Применение неэмпирических и полуэмпирических методов в квантово-химических расчетах. Кобзев Г.И. - 126 стр.

 9 S 22        51.160000 5.410311 ( 0.396839)
 9 S 23        17.900000 3.365171 ( 0.542572)

 10 S 24       17.900000 1.628030 ( 0.262490)
 10 S 25       6.639000 2.269241 ( 0.769828)

 11 S 26        2.077000 1.233069 ( 1.000000)

 12 S 27        0.773600 0.587892 ( 1.000000)

 13 S 28        0.255800 0.256351 ( 1.000000)

 14   P   29   49.830000    3.086979 ( 0.016358)
 14   P   30   11.490000    3.209947 ( 0.106453)
 14   P   31   3.609000    2.476707 ( 0.349302)
 14   P   32   1.321000    1.326645 ( 0.657183)

 15 P 33        0.482100 0.572613 ( 1.000000)

 16 P 34        0.165100 0.150011 ( 1.000000)

- характеристики электронной оболочки

TOTAL NUMBER OF SHELLS       = 16
TOTAL NUMBER OF BASIS FUNCTIONS = 28
NUMBER OF ELECTRONS        = 16
CHARGE OF MOLECULE         = 0
STATE MULTIPLICITY       = 3
NUMBER OF OCCUPIED ORBITALS (ALPHA) = 9
NUMBER OF OCCUPIED ORBITALS (BETA ) = 7
TOTAL NUMBER OF ATOMS        = 2
THE NUCLEAR REPULSION ENERGY IS    28.2071458719

THIS MOLECULE IS RECOGNIZED AS BEING LINEAR.

- опции группы $CONTRL

  $CONTRL OPTIONS
  ---------------
  SCFTYP=MCSCF           RUNTYP=SPINORBT EXETYP=RUN
  MPLEVL=           0 LOCAL =NONE    UNITS =ANGS
  MULT =          3 ICHARG=    0 MAXIT = 300
  NPRINT=          7 IREST =  0 COORD =UNIQUE
  ECP =NONE           NORMF =   0 NORMP =     0
  ITOL = 20 ICUT =           9 NZVAR =    0
                                                      126