最后死在L103啊

尘埃落定之前，一切皆有可能！！！

11楼2010-08-30 20:36:44

zhangmt

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引用回帖:

Originally posted by luolun2008 at 2010-08-30 20:36:44:
最后死在L103

唉，你这跟没说没啥两样。。。贴你的log文件啊。记得输入文件的命令行要写成
#p opt freq………………，然后贴输出的log文件的最后至少20行。
其实本来就是P大点事，直接贴你的输入文件，明眼人一眼都能看出来，你非要搞的这么神秘，怕别人偷了你的课题？

[ Last edited by zhangmt on 2010-8-30 at 21:03 ]

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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

12楼2010-08-30 21:01:59

lihb734

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是内存太小了？

前途光明，出路难觅！

13楼2010-08-30 22:03:56

luolun2008

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对不起了

引用回帖:

Originally posted by zhangmt at 2010-08-30 21:01:59:

唉，你这跟没说没啥两样。。。贴你的log文件啊。记得输入文件的命令行要写成
#p opt freq………………，然后贴输出的log文件的最后至少20行。
其实本来就是P大点事，直接贴你的输入文件，明眼人一眼都能看出来 ...

我并不是想弄的神秘，只怪我理解不好，不知道该贴出什么，对不起，我是虚心请教问题的。谢谢了

这是我的输入文件：
%chk=00.chk
%mem=6MW
%nproc=1
#p opt(maxcycle=200) freq mp2/6-311++g(3df,3pd)

Title Card Required

0 2
Li             -4.06433762 -0.33990762 0.00000000
H                -0.70692976 -0.20795117 0.00000000
F                0.21236049 -0.17182023 0.00000000

输出文件为：

%chk=00.chk
%mem=6MW
%nproc=1
Will use up to 1 processors via shared memory.
Default route:  MaxDisk=2000MB
-----------------------------------------------
#p opt(maxcycle=200) freq mp2/6-311++g(3df,3pd)
-----------------------------------------------
1/6=200,18=20,38=1/1,3;
2/9=110,17=6,18=5,40=1/2;
3/5=4,6=6,7=1616,11=9,16=1,25=1,30=1/1,2,3;
4//1;
5/5=2,38=5/2;
8/6=4,10=2,27=262144000/1;
9/15=2,16=-3,27=262144000/6;
10/5=1/2;
6/7=2,8=2,9=2,10=2/1;
7/12=2/1,2,3,16;
1/6=200,18=20/3(1);
99//99;
2/9=110/2;
3/5=4,6=6,7=1616,11=9,16=1,25=1,30=1/1,2,3;
4/5=5,16=3/1;
5/5=2,38=5/2;
8/6=4,10=2,27=262144000/1;
9/15=2,16=-3,27=262144000/6;
10/5=1/2;
7/12=2/1,2,3,16;
1/6=200,18=20/3(-8);
2/9=110/2;
6/7=2,8=2,9=2,10=2/1;
99//99;
Leave Link 1 at Tue Aug 31 09:56:30 2010, MaxMem= 6291456 cpu:    1.0
(Enter d:\program files\g03\l101.exe)
-------------------
Title Card Required
-------------------
Symbolic Z-matrix:
Charge =  0 Multiplicity = 2
Li                -4.06434  -0.33991 0.
H                   -0.70693  -0.20795 0.
F                   0.21236  -0.17182 0.

                  Isotopes and Nuclear Properties:

  Atom       1          2          3
IAtWgt=          7          1       19
AtmWgt= 7.0160045 1.0078250  18.9984033
IAtSpn=          3          1          1
AtZEff= 0.0000000 0.0000000 0.0000000
AtQMom=  -3.6600000 0.0000000 0.0000000
AtGFac= 3.2564240 2.7928460 2.6288670
Leave Link  101 at Tue Aug 31 09:56:30 2010, MaxMem= 6291456 cpu:    0.0
(Enter d:\program files\g03\l103.exe)

GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Berny optimization.
Initialization pass.
                        ----------------------------
                        ! Initial Parameters !
                        ! (Angstroms and Degrees)  !
--------------------------                         --------------------------
! Name  Definition             Value       Derivative Info.             !
--------------------------------------------------------------------------------
! R1 R(1,2)                3.36          estimate D2E/DX2             !
! R2 R(1,3)                4.28          estimate D2E/DX2             !
! R3 R(2,3)                0.92          estimate D2E/DX2             !
--------------------------------------------------------------------------------
Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07
Number of steps in this run= 100 maximum allowed number of steps= 100.
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

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14楼2010-08-31 10:15:02

luolun2008

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文件太大，这是后一部分

**********************************************************************

         Population analysis using the SCF density.

**********************************************************************

Orbital symmetries:
Alpha Orbitals:
   Occupied  (SG) (SG) (SG) (SG) (PI) (PI) (SG)
   Virtual (SG) (PI) (PI) (SG) (SG) (PI) (PI) (SG) (SG) (PI)
               (PI) (SG) (DLTA) (DLTA) (PI) (PI) (SG) (SG) (PI)
               (PI) (SG) (SG) (PI) (PI) (SG) (PI) (PI) (DLTA)
               (DLTA) (PHI) (PHI) (SG) (DLTA) (DLTA) (PI) (PI)
               (SG) (PI) (PI) (SG) (SG) (DLTA) (DLTA) (PI) (PI)
               (SG) (PI) (PI) (SG) (PI) (PI) (SG) (DLTA) (DLTA)
               (PI) (PI) (SG) (SG) (SG) (DLTA) (DLTA) (PI) (PI)
               (SG) (SG) (DLTA) (DLTA) (PI) (PI) (SG) (PI) (PI)
               (PHI) (PHI) (DLTA) (DLTA) (SG) (SG) (PI) (PI)
               (PI) (PI) (SG) (DLTA) (DLTA) (PI) (PI) (SG) (SG)
Beta  Orbitals:
   Occupied  (SG) (SG) (SG) (SG) (PI) (PI)
   Virtual (SG) (PI) (PI) (SG) (SG) (SG) (PI) (PI) (SG) (PI)
               (PI) (DLTA) (DLTA) (SG) (SG) (PI) (PI) (SG) (SG)
               (PI) (PI) (SG) (SG) (PI) (PI) (SG) (PI) (PI) (DLTA)
               (DLTA) (PHI) (PHI) (SG) (DLTA) (DLTA) (SG) (PI)
               (PI) (PI) (PI) (SG) (SG) (DLTA) (DLTA) (PI) (PI)
               (SG) (PI) (PI) (SG) (PI) (PI) (SG) (DLTA) (DLTA)
               (PI) (PI) (SG) (SG) (SG) (DLTA) (DLTA) (PI) (PI)
               (SG) (SG) (DLTA) (DLTA) (PI) (PI) (SG) (PI) (PI)
               (PHI) (PHI) (DLTA) (DLTA) (SG) (SG) (PI) (PI)
               (PI) (PI) (SG) (DLTA) (DLTA) (PI) (PI) (SG) (SG)
The electronic state is 2-SG.
Alpha  occ. eigenvalues --  -26.28758  -2.49910  -1.59055  -0.75851  -0.63965
Alpha  occ. eigenvalues -- -0.63965  -0.21267
Alpha virt. eigenvalues -- 0.00506 0.00829 0.00829 0.01915 0.03165
Alpha virt. eigenvalues -- 0.03503 0.03503 0.09535 0.12554 0.13551
Alpha virt. eigenvalues -- 0.13551 0.13888 0.14011 0.14011 0.14332
Alpha virt. eigenvalues -- 0.14332 0.17876 0.27471 0.32648 0.32648
Alpha virt. eigenvalues -- 0.38162 0.48179 0.48539 0.48539 0.56730
Alpha virt. eigenvalues -- 0.57061 0.57061 0.60040 0.60040 0.60253
Alpha virt. eigenvalues -- 0.60253 0.62515 0.63121 0.63121 0.63403
Alpha virt. eigenvalues -- 0.63403 0.63909 0.67510 0.67510 0.72943
Alpha virt. eigenvalues -- 1.04169 1.28912 1.28912 1.48312 1.48312
Alpha virt. eigenvalues -- 1.52449 1.58292 1.58292 1.71134 2.19856
Alpha virt. eigenvalues -- 2.19856 2.37211 2.67665 2.67665 2.67866
Alpha virt. eigenvalues -- 2.67866 2.70041 2.79777 3.33517 3.36027
Alpha virt. eigenvalues -- 3.36027 3.82842 3.82842 3.98249 4.57047
Alpha virt. eigenvalues -- 4.98715 4.98715 5.44746 5.44746 5.70259
Alpha virt. eigenvalues -- 6.98202 6.98202 7.17111 7.17111 7.38330
Alpha virt. eigenvalues -- 7.38330 7.67520 8.05516 8.27307 8.27307
Alpha virt. eigenvalues -- 8.73368 8.73368  10.56782  20.10330  20.10330
Alpha virt. eigenvalues -- 20.33878  20.33878  20.80998  69.07490
  Beta  occ. eigenvalues --  -26.28719  -2.48106  -1.58923  -0.75625  -0.63935
  Beta  occ. eigenvalues -- -0.63935
  Beta virt. eigenvalues -- -0.00134 0.01458 0.01458 0.01741 0.03142
  Beta virt. eigenvalues -- 0.05665 0.05732 0.05732 0.10159 0.14935
  Beta virt. eigenvalues -- 0.14935 0.15190 0.15190 0.15932 0.16160
  Beta virt. eigenvalues -- 0.16914 0.16914 0.18903 0.28759 0.32778
  Beta virt. eigenvalues -- 0.32778 0.38424 0.48579 0.49330 0.49330
  Beta virt. eigenvalues -- 0.58062 0.58278 0.58278 0.61427 0.61427
  Beta virt. eigenvalues -- 0.61604 0.61604 0.63010 0.65119 0.65119
  Beta virt. eigenvalues -- 0.65393 0.65416 0.65416 0.68500 0.68500
  Beta virt. eigenvalues -- 0.73996 1.04943 1.28913 1.28913 1.48366
  Beta virt. eigenvalues -- 1.48366 1.52530 1.58357 1.58357 1.71217
  Beta virt. eigenvalues -- 2.19891 2.19891 2.37492 2.68107 2.68107
  Beta virt. eigenvalues -- 2.68330 2.68330 2.70116 2.80166 3.33574
  Beta virt. eigenvalues -- 3.36047 3.36047 3.82905 3.82905 4.00248
  Beta virt. eigenvalues -- 4.57141 4.98731 4.98731 5.44812 5.44812
  Beta virt. eigenvalues -- 5.70369 6.98220 6.98220 7.17115 7.17115
  Beta virt. eigenvalues -- 7.38355 7.38355 7.67556 8.05589 8.27344
  Beta virt. eigenvalues -- 8.27344 8.73367 8.73367  10.56813  20.10343
  Beta virt. eigenvalues -- 20.10343  20.33934  20.33934  20.81062  69.07515
      Condensed to atoms (all electrons):
            1       2       3
   1  Li 2.999434 0.007545  -0.010191
   2  H 0.007545 0.298507 0.203186
   3  F -0.010191 0.203186 9.300980
Mulliken atomic charges:
            1
   1  Li 0.003212
   2  H 0.490763
   3  F -0.493975
Sum of Mulliken charges= 0.00000
Atomic charges with hydrogens summed into heavy atoms:
            1
   1  Li 0.003212
   2  H 0.000000
   3  F -0.003212
Sum of Mulliken charges= 0.00000
      Atomic-Atomic Spin Densities.
            1       2       3
   1  Li 0.998075 0.003244  -0.005348
   2  H 0.003244  -0.004533 0.002113
   3  F -0.005348 0.002113 0.006439
Mulliken atomic spin densities:
            1
   1  Li 0.995971
   2  H 0.000825
   3  F 0.003204
Sum of Mulliken spin densities= 1.00000
Electronic spatial extent (au):  = 171.9407
Charge=    0.0000 electrons
Dipole moment (field-independent basis, Debye):
X=    0.0000 Y=    0.0000 Z= -3.5026  Tot=    3.5026
Quadrupole moment (field-independent basis, Debye-Ang):
XX= -13.4353 YY= -13.4353 ZZ= -6.3251
XY=    0.0000 XZ=    0.0000 YZ=    0.0000
Traceless Quadrupole moment (field-independent basis, Debye-Ang):
XX= -2.3701 YY= -2.3701 ZZ=    4.7401
XY=    0.0000 XZ=    0.0000 YZ=    0.0000
Octapole moment (field-independent basis, Debye-Ang**2):
  XXX=    0.0000  YYY=    0.0000  ZZZ= 12.9804  XYY=    0.0000
  XXY=    0.0000  XXZ= 17.4138  XZZ=    0.0000  YZZ=    0.0000
  YYZ= 17.4138  XYZ=    0.0000
Hexadecapole moment (field-independent basis, Debye-Ang**3):
XXXX= -40.2606 YYYY= -40.2606 ZZZZ=  -340.0431 XXXY=    0.0000
XXXZ=    0.0000 YYYX=    0.0000 YYYZ=    0.0000 ZZZX=    0.0000
ZZZY=    0.0000 XXYY= -13.4202 XXZZ= -88.5973 YYZZ= -88.5973
XXYZ=    0.0000 YYXZ=    0.0000 ZZXY=    0.0000
N-N= 8.987480609517D+00 E-N=-2.753482651066D+02  KE= 1.074140999647D+02
Symmetry A1 KE= 9.489187410753D+01
Symmetry A2 KE= 3.978044553381D-35
Symmetry B1 KE= 6.261112928587D+00
Symmetry B2 KE= 6.261112928587D+00
                        Isotropic Fermi Contact Couplings
      Atom                a.u.    MegaHertz    Gauss    10(-4) cm-1
   1  Li(7)             0.22404    389.22668    138.88575    129.83204
   2  H(1)             -0.00016    -0.70988    -0.25330    -0.23679
   3  F(19)             0.01254    52.77874    18.83276    17.60509
--------------------------------------------------------
   Center       ----  Spin Dipole Couplings  ----
                  3XX-RR       3YY-RR       3ZZ-RR
--------------------------------------------------------
   1 Atom    -0.001307    -0.001307    0.002614
   2 Atom    -0.006796    -0.006796    0.013593
   3 Atom    -0.021365    -0.021365    0.042729
--------------------------------------------------------
                     XY          XZ          YZ
--------------------------------------------------------
   1 Atom       0.000000    0.000000    0.000000
   2 Atom       0.000000    0.000000    0.000000
   3 Atom       0.000000    0.000000    0.000000
--------------------------------------------------------

---------------------------------------------------------------------------------
            Anisotropic Spin Dipole Couplings in Principal Axis System
---------------------------------------------------------------------------------

   Atom          a.u. MegaHertz Gauss  10(-4) cm-1       Axes

            Baa -0.0013 -0.271 -0.097 -0.090  1.0000  0.0000  0.0000
   1 Li(7)  Bbb -0.0013 -0.271 -0.097 -0.090  0.0000  1.0000  0.0000
            Bcc    0.0026    0.542    0.193    0.181  0.0000  0.0000  1.0000

            Baa -0.0068 -3.626 -1.294 -1.210 -0.0001  1.0000  0.0000
   2 H(1) Bbb -0.0068 -3.626 -1.294 -1.210  1.0000  0.0001  0.0000
            Bcc    0.0136    7.252    2.588    2.419  0.0000  0.0000  1.0000

            Baa -0.0214 -10.730 -3.829 -3.579  0.0000  1.0000  0.0000
   3 F(19)  Bbb -0.0214 -10.730 -3.829 -3.579  1.0000  0.0000  0.0000
            Bcc    0.0427 21.460    7.657    7.158  0.0000  0.0000  1.0000

---------------------------------------------------------------------------------

No NMR shielding tensors so no spin-rotation constants.
Leave Link  601 at Tue Aug 31 09:57:38 2010, MaxMem= 6291456 cpu:    1.0
(Enter d:\program files\g03\l701.exe)
Compute integral first derivatives.
... and contract with generalized density number  2.
Leave Link  701 at Tue Aug 31 09:57:38 2010, MaxMem= 6291456 cpu:    0.0
(Enter d:\program files\g03\l702.exe)
L702 exits ... SP integral derivatives will be done elsewhere.
Leave Link  702 at Tue Aug 31 09:57:38 2010, MaxMem= 6291456 cpu:    0.0
(Enter d:\program files\g03\l703.exe)
Compute integral first derivatives, UseDBF=F.
Integral derivatives from FoFDir, PRISM(SPDF).
Use density number 2.
Petite list used in FoFDir.
MinBra= 0 MaxBra= 3 Meth= 1.
IRaf=    0 NMat= 1 IRICut=    1 DoRegI=T DoRafI=F ISym2E= 1 JSym2E=1.
Leave Link  703 at Tue Aug 31 09:57:45 2010, MaxMem= 6291456 cpu:    6.0
(Enter d:\program files\g03\l716.exe)
Use density number 2.
Dipole       =-5.70047295D-19-4.81414460D-18-1.39283277D+00
***** Axes restored to original set *****
-------------------------------------------------------------------
Center    Atomic                Forces (Hartrees/Bohr)
Number    Number             X             Y             Z
-------------------------------------------------------------------
1       3          0.000049383 0.000001941 0.000000000
2       1       -0.000089642 -0.000003523 0.000000000
3       9          0.000040259 0.000001582 0.000000000
-------------------------------------------------------------------
Cartesian Forces:  Max    0.000089642 RMS    0.000036688
Leave Link  716 at Tue Aug 31 09:57:46 2010, MaxMem= 6291456 cpu:    0.0
(Enter d:\program files\g03\l103.exe)

GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Berny optimization.
NTrRot=-1 NTRed=    3 NAtoms= 3 NSkip= -1
Problem with coordinate system.
Error termination via Lnk1e in d:\program files\g03\l103.exe at Tue Aug 31 09:57:46 2010.
Job cpu time:  0 days  0 hours  1 minutes 17.0 seconds.
File lengths (MBytes):  RWF=    20 Int=    0 D2E=    0 Chk=    1 Scr=    1

尘埃落定之前，一切皆有可能！！！

15楼2010-08-31 10:19:53

zhangmt

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看起来确实挺复杂，先从log文件结尾的出错提示开始：
Problem with coordinate system.
说明是坐标的问题——gaussian不知道下一步的坐标怎么处理了。
一般这种原因是由于优化角度时180度是最大值，gaussian不知道181度其实就是179度。这是gaussian长久以来的一个问题。一般可以从降低体系对称性，修改初始构象，增加虚原子手工写内坐标强制内坐标优化等方法去规避。
你的体系是按照C无穷V的对称性开始的，出这个错误也在情理之中的。
但再仔细看，你初始为Li……H—F构型，怎么从化学的角度感觉不太对呢。。F的电负性很强，我猜应该是Li……F—H构型才对吧。同时不从直线结构开始，把角度改成179，增加nosymm字，然后优化，结果顺利。
不知道你到底想研究什么，也不知道你从哪里文献搞来的你说的那种初始结构，我就乱说一气了。

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16楼2010-08-31 13:12:26

luolun2008

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你说的对

引用回帖:

Originally posted by zhangmt at 2010-08-31 13:12:26:
看起来确实挺复杂，先从log文件结尾的出错提示开始：
Problem with coordinate system.
说明是坐标的问题——gaussian不知道下一步的坐标怎么处理了。
一般这种原因是由于优化角度时180度是最大值，gaussian不 ...

你说的很对，从化学的角度看的确是Li……F—H构型最稳定，并且我也优化出来了，它们三个也不在一条直线上。但我从一篇文献上介绍到Li……H—F，说是一种新材料，我就想把它们两个做个比较。谢谢你，向你致敬！！！

尘埃落定之前，一切皆有可能！！！

17楼2010-09-01 18:47:26

manson1998

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Li……F—H中是H原子？Li……H—F是H负离子？

惺惺相惜情不自禁

18楼2010-09-07 09:52:14