Cyclisches H6
H65+
DIMENSIONS OF THE SYMMETRY SUBSPACES ARE
A1G = 1 A1U = 0 B1U = 0 B1G = 0 A2G = 0
A2U = 0 B2U = 1 B2G = 0 E1G = 0 E1U = 1
E2U = 0 E2G = 1
FINAL ENERGY IS 3.1508176460 AFTER 2 ITERATIONS
--------------------
SPIN SZ = 0.500
S-SQUARED = 0.750
--------------------
------------
EIGENVECTORS
------------
1
2 3
4 5
-2.6511
-2.0647 -2.0647 -1.5029 -1.5029
A1G
E1U E1U
E2G E2G
1 H 1 S 0.259352 -0.457463 -0.264117 -0.434725
-0.752966
2 H 2 S 0.259352 -0.457463 0.264117
-0.434725 0.752966
3 H 3 S 0.259352 0.000000 0.528233
0.869450 0.000000
4 H 4 S 0.259352 0.457463 0.264117
-0.434725 -0.752966
5 H 5 S 0.259352 0.457463 -0.264117
-0.434725 0.752966
6 H 6 S 0.259352 0.000000 -0.528233
0.869450 0.000000
6
-1.0347
B2U
1 H 1 S 0.814765
2 H 2 S -0.814765
3 H 3 S 0.814765
4 H 4 S -0.814765
5 H 5 S 0.814765
6 H 6 S -0.814765
-----------------
ENERGY COMPONENTS
-----------------
WAVEFUNCTION NORMALIZATION = 1.0000000000
ONE ELECTRON ENERGY = -2.6511354871
TWO ELECTRON ENERGY = 0.0000000000
NUCLEAR REPULSION ENERGY = 5.8019531331
------------------
TOTAL ENERGY = 3.1508176460
ELECTRON-ELECTRON POTENTIAL ENERGY = 0.0000000000
NUCLEUS-ELECTRON POTENTIAL ENERGY = -3.0421931425
NUCLEUS-NUCLEUS POTENTIAL ENERGY = 5.8019531331
------------------
TOTAL POTENTIAL ENERGY = 2.7597599906
TOTAL KINETIC ENERGY = 0.3910576554
VIRIAL RATIO (V/T) = -7.0571690710
...... PI ENERGY ANALYSIS ......
ENERGY ANALYSIS:
FOCK ENERGY= -2.6511354871
BARE H ENERGY= -2.6511354871
ELECTRONIC ENERGY = -2.6511354871
KINETIC ENERGY= 0.3910576554
N-N REPULSION= 5.8019531331
TOTAL ENERGY= 3.1508176460
SIGMA PART(1+2)= -2.6511354871
(K,V1,2)= 0.3910576554 -3.0421931425 0.0000000000
PI PART(1+2)= 0.0000000000
(K,V1,2)= 0.0000000000 0.0000000000 0.0000000000
SIGMA SKELETON, ERROR= 3.1508176460 0.0000000000
MIXED PART= 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00
...... END OF PI ENERGY ANALYSIS ......
---------------------------------------
MULLIKEN AND LOWDIN POPULATION ANALYSES
---------------------------------------
MULLIKEN ATOMIC POPULATION IN EACH MOLECULAR ORBITAL
1
1.000000
1 0.166667
2 0.166667
3 0.166667
4 0.166667
5 0.166667
6 0.166667
ATOMIC SPIN POPULATION (ALPHA MINUS BETA)
ATOM MULL.POP. LOW.POP.
1 H 0.166667 0.166667
2 H 0.166667 0.166667
3 H 0.166667 0.166667
4 H 0.166667 0.166667
5 H 0.166667 0.166667
6 H 0.166667 0.166667
----- POPULATIONS IN EACH AO -----
MULLIKEN LOWDIN
1 H 1 S 0.16667 0.16667
2 H 2 S 0.16667 0.16667
3 H 3 S 0.16667 0.16667
4 H 4 S 0.16667 0.16667
5 H 5 S 0.16667 0.16667
6 H 6 S 0.16667 0.16667
----- MULLIKEN ATOMIC OVERLAP POPULATIONS -----
(OFF-DIAGONAL ELEMENTS NEED TO BE MULTIPLIED BY 2)
1 2 3 4 5
1 0.0672637
2 0.0334122 0.0672637
3 0.0122567 0.0334122 0.0672637
4 0.0080651 0.0122567 0.0334122 0.0672637
5 0.0122567 0.0080651 0.0122567 0.0334122 0.0672637
6 0.0334122 0.0122567 0.0080651 0.0122567 0.0334122
6
6 0.0672637
TOTAL MULLIKEN AND LOWDIN ATOMIC POPULATIONS
ATOM MULL.POP. CHARGE LOW.POP. CHARGE
1 H 0.166667 0.833333 0.166667 0.833333
2 H 0.166667 0.833333 0.166667 0.833333
3 H 0.166667 0.833333 0.166667 0.833333
4 H 0.166667 0.833333 0.166667 0.833333
5 H 0.166667 0.833333 0.166667 0.833333
6 H 0.166667 0.833333 0.166667 0.833333
-------------------------------
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
1 2 1.000 0.056 1 3 1.732 0.056 1 4 2.000 0.056
1 5 1.732 0.056 1 6 1.000 0.056 2 3 1.000 0.056
2 4 1.732 0.056 2 5 2.000 0.056 2 6 1.732 0.056
3 4 1.000 0.056 3 5 1.732 0.056 3 6 2.000 0.056
4 5 1.000 0.056 4 6 1.732 0.056 5 6 1.000 0.056
TOTAL BONDED FREE
ATOM VALENCE VALENCE VALENCE
1 H 0.306 0.278 0.028
2 H 0.306 0.278 0.028
3 H 0.306 0.278 0.028
4 H 0.306 0.278 0.028
5 H 0.306 0.278 0.028
6 H 0.306 0.278 0.028
ATOMIC SPIN DENSITY AT THE NUCLEUS (A.U.)
-----------------------------------------
1 H 1.0 0.0564199
2 H 1.0 0.0564199
3 H 1.0 0.0564199
4 H 1.0 0.0564199
5 H 1.0 0.0564199
6 H 1.0 0.0564199