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Zuerst Hessian mit vermutetem Sattelpunkt (90° Verdrillung) berechnen
Input
!
! H2O2, twisted
!
$CONTRL SCFTYP=RHF MULT=1 RUNTYP=HESSIAN
COORD=ZMT $END
$SYSTEM TIMLIM=10 MEMORY=1000000 $END
$BASIS GBASIS=STO NGAUSS=6 $END
$GUESS GUESS=HUCKEL $END
$DATA
H2O2, twisted
C1
H
O 1 0.9966553
O 2 1.4017643 1 99.6600632
H 3 0.9966553 2 99.6600632 1 90.0000000
0
$END
Die oben eingegebenen Koordinaten (Abstände, Bindungswinkel) entstammen einer Geometrie-Optimierung der trans-Konfiguration (Diederwinkel 4-3-2-1 = 180°)
Aus dem damit erzeugten Punch-File $HESS übernehmen
Input
!
! H2O2, twisted
!
$CONTRL SCFTYP=RHF MULT=1 RUNTYP=SADPOINT
COORD=ZMT $END
$SYSTEM TIMLIM=10 MEMORY=1000000 $END
$BASIS GBASIS=STO NGAUSS=6 $END
$HESS HESS=READ $END
$STATPT NSTEP=100 $END
$GUESS GUESS=HUCKEL $END
$DATA
H2O2, twisted
C1
H
O 1 0.9966553
O 2 1.4017643 1 99.6600632
H 3 0.9966553 2 99.6600632 1 90.0000000 0
$END
$HESS
ENERGY IS -150.1868700374 E(NUC) IS 37.4672997302
1 1 1.22260593E-01-8.16070254E-02 7.68105803E-02-7.33477436E-02 3.42677202E-02
1 2-3.12139623E-02-4.81276294E-02 4.41706562E-02-4.47333650E-02-7.85219912E-04
bis
12 2
1.29290596E-02-8.95801876E-02-2.98600776E-01-2.99650638E-01 7.68105803E-02
12 3 2.90752071E-01 2.89652494E-01
$END
Output
NSERCH= 14 ENERGY= -150.1738488
-----------------------
GRADIENT (HARTREE/BOHR)
-----------------------
ATOM ZNUC DE/DX DE/DY DE/DZ
--------------------------------------------------------------
1 H 1.0 -0.0000158 0.0000069 -0.0000096
2 O 8.0 -0.0000352 -0.0000069 -0.0000070
3 O 8.0 0.0000353 -0.0000070 0.0000070
4 H 1.0 0.0000157 0.0000070 0.0000096
MAXIMUM GRADIENT = 0.0000353 RMS GRADIENT = 0.0000170
1 ***** SADDLE POINT LOCATED *****
H2O2, twisted
COORDINATES OF ALL ATOMS ARE (ANGS)
ATOM CHARGE X
Y
Z
------------------------------------------------------------
H 1.0 -0.8997273154 0.7889689922
-0.3262890714
O 8.0 -0.6608744808 -0.1765815149
-0.2397685571
O 8.0 0.6608745049 -0.1765815606
0.2397685663
H 1.0 0.8997272914
0.7889689997 0.3262890622
THE CURRENT FULLY SUBSTITUTED Z-MATRIX IS
H
O 1 0.9984109
O 2 1.4060499 1 104.7406805
H 3 0.9984109 2 104.7406732 1
-0.0152269 0
Sattelpunkt
entspricht der cis-Konfiguration
INTERNUCLEAR DISTANCES (ANGS.)
------------------------------
H O O H
1 H 0.0000000 0.9984109 *
1.9204654 * 1.9141304 *
2 O 0.9984109 * 0.0000000
1.4060499 * 1.9204653 *
3 O 1.9204654 * 1.4060499 *
0.0000000 0.9984109 *
4 H 1.9141304 * 1.9204653 *
0.9984109 * 0.0000000
* ... LESS THAN 3.000
NUCLEAR ENERGY = 37.2523849454
ELECTRONIC ENERGY = -187.4262337098
TOTAL ENERGY = -150.1738487643
---------------------------------------
MULLIKEN AND LOWDIN POPULATION ANALYSES
---------------------------------------
MULLIKEN ATOMIC POPULATION IN EACH MOLECULAR ORBITAL
1
2 3
4 5
2.000000 2.000000
2.000000 2.000000 2.000000
1 -0.000174 -0.000220 0.074230
0.147669 0.322769
2 1.000233 1.000161 0.925770
0.852331 0.677231
3 1.000114 1.000280 0.925770
0.852331 0.677231
4 -0.000174 -0.000220 0.074230
0.147669 0.322769
6
7 8
9
2.000000 2.000000
2.000000 2.000000
1 0.000000 0.000016 0.268926
0.000000
2 1.000000 0.999984 0.731074
1.000000
3 1.000000 0.999984 0.731074
1.000000
4 0.000000 0.000016 0.268926
0.000000
----- POPULATIONS IN EACH AO -----
MULLIKEN
LOWDIN
1 H 1 S 0.81322 0.86924
2 O 2 S 1.99894 1.99729
3 O 2 S 1.86081 1.76931
4 O 2 X 1.13134 1.15035
5 O 2 Y 1.31001 1.32562
6 O 2 Z 1.88568 1.88818
7 O 3 S 1.99894 1.99729
8 O 3 S 1.86081 1.76931
9 O 3 X 1.13134 1.15035
10 O 3 Y 1.31001 1.32562
11 O 3 Z 1.88568 1.88818
12 H 4 S 0.81322 0.86924
----- MULLIKEN ATOMIC OVERLAP POPULATIONS -----
(OFF-DIAGONAL ELEMENTS NEED TO BE MULTIPLIED BY 2)
1
2 3
4
1 0.6060374
2 0.2384269 7.7992925
3 -0.0177858 0.1668500 7.7992926
4 -0.0134622 -0.0177858 0.2384269
0.6060374
TOTAL MULLIKEN AND LOWDIN ATOMIC POPULATIONS
ATOM MULL.POP. CHARGE
LOW.POP. CHARGE
1 H 0.813216 0.186784
0.869241 0.130759
2 O 8.186784 -0.186784 8.130759
-0.130759
3 O 8.186784 -0.186784 8.130759
-0.130759
4 H 0.813216 0.186784
0.869241 0.130759
-------------------------------
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 0.998 0.949 2 3
1.406 0.972 3 4 0.998
0.949
TOTAL BONDED
FREE
ATOM VALENCE VALENCE VALENCE
1 H 0.965 0.965
0.000
2 O 1.937 1.937
0.000
3 O 1.937 1.937
0.000
4 H 0.965 0.965
0.000
---------------------
ELECTROSTATIC MOMENTS
---------------------
POINT 1 X
Y Z (BOHR)
CHARGE
0.000000 -0.225537 0.000000
0.00 (A.U.)
DX DY
DZ /D/ (DEBYE)
0.000000 2.782655 0.000000
2.782655
...... END OF PROPERTY EVALUATION ......
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