Применение неэмпирических и полуэмпирических методов в квантово-химических расчетах. Кобзев Г.И. - 142 стр.

***** START THE DIAGONALIZATION OF HSO COMPLEX MATRIX
*****
  1439829 WORDS OF MEMORY ARE REQUIRED

***** SPNHSO ROUTINE *****

   REFERENCE ENERGY ( -149.6113474570) IS SET TO AN ENERGY-
ZERO
   IN THE FOLLOWING CALCULATIONS. NHSO,NZSPIN = 3 1
- адиабатические состояния
  ADIABATIC STATES (CM-1 UNIT) ---
        0.000    762.395   803.826
- вес состояний
 WEIGHTS OF STATES ---

STATE 1: RELATIVE E=             0.000 CM-1; WEIGHT = 1.000 1001
    1 2 3
   1.0000 0.0000 0.0000

STATE 2: RELATIVE E=            762.395 CM-1; WEIGHT = 1.000 2001
    1 2 3
   0.0000 1.0000 0.0000

 STATE 3: RELATIVE E=          803.826 CM-1; WEIGHT = 1.000 2002
         1 2 3
        0.0000 0.0000 1.0000
- спин матрица состояний
   SPIN-MIXED STATES (CM-1 UNIT) ---
      1( 1001) 2( 2001) 3( 2002)
         0.000     762.395   803.826
 ...... END OF HSO DIAGONALIZATION ......

Результаты гласят: X3Σg¯ b1Σ+g a′ 1∆′g , a 1∆ g

〈X3Σg¯Hso X3Σg¯〉 = 0.0 см-1

〈X3Σg¯Hso a1∆ g〉 = 762.395 см-1

〈X3Σg¯Hso a′ 1∆′g 〉 = 803.826 см-1

CPU    TIME: STEP =  0.01 , TOTAL =      0.6 SECONDS ( 0.0 MIN)
WALL CLOCK TIME: STEP =      0.01 , TOTAL =     0.6 SECONDS ( 0.0
MIN)
CPU UTILIZATION: STEP = 164.52%, TOTAL = 103.46%
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