Michal Krompiec
michal.krompiec@merckgroup.com
----- NUCLEAR ENERGY ----- = 7087.1931441417
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GUGA DISTINCT ROW TABLE WRITTEN BY B.R.BROOKS,P.SAXE
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WARNING! THIS VERSION OF FIREFLY IS PROBABLY OUTDATED!
PLEASE CHECK FIREFLY HOMEPAGE FOR INFORMATION ON UPDATES!
GROUP=C1 NPRT= 0
FORS= F INTACT= F
FOCI= F MXNINT= 20000
SOCI= F MXNEME= 7500
IEXCIT= 1 NWORD = 180018
-CORE- -INTERNAL- -EXTERNAL-
NFZC= 0 NDOC= 3 NEXT= 0
NMCC= 201 NAOS= 0 NFZV= 0
NBOS= 0
NALP= 0
NVAL= 25
THE MAXIMUM ELECTRON EXCITATION WILL BE 1
SYMMETRIES FOR THE 201 CORE, 28 ACTIVE, 0 EXTERNAL MO-S ARE
CORE= A A A A A A A A A A
A A A A A A A A A A
A A A A A A A A A A
A A A A A A A A A A
A A A A A A A A A A
A A A A A A A A A A
A A A A A A A A A A
A A A A A A A A A A
A A A A A A A A A A
A A A A A A A A A A
A A A A A A A A A A
A A A A A A A A A A
A A A A A A A A A A
A A A A A A A A A A
A A A A A A A A A A
A A A A A A A A A A
A A A A A A A A A A
A A A A A A A A A A
A A A A A A A A A A
A A A A A A A A A A
A
ACTIVE= A A A A A A A A A A
DOC DOC DOC VAL VAL VAL VAL VAL VAL VAL
ACTIVE= A A A A A A A A A A
VAL VAL VAL VAL VAL VAL VAL VAL VAL VAL
ACTIVE= A A A A A A A A
VAL VAL VAL VAL VAL VAL VAL VAL
MOLECULAR CHARGE = 0
NUMBER OF ALPHA ELECTRONS = 204
NUMBER OF BETA ELECTRONS = 204
THE ELECTRONIC STATE IS 1-A
THE DISTINCT ROW TABLE HAS 56 ROWS.
THE WAVEFUNCTION CONTAINS 76 WALKS (CSF-S).
TOTAL NUMBER OF INTEGRALS = 89579
NUMBER OF INTEGRALS/GROUP = 20000
NUMBER OF INTEGRAL GROUPS = 5
MAXIMUM RECORD SIZES ARE 8225 FOR UNIT 11 76 FOR UNIT 12
20000 FOR UNIT 15 22501 FOR UNIT 16
...... END OF -DRT- GENERATION ......
TIMING STATISTICS ON RANK 0:
CPU TIME: STEP = 0.72 , TOTAL = 49.2 SECONDS ( 0.8 MIN)
WALL CLOCK TIME: STEP = 0.77 , TOTAL = 45.1 SECONDS ( 0.8 MIN)
CPU UTILIZATION: STEP = 93.98%, TOTAL = 109.21%
OPENING FILE DAFL30 WITH 81 LOGICAL RECORDS OF 5456896 WORDS
DAFL30 WILL CONTAIN A MAXIMUM OF 6906384 PHYSICAL RECORDS
EACH PHYSICAL RECORD WILL CONTAIN 64 WORDS
EVALUATING EXCHANGE INTEGRALS FOR DIRECT INTEGRAL TRANSFORMATION
SCHWARZ INEQUALITY OVERHEAD: 937970 INTEGRALS, CPU TIME= 0.04
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CASSCF INTEGRAL TRANSFORMATION
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AO INTEGRALS WILL BE CALCULATED IN DIRECT MODE...
Fatal error in CASTRF, error code = -1