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O-Atom

Triplett (Quintett ist mit STO-6G nicht möglich)

Input

!
! O-Atom, Triplett
!
$CONTRL SCFTYP=ROHF MULT=3 ICHARG=0 RUNTYP=ENERGY COORD=CART $END
$SYSTEM TIMLIM=10 MEMORY=60000000 $END
$BASIS GBASIS=STO NGAUSS=6 $END
$GUESS GUESS=HUCKEL $END
$DATA
O-Atom, Triplett
C1
O 8.0 0.00 0.00 0.00
$END
 

Output

ATOMIC BASIS SET
----------------
THE CONTRACTED PRIMITIVE FUNCTIONS HAVE BEEN UNNORMALIZED
THE CONTRACTED BASIS FUNCTIONS ARE NOW NORMALIZED TO UNITY

SHELL TYPE PRIM    EXPONENT   CONTRACTION COEFFICIENTS

   O

  1 S       1    1355.584234    1.459053 ( 0.009164)
  1 S       2     248.544886    2.202176 ( 0.049361)
  1 S       3      69.533902    2.892385 ( 0.168538)
  1 S       4      23.886772    2.853580 ( 0.370563)
  1 S       5       9.275933    1.577736 ( 0.416492)
  1 S       6       3.820341    0.253831 ( 0.130334)

  2 L       7      52.187762   -0.183398 ( -0.013253) 0.751716 ( 0.003760)
  2 L       8      10.329320   -0.192968 ( -0.046992) 0.994565 ( 0.037679)
  2 L       9       3.210345   -0.057750 ( -0.033785) 1.065175 ( 0.173897)
  2 L      10       1.235135    0.208956 (  0.250242) 0.775885 ( 0.418036)
  2 L      11       0.536420    0.265853 (  0.595117) 0.278668 ( 0.425860)
  2 L      12       0.245881    0.059902 (  0.240706) 0.025102 ( 0.101708)

TOTAL NUMBER OF SHELLS = 2
TOTAL NUMBER OF BASIS FUNCTIONS = 5
NUMBER OF ELECTRONS = 8
CHARGE OF MOLECULE = 0
STATE MULTIPLICITY = 3
NUMBER OF OCCUPIED ORBITALS (ALPHA) = 5
NUMBER OF OCCUPIED ORBITALS (BETA ) = 3

TOTAL NUMBER OF ATOMS = 1
 --------------------
ROHF SCF CALCULATION
--------------------

NUCLEAR ENERGY = 0.0000000000
MAXIT = 30    NPUNCH= 2    MULT= 3
EXTRAP=T DAMP=F SHIFT=F RSTRCT=F DIIS=F SOSCF=F
DENSITY CONV= 1.00E-05
ROHF CANONICALIZATION PARAMETERS
C-C O-O V-V
ALPHA -0.5000 0.5000 1.5000
BETA 1.5000 0.5000 -0.5000
MEMORY REQUIRED FOR UHF/ROHF STEP= 8284 WORDS.

ITER EX TOTAL ENERGY E CHANGE DENSITY CHANGE DIIS ERROR
1 0 -74.516816314 -74.516816314 0.000000000 0.000000000
2 1 -74.516816314 0.000000000 0.000000000 0.000000000

-----------------
DENSITY CONVERGED
-----------------

FINAL ENERGY IS -74.5168163138 AFTER 2 ITERATIONS

--------------------
SPIN SZ = 1.000
S-SQUARED = 2.000
--------------------

------------
EIGENVECTORS
------------

                1          2          3          4          5
            -20.5026   -0.7900    -0.3235     -0.0967   -0.0967
                A          A          A          A          A
 1 O 1 S    0.998105  -0.245419   0.000000   0.000000   0.000000
 2 O 1 S    0.008066   1.027803   0.000000   0.000000   0.000000
 3 O 1 X    0.000000   0.000000   1.000000   0.000000   0.000000
 4 O 1 Y    0.000000   0.000000   0.000000   1.000000   0.000000
 5 O 1 Z    0.000000   0.000000   0.000000   0.000000   1.000000
            Vergleiche O2, H2O, CO2, SiO2, Formaldehyd
...... END OF ROHF CALCULATION ......


-------------------------------
properties for the ROHF density
-------------------------------

-----------------
ENERGY COMPONENTS
-----------------

WAVEFUNCTION NORMALIZATION = 1.0000000000

ONE ELECTRON ENERGY = -103.6941651847
TWO ELECTRON ENERGY = 29.1773488709
NUCLEAR REPULSION ENERGY = 0.0000000000
------------------
TOTAL ENERGY = -74.5168163138

ELECTRON-ELECTRON POTENTIAL ENERGY = 29.1773488709
NUCLEUS-ELECTRON POTENTIAL ENERGY = -178.4400250239
NUCLEUS-NUCLEUS POTENTIAL ENERGY = 0.0000000000
------------------
TOTAL POTENTIAL ENERGY = -149.2626761530
TOTAL KINETIC ENERGY = 74.7458598392
VIRIAL RATIO (V/T) = 1.9969357028

---------------------------------------
MULLIKEN AND LOWDIN POPULATION ANALYSES
---------------------------------------

MULLIKEN ATOMIC POPULATION IN EACH MOLECULAR ORBITAL

          1          2          3          4         5
      2.000000   2.000000   2.000000   1.000000   1.000000

 1    2.000000   2.000000   2.000000   1.000000   1.000000

ATOMIC SPIN POPULATION (ALPHA MINUS BETA)
ATOM MULL.POP. LOW.POP.
1 O 2.000000 2.000000

----- POPULATIONS IN EACH AO -----
MULLIKEN LOWDIN
 1 O 1 S    2.00000   2.00000
 2 O 1 S    2.00000   2.00000
 3 O 1 X    2.00000   2.00000
 4 O 1 Y    1.00000   1.00000
 5 O 1 Z    1.00000   1.00000

----- MULLIKEN ATOMIC OVERLAP POPULATIONS -----
(OFF-DIAGONAL ELEMENTS NEED TO BE MULTIPLIED BY 2)

1

1 8.0000000

TOTAL MULLIKEN AND LOWDIN ATOMIC POPULATIONS
ATOM MULL.POP. CHARGE LOW.POP. CHARGE
1 O 8.000000 0.000000 8.000000 0.000000

-------------------------------
BOND ORDER AND VALENCE ANALYSIS BOND ORDER THRESHOLD=0.050
-------------------------------

BOND BOND BOND
ATOM PAIR DIST ORDER ATOM PAIR DIST ORDER ATOM PAIR DIST ORDER

       TOTAL   BONDED   FREE
ATOM   VALENCE VALENCE  VALENCE
1 O    2.000    0.000    2.000

ATOMIC SPIN DENSITY AT THE NUCLEUS (A.U.)
-----------------------------------------

 1 O   8.0    0.0000000