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Re^9: linear dependence and gradient out of range errors

sanya
sanya@photonics.ru

In the first example, there is a misprint in line 172 of your input, and the same mistake in the corresponding line of example 2. But it will hardly affect the result. Anyway, there is something wrong with your basis set, because the orbitals of example 1 look very strange. To avoid misprints, try to use basis sets in the format

CARBON      6.0   x   y   z
N31        6
D   1
1        0.800000000         1.0000000000

HYDROGEN    1.0   x   y   z
N31        6
S   1
1        0.0360000              1.0000000        
P   1
1        1.1000000000          1.000000000

Anyway, it will be easier to analyze large files... Try.

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