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

sanya
sanya@photonics.ru


Look at this message:

*** FATAL ERROR ***
THE INPUT BASIS SET CONTAINS A LINEAR DEPENDENCE.
INPUT BASIS DIMENSION=  3039   SALC DIMENSION=  3039
THE SMALLEST EIGENVALUE OF THE OVERLAP MATRIX IS   7.764427E-18
THERE ARE   28 EIGENVALUES LESS THAN  1.00E-10
THE NUMBER OF LINEARLY INDEPENDENT ORBITALS KEPT IS 3011

IF THERE ARE ANY SMALL EIGENVALUES:
CHECK YOUR OUTPUT FILE FOR DUPLICATE ATOMIC COORDINATES, OR
FOR DUPLICATE BASIS FUNCTIONS, OR FOR ZERO CONTRACTIONS
COEFFICIENTS, IF FOUND, THEN RESUBMIT THIS JOB.  OTHERWISE,
IF THE LINEAR DEPENDENCE IS A RESULT OF USING MANY DIFFUSE
BASIS FUNCTIONS, YOU ARE OUT OF LUCK, THE SCF NEVER WILL
CONVERGE WITH THIS DEGREE OF LINEAR DEPENDENCE

IF THE SALC SPACE DOES NOT MATCH THE INPUT BASIS DIMENSION:
CHECK TO BE SURE YOU SCRUPULOUSLY FOLLOWED THE CONVENTION
FOR AXIS ORIENTATION IN $DATA (ESP. PERPENDICULAR C2 AXES)
AND THEN RESUBMIT THIS JOB.

Unfortunately, I could not see which orbitals seem to be linearly dependent (usually, the overlap matrix is present in the output). Can you perform a check run and show me the output?


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