All the following calculation is using 6-31G** in GAMESS:
1) H2 (this is the title card)
E(RHF)= -1.1312843467, E(NUC)= 0.7142857143, 5 ITERS
POPULATION ANALYSIS
H 1.00000 0.00000 1.00000 0.00000
H 1.00000 0.00000 1.00000 0.00000
MOMENTS AT POINT 1 X,Y,Z= 0.000000 0.000000 0.700000
DIPOLE 0.000000 0.000000 0.000000
2) CO (this is the title card)
E(RHF)= -112.7373211921, E(NUC)= 22.5140712946, 11 ITERS
POPULATION ANALYSIS
C 5.71588 0.28412 5.91622 0.08378
O 8.28412 -0.28412 8.08378 -0.08378
MOMENTS AT POINT 1 X,Y,Z= 0.000000 0.000000 1.218120
DIPOLE 0.000000 0.000000 -0.332277
3) N2 (this is the title card)
E(RHF)= -108.9426863885, E(NUC)= 23.6258437801, 8 ITERS
POPULATION ANALYSIS
N 7.00000 0.00000 7.00000 0.00000
N 7.00000 0.00000 7.00000 0.00000
MOMENTS AT POINT 1 X,Y,Z= 0.000000 0.000000 1.037000
DIPOLE 0.000000 0.000000 0.000000
There had been misunderstanding in my former calculations of the
ensuing molecules: since Szabo and Ostlund's book provided standard
geometry for these molecules, I thought that the properties (energy,
dipole moment) tabled on the book under 6-31G** basis set would be all
for this standard geometry, i.e, without specific geometry
optimization for each basis set. It turned out that the authors
doesn't mean that and optimization is required (The minimized geometry
would be different for different basis sets). After doing that the
results agreed with the book. It should be kept in mind from now on
that properties listed under a specific basis set are meant to be the
optimized values.
4) H2O (this is the title card)
COORDINATES OF SYMMETRY UNIQUE ATOMS (ANGS)
ATOM CHARGE X Y Z
------------------------------------------------------------
O 8.0 0.0000000000 0.0000000000 -0.2357489875
H 1.0 0.7530039649 0.0000000000 -0.8035000122
TOTAL ENERGY = -76.0236150193, E(NUC)= 9.32945350371
TOTAL MULLIKEN AND LOWDIN ATOMIC POPULATIONS
ATOM MULL.POP. CHARGE LOW.POP. CHARGE
1 O 8.670689 -0.670689 8.443054 -0.443054
2 H 0.664655 0.335345 0.778473 0.221527
3 H 0.664655 0.335345 0.778473 0.221527
DX DY DZ /D/ (DEBYE)
0.000000 0.000000 -2.147606 2.147606
5) NH3 (this is the title card)
INTERNUCLEAR DISTANCES (ANGS.)
------------------------------
N H H H
1 N 0.0000000 1.0008645 * 1.0008645 * 1.0008645 *
2 H 1.0008645 * 0.0000000 1.6150752 * 1.6150752 *
3 H 1.0008645 * 1.6150752 * 0.0000000 1.6150752 *
4 H 1.0008645 * 1.6150752 * 1.6150752 * 0.0000000
* ... LESS THAN 3.000
NUCLEAR ENERGY = 12.0860691590
ELECTRONIC ENERGY = -68.2816138101
TOTAL ENERGY = -56.1955446512
TOTAL MULLIKEN AND LOWDIN ATOMIC POPULATIONS
ATOM MULL.POP. CHARGE LOW.POP. CHARGE
1 N 7.792229 -0.792229 7.527206 -0.527206
2 H 0.735924 0.264076 0.823502 0.176498
3 H 0.735924 0.264076 0.823502 0.176498
4 H 0.735924 0.264076 0.825790 0.174210
DX DY DZ /D/ (DEBYE)
0.000000 0.000000 1.838417 1.838417
6) CH4 (this is the title card)
INTERNUCLEAR DISTANCES (ANGS.)
------------------------------
H C H H H
1 H 0.0000000 1.0835400 * 1.7694129 * 1.7694129 * 1.7694129 *
2 C 1.0835400 * 0.0000000 1.0835403 * 1.0835403 * 1.0835403 *
3 H 1.7694129 * 1.0835403 * 0.0000000 1.7694146 * 1.7694146 *
4 H 1.7694129 * 1.0835403 * 1.7694146 * 0.0000000 1.7694146 *
5 H 1.7694129 * 1.0835403 * 1.7694146 * 1.7694146 * 0.0000000
* ... LESS THAN 3.000
NUCLEAR ENERGY = 13.5154887550
ELECTRONIC ENERGY = -53.7171935424
TOTAL ENERGY = -40.2017047874
TOTAL MULLIKEN AND LOWDIN ATOMIC POPULATIONS
ATOM MULL.POP. CHARGE LOW.POP. CHARGE
1 H 0.881688 0.118312 0.895420 0.104580
2 C 6.473249 -0.473249 6.426934 -0.426934
3 H 0.881688 0.118312 0.891828 0.108172
4 H 0.881688 0.118312 0.891828 0.108172
5 H 0.881688 0.118312 0.893989 0.106011
*********************************************************************************************
An sample input file for CH4 looks like:
$CONTRL SCFTYP=RHF RUNTYP=OPTIMIZE COORD=ZMT UNITS=BOHR NZVAR=0 $END
$STATPT OPTTOL=1.0E-5 $END
$BASIS GBASIS=N31 NGAUSS=6 NDFUNC=1 NPFUNC=1 POLAR=POPLE $END
$GUESS GUESS=HUCKEL $END
$DATA
CH4 (this is the title card)
CNV 3
H
C 1 rCH
H 2 rCH 1 aHCH
H 2 rCH 1 aHCH 3 120
H 2 rCH 1 aHCH 3 240
rCH = 2.050
aHCH = 109.47
$END
Li Ju. Oct.23, 95