MaxIT Classic Bedienungsanleitung PDF herunterladen (Seite 9)

Punch file

Punch file depends on run-type. For optimization i.e. it contains for every optimization

step the coordinates and a $VEC group which is a kind of conclusion of “obital settings”.

$DATA

1st row is reserved for a comment

C1 0

O 8.0 0.0000000000 0.0000000000 0.0000000000

N21 3

[..]

-------------------- DATA FROM NSERCH= 0 --------------------

COORDINATES OF SYMMETRY UNIQUE ATOMS (ANGS)

ATOM CHARGE X Y Z

------------------------------------------------------------

O 8.0 0.0000000000 0.0000000000 0.0000000000

[..]

--- RHF ORBITALS --- GENERATED AT 11:25:23 LT 3-JUN-2007

1st row is reserved for a comment

E(RHF)= -75.4227358108, E(NUC)= 6.2515457668, 11 ITERS

$VEC

1 1 9.83125434E-01 9.17634027E-02 0.00000000E+00 2.29900845E-03

0.00000000E+00

1 2-2.83385141E-02 0.00000000E+00-3.28544768E-03 0.00000000E+00

7.16051563E-04

1 3 3.73491962E-03 7.16051563E-04 3.73491962E-03

[..]

Later we will see how important this $VEC group could be.

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MaxIT Classic Bedienungsanleitung Seite 9