Error

United Atom Topological Model (UA0 parameters set).
UA0: Hydrogen xx has 2 bonds. Keep it explicit at all point on the ,,,,,
対処方法　scrf=(read, pcm, solvent=water)　最終行　radii=UFF
対処方法2
SPHEREONH=19
実行したらエラーを回避できた。
19番目の水素のところに、キャビティを置いた？
SPHEREONH=N
When using the UA0 model, places an individual sphere on the hydrogen at the Nth position in the atoms list.

 

Error on total polarization charges = xxxxx

You are reading in a molecular-orbital guess from the checkpoint file, but the projection from the old to the new basis set has failed. This can happen if certain pseudopotential basis sets (CEP-121G*) are used with polarization functions where no polarization functions actually exist. In some cases Gaussian uses placeholder polarization functions with zero exponent.

Fixing the error
  • Don't use CEP-121G*, use CEP-121G for the elements in question. They are the same for many elements.
  • A workaround is not to use the guess.

 

1 Normal termination of Gaussian
2 Erroneous Write
3 Link 9999
4 angle Alpha is outside the valid range of 0 to 180
5 Reading basis center
6 Operation on file out of range
7 End of file in GetChg
8 Change in point group or standard orientation
9 Unrecognized atomic symbol
10 Convergence failure -- run terminated
11 FOPT requested but NVar= XX while NDOF= YY
12 Unable to project read-in occupied orbitals.
13 KLT.ge.NIJTC in GetRSB
14 Symbol XXX not found in Z-matrix
15 Variable X has invalid number of steps.
16 Problem with the distance matrix.
17 End of file in ZSymb
18 Linear search skipped for unknown reason
19 Variable index of 3000 on card XXX is out of range, NVar=XX
20 Unknown center XXX
21 Determination of dummy atom variables in z-matrix conversion failed
22 malloc failed
23 Charge and multiplicity card seems defective:
24 Attempt to redefine unrecognized symbol "XXXXX"
25 Inconsistency #2 in MakNEB
26 galloc: could not allocate memory

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