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!
! H4 2plus, CI, Triplett
!
$CONTRL SCFTYP=ROHF MULT=3 ICHARG=2 RUNTYP=ENERGY COORD=UNIQUE CITYP=GUGA $END
$SYSTEM TIMLIM=1000 MEMORY=5000000 $END
$BASIS GBASIS=STO NGAUSS=6 $END
$CIDRT GROUP=D2H IEXCIT=2 NFZC=0 NDOC=0 NALP=2 NVAL=2 $END
$GUGDIA NSTATE=4 $END
$GUGDM IROOT=1 NFLGDM(1)=1 $END
$GUGDM2 WSTATE(1)=1.0,0.0 $END
$GUESS GUESS=HUCKEL $END
$DATA
H4 2plus, CI, Triplett
DNH 2
H 1.0 0.000 0.500 0.000
H 1.0 0.000 1.500 0.000
$END
Output
Triplett-Zustand
FINAL ENERGY IS -0.8396674487 AFTER 9 ITERATIONS
Zum Vergleich sind die Ergebnisse für das 1-Elektronsystem
H43+ immer in dunkelblau, für den
Singulettzustand in violett wiedergegeben
FINAL ENERGY IS -0.9028218474 AFTER 8 ITERATIONS
FINAL ENERGY IS 0.4140855511 AFTER 7 ITERATIONS
Beim 1-Elektronensystem überwiegt die
Kern-Kern-Abstoßung
--------------------
SPIN SZ = 1.000
S-SQUARED = 2.000
--------------------
SPIN SZ = 0.500
S-SQUARED = 0.750
--------------------
------------
EIGENVECTORS
------------
1
2 3
4
-1.5568 -1.2661
-0.5717 -0.1112
AG
B2U AG
B2U
1 H 1 S 0.481752 0.506741 -0.461011 1.067434
2 H 2 S 0.481752 -0.506741 -0.461011 -1.067434
3 H 3 S 0.192904 0.450634 0.783666 -0.717752
4 H 4 S 0.192904 -0.450634 0.783666 0.717752
1 2 3 4
-1.3305 -0.8234 -0.4598 0.0595
AG B2U AG B2U
1 H 1 S 0.478444 0.363881 -0.464444 1.124185
2 H 2 S 0.478444 -0.363881 -0.464444 -1.124185
3 H 3 S 0.198502 0.539997 0.782267 -0.653179
4 H 4 S 0.198502 -0.539997 0.782267 0.653179
1 2
3 4
-1.8790 -1.2418
-0.8730 -0.4644
AG B2U AG B2U
1 H 1 S 0.539908 0.506585 -0.391300 1.067508
2 H 2 S 0.539908 -0.506585 -0.391300 -1.067508
3 H 3 S 0.084668 0.450739 0.802605 -0.717687
4 H 4 S 0.084668 -0.450739 0.802605 0.717687
Man sieht, dass sich die Eigenvektoren unterscheiden.
-----------------
ENERGY COMPONENTS
-----------------
WAVEFUNCTION NORMALIZATION = 1.0000000000
ONE ELECTRON ENERGY = -3.4426932993
TWO ELECTRON ENERGY = 0.3099244372
NUCLEAR REPULSION ENERGY = 2.2931014134
------------------
TOTAL ENERGY = -0.8396674487
ELECTRON-ELECTRON POTENTIAL ENERGY = 0.3099244372
NUCLEUS-ELECTRON POTENTIAL ENERGY = -4.7096682562
NUCLEUS-NUCLEUS POTENTIAL ENERGY = 2.2931014134
------------------
TOTAL POTENTIAL ENERGY = -2.1066424056
TOTAL KINETIC ENERGY = 1.2669749569
VIRIAL RATIO (V/T) = 1.6627340533
singl
WAVEFUNCTION NORMALIZATION = 1.0000000000
ONE ELECTRON ENERGY = -3.7307542637
TWO ELECTRON ENERGY = 0.5348310029
NUCLEAR REPULSION ENERGY = 2.2931014134
------------------
TOTAL ENERGY = -0.9028218474
ELECTRON-ELECTRON POTENTIAL ENERGY = 0.5348310029
NUCLEUS-ELECTRON POTENTIAL ENERGY = -4.7330300452
NUCLEUS-NUCLEUS POTENTIAL ENERGY = 2.2931014134
------------------
TOTAL POTENTIAL ENERGY = -1.9050976290
TOTAL KINETIC ENERGY = 1.0022757815
VIRIAL RATIO (V/T) = 1.9007718874
H4_3plus
WAVEFUNCTION NORMALIZATION = 1.0000000000
ONE ELECTRON ENERGY = -1.8790158623
TWO ELECTRON ENERGY = 0.0000000000
NUCLEAR REPULSION ENERGY = 2.2931014134
------------------
TOTAL ENERGY = 0.4140855511
ELECTRON-ELECTRON POTENTIAL ENERGY = 0.0000000000
NUCLEUS-ELECTRON POTENTIAL ENERGY = -2.4214415619
NUCLEUS-NUCLEUS POTENTIAL ENERGY = 2.2931014134
------------------
TOTAL POTENTIAL ENERGY = -0.1283401485
TOTAL KINETIC ENERGY = 0.5424256996
VIRIAL RATIO (V/T) = 0.2366041075
---------------------------------------
MULLIKEN AND LOWDIN POPULATION ANALYSES
---------------------------------------
MULLIKEN ATOMIC POPULATION IN EACH MOLECULAR ORBITAL
1 2
1.000000 1.000000
1 0.404676 0.215283
2 0.404676 0.215283
3 0.095324 0.284717
4 0.095324 0.284717
singl
1
2.000000
1 0.802357
2 0.802357
3 0.197643
4 0.197643
H4_3plus
1
1.000000
1 0.464488
2 0.464488
3 0.035512
4 0.035512
ATOMIC SPIN POPULATION (ALPHA MINUS BETA)
ATOM MULL.POP. LOW.POP.
1 H 0.619958 0.591705
2 H 0.619958 0.591705
3 H 0.380042 0.408295
4 H 0.380042 0.408295
singl
----- POPULATIONS IN EACH AO -----
MULLIKEN LOWDIN
1 H 1 S 0.80236 0.78338
2 H 2 S 0.80236 0.78338
3 H 3 S 0.19764 0.21662
4 H 4 S 0.19764 0.21662
H4_3plus
ATOMIC SPIN POPULATION (ALPHA MINUS BETA)
ATOM MULL.POP. LOW.POP.
1 H 0.464488 0.444170
2 H 0.464488 0.444170
3 H 0.035512 0.055830
4 H 0.035512 0.055830
----- POPULATIONS IN EACH AO -----
MULLIKEN LOWDIN
1 H 1 S 0.61996 0.59171
2 H 2 S 0.61996 0.59171
3 H 3 S 0.38004 0.40829
4 H 4 S 0.38004 0.40829
singl
----- MULLIKEN ATOMIC OVERLAP POPULATIONS -----
(OFF-DIAGONAL ELEMENTS NEED TO BE MULTIPLIED BY 2)
1 2 3 4
1 0.4578166
2 0.2274135 0.4578166
3 0.0943521 0.0227750 0.0788064
4 0.0227750 0.0943521 0.0017094 0.0788064
H4_3plus
----- POPULATIONS IN EACH AO -----
MULLIKEN LOWDIN
1 H 1 S 0.46449 0.44417
2 H 2 S 0.46449 0.44417
3 H 3 S 0.03551 0.05583
4 H 4 S 0.03551 0.05583
----- MULLIKEN ATOMIC OVERLAP POPULATIONS -----
(OFF-DIAGONAL ELEMENTS NEED TO BE MULTIPLIED BY 2)
1 2 3 4
1 0.4888715
2 -0.0122698 0.4888715
3 0.1595942 -0.0162376 0.2402828
4 -0.0162376 0.1595942 -0.0035977 0.2402828
singl
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 0.644 1 3 1.000 0.159 1 4 2.000 0.159
2 3 2.000 0.159 2 4 1.000 0.159
H4_3plus
----- MULLIKEN ATOMIC OVERLAP POPULATIONS -----
(OFF-DIAGONAL ELEMENTS NEED TO BE MULTIPLIED BY 2)
1 2 3 4
1 0.2915008
2 0.1447987 0.2915008
3 0.0227071 0.0054811 0.0071686
4 0.0054811 0.0227071 0.0001555 0.0071686
TOTAL MULLIKEN AND LOWDIN ATOMIC POPULATIONS
ATOM MULL.POP. CHARGE LOW.POP. CHARGE
1 H 0.619958 0.380042 0.591705 0.408295
2 H 0.619958 0.380042 0.591705 0.408295
3 H 0.380042 0.619958 0.408295 0.591705
4 H 0.380042 0.619958 0.408295 0.591705
H4_3plus
TOTAL MULLIKEN AND LOWDIN ATOMIC POPULATIONS
ATOM MULL.POP. CHARGE LOW.POP. CHARGE
1 H 0.464488 0.535512 0.444170 0.555830
2 H 0.464488 0.535512 0.444170 0.555830
3 H 0.035512 0.964488 0.055830 0.944170
4 H 0.035512 0.964488 0.055830 0.944170
-------------------------------
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 0.072 1 3 1.000 0.395 2 4 1.000 0.395
3 4 3.000 0.072
H4_3plus
-------------------------------
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 0.431
TOTAL BONDED FREE
ATOM VALENCE VALENCE VALENCE
1 H 0.856 0.471 0.384
2 H 0.856 0.471 0.384
3 H 0.616 0.471 0.144
4 H 0.616 0.471 0.144
singl
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 0.644 1 3 1.000 0.159 1 4 2.000 0.159
2 3 2.000 0.159 2 4 1.000 0.159
H4_3plus
TOTAL BONDED FREE
ATOM VALENCE VALENCE VALENCE
1 H 0.713 0.497 0.216
2 H 0.713 0.497 0.216
3 H 0.070 0.069 0.001
4 H 0.070 0.069 0.001
ATOMIC SPIN DENSITY AT THE NUCLEUS (A.U.)
-----------------------------------------
1 H 1.0 0.2957745
2 H 1.0 0.2957745
3 H 1.0 0.1650926
4 H 1.0 0.1650926
singl
TOTAL BONDED FREE
ATOM VALENCE VALENCE VALENCE
1 H 0.961 0.961 0.000
2 H 0.961 0.961 0.000
3 H 0.356 0.356 0.000
4 H 0.356 0.356 0.000
H4_plus3
ATOMIC SPIN DENSITY AT THE NUCLEUS (A.U.)
-----------------------------------------
1 H 1.0 0.1958699
2 H 1.0 0.1958699
3 H 1.0 0.0113049
4 H 1.0 0.0113049