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Input
!
! Li-Atom
!
$CONTRL SCFTYP=ROHF MULT=2 RUNTYP=ENERGY
COORD=CART $END
$SYSTEM TIMLIM=1000 MEMORY=100000 $END
$BASIS GBASIS=STO NGAUSS=6 $END
$GUESS GUESS=HUCKEL $END
$DATA
Li-Atom
C1
Li 3.0 0.00000 0.00000 0.00000
$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
LI
1 S 1 167.175846 0.303638 ( 0.009164)
1 S 2 30.651508 0.458287 ( 0.049361)
1 S 3 8.575187 0.601924 ( 0.168538)
1 S 4 2.945808 0.593848 ( 0.370563)
1 S 5 1.143944 0.328337 ( 0.416492)
1 S 6 0.471139 0.052824 ( 0.130334)
2 L 7 6.597564 -0.038883 ( -0.013253) 0.056666 ( 0.003760)
2 L 8 1.305830 -0.040912 ( -0.046992) 0.074973 ( 0.037679)
2 L 9 0.405851 -0.012244 ( -0.033785) 0.080295 ( 0.173897)
2 L 10 0.156146 0.044301 ( 0.250242) 0.058488 ( 0.418036)
2 L 11 0.067814 0.056364 ( 0.595117) 0.021007 ( 0.425860)
2 L 12 0.031084 0.012700 ( 0.240706) 0.001892 ( 0.101708)
TOTAL NUMBER OF SHELLS = 2
TOTAL NUMBER OF BASIS FUNCTIONS = 5
NUMBER OF ELECTRONS = 3
CHARGE OF MOLECULE = 0
STATE MULTIPLICITY = 2
NUMBER OF OCCUPIED ORBITALS (ALPHA) = 2
NUMBER OF OCCUPIED ORBITALS (BETA ) = 1
TOTAL NUMBER OF ATOMS = 1
--------------------
ROHF SCF CALCULATION
--------------------
NUCLEAR ENERGY = 0.0000000000
MAXIT = 30 NPUNCH= 2 MULT= 2
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 -7.398351724 -7.398351724 0.025406597 0.000000000
2 1 -7.399917053 -0.001565330 0.002393300 0.000000000
3 2 -7.399931107 -0.000014054 0.000222545 0.000000000
4 3 -7.399931229 -0.000000122 0.000020664 0.000000000
5 4 -7.399931230 -0.000000001 0.000001918 0.000000000
6 5 -7.399931230 0.000000000 0.000000178 0.000000000
-----------------
DENSITY CONVERGED
-----------------
FINAL ENERGY IS -7.3999312299 AFTER 6 ITERATIONS
--------------------
SPIN SZ = 0.500
S-SQUARED = 0.750
--------------------
------------
EIGENVECTORS
------------
1 2 3 4 5
-2.3555 -0.0370 0.0989 0.0989 0.0989
A A A A A
1 LI 1 S 0.993772 -0.266948 0.000000 0.000000 0.000000
2 LI 1 S 0.025150 1.028694 0.000000 0.000000 0.000000
3 LI 1 X 0.000000 0.000000 0.000000 0.000000 1.000000
4 LI 1 Y 0.000000 0.000000 1.000000 0.000000 0.000000
5 LI 1 Z 0.000000 0.000000 0.000000 1.000000 0.000000
...... END OF ROHF CALCULATION ......
CPU TIME: STEP = 0.05 , TOTAL = 0.2 SECONDS ( 0.0 MIN)
WALL CLOCK TIME: STEP = 0.05 , TOTAL = 0.2 SECONDS ( 0.0 MIN)
CPU UTILIZATION: STEP = 100.00%, TOTAL = 100.00%
-------------------------------
properties for the ROHF density
-------------------------------
-----------------
ENERGY COMPONENTS
-----------------
WAVEFUNCTION NORMALIZATION = 1.0000000000
ONE ELECTRON ENERGY = -9.8441128331
TWO ELECTRON ENERGY = 2.4441816032
NUCLEAR REPULSION ENERGY = 0.0000000000
------------------
TOTAL ENERGY = -7.3999312299
ELECTRON-ELECTRON POTENTIAL ENERGY = 2.4441816032
NUCLEUS-ELECTRON POTENTIAL ENERGY = -17.4081176235
NUCLEUS-NUCLEUS POTENTIAL ENERGY = 0.0000000000
------------------
TOTAL POTENTIAL ENERGY = -14.9639360203
TOTAL KINETIC ENERGY = 7.5640047904
VIRIAL RATIO (V/T) = 1.9783086387
---------------------------------------
MULLIKEN AND LOWDIN POPULATION ANALYSES
---------------------------------------
MULLIKEN ATOMIC POPULATION IN EACH MOLECULAR ORBITAL
1 2
2.000000 1.000000
1 2.000000 1.000000
ATOMIC SPIN POPULATION (ALPHA MINUS BETA)
ATOM MULL.POP. LOW.POP.
1 LI 1.000000 1.000000
----- POPULATIONS IN EACH AO -----
MULLIKEN LOWDIN
1 LI 1 S 1.99348 1.97957
2 LI 1 S 1.00652 1.02043
3 LI 1 X 0.00000 0.00000
4 LI 1 Y 0.00000 0.00000
5 LI 1 Z 0.00000 0.00000
----- MULLIKEN ATOMIC OVERLAP POPULATIONS -----
(OFF-DIAGONAL ELEMENTS NEED TO BE MULTIPLIED BY 2)
1
1 3.0000000
TOTAL MULLIKEN AND LOWDIN ATOMIC POPULATIONS
ATOM MULL.POP. CHARGE LOW.POP. CHARGE
1 LI 3.000000 0.000000 3.000000 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 LI 1.000 0.000 1.000
ATOMIC SPIN DENSITY AT THE NUCLEUS (A.U.)
-----------------------------------------
1 LI 3.0 0.3629011