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onion007

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注册: 2009-06-03
专业: 理论和计算化学

[交流] 【求助】频率计算出错

各位高手，我在计算频率时出现类似错误
请问如何解决？提前谢谢大家了！！
输出文件如下：

The following legend is applicable only to US Government
contracts under FAR:

                  RESTRICTED RIGHTS LEGEND

Use, reproduction and disclosure by the US Government is
subject to restrictions as set forth in subparagraphs (a)
and (c) of the Commercial Computer Software - Restricted
Rights clause in FAR 52.227-19.

Gaussian, Inc.
340 Quinnipiac St., Bldg. 40, Wallingford CT 06492


---------------------------------------------------------------
Warning -- This program may not be used in any manner that
competes with the business of Gaussian, Inc. or will provide
assistance to any competitor of Gaussian, Inc.  The licensee
of this program is prohibited from giving any competitor of
Gaussian, Inc. access to this program.  By using this program,
the user acknowledges that Gaussian, Inc. is engaged in the
business of creating and licensing software in the field of
computational chemistry and represents and warrants to the
licensee that it is not a competitor of Gaussian, Inc. and that
it will not use this program in any manner prohibited above.
---------------------------------------------------------------


Cite this work as:
Gaussian 03, Revision E.01,
M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria,
M. A. Robb, J. R. Cheeseman, J. A. Montgomery, Jr., T. Vreven,
K. N. Kudin, J. C. Burant, J. M. Millam, S. S. Iyengar, J. Tomasi,
V. Barone, B. Mennucci, M. Cossi, G. Scalmani, N. Rega,
G. A. Petersson, H. Nakatsuji, M. Hada, M. Ehara, K. Toyota,
R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao,
H. Nakai, M. Klene, X. Li, J. E. Knox, H. P. Hratchian, J. B. Cross,
V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann,
O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski,
P. Y. Ayala, K. Morokuma, G. A. Voth, P. Salvador, J. J. Dannenberg,
V. G. Zakrzewski, S. Dapprich, A. D. Daniels, M. C. Strain,
O. Farkas, D. K. Malick, A. D. Rabuck, K. Raghavachari,
J. B. Foresman, J. V. Ortiz, Q. Cui, A. G. Baboul, S. Clifford,
J. Cioslowski, B. B. Stefanov, G. Liu, A. Liashenko, P. Piskorz,
I. Komaromi, R. L. Martin, D. J. Fox, T. Keith, M. A. Al-Laham,
C. Y. Peng, A. Nanayakkara, M. Challacombe, P. M. W. Gill,
B. Johnson, W. Chen, M. W. Wong, C. Gonzalez, and J. A. Pople,
Gaussian, Inc., Wallingford CT, 2004.

******************************************
Gaussian 03:  IA32W-G03RevE.01 11-Sep-2007
            02-Nov-2009
******************************************
%chk=2pa-freq-pbc.chk
-------------------------------------------------
# p pbe1pbe/6-31g* freq pbc geom=check guess=read
-------------------------------------------------
1/10=4,29=2,30=1,38=1/1,3;
2/40=1/2;
3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,74=-13/1,2,3;
4/5=1/1;
5/5=2,38=6/2;
8/6=4,10=90,11=11/1;
11/6=1,8=1,9=11,15=111,16=1/1,2,10;
10/6=1/2;
6/7=2,8=2,9=2,10=2,18=1,28=1/1;
7/8=1,10=1,25=1/1,2,3,16;
1/10=4,30=1/3;
99//99;
-------------------
Title Card Required
-------------------
Redundant internal coordinates taken from checkpoint file:
2pa-freq-pbc.chk
Charge =  0 Multiplicity = 1
C,0,-1.8660401963,0.3252032209,0.0000031118
H,0,-1.8662021805,1.4161464844,0.0000296154
C,0,-0.5997736096,-0.3253883189,0.0000035144
H,0,-0.6003302965,-1.4163513728,0.0000036115
C,0,0.5997444676,0.325243332,-0.0000054208
H,0,0.6000853793,1.4162157113,-0.0000059298
C,0,1.8660788836,-0.3251150666,-0.0000053805
H,0,1.8664561848,-1.4160674963,-0.0000232554
TV,0,4.931439451,0.0009513504,0.0000306535
Recover connectivity data from disk.

GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Berny optimization.
Initialization pass.
                        ----------------------------
                        ! Initial Parameters !
                        ! (Angstroms and Degrees)  !
--------------------------                         --------------------------
! Name  Definition             Value       Derivative Info.             !
--------------------------------------------------------------------------------
! R1 R(1,2)                1.0909       calculate D2E/DX2 analytically  !
! R2 R(1,3)                1.4236       calculate D2E/DX2 analytically  !
! R3 R(3,4)                1.091       calculate D2E/DX2 analytically  !
! R4 R(3,5)                1.3646       calculate D2E/DX2 analytically  !
! R5 R(5,6)                1.091       calculate D2E/DX2 analytically  !
! R6 R(5,7)                1.4236       calculate D2E/DX2 analytically  !
! R7 R(7,8)                1.091       calculate D2E/DX2 analytically  !
! R8 R(7,10)                1.3647       calculate D2E/DX2 analytically  !
! A1 A(2,1,3)             117.202       calculate D2E/DX2 analytically  !
! A2 A(1,3,4)             117.1643       calculate D2E/DX2 analytically  !
! A3 A(1,3,5)             124.3306       calculate D2E/DX2 analytically  !
! A4 A(4,3,5)             118.5051       calculate D2E/DX2 analytically  !
! A5 A(3,5,6)             118.4938       calculate D2E/DX2 analytically  !
! A6 A(3,5,7)             124.3402       calculate D2E/DX2 analytically  !
! A7 A(6,5,7)             117.166       calculate D2E/DX2 analytically  !
! A8 A(5,7,8)             117.2037       calculate D2E/DX2 analytically  !
! A9 A(5,7,10)          124.3127       calculate D2E/DX2 analytically  !
! A10 A(8,7,10)          118.4836       calculate D2E/DX2 analytically  !
! A11 A(7,10,11)          118.4949       calculate D2E/DX2 analytically  !
! A12 A(7,10,12)          124.3031       calculate D2E/DX2 analytically  !
! D1 D(2,1,3,4)          179.9984       calculate D2E/DX2 analytically  !
! D2 D(2,1,3,5)          -0.002       calculate D2E/DX2 analytically  !
! D3 D(1,3,5,6)             0.0004       calculate D2E/DX2 analytically  !
! D4 D(1,3,5,7)          -180.0          calculate D2E/DX2 analytically  !
! D5 D(4,3,5,6)          180.0          calculate D2E/DX2 analytically  !
! D6 D(4,3,5,7)          -0.0005       calculate D2E/DX2 analytically  !
! D7 D(3,5,7,8)             0.0015       calculate D2E/DX2 analytically  !
! D8 D(3,5,7,10)       -179.9976       calculate D2E/DX2 analytically  !
! D9 D(6,5,7,8)          -179.9989       calculate D2E/DX2 analytically  !
! D10 D(6,5,7,10)          0.002       calculate D2E/DX2 analytically  !
! D11 D(5,7,10,11)          -0.0004       calculate D2E/DX2 analytically  !
! D12 D(5,7,10,12)       180.0          calculate D2E/DX2 analytically  !
! D13 D(8,7,10,11)       -179.9995       calculate D2E/DX2 analytically  !
! D14 D(8,7,10,12)          0.0009       calculate D2E/DX2 analytically  !
! D15 D(7,10,12,13)       -0.002       calculate D2E/DX2 analytically  !
! D16 D(7,10,12,14)       179.9976       calculate D2E/DX2 analytically  !
--------------------------------------------------------------------------------
Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07
Number of steps in this run= 2 maximum allowed number of steps= 2.
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                        Before rotation:
---------------------------------------------------------------------
Center    Atomic    Atomic             Coordinates (Angstroms)
Number    Number    Type             X          Y          Z
---------------------------------------------------------------------
1       6          0    -1.866040 0.325203 0.000003
2       1          0    -1.866202 1.416146 0.000030
3       6          0    -0.599774 -0.325388 0.000004
4       1          0    -0.600330 -1.416351 0.000004
5       6          0       0.599744 0.325243 -0.000005
6       1          0       0.600085 1.416216 -0.000006
7       6          0       1.866079 -0.325115 -0.000005
8       1          0       1.866456 -1.416067 -0.000023
9       -2          0       4.931439 0.000951 0.000031
---------------------------------------------------------------------
Lengths of translation vectors:    4.931440
---------------------------------------------------------------------
                        Input orientation:
---------------------------------------------------------------------
Center    Atomic    Atomic             Coordinates (Angstroms)
Number    Number    Type             X          Y          Z
---------------------------------------------------------------------
1       6          0    -1.865980 0.325577 0.000000
2       1          0    -1.865931 1.416521 -0.000023
3       6          0    -0.599839 -0.325258 0.000022
4       1          0    -0.600606 -1.416221 0.000071
5       6          0       0.599805 0.325142 -0.000024
6       1          0       0.600356 1.416114 -0.000074
7       6          0       1.866014 -0.325461 -0.000002
8       1          0       1.866181 -1.416413 0.000029
9       -2          0       4.931440 0.000000 0.000000
---------------------------------------------------------------------
Lengths of translation vectors:    4.931440
---------------------------------------------------------------------
                  Distance matrix (angstroms):
                  1       2       3       4       5
   1  C 0.000000
   2  H 1.090943 0.000000
   3  C 1.423622 2.153319 0.000000
   4  H 2.152913 3.102495 1.090963 0.000000
   5  C 2.465785 2.696472 1.364612 2.115025 0.000000
   6  H 2.696680 2.466288 2.114910 3.076432 1.090972
   7  C 3.788354 4.118484 2.465853 2.697030 1.423576
   8  H 4.118683 4.685528 2.696641 2.466786 2.153305
   9  TV 6.805212 6.943398 5.540833 5.710447 4.343820
                  6       7       8       9
   6  H 0.000000
   7  C 2.152899 0.000000
   8  H 3.102503 1.090952 0.000000
   9  TV 4.556716 3.082655 3.376691 0.000000
      Unit Cell Distance matrix (angstroms):
                  1       2       3       4       5
   1  C 0.000000
   2  H 1.090943 0.000000
   3  C 1.423622 2.153319 0.000000
   4  H 2.152913 3.102495 1.090963 0.000000
   5  C 2.465655 2.696442 3.788050 4.117393 0.000000
   6  H 2.695553 2.465152 4.117592 4.683864 1.090972
   7  C 1.364742 2.115015 2.465587 2.695384 1.423576
   8  H 2.114900 3.076346 2.696093 2.464653 2.153305
                  6       7       8
   6  H 0.000000
   7  C 2.152899 0.000000
   8  H 3.102503 1.090952 0.000000
Symmetry turned off:
Cannot cope with ghost atoms or with translation vectors.
Stoichiometry C4H4
Framework group  C1[X(C4H4)]
Deg. of freedom 18
Full point group                C1
Standard basis: 6-31G(d) (6D, 7F)
Integral buffers will be 262144 words long.
Raffenetti 2 integral format.
Two-electron integral symmetry is turned off.
68 basis functions, 128 primitive gaussians, 68 cartesian basis functions
14 alpha electrons    14 beta electrons
   nuclear repulsion energy       89.0531549927 Hartrees.
NAtoms= 8 NActive= 8 NUniq= 8 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F
FOutLm=  100.00.
Periodicity:                         1             0             0
Max integer dimensions:             11             0             0
PBC vector 1 X=    9.3191 Y= 0.0000 Z= 0.0000
  Recp vector 1 X=    0.1073 Y= 0.0000 Z= 0.0000
Generated k point mesh (from -Pi to Pi):
K space mesh: X=    138 Y=    0 Z=    0
A half-cell shift: 1
Using k point mesh (from -Pi to Pi):
K space mesh: X=    138 Y=    0 Z=    0
A half-cell shift: 1
CountK=T Total number of k points:    0
CountK=T Total number of k points:    69
One-electron integrals computed using PRISM.
NBasis= 68 RedAO= T  NBF= 68
NBsUse= 68 1.00D-06 NBFU= 68
RepCel:  MaxNCR=    15 NClRep=    15 NMtPBC=    23.
Initial guess read from the checkpoint file:
2pa-freq-pbc.chk
ReFckM: NMPBCI= 23 NMPBCO= 23 Same=F
Requested convergence on RMS density matrix=1.00D-07 within 128 cycles.
Requested convergence on MAX density matrix=1.00D-05.
Requested convergence on          energy=1.00D-05.
No special actions if energy rises.
Diagonalized old Fock matrix for initial guess.
FoFJK:  IHMeth= 1 ICntrl=    0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F
FoFJK:  IHMeth= 1 ICntrl=    0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F
FoFJK:  IHMeth= 1 ICntrl=    0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F
FoFJK:  IHMeth= 1 ICntrl=    0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F
SCF Done:  E(RPBE+HF-PBE) =  -154.624842581    A.U. after 4 cycles
         Convg  = 0.3345D-07          -V/T =  2.0133
         S**2 = 0.0000
Range of M.O.s used for correlation:    1 68
NBasis= 68 NAE= 14 NBE= 14 NFC=    0 NFV=    0
NROrb=    68 NOA= 14 NOB= 14 NVA= 54 NVB= 54
PBC SCF information not saved.
Error termination via Lnk1e in f:\G03W\l801.exe at Mon Nov 02 18:24:16 2009.
Job cpu time:  0 days  0 hours  4 minutes 26.0 seconds.
File lengths (MBytes):  RWF=    60 Int=    0 D2E=    0 Chk=    7 Scr=    1

[ Last edited by onion007 on 2009-11-3 at 09:03 ]

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