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Topic: Gaussian crash without an error message  (Read 7497 times)

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Offline blindspinoza

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Gaussian crash without an error message
« on: May 28, 2013, 05:28:59 AM »
Hi,
While the geometry optimization is running, Gaussian crashes/terminates without an error message. Final part of "population analysis using the SCF density", Gaussian cannot enter the Link 702 (L702.exe) which lead to termination of the run? My input parameters are these for maltose:
#P HF Sto-3G opt(maxcycle=100) scf(xqc,tight,maxcycle=512)

The final part of the log file is the following: (all output is at the attachment)

 Sum of Mulliken charges=   0.00000
 Electronic spatial extent (au):  <R**2>=  9449.1250
 Charge=     0.0000 electrons
 Dipole moment (field-independent basis, Debye):
    X=     0.9835    Y=    -1.9725    Z=     0.9356  Tot=     2.3944
 Quadrupole moment (field-independent basis, Debye-Ang):
   XX=  -118.2584   YY=  -115.1066   ZZ=  -123.4383
   XY=    -5.1190   XZ=     4.5866   YZ=    -6.0068
 Traceless Quadrupole moment (field-independent basis, Debye-Ang):
   XX=     0.6760   YY=     3.8279   ZZ=    -4.5039
   XY=    -5.1190   XZ=     4.5866   YZ=    -6.0068
 Octapole moment (field-independent basis, Debye-Ang**2):
  XXX=    -6.6524  YYY=     5.1688  ZZZ=    -0.9942  XYY=    13.1244
  XXY=   -53.2863  XXZ=    46.9203  XZZ=    11.3085  YZZ=   -10.2511
  YYZ=     3.9350  XYZ=   -20.6543
 Hexadecapole moment (field-independent basis, Debye-Ang**3):
 XXXX= -7177.6926 YYYY= -2136.4849 ZZZZ=  -367.7532 XXXY=   -34.5968
 XXXZ=    17.7703 YYYX=  -186.6788 YYYZ=   -13.7190 ZZZX=     9.7745
 ZZZY=    -7.8001 XXYY= -1500.3988 XXZZ= -1263.1324 YYZZ=  -454.4073
 XXYZ=  -145.3724 YYXZ=    85.0839 ZZXY=     1.5346
 N-N= 2.265697458644D+03 E-N=-7.537126669665D+03  KE= 1.262600818345D+03
 No NMR shielding tensors so no spin-rotation constants.
 Leave Link  601 at Tue May 28 11:22:11 2013, MaxMem=  209715200 cpu:       0.0
 (Enter C:\G03W\l701.exe)
 Compute integral first derivatives.
 ... and contract with generalized density number  0.
 Leave Link  701 at Tue May 28 11:22:13 2013, MaxMem=  209715200 cpu:       1.0


Thanks

Offline blindspinoza

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Re: Gaussian crash without an error message
« Reply #1 on: May 28, 2013, 08:47:37 AM »
Recently I start the optimization run with the monomer of maltose(glucose), it passed to the L702, and finished normally. Is this related to hardware problem ?
 I selected as 1.5 GB for memory and MaxDisk=50GB.

Offline curiouscat

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Re: Gaussian crash without an error message
« Reply #2 on: May 28, 2013, 08:53:17 AM »
Recently I start the optimization run with the monomer of maltose(glucose), it passed to the L702, and finished normally. Is this related to hardware problem ?
 I selected as 1.5 GB for memory and MaxDisk=50GB.

When it starts running use top, ps, free or similar to see how much memory is free.

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