMSDP=1.54D-06 MaxDP=2.29D-04 DE=-3.57D-07 OVMax= 6.84D-04

>>>>>>>>>> Convergence criterion not met.
SCF Done:  E(UCAM-B3LYP) =  -3076.41736402    A.U. after  129 cycles
         Convg  = 0.1536D-05          -V/T =  2.0171
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 2.4544 S= 1.1445
<L.S>= 0.000000000000E+00
KE= 3.024798079658D+03 PE=-2.874525842122D+04 EE= 1.190307487685D+04
SMD-CDS (non-electrostatic) energy          (kcal/mol) =    10.15
(included in total energy above)
Annihilation of the first spin contaminant:
S**2 before annihilation    2.4544, after    3.1968
DiagDN has N=  1000 LTot=  3032 but NE2=    3 cannot use DSYEVD.
Convergence failure -- run terminated.
Error termination via Lnk1e in /home/superlabor/g09/l502.exe at Thu Apr 29 20:36:34 2021.
Job cpu time:  1 days 23 hours 43 minutes 53.5 seconds.
File lengths (MBytes):  RWF= 943 Int=    0 D2E=    0 Chk=    84 Scr=    1

作者
Author: 喵星大佬 时间: 2021-4-30 14:27
本帖最后由喵星大佬于 2021-4-30 14:29 编辑

仔细检查你的结构，有些O应该是C吧
O的6-311G*和6-311G**是一样的，要用6-311G**的话也应该给H

作者
Author: sobereva 时间: 2021-4-30 20:50
你用gview一看就知道结构有问题，怎么可能两个氧挨在一起作为配体

不要用CAM-B3LYP算基态，没任何好处，该用什么仔细看
简谈量子化学计算中DFT泛函的选择
http://sobereva.com/272（http://bbs.keinsci.com/thread-536-1-1.html）

甭给Cu用这么low的赝势基组，仔细看
谈谈赝势基组的选用
http://sobereva.com/373（http://bbs.keinsci.com/thread-5625-1-1.html）

opt freq时不要用scf=conver=6

当前根本都没弥散函数，写scf=(novaracc,noincfock) int=acc2e=12基本没意义

欢迎光临计算化学公社 (http://bbs.keinsci.com/)