Siddheshwar Chopra
sidhusai@gmail.com
ERROR: BAD DELOCALIZED COORDINATES GENERATED!!!
912 PRIMITIVE INTERNAL COORDINATES ARE BEING USED.
372 LINEARLY INDEPENDENT COMBINATIONS OF THESE ARE FOUND.
378 COORDINATES ARE NEEDED TO HAVE A TOTAL OF 3N-6 OR 5.
IF THE NUMBER OF LINEARLY INDEPENDENT COOORDS IS TOO SMALL,
ADD SOME COORDINATES BY -NONVDW- TO CONNECT MONOMER PIECES
(ESPECIALLY IF YOU ARE SHORT BY A MULTIPLE OF 6), OR ELSE
USE -IXZMAT- TO ADD EXTRA PRIMITIVE COORDINATES.
IF THE NUMBER OF LINEARLY INDEPENDENT COOORDS IS TOO BIG,
TRY USING -IRZMAT- TO REMOVE SOME PRIMITIVE COORDINATES.
THE FOLLOWING IS DEBUGGING INFORMATION.
TO BE KEPT, A DLC EIGENVALUE MUST EXCEED 1.0000E-05
THE FIVE LARGEST EIGENVALUES DISCARDED=
6.2707E-15 7.1173E-15 7.7720E-15 8.2766E-15 1.1734E-14
THE FIVE SMALLEST EIGENVALUES KEPT =
1.4306E-02 1.4343E-02 1.9159E-02 1.9213E-02 2.1531E-02
ADDRESS 0x0048AC4D HAS INITIATED PROGRAM ABORT BECAUSE OF FATAL ERROR(S)
TIMING STATISTICS ON NODE 0:
CPU TIME: STEP = 0.92 , TOTAL = 1.0 SECONDS ( 0.0 MIN)
WALL CLOCK TIME: STEP = 0.99 , TOTAL = 1.0 SECONDS ( 0.0 MIN)
CPU UTILIZATION: STEP = 92.67%, TOTAL = 97.39%
13771035 WORDS OF DYNAMIC MEMORY USED
EXECUTION OF FIREFLY TERMINATED ABNORMALLY AT 12:36:34 5-JUL-2013
Regards,