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nyzhaoyin

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[求助] 坐标被优化没了。。。l202错误

%NProcShared=4
%mem=1500MW
# CCSD(T)=WINDOW=(10,61) genecp 5D 7F iop(9/6=150) SCF=TIGHT fopt=tight

。。。。

NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-
NUMERICAL EIGENVECTOR FOLLOWING MINIMUM SEARCH
SEARCHING FOR MINIMUM ALONG THE LINE
ITERATION 2 STEP 71
BAD MINIMUM PREDICTED. CONTINUING THE LINE SEARCH
PARABOLA FITTED THROUGH POINTS:
  ALPHA0=  0.000061 E0=  -253.448116317
  ALPHA1=  0.000061 E1=  -253.448193523
  ALPHA2=  0.000061 E2=  -253.448193466
ESTIMATED MINIMUM AT ALPHA =    NaN

NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-
------------------------------------------------------------------------
                     Z-MATRIX (ANGSTROMS AND DEGREES)
CD Cent Atom  N1    Length/X    N2 Alpha/Y    N3    Beta/Z    J
------------------------------------------------------------------------
1 1  Pd
2 2  Pd 1       NaN(  1)
------------------------------------------------------------------------
                     Z-Matrix orientation:
---------------------------------------------------------------------
Center    Atomic    Atomic             Coordinates (Angstroms)
Number    Number    Type             X          Y          Z
---------------------------------------------------------------------
1       46          0       0.000000 0.000000 0.000000
2       46          0       0.000000 0.000000       NaN
---------------------------------------------------------------------
Small interatomic distances encountered:
   2 1
Problem with the distance matrix.
Error termination via Lnk1e in /home/yin/g03/l202.exe at Tue Jan 10 14:37:24 2012.
Job cpu time:  0 days  2 hours 45 minutes 40.9 seconds.
File lengths (MBytes):  RWF=    25 Int=    0 D2E=    0 Chk=    10 Scr=    1

求助  是我的命令行那里有问题？