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铁虫 (小有名气)

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[求助] 求助高斯报错 L801的解决方式~~ 已有2人参与

用高斯进行结构优化，里面包含两个赝势原子---Ag 和Te，可是总是出现报错l801 ，求助各位有什么解决方法么？
下面是报错提示，恳请前辈们给予帮助
---------------------------------------------------------------------
                  Distance matrix (angstroms):
                  1       2       3       4       5
   1  F 0.000000
   2  C 1.294223 0.000000
   3  F 2.122299 1.297363 0.000000
   4  C 4.678174 5.018528 6.314856 0.000000
   5  N 5.687569 6.139740 7.430688 1.177269 0.000000
   6  Ag 3.237299 3.218479 4.503916 1.979824 3.157080
   7  Te 2.737871 1.758213 2.696663 4.391679 5.568919
                  6       7
   6  Ag 0.000000
   7  Te 2.412190 0.000000
Stoichiometry C2AgF2NTe
Framework group  C1[X(C2AgF2NTe)]
Deg. of freedom 15
Full point group                C1    NOp 1
Largest Abelian subgroup       C1    NOp 1
Largest concise Abelian subgroup C1    NOp 1
                     Standard orientation:
---------------------------------------------------------------------
Center    Atomic    Atomic          Coordinates (Angstroms)
Number    Number    Type          X          Y          Z
---------------------------------------------------------------------
   1       9          0    -1.218010 2.032741 -0.000050
   2       6          0    -1.833331 0.894148 -0.000106
   3       9          0    -3.116662 1.084440 0.000330
   4       6          0       3.158902 0.381089 0.000002
   5       7          0       4.302038 0.662518 0.000255
   6       47          0       1.233805 -0.081191 -0.000208
   7       52          0    -1.097009 -0.702455 0.000117
---------------------------------------------------------------------
Rotational constants (GHZ):    2.7750475    0.5317974    0.4462753
Standard basis: CC-pVTZ (5D, 7F)
Warning:  center 7 has no basis functions!
======================================================================================================
                                    Pseudopotential Parameters
======================================================================================================
  Center    Atomic    Valence    Angular    Power
  Number    Number    Electrons    Momentum    of R    Exponent       Coefficient SO-Coeffient
======================================================================================================
1       9
                                 No pseudopotential on this center.
2       6
                                 No pseudopotential on this center.
3       9
                                 No pseudopotential on this center.
4       6
                                 No pseudopotential on this center.
5       7
                                 No pseudopotential on this center.
6       47          19
                                    G and up
                                                   2       1.0000000       0.00000000 0.00000000
                                    S - G
                                                   2    12.5677140    255.05477100 0.00000000
                                                   2       6.9976620    36.98339300 0.00000000
                                    P - G
                                                   2    11.3164960    60.71570500 0.00000000
                                                   2    10.9580630    121.44388900 0.00000000
                                                   2       7.1114000    10.17186600 0.00000000
                                                   2       6.7733190    20.48656400 0.00000000
                                    D - G
                                                   2       8.9284370    29.50493800 0.00000000
                                                   2    11.1025670    44.01873600 0.00000000
                                                   2       5.5432120       5.36833300 0.00000000
                                                   2       3.9288350       7.40837500 0.00000000
                                    F - G
                                                   2    11.0129130    -12.62340300 0.00000000
                                                   2    11.0198980    -16.76432700 0.00000000
7       52
                                 No pseudopotential on this center.
======================================================================================================
There are 238 symmetry adapted basis functions of A symmetry.
Integral buffers will be 131072 words long.
Raffenetti 1 integral format.
Two-electron integral symmetry is turned on.
238 basis functions, 514 primitive gaussians, 289 cartesian basis functions
54 alpha electrons    54 beta electrons
   nuclear repulsion energy    796.2522922816 Hartrees.

Warning!  Te atom 7 has 52 valence electrons but only 0 basis functions.
This is less than a minimal basis set!
Warning!  Te atom 7 may be hypervalent but has no d functions.

NAtoms= 7 NActive= 7 NUniq= 7 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F
One-electron integrals computed using PRISM.
1 Symmetry operations used in ECPInt.
ECPInt:  NShTT= 2628 NPrTT= 17530 LenC2= 2426 LenP2D= 11903.
LDataN:  DoStor=T MaxTD1= 8 Len=  415
NBasis= 238 RedAO= T  NBF= 238
NBsUse= 238 1.00D-06 NBFU= 238
Harris functional with IExCor=  205 diagonalized for initial guess.
ExpMin= 1.32D-02 ExpMax= 1.95D+04 ExpMxC= 6.65D+02 IAcc=3 IRadAn=       0 AccDes= 0.00D+00
HarFok:  IExCor=  205 AccDes= 0.00D+00 IRadAn=       0 IDoV= 1
ScaDFX=  1.000000  1.000000  1.000000  1.000000
Defaulting to unpruned grid for atomic number  47.
Defaulting to unpruned grid for atomic number  47.
Defaulting to unpruned grid for atomic number  47.
Defaulting to unpruned grid for atomic number  47.
FoFCou: FMM=F IPFlag=          0 FMFlag=    100000 FMFlg1=          0
      NFxFlg=          0 DoJE=T BraDBF=F KetDBF=T FulRan=T
      Omega=  0.000000  0.000000  1.000000  0.000000  0.000000 ICntrl=    500 IOpCl=  0
      NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
      I1Cent=          4 NGrid=          0.
Petite list used in FoFCou.
Initial guess orbital symmetries:
   Occupied  (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
               (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
               (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
               (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
               (A) (A) (A) (A) (A) (A)
   Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
               (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
               (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
               (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
               (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
               (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
               (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
               (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
               (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
               (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
               (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
               (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
               (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
               (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
               (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
               (A) (A) (A) (A)
The electronic state of the initial guess is 1-A.
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.
EnCoef did 100 forward-backward iterations
Initial convergence to 1.0D-05 achieved.  Increase integral accuracy.
SCF Done:  E(RHF) =  -910.126025585    A.U. after 26 cycles
         Convg  = 0.7185D-08          -V/T =  3.0328
ExpMin= 1.32D-02 ExpMax= 1.95D+04 ExpMxC= 6.65D+02 IAcc=3 IRadAn=       5 AccDes= 0.00D+00
HarFok:  IExCor=  205 AccDes= 0.00D+00 IRadAn=       5 IDoV=-2
ScaDFX=  1.000000  1.000000  1.000000  1.000000
Defaulting to unpruned grid for atomic number  47.
Defaulting to unpruned grid for atomic number  47.
Defaulting to unpruned grid for atomic number  47.
Defaulting to unpruned grid for atomic number  47.
Consistency failure #1 in FindCO.
Error termination via Lnk1e in /share/apps/gauss/g09/l801.exe at Tue Mar 31 15:09:42 2015.
Job cpu time:  0 days  0 hours 24 minutes 45.8 seconds.
File lengths (MBytes):  RWF=    36 Int=    0 D2E=    0 Chk=    2 Scr=    1

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winnie tutu

1楼 2015-03-31 15:16:13

已阅回复此楼关注TA 给TA发消息送TA红花 TA的回帖

zhangmt

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我叫MT

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【答案】应助回帖

感谢参与，应助指数 +1

贴输入文件，应该是你基组写错了。

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一群自以为正义凛然的年轻人将一切不能以科学解释的事情定性为封建迷信并大刀阔斧地进行消灭，其实这是修养不足学识浅薄的一种体现，也是可恶的偏执和愚蠢的自以

2楼2015-03-31 15:48:41

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不万能的兔兔

铁虫 (小有名气)

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2楼: Originally posted by zhangmt at 2015-03-31 15:48:41
贴输入文件，应该是你基组写错了。

请帮助看一下下面是输入文件
%mem=4GB
%nprocshared=4
# opt freq rmp2=fc/cc-pvtz geom=connectivity extrabasis iop(5/13=1)
pseudo=read scf=maxcycle=300

Title Card Required

0 1
F                1.78006000 1.87056000 -0.00000400
C                2.28134200 0.68093100 0.00009600
F                3.57803500 0.73510400 0.00011400
C                -2.69314700 0.46149900 0.00008500
N                -3.81873500 0.80556200 0.00018700
Te                1.39544500 -0.84431400 0.00010100
Ag             -0.84134200 -0.09161800 -0.00008600

1 2 1.0
2 3 1.0 6 1.0
3
4 5 3.0 7 1.0
5
6 7 1.0
7

Ag    0
S 9 1.00
222.6450000             0.0007000
   20.1725000          -0.0798090
   12.7197000             0.4589790
   8.0021100          -0.5218260
   5.0205300          -0.4075440
   1.5208500             0.8414580
   0.6949200             0.4956480
   0.1729330             0.0276600
   0.0818970          -0.0086430
S 9 1.00
222.6450000          -0.0002080
   20.1725000             0.0228050
   12.7197000          -0.1373250
   8.0021100             0.1730850
   5.0205300             0.1057550
   1.5208500          -0.3140630
   0.6949200          -0.2985340
   0.1729330             0.2313240
   0.0818970             0.5969110
S 9 1.00
222.6450000          -0.0002500
   20.1725000             0.0210250
   12.7197000          -0.1682510
   8.0021100             0.1442000
   5.0205300             0.4139110
   1.5208500          -1.1739400
   0.6949200             0.1871810
   0.1729330             1.7116850
   0.0818970          -0.5350550
S 9 1.00
222.6450000          -0.0007140
   20.1725000             0.0726550
   12.7197000          -0.4696600
   8.0021100             0.5845510
   5.0205300             0.5663560
   1.5208500          -3.2222430
   0.6949200             3.1502630
   0.1729330          -0.1517250
   0.0818970          -1.9921310
S 1 1.00
   0.0351900             1.0000000
S 1 1.00
   0.0151000             1.0000000
P 8 1.00
   22.0490000          -0.0058860
   13.8356000             0.0763570
   7.6299400          -0.2661720
   2.1037200             0.4622010
   1.0626200             0.4894950
   0.5193830             0.2000890
   0.2051990             0.0193450
   0.0829790          -0.0007170
P 8 1.00
   22.0490000             0.0005940
   13.8356000          -0.0170800
   7.6299400             0.0679410
   2.1037200          -0.1427200
   1.0626200          -0.1683930
   0.5193830          -0.0329600
   0.2051990             0.3267400
   0.0829790             0.5580540
P 8 1.00
   22.0490000             0.0022350
   13.8356000          -0.0383630
   7.6299400             0.1454190
   2.1037200          -0.3278470
   1.0626200          -0.3817440
   0.5193830             0.2524550
   0.2051990             0.6915130
   0.0829790             0.2763110
P 8 1.00
   22.0490000             0.0087290
   13.8356000          -0.0828090
   7.6299400             0.2865900
   2.1037200          -0.8760860
   1.0626200          -0.3443670
   0.5193830             1.5334530
   0.2051990          -0.2330540
   0.0829790          -0.7471730
P 1 1.00
   0.0331440             1.0000000
P 1 1.00
   0.0132000             1.0000000
D 7 1.00
   73.2665000             0.0004510
   18.7729000             0.0059840
   10.9237000          -0.0189680
   3.0019700             0.1923860
   1.4717700             0.3721720
   0.6847640             0.3721880
   0.3003970             0.2300660
D 7 1.00
   73.2665000          -0.0006060
   18.7729000          -0.0075860
   10.9237000             0.0246380
   3.0019700          -0.3135690
   1.4717700          -0.5000300
   0.6847640             0.1211390
   0.3003970             0.5946850
D 7 1.00
   73.2665000             0.0004890
   18.7729000             0.0155170
   10.9237000          -0.0470560
   3.0019700             0.6569190
   1.4717700             0.2238260
   0.6847640          -1.1068170
   0.3003970             0.1657200
D 1 1.00
   0.1201550             1.0000000
D 1 1.00
   0.0481000             1.0000000
F 1 1.00
   2.5431000             1.0000000
F 1 1.00
   0.7381000             1.0000000
F 1 1.00
   0.2889000             1.0000000
G 1 1.00
   1.5751000             1.0000000
G 1 1.00
   0.7090000             1.0000000
****

AG    0
AG-ECP    4    28
g-ul potential
  1
2    1.0000000             0.0000000
s-ul potential
  2
2    12.5677140          255.0547710
2    6.9976620          36.9833930
p-ul potential
  4
2    11.3164960          60.7157050
2    10.9580630          121.4438890
2    7.1114000          10.1718660
2    6.7733190          20.4865640
d-ul potential
  4
2    8.9284370          29.5049380
2    11.1025670          44.0187360
2    5.5432120             5.3683330
2    3.9288350             7.4083750
f-ul potential
  2
2    11.0129130          -12.6234030
2    11.0198980          -16.7643270

Te    0
S 9 1.00
5324.9800000             0.0002030
803.6740000             0.0013120
175.1460000             0.0038220
   29.6182000          -0.0452470
   18.5344000             0.2468860
   7.9615000          -0.7501600
   2.0653900             0.8794950
   1.0245700             0.4581140
   0.0720190             0.0010900
S 9 1.00
5324.9800000          -0.0000930
803.6740000          -0.0006440
175.1460000          -0.0016200
   29.6182000             0.0122950
   18.5344000          -0.0883860
   7.9615000             0.3181100
   2.0653900          -0.5307770
   1.0245700          -0.3968780
   0.0720190             0.1561030
S 1 1.00
   0.3338430             1.0000000
S 1 1.00
   0.1578110             1.0000000
S 1 1.00
   0.0884000             1.0000000
S 1 1.00
   0.0354000             1.0000000
P 9 1.00
193.7750000             0.0004000
   17.5508000             0.0686080
   10.1951000          -0.2665700
   2.9737700             0.4735330
   1.5564700             0.5102310
   0.7875460             0.1675130
   0.3684730             0.0117410
   0.1542730             0.0011710
   0.0619050             0.0000750
P 9 1.00
193.7750000          -0.0001670
   17.5508000          -0.0200760
   10.1951000             0.0844810
   2.9737700          -0.1888350
   1.5564700          -0.2053640
   0.7875460          -0.0507390
   0.3684730             0.3853020
   0.1542730             0.5591880
   0.0619050             0.2313120
P 1 1.00
   0.5043000             1.0000000
P 1 1.00
   0.0815000             1.0000000
P 1 1.00
   0.0306000             1.0000000
D 7 1.00
142.6170000             0.0004610
   41.0605000             0.0035350
   13.0622000          -0.0118350
   5.7251500             0.1059670
   3.1338100             0.3189520
   1.6568200             0.3923070
   0.8515750             0.2640890
D 1 1.00
   0.4121280             1.0000000
D 1 1.00
   0.1651000             1.0000000
D 1 1.00
   0.0643000             1.0000000
F 1 1.00
   0.3494000             1.0000000
F 1 1.00
   0.1413000             1.0000000
****

TE    0
TE-ECP    4    28
g-ul potential
  1
2    1.0000000             0.0000000
s-ul potential
  2
2    16.8144730          281.0458430
2    8.7935260          61.6206560
p-ul potential
  4
2    14.8778010          67.4494640
2    14.2697310          134.9043040
2    8.7244350          14.6895470
2    8.2915150          29.4150630
d-ul potential
  4
2    15.2050080          35.4320570
2    15.2258480          53.1356870
2    6.0717690             9.0698020
2    5.8047600          13.1223040
f-ul potential
  2
2    15.2061680          -15.7454500
2    15.2017020          -20.7424480

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winnie tutu

3楼2015-03-31 16:31:01

已阅回复此楼关注TA 给TA发消息送TA红花 TA的回帖

菜鸟都不算

新虫 (小有名气)

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【答案】应助回帖

感谢参与，应助指数 +1

我是刚学没几天，也是做赝式原子，在l801出现问题应该是基组的问题吧。并且我做的是删去原子后的所有，加上赝式基组，**** 这些。可以先算优化之后再算频率会好些。互相交流下，天天觉得自己就是白痴。。。唉，学吧，互相帮助。

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4楼2015-03-31 20:33:11

已阅回复此楼关注TA 给TA发消息送TA红花 TA的回帖

不万能的兔兔

铁虫 (小有名气)

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引用回帖:

3楼: Originally posted by 不万能的兔兔 at 2015-03-31 16:31:01
请帮助看一下下面是输入文件
%mem=4GB
%nprocshared=4
# opt freq rmp2=fc/cc-pvtz geom=connectivity extrabasis iop(5/13=1)
pseudo=read scf=maxcycle=300

Title Card Required

0 1
F ...

基组是用的pvtz...... 另外尝试了当把Ag 换为Cu,却得到l了正常结束的文件。。。。请问问题出在哪里呢？？

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