Применение неэмпирических и полуэмпирических методов в квантово-химических расчетах. Кобзев Г.И. - 137 стр.

...... END OF -DRT- GENERATION ......

CPU    TIME: STEP = 0.01 , TOTAL =     0.5 SECONDS ( 0.0 MIN)
WALL CLOCK TIME: STEP =    0.02 , TOTAL =    0.5 SECONDS ( 0.0
MIN)
CPU UTILIZATION: STEP = 62.51%, TOTAL = 103.42%

  -------------------------------
  PARTIAL INTEGRAL TRANSFORMATION
  -------------------------------

NUMBER OF CORE MOLECULAR ORBITALS = 4
NUMBER OF OCCUPIED MOLECULAR ORBITALS = 10
TOTAL NUMBER OF MOLECULAR ORBITALS = 10
TOTAL NUMBER OF ATOMIC ORBITALS       = 28
THRESHOLD FOR KEEPING TRANSFORMED 2E- INTEGRALS = 1.000E-09
AO INTEGRALS WILL BE READ IN FROM DISK...
EVALUATING THE FROZEN CORE ENERGY...
----- FROZEN CORE ENERGY = -157.2926945590
# OF WORDS AVAILABLE = 7085746
# OF WORDS NEEDED = 91786 FOR IN MEMORY
TRANSFORMATION

 CHOOSING IN MEMORY PARTIAL TRANSFORMATION...
 TOTAL NUMBER OF TRANSFORMED 2E- INTEGRALS KEPT =           59
... END OF INTEGRAL TRANSFORMATION ...

CPU    TIME: STEP = 0.06 , TOTAL =     0.5 SECONDS ( 0.0 MIN)
WALL CLOCK TIME: STEP =    0.06 , TOTAL =    0.5 SECONDS ( 0.0
MIN)
CPU UTILIZATION: STEP = 105.01%, TOTAL = 103.60%


RETURN FROM TRFMCX ROUTINE.

        ------------------------
        GUGA-CI INTEGRAL SORTING
    30072 WORDS NEEDED TO SORT           292 GUGA INTEGRALS IN
MEMORY
  7085746 WORDS ARE AVAILABLE
CHOOSING IN-MEMORY SORTING...
IN CORE ALGORITHM SORTED              21 NON-ZERO 1E- INTEGRALS
IN CORE ALGORITHM SORTED              59 NON-ZERO 2E- INTEGRALS
...... END OF INTEGRAL SORTING ......


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