Применение неэмпирических и полуэмпирических методов в квантово-химических расчетах. Кобзев Г.И. - 131 стр.

Указаны симметрия для четырех остовных и шести активных МО, из
которых три дважды занятые-(DOC), одна со спином альфа -(AOS), одна со
спином бета -( BOS) и одна свободна (VAL).
 SYMMETRIES FOR THE 4 CORE, 6 ACTIVE, 0 EXTERNAL MO-S ARE
   CORE= A A A A
  ACTIVE= A      A      A     A     A    A
         DOC DOC DOC AOS BOS VAL

- Заряд молекулы = 0, количество альфа электронов = 8, количество бета
электронов = 8
 MOLECULAR CHARGE           = 0
 NUMBER OF ALPHA ELECTRONS = 8
 NUMBER OF BETA ELECTRONS = 8

- Симметрия электронного состояния 1-A
THE ELECTRONIC STATE IS 1-A

THE DISTINCT ROW TABLE HAS          26 ROWS.
THE WAVEFUNCTION CONTAINS           105 WALKS (CSF-S).

TOTAL NUMBER OF INTEGRALS =           292
NUMBER OF INTEGRALS/GROUP =           292
NUMBER OF INTEGRAL GROUPS =            1
MAXIMUM RECORD SIZES ARE 768 FOR UNIT 11 105 FOR UNIT 12
                15001 FOR UNIT 15 22501 FOR UNIT 16
...... END OF -DRT- GENERATION ......

CPU    TIME: STEP = 0.01 , TOTAL =     0.4 SECONDS ( 0.0 MIN)
WALL CLOCK TIME: STEP =    0.02 , TOTAL =    0.4 SECONDS ( 0.0
MIN)
CPU UTILIZATION: STEP = 49.67%, TOTAL = 104.76%

  -------------------------------
  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
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