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Dissoziation von N2O4 zu 2 NO2

         

Input

!
! N2O4-Molekuel, IZMAT so geaendert, dass Kodierung Output entspricht
! CI fuer Dissoziation
!
$CONTRL SCFTYP=RHF MULT=1 RUNTYP=OPTIMIZE NZVAR=12 COORD=ZMT CITYP=GUGA $END
$SYSTEM TIMLIM=1000 MEMORY=5000000 $END
$ZMAT IZMAT(1)=1,2,1 1,3,2 1,4,1 1,5,1 1,6,2 2,3,2,1 2,4,1,2
2,5,1,2 2,6,2,1 3,4,1,2,3 3,5,1,2,3 3,6,2,1,4 $END
$BASIS GBASIS=STO NGAUSS=6 $END
$STATPT IFREEZ(1)=1 $END          N-N-Bindungsabstand wird beibehalten
$BASIS GBASIS=STO NGAUSS=6 $END
$GUGDM2 WSTATE(1)=1.0,0.0 $END
$CIDRT GROUP=D2H IEXCIT=2 NFZC=6 NDOC=17 NVAL=7 $END
$GUGDIA NSTATE=4 ITERMX=200 $END
$GUGDM IROOT=1 NFLGDM(1)=1 $END
$GUESS GUESS=MOREAD NORB=30 $END
$DATA
N2O4-Molekuel
DNH 2

N1
N2 1 1.800
O3 1 1.200 2 112.0
O4 2 1.200 1 112.0 3 180.0
O5 2 1.200 1 112.0 3 0.0
O6 1 1.200 2 112.0 4 0.0
$END

--- OPTIMIZED RHF MO-S --- GENERATED AT 10:44:57 LT 20-NOV-2002
E= -406.4086481981, E(NUC)= 233.8072019488
$VEC
1 1 0.00000000E+00 0.00000000E+00-2.91269082E-03 0.00000000E+00 0.00000000E+00
1 2 0.00000000E+00 0.00000000E+00 2.91269082E-03 0.00000000E+00 0.00000000E+00
1 3 4.98441998E-01 7.13388730E-03 1.53034714E-03 0.00000000E+00 8.03324348E-04
1 4  usw.

Output
--------------------
INTERNAL COORDINATES
--------------------

- - ATOMS - -                COORDINATE   COORDINATE
NO. TYPE       I J K L M N   (BOHR,RAD)   (ANG,DEG)
----------------------------------------------------------------
 1   STRETCH   2 1           3.4015068     1.8000000
 2   STRETCH   3 2           2.4102027     1.2754245
 3   STRETCH   4 1           2.4102027     1.2754245
 4   STRETCH   5 1           2.4102027     1.2754245
 5   STRETCH   6 2           2.4102027     1.2754245
 6   BEND      3 2 1         1.9821328   113.5678419
 7   BEND      4 1 2         1.9821328   113.5678419
 8   BEND      5 1 2         1.9821328   113.5678419
 9   BEND      6 2 1         1.9821328   113.5678419
10   TORSION   4 1 2 3       3.1415927   180.0000000
11   TORSION   5 1 2 3       0.0000000     0.0000000
12   TORSION   6 2 1 4       0.0000000     0.0000000

TOTAL ENERGY = -406.7964734224

TOTAL POTENTIAL ENERGY = -811.4180091274
TOTAL KINETIC ENERGY = 405.0226554987
VIRIAL RATIO (V/T) = 2.0033891885


N2O4-Minimum
--------------------
INTERNAL COORDINATES
--------------------

- - ATOMS - - COORDINATE COORDINATE
NO. TYPE I J K L M N (BOHR,RAD) (ANG,DEG)
----------------------------------------------------------------
 1  STRETCH  2 1      3.1660729    1.6754138
 2  STRETCH  3 2      2.4196561    1.2804270
 3  STRETCH  4 1      2.4196561    1.2804270
 4  STRETCH  5 1      2.4196561    1.2804270
 5  STRETCH  6 2      2.4196561    1.2804270
 6  BEND     3 2 1    1.9881540  113.9128334
 7  BEND     4 1 2    1.9881540  113.9128334
 8  BEND     5 1 2    1.9881540  113.9128334
 9  BEND     6 2 1    1.9881540  113.9128334
10  TORSION  4 1 2 3  3.1415927  180.0000000
11  TORSION  5 1 2 3  0.0000000    0.0000000
12  TORSION  6 2 1 4  0.0000000    0.0000000

TOTAL ENERGY = -406.7997358726

TOTAL POTENTIAL ENERGY = -812.1829587874
TOTAL KINETIC ENERGY = 405.3832229148
VIRIAL RATIO (V/T) = 2.0034942565

RN-N = 500 pm
--------------------
INTERNAL COORDINATES
--------------------

- - ATOMS - -             COORDINATE  COORDINATE
NO. TYPE      I J K L M N (BOHR,RAD)   (ANG,DEG)
----------------------------------------------------------------
 1  STRETCH   2 1         9.4486299    5.0000000
 2  STRETCH   3 2         2.4042340    1.2722659
 3  STRETCH   4 1         2.4042340    1.2722659
 4  STRETCH   5 1         2.4042340    1.2722659
 5  STRETCH   6 2         2.4042340    1.2722659
 6  BEND      3 2 1       2.0160595  115.5116999
 7  BEND      4 1 2       2.0160595  115.5116999
 8  BEND      5 1 2       2.0160595  115.5116999
 9  BEND      6 2 1       2.0160595  115.5116999
10  TORSION   4 1 2 3     3.1415927  180.0000000
11  TORSION   5 1 2 3     0.0000000    0.0000000
12  TORSION   6 2 1 4     0.0000000    0.0000000

TOTAL ENERGY = -406.6961237830
TOTAL POTENTIAL ENERGY = -812.0913578370
TOTAL KINETIC ENERGY = 405.3952340539
VIRIAL RATIO (V/T) = 2.0032089418

Zum Vergleich: NO2
Total energy 2x: -406.9076
RN-O: 1.30 A
AONO: 126.1

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