H₂^- (H₂-Anion)

Das H₂-Anion wird experimentell bei Elektronenstoß-Experimenten beobachtet. Es scheint im angeregten Zustand stabiler als im Grundzustand zu sein.

Input

!
! H2_1minus
!
 $CONTRL SCFTYP=ROHF MULT=2 ICHARG=-1 RUNTYP=OPTIMIZE COORD=ZMT NZVAR=1 $END
 $SYSTEM TIMLIM=10 MEMORY=1000000 $END
 $BASIS GBASIS=STO NGAUSS=6 $END
 $GUESS GUESS=HUCKEL $END
 $DATA
H2_1minus
DNH 4

H
H 1 r

r 0.74
 $END

Output

------------
EIGENVECTORS       bei der Startgeometrie
------------

                1          2
             0.1722     1.0176
               A1G        A2U
 1 H 1 S    0.548866   1.212198
 2 H 2 S    0.548866  -1.212198
 

NSERCH= 8 ENERGY= -0.7002940

--------------------
INTERNAL COORDINATES
--------------------

- - ATOMS - -                    COORDINATE   GRADIENT
NO.         TYPE     I J K L M N (ANG,DEG)  (H/B,H/RAD)
----------------------------------------------------------------
 1         STRETCH   1 2         1.5830067   -0.0000038

MAXIMUM GRADIENT = 0.0000038 RMS GRADIENT = 0.0000038
1 ***** EQUILIBRIUM GEOMETRY LOCATED *****

H2_1minus
COORDINATES OF SYMMETRY UNIQUE ATOMS (ANGS)
ATOM CHARGE        X             Y             Z
------------------------------------------------------------
  H   1.0    0.0000000000   0.0000000000  -0.7915033402

COORDINATES OF ALL ATOMS ARE (ANGS)
ATOM CHARGE        X             Y              Z
------------------------------------------------------------
 H    1.0    0.0000000000   0.0000000000   0.7915033402
 H    1.0    0.0000000000   0.0000000000  -0.7915033402


--------------------
INTERNAL COORDINATES
--------------------

- - ATOMS - -           COORDINATE   COORDINATE
NO. TYPE   I J K L M N  (BOHR,RAD)   (ANG,DEG)
----------------------------------------------------------------
 1 STRETCH 1 2           2.9914489    1.5830067

THE CURRENT FULLY SUBSTITUTED Z-MATRIX IS
 H
 H 1  1.5830067

INTERNUCLEAR DISTANCES (ANGS.)
------------------------------

             H            H

 1 H    0.0000000     1.5830067 *
 2 H    1.5830067 *   0.0000000

* ... LESS THAN 3.000


NUCLEAR ENERGY = 0.3342861757
ELECTRONIC ENERGY = -1.0345801695
TOTAL ENERGY = -0.7002939939

------------------
MOLECULAR ORBITALS
------------------

                1         2
              0.3265    0.4821
               A1G       A2U
 1 H 1 S    0.638178   0.804614
 2 H 2 S    0.638178  -0.804614


-------------------------------
properties for the ROHF density
-------------------------------

-----------------
ENERGY COMPONENTS
-----------------

WAVEFUNCTION NORMALIZATION = 1.0000000000

ONE ELECTRON ENERGY = -2.4467660129
TWO ELECTRON ENERGY = 1.4121858433
NUCLEAR REPULSION ENERGY = 0.3342861757
------------------
TOTAL ENERGY = -0.7002939939

ELECTRON-ELECTRON POTENTIAL ENERGY = 1.4121858433
NUCLEUS-ELECTRON POTENTIAL ENERGY = -4.6946270843
NUCLEUS-NUCLEUS POTENTIAL ENERGY = 0.3342861757
------------------
TOTAL POTENTIAL ENERGY = -2.9481550653
TOTAL KINETIC ENERGY = 2.2478610714
VIRIAL RATIO (V/T) = 1.3115379339
 ---------------------------------------
MULLIKEN AND LOWDIN POPULATION ANALYSES
---------------------------------------

MULLIKEN ATOMIC POPULATION IN EACH MOLECULAR ORBITAL

          1          2
      2.000000   1.000000

 1    1.000000   0.500000
 2    1.000000   0.500000

ATOMIC SPIN POPULATION (ALPHA MINUS BETA)
ATOM MULL.POP. LOW.POP.
1 H 0.500000 0.500000
2 H 0.500000 0.500000

----- POPULATIONS IN EACH AO -----
MULLIKEN LOWDIN
1 H 1 S 1.50000 1.50000
2 H 2 S 1.50000 1.50000

----- MULLIKEN ATOMIC OVERLAP POPULATIONS -----
(OFF-DIAGONAL ELEMENTS NEED TO BE MULTIPLIED BY 2)

1 2

1 1.4619452
2 0.0380548 1.4619452

TOTAL MULLIKEN AND LOWDIN ATOMIC POPULATIONS
ATOM MULL.POP. CHARGE LOW.POP. CHARGE
1 H 1.500000 -0.500000 1.500000 -0.500000
2 H 1.500000 -0.500000 1.500000 -0.500000

-------------------------------
BOND ORDER AND VALENCE ANALYSIS BOND ORDER THRESHOLD=0.050
-------------------------------

                  BOND
ATOM PAIR   DIST  ORDER
   1 2     1.583  0.500

       TOTAL    BONDED   FREE
ATOM   VALENCE  VALENCE  VALENCE
 1 H    0.750    0.500    0.250
 2 H    0.750    0.500    0.250

ATOMIC SPIN DENSITY AT THE NUCLEUS (A.U.)
-----------------------------------------

1 H 1.0 0.3290157
2 H 1.0 0.3290157

---------------------
ELECTROSTATIC MOMENTS
---------------------

POINT 1 X Y Z (BOHR) CHARGE
0.000000 0.000000 0.000000 -1.00 (A.U.)
DX DY DZ /D/ (DEBYE)
0.000000 0.000000 0.000000 0.000000
...... END OF PROPERTY EVALUATION ......
 

d-aug-cc-pvqz (um die letzten 4 Funktionen reduziert, da sonst keine SCF-Konvergenz)

Input

!
! H2_1minus
!
$CONTRL SCFTYP=ROHF MULT=2 ICHARG=-1 RUNTYP=OPTIMIZE COORD=UNIQUE $END
$SYSTEM TIMLIM=100 MEMORY=10000000 $END
$GUESS GUESS=HUCKEL $END
$DATA
H2_1minus
DNH 2

H 1.0 0.000 0.000 0.500
S 3
1 82.64 0.2006D-02
2 12.41 0.15343D-01
3 2.824 0.75579D-01
S 1
1 0.7977 1.0
S 1
1 0.2581 1.0
S 1
1 0.08989 1.0
P 1
1 2.292 1.0
P 1
1 0.838 1.0
P 1
1 0.292 1.0
D 1
1 2.062 1.0
D 1
1 0.662 1.0
F 1
1 1.397 1.0
S 1
1 0.02363 1.0
P 1
1 0.0848 1.0
D 1
1 0.19 1.0
F 1
1 0.36 1.0

$END

Output

NSERCH= 5 ENERGY= -1.0865444

-----------------------
GRADIENT (HARTREE/BOHR)
-----------------------
ATOM ZNUC DE/DX DE/DY DE/DZ
--------------------------------------------------------------
1 H 1.0 0.0000000 0.0000000 0.0000102
2 H 1.0 0.0000000 0.0000000 -0.0000102

MAXIMUM GRADIENT = 0.0000102 RMS GRADIENT = 0.0000059
1 ***** EQUILIBRIUM GEOMETRY LOCATED *****

H2_1minus
COORDINATES OF SYMMETRY UNIQUE ATOMS (ANGS)
ATOM CHARGE X Y Z
------------------------------------------------------------
H 1.0 0.0000000000 0.0000000000 0.3699334277

COORDINATES OF ALL ATOMS ARE (ANGS)
ATOM CHARGE X Y Z
------------------------------------------------------------
H 1.0 0.0000000000 0.0000000000 -0.3699334277
H 1.0 0.0000000000 0.0000000000 0.3699334277

INTERNUCLEAR DISTANCES (ANGS.)
------------------------------

H H

 1 H    0.0000000    0.7398669 *
 2 H    0.7398669 *  0.0000000

Das ist ein bemerkenswerter Unterschied im Vergleich mit dem Minimalbasissatz
(R = 1.583)

NUCLEAR ENERGY = 0.7152330792
ELECTRONIC ENERGY = -1.8017774420
TOTAL ENERGY = -1.0865443627
Auch hier ist ein dramatischer Unterschied im Vergleich zum Minimalbasissatz
(TOTAL ENERGY = -0.7002939939)

------------------
MOLECULAR ORBITALS
------------------

1 2 3 4 5
-0.4474 0.1100 0.1201 0.2680 0.2968
AG B1U AG B1U B3U
1 H 1 S 0.073480 0.003825 0.002503 -0.019759 0.000000
2 H 1 S 0.179719 -0.398311 -0.107398 -1.268815 0.000000
3 H 1 S 0.260432 2.374462 -0.187034 7.057900 0.000000
4 H 1 S 0.084244 8.667511 1.574802 34.699735 0.000000
5 H 1 X 0.000000 0.000000 0.000000 0.000000 0.131652
6 H 1 Y 0.000000 0.000000 0.000000 0.000000 0.000000
7 H 1 Z 0.016698 -0.013928 -0.003943 -0.024687 0.000000
8 H 1 X 0.000000 0.000000 0.000000 0.000000 -0.574685
9 H 1 Y 0.000000 0.000000 0.000000 0.000000 0.000000
10 H 1 Z -0.036432 0.034342 0.025469 0.072031 0.000000
11 H 1 X 0.000000 0.000000 0.000000 0.000000 0.556900
12 H 1 Y 0.000000 0.000000 0.000000 0.000000 0.000000
13 H 1 Z 0.047968 0.143725 0.000541 0.737231 0.000000
14 H 1 XX 0.001092 -0.000135 -0.001845 -0.001277 0.000000
15 H 1 YY 0.001092 -0.000135 -0.001845 -0.001277 0.000000
16 H 1 ZZ 0.003317 0.001335 -0.003493 0.003678 0.000000
17 H 1 XY 0.000000 0.000000 0.000000 0.000000 0.000000
18 H 1 XZ 0.000000 0.000000 0.000000 0.000000 0.000995
19 H 1 YZ 0.000000 0.000000 0.000000 0.000000 0.000000
20 H 1 XX 0.003276 -0.079966 -0.068170 -0.248756 0.000000
21 H 1 YY 0.003276 -0.079966 -0.068170 -0.248756 0.000000
22 H 1 ZZ 0.005805 -0.162157 -0.066187 -0.482918 0.000000
23 H 1 XY 0.000000 0.000000 0.000000 0.000000 0.000000
24 H 1 XZ 0.000000 0.000000 0.000000 0.000000 -0.004724
25 H 1 YZ 0.000000 0.000000 0.000000 0.000000 0.000000
26 H XXX 0.000000 0.000000 0.000000 0.000000 0.164073
27 H YYY 0.000000 0.000000 0.000000 0.000000 0.000000
28 H ZZZ 0.016812 -0.018532 -0.015581 -0.037794 0.000000
29 H XXY 0.000000 0.000000 0.000000 0.000000 0.000000
30 H XXZ 0.006819 -0.006941 -0.003612 -0.013553 0.000000
31 H YYX 0.000000 0.000000 0.000000 0.000000 0.073376
32 H YYZ 0.006819 -0.006941 -0.003612 -0.013553 0.000000
33 H ZZX 0.000000 0.000000 0.000000 0.000000 0.076071
34 H ZZY 0.000000 0.000000 0.000000 0.000000 0.000000
35 H XYZ 0.000000 0.000000 0.000000 0.000000 0.000000
36 H 1 S 0.003373 5.993377 -0.872784 5.504886 0.000000
37 H 1 X 0.000000 0.000000 0.000000 0.000000 0.623390
38 H 1 Y 0.000000 0.000000 0.000000 0.000000 0.000000
39 H 1 Z -0.003762 2.018122 0.140850 8.001305 0.000000
40 H 1 XX 0.006997 -0.100189 -0.359372 -0.558870 0.000000
41 H 1 YY 0.006997 -0.100189 -0.359372 -0.558870 0.000000
42 H 1 ZZ -0.003445 0.182281 -0.359737 0.399811 0.000000
43 H 1 XY 0.000000 0.000000 0.000000 0.000000 0.000000
44 H 1 XZ 0.000000 0.000000 0.000000 0.000000 0.003242
45 H 1 YZ 0.000000 0.000000 0.000000 0.000000 0.000000
46 H XXX 0.000000 0.000000 0.000000 0.000000 -0.349099
47 H YYY 0.000000 0.000000 0.000000 0.000000 0.000000
48 H ZZZ -0.020343 0.332729 -0.008457 0.983847 0.000000
49 H XXY 0.000000 0.000000 0.000000 0.000000 0.000000
50 H XXZ -0.008148 0.156912 -0.007295 0.462068 0.000000
51 H YYX 0.000000 0.000000 0.000000 0.000000 -0.156122
52 H YYZ -0.008148 0.156912 -0.007295 0.462068 0.000000
53 H ZZX 0.000000 0.000000 0.000000 0.000000 -0.163334
54 H ZZY 0.000000 0.000000 0.000000 0.000000 0.000000
55 H XYZ 0.000000 0.000000 0.000000 0.000000 0.000000
56 H 2 S 0.073480 -0.003825 0.002503 0.019759 0.000000
57 H 2 S 0.179719 0.398311 -0.107398 1.268815 0.000000
58 H 2 S 0.260432 -2.374462 -0.187034 -7.057900 0.000000
59 H 2 S 0.084244 -8.667511 1.574802 -34.699735 0.000000
60 H 2 X 0.000000 0.000000 0.000000 0.000000 0.131652
61 H 2 Y 0.000000 0.000000 0.000000 0.000000 0.000000
62 H 2 Z -0.016698 -0.013928 0.003943 -0.024687 0.000000
63 H 2 X 0.000000 0.000000 0.000000 0.000000 -0.574685
64 H 2 Y 0.000000 0.000000 0.000000 0.000000 0.000000
65 H 2 Z 0.036432 0.034342 -0.025469 0.072031 0.000000
66 H 2 X 0.000000 0.000000 0.000000 0.000000 0.556900
67 H 2 Y 0.000000 0.000000 0.000000 0.000000 0.000000
68 H 2 Z -0.047968 0.143725 -0.000541 0.737231 0.000000
69 H 2 XX 0.001092 0.000135 -0.001845 0.001277 0.000000
70 H 2 YY 0.001092 0.000135 -0.001845 0.001277 0.000000
71 H 2 ZZ 0.003317 -0.001335 -0.003493 -0.003678 0.000000
72 H 2 XY 0.000000 0.000000 0.000000 0.000000 0.000000
73 H 2 XZ 0.000000 0.000000 0.000000 0.000000 -0.000995
74 H 2 YZ 0.000000 0.000000 0.000000 0.000000 0.000000
75 H 2 XX 0.003276 0.079966 -0.068170 0.248756 0.000000
76 H 2 YY 0.003276 0.079966 -0.068170 0.248756 0.000000
77 H 2 ZZ 0.005805 0.162157 -0.066187 0.482918 0.000000
78 H 2 XY 0.000000 0.000000 0.000000 0.000000 0.000000
79 H 2 XZ 0.000000 0.000000 0.000000 0.000000 0.004724
80 H 2 YZ 0.000000 0.000000 0.000000 0.000000 0.000000
81 H XXX 0.000000 0.000000 0.000000 0.000000 0.164073
82 H YYY 0.000000 0.000000 0.000000 0.000000 0.000000
83 H ZZZ -0.016812 -0.018532 0.015581 -0.037794 0.000000
84 H XXY 0.000000 0.000000 0.000000 0.000000 0.000000
85 H XXZ -0.006819 -0.006941 0.003612 -0.013553 0.000000
86 H YYX 0.000000 0.000000 0.000000 0.000000 0.073376
87 H YYZ -0.006819 -0.006941 0.003612 -0.013553 0.000000
88 H ZZX 0.000000 0.000000 0.000000 0.000000 0.076071
89 H ZZY 0.000000 0.000000 0.000000 0.000000 0.000000
90 H XYZ 0.000000 0.000000 0.000000 0.000000 0.000000
91 H 2 S 0.003373 -5.993377 -0.872784 -5.504886 0.000000
92 H 2 X 0.000000 0.000000 0.000000 0.000000 0.623390
93 H 2 Y 0.000000 0.000000 0.000000 0.000000 0.000000
94 H 2 Z 0.003762 2.018122 -0.140850 8.001305 0.000000
95 H 2 XX 0.006997 0.100189 -0.359372 0.558870 0.000000
96 H 2 YY 0.006997 0.100189 -0.359372 0.558870 0.000000
97 H 2 ZZ -0.003445 -0.182281 -0.359737 -0.399811 0.000000
98 H 2 XY 0.000000 0.000000 0.000000 0.000000 0.000000
99 H 2 XZ 0.000000 0.000000 0.000000 0.000000 -0.003242
100 H 2 YZ 0.000000 0.000000 0.000000 0.000000 0.000000
101 H XXX 0.000000 0.000000 0.000000 0.000000 -0.349099
102 H YYY 0.000000 0.000000 0.000000 0.000000 0.000000
103 H ZZZ 0.020343 0.332729 0.008457 0.983847 0.000000
104 H XXY 0.000000 0.000000 0.000000 0.000000 0.000000
105 H XXZ 0.008148 0.156912 0.007295 0.462068 0.000000
106 H YYX 0.000000 0.000000 0.000000 0.000000 -0.156122
107 H YYZ 0.008148 0.156912 0.007295 0.462068 0.000000
108 H ZZX 0.000000 0.000000 0.000000 0.000000 -0.163334
109 H ZZY 0.000000 0.000000 0.000000 0.000000 0.000000
110 H XYZ 0.000000 0.000000 0.000000 0.000000 0.000000
-------------------------------
properties for the ROHF density
-------------------------------

-----------------
ENERGY COMPONENTS
-----------------

WAVEFUNCTION NORMALIZATION = 1.0000000000

ONE ELECTRON ENERGY = -2.7502697818
TWO ELECTRON ENERGY = 0.9484923398
NUCLEAR REPULSION ENERGY = 0.7152330792
------------------
TOTAL ENERGY = -1.0865443627

ELECTRON-ELECTRON POTENTIAL ENERGY = 0.9484923398
NUCLEUS-ELECTRON POTENTIAL ENERGY = -3.9239174662
NUCLEUS-NUCLEUS POTENTIAL ENERGY = 0.7152330792
------------------
TOTAL POTENTIAL ENERGY = -2.2601920472
TOTAL KINETIC ENERGY = 1.1736476844
VIRIAL RATIO (V/T) = 1.9257840978

---------------------------------------
MULLIKEN AND LOWDIN POPULATION ANALYSES
---------------------------------------

MULLIKEN ATOMIC POPULATION IN EACH MOLECULAR ORBITAL

1 2

2.000000 1.000000

1 1.000000 0.500000
2 1.000000 0.500000

ATOMIC SPIN POPULATION (ALPHA MINUS BETA)
ATOM MULL.POP. LOW.POP.
1 H 0.500000 0.500000
2 H 0.500000 0.500000

----- POPULATIONS IN EACH AO -----
MULLIKEN LOWDIN
 1 H 1 S    0.06646 0.06695
 2 H 1 S    0.26203 0.12846
 3 H 1 S    0.65036 0.16822
 4 H 1 S    1.01112 0.10277
 5 H 1 X    0.00000 0.00000
 6 H 1 Y    0.00000 0.00000
 7 H 1 Z    0.00455 0.00110
 8 H 1 X    0.00000 0.00000
 9 H 1 Y    0.00000 0.00000
10 H 1 Z   -0.02097 0.00854
11 H 1 X    0.00000 0.00000
12 H 1 Y    0.00000 0.00000
13 H 1 Z    0.00546 0.01723
14 H 1 XX   0.00106 0.04052
15 H 1 YY   0.00106 0.04052
16 H 1 ZZ   0.00373 0.05494
17 H 1 XY   0.00000 0.00000
18 H 1 XZ   0.00000 0.00000
19 H 1 YZ   0.00000 0.00000
20 H 1 XX  -0.00024 0.05629
21 H 1 YY  -0.00024 0.05629
22 H 1 ZZ   0.00290 0.10483
23 H 1 XY   0.00000 0.00000
24 H 1 XZ   0.00000 0.00000
25 H 1 YZ   0.00000 0.00000
26 H XXX    0.00000 0.00000
27 H YYY    0.00000 0.00000
28 H ZZZ    0.00962 0.01101
29 H XXY    0.00000 0.00000
30 H XXZ    0.00226 0.00155
31 H YYX    0.00000 0.00000
32 H YYZ    0.00226 0.00155
33 H ZZX    0.00000 0.00000
34 H ZZY    0.00000 0.00000
35 H XYZ    0.00000 0.00000
36 H 1 S    0.63132 0.37546
37 H 1 X    0.00000 0.00000
38 H 1 Y    0.00000 0.00000
39 H 1 Z   -1.00668 0.14228
40 H 1 XX  -0.00196 0.02254
41 H 1 YY  -0.00196 0.02254
42 H 1 ZZ   0.00441 0.05258
43 H 1 XY   0.00000 0.00000
44 H 1 XZ   0.00000 0.00000
45 H 1 YZ   0.00000 0.00000
46 H XXX    0.00000 0.00000
47 H YYY    0.00000 0.00000
48 H ZZZ   -0.07691 0.01643
49 H XXY    0.00000 0.00000
50 H XXZ   -0.02480 0.00371
51 H YYX    0.00000 0.00000
52 H YYZ   -0.02480 0.00371
53 H ZZX    0.00000 0.00000
54 H ZZY    0.00000 0.00000
55 H XYZ    0.00000 0.00000
56 H 2 S    0.06646 0.06695
57 H 2 S    0.26203 0.12846
58 H 2 S    0.65036 0.16822
59 H 2 S    1.01112 0.10277
60 H 2 X    0.00000 0.00000
61 H 2 Y    0.00000 0.00000
62 H 2 Z    0.00455 0.00110
63 H 2 X    0.00000 0.00000
64 H 2 Y    0.00000 0.00000
65 H 2 Z   -0.02097 0.00854
66 H 2 X    0.00000 0.00000
67 H 2 Y    0.00000 0.00000
68 H 2 Z    0.00546 0.01723
69 H 2 XX   0.00106 0.04052
70 H 2 YY   0.00106 0.04052
71 H 2 ZZ   0.00373 0.05494
72 H 2 XY   0.00000 0.00000
73 H 2 XZ   0.00000 0.00000
74 H 2 YZ   0.00000 0.00000
75 H 2 XX  -0.00024 0.05629
76 H 2 YY  -0.00024 0.05629
77 H 2 ZZ   0.00290 0.10483
78 H 2 XY   0.00000 0.00000
79 H 2 XZ   0.00000 0.00000
80 H 2 YZ   0.00000 0.00000
81 H XXX    0.00000 0.00000
82 H YYY    0.00000 0.00000
83 H ZZZ    0.00962 0.01101
84 H XXY    0.00000 0.00000
85 H XXZ    0.00226 0.00155
86 H YYX    0.00000 0.00000
87 H YYZ    0.00226 0.00155
88 H ZZX    0.00000 0.00000
89 H ZZY    0.00000 0.00000
90 H XYZ    0.00000 0.00000
91 H 2 S    0.63132 0.37546
92 H 2 X    0.00000 0.00000
93 H 2 Y    0.00000 0.00000
94 H 2 Z   -1.00668 0.14228
95 H 2 XX  -0.00196 0.02254
96 H 2 YY  -0.00196 0.02254
97 H 2 ZZ   0.00441 0.05258
98 H 2 XY   0.00000 0.00000
99 H 2 XZ   0.00000 0.00000
100 H 2 YZ  0.00000 0.00000
101 H XXX   0.00000 0.00000
102 H YYY   0.00000 0.00000
103 H ZZZ  -0.07691 0.01643
104 H XXY   0.00000 0.00000
105 H XXZ  -0.02480 0.00371
106 H YYX   0.00000 0.00000
107 H YYZ  -0.02480 0.00371
108 H ZZX   0.00000 0.00000
109 H ZZY   0.00000 0.00000
110 H XYZ   0.00000 0.00000

----- MULLIKEN ATOMIC OVERLAP POPULATIONS -----
(OFF-DIAGONAL ELEMENTS NEED TO BE MULTIPLIED BY 2)

1 2

1 234.5698270
2 -233.0698270 234.5698270

TOTAL MULLIKEN AND LOWDIN ATOMIC POPULATIONS
ATOM MULL.POP. CHARGE LOW.POP. CHARGE
1 H 1.500000 -0.500000 1.500000 -0.500000
2 H 1.500000 -0.500000 1.500000 -0.500000

-------------------------------
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 0.740 -0.408

TOTAL BONDED FREE
ATOM VALENCE VALENCE VALENCE
1 H -0.158 -0.408 0.250
2 H -0.158 -0.408 0.250

ATOMIC SPIN DENSITY AT THE NUCLEUS (A.U.)
-----------------------------------------

1 H 1.0 0.0008452
2 H 1.0 0.0008452

---------------------
ELECTROSTATIC MOMENTS
---------------------

POINT 1 X Y Z (BOHR) CHARGE
0.000000 0.000000 0.000000 -1.00 (A.U.)
DX DY DZ /D/ (DEBYE)
0.000000 0.000000 0.000000 0.000000
...... END OF PROPERTY EVALUATION ......

Versucht man mit obigen Daten eine Geometrie-Optimierung mit TRUDGE (mit HINT) zu machen, kommt es nach 3 Optimierungsschritten zum Abbruch wegen fehlender SCF-Konvergenz.
 

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