! EXAM02.
! 3-B-1 CH2 UHF calculation on methylene ground state.
!
! This test uses the default choice, COORD=UNIQUE, to
! enter the molecule. Only the symmetry unique atoms
! are given, and they must be given in the orientation
! which GAMESS expects.
!
! This job tests the UHF energy and the UHF gradient.
! In addition, the orbitals are localized.
!
! The initial energy is -37.228465066.
! The FINAL energy is -37.2810867259 after 11 iterations.
! The unrestricted wavefunction has ~~ = 2.013.
! Mulliken, Lowdin charges on C are -0.020584, 0.018720.
! The spin density at Hydrogen is -0.0167104.
! The dipole moment is 0.016188.
! The RMS gradient is 0.027589766.
! FINAL localization sums are 30.57 and 25.14 Debye**2.
!
$CONTRL SCFTYP=UHF MULT=3 RUNTYP=GRADIENT LOCAL=BOYS $END
$SYSTEM TIMLIM=1 $END
$BASIS GBASIS=STO NGAUSS=2 $END
$GUESS GUESS=HUCKEL $END
$DATA
Methylene...3-B-1 state...UHF/STO-2G
Cnv 2
Carbon 6.0
Hydrogen 1.0 0.0 0.82884 0.7079
$END
~~

##
Link to the log file of this example.

exam02 Log File

created on 6/20/2013