[molpro-user] problem in installing
Pradeep Kumar
chem.prad at gmail.com
Mon Aug 31 23:38:03 BST 2009
Dear Molpro users,
I installed the molpro 2006 version on my suse 10.3.But after installation
when i am running my files,it is showing following error in output file
Please help me.
NUCLEAR REPULSION ENERGY 103.73708718
Eigenvalues of metric
1 0.332E-02 0.432E-02 0.779E-02 0.144E-01 0.242E-01 0.317E-01
0.372E-01 0.386E-01
Contracted 2-electron integrals neglected if value below 1.0D-11
AO integral compression algorithm 1 Integral accuracy 1.0D-11
31.719 MB (compressed) written to integral file ( 44.3%)
Node minimum: 31.719 MB, node maximum: 31.719 MB
NUMBER OF SORTED TWO-ELECTRON INTEGRALS: 8386560. BUFFER LENGTH:
32768
NUMBER OF SEGMENTS: 2 SEGMENT LENGTH: 6597528 RECORD LENGTH:
524288
Memory used in sort: 7.15 MW
SORT1 READ 9024764. AND WROTE 6994563. INTEGRALS IN 21 RECORDS. CPU
TIME: 0.21 SEC, REAL TIME: 0.40 SEC
SORT2 READ 6994563. AND WROTE 8386560. INTEGRALS IN 121 RECORDS. CPU
TIME: 0.26 SEC, REAL TIME: 0.45 SEC
Node minimum: 8386560. Node maximum: 8386560. integrals
OPERATOR DM FOR CENTER 0 COORDINATES: 0.000000 0.000000
0.000000
? Error
? Called not implemented Molcas routine:
? The problem occurs in sysabendmsg
Pratima
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