! EXAM25.
! Illustration of coordinate systems for geometry searches.
! Arbitrary molecule, chosen to illustrate ring, methyl on
! ring, methine H10, imino in ring, methylene in ring.
!
! H8 H9
! \|
! H7-C6 O1---O5 H13
! \ / \ /
! C2 C4
! / \ / \
! H10 N3 H12
! |
! H11
!
! The initial AM1 energy is -48.6594935, RMS=0.0200113
! final E final RMS #steps
! Cartesians -48.7022572 0.0000259 44
! dangling Z-mat the OO bond crashes on 1st step
! good Z-matrix -48.7022550 0.0000137 27
! deloc. coords. -48.7022538 0.0000249 23
! nat. internals -48.7022570 0.0000207 15
!
! Note that the delocalized coordinates have very easy
! input compared to the natural internals, and take many
! fewer steps to converge than Cartesian coordinates.
!
$contrl scftyp=rhf runtyp=optimize coord=zmt $end
$system timlim=1 $end
$statpt hess=guess nstep=100 nprt=-1 npun=-2 $end
$basis gbasis=am1 $end
$guess guess=huckel $end
$data
Illustration of coordinate systems
C1
O
C 1 rCOa
N 2 rCNa 1 aNCO
C 3 rCNb 2 aCNC 1 wCNCO
O 4 rCOb 3 aOCN 2 wOCNC
C 2 rCC 1 aCCO 5 wCCOO
H 6 rCH1 2 aHCC1 1 wHCCO1
H 6 rCH2 2 aHCC2 1 wHCCO2
H 6 rCH3 2 aHCC3 1 wHCCO3
H 2 rCHa 1 aHCOa 5 wHCOOa
H 3 rNH 2 aHNC 1 wHNCO
H 4 rCHb 5 aHCOb 1 wHCOOb
H 4 rCHc 5 aHCOc 1 wHCOOc
rCOa=1.43
rCNa=1.47
rCNb=1.47
rCOb=1.43
aNCO=106.0
aCNC=104.0
aOCN=106.0
wCNCO=30.0
wOCNC=-30.0
rCC=1.54
aCCO=110.0
wCCOO=-150.0
rCH1=1.09
rCH2=1.09
rCH3=1.09
aHCC1=109.0
aHCC2=109.0
aHCC3=109.0
wHCCO1=60.0
wHCCO2=-60.0
wHCCO3=180.0
rCHa=1.09
aHCOa=110.0
wHCOOa=100.0
rNH=1.01
aHNC=110.0
wHNCO=170.0
rCHb=1.09
rCHc=1.09
aHCOb=110.0
aHCOc=110.0
wHCOOb=150.0
wHCOOc=-100.0
$end
To use Cartesian coordinates:
--- $contrl nzvar=0 $end
To use conventional Z-matrix, with a dangling O-O bond:
--- $contrl nzvar=33 $end
To use well chosen internals, with all 5 ring bonds defined:
--- $contrl nzvar=33 $end
--- $zmat izmat(1)=1,1,2, 1,2,3, 1,3,4, 1,4,5, 1,5,1,
2,1,2,3, 2,5,4,3, 3,5,1,2,3, 3,1,5,4,3,
1,6,2, 2,6,2,1, 3,6,2,1,5,
1,6,7, 1,6,8, 1,6,9, 2,7,6,2, 2,8,6,2, 2,9,6,2,
3,7,6,2,1, 3,8,6,2,1, 3,9,6,2,1,
1,10,2, 2,10,2,1, 3,10,2,1,5,
1,11,3, 2,11,3,2, 3,11,3,2,1,
1,12,4, 2,12,4,5, 3,12,4,5,1,
1,13,4, 2,13,4,5, 3,13,4,5,1 $end
To use delocalized coordinates:
--- $contrl nzvar=33 $end
--- $zmat dlc=.true. auto=.true. $end
To use natural internal coordinates:
$contrl nzvar=44 $end
$zmat izmat(1)=1,1,2, 1,2,3, 1,3,4, 1,4,5, 1,5,1, ! ring !
2,5,1,2, 2,1,2,3, 2,2,3,4, 2,3,4,5, 2,4,5,1,
3,5,1,2,3, 3,1,2,3,4, 3,2,3,4,5, 3,3,4,5,1, 3,4,5,1,2,
1,2,6, 2,6,2,1, 2,6,2,3, 4,6,2,1,3, ! methyl C !
1,6,7, 1,6,8, 1,6,9, ! methyl Hs !
2,7,6,8, 2,8,6,9, 2,9,6,7, 2,9,6,2, 2,7,6,2,
2,8,6,2, 3,7,6,2,1,
1,10,2, 2,10,2,1, 2,10,2,3, 2,10,2,6, ! methine !
1,11,3, 2,11,3,2, 2,11,3,4, 4,11,3,2,4, ! imino !
1,12,4, 1,13,4, ! methylene !
2,12,4,13, 2,12,4,3, 2,13,4,3, 2,12,4,5, 2,13,4,5
ijS(1)=1,1, 2,2, 3,3, 4,4, 5,5, ! ring !
6,6, 7,6, 8,6, 9,6,10,6,
7,7, 8,7, 9,7,10,7,
11,8,12,8,13,8,14,8,15,8,
11,9,12,9, 14,9,15,9,
16,10, 17,11,18,11, 19,12, ! methyl C !
20,13, 21,14, 22,15, ! methyl Hs !
23,16, 24,16, 25,16, 26,16, 27,16, 28,16,
23,17, 24,17, 25,17,
24,18, 25,18,
26,19, 27,19, 28,19,
27,20, 28,20,
29,21,
30,22, 31,23,32,23,33,23,
32,24,33,24, ! methine !
34,25, 35,26,36,26, 37,27, ! imino !
38,28, 39,29, ! methylene !
40,30, 41,30, 42,30, 43,30, 44,30,
41,31, 42,31, 43,31, 44,31,
41,32, 42,32, 43,32, 44,32,
41,33, 42,33, 43,33, 44,33
Sij(1)=1.0, 1.0, 1.0, 1.0, 1.0, ! ring !
1.0, -0.8090, 0.3090, 0.3090, -0.8090,
-1.1180, 1.8090, -1.8090, 1.1180,
0.3090, -0.8090, 1.0, -0.8090, 0.3090,
-1.8090, 1.1180, -1.1180, 1.8090,
1.0, 1.0,-1.0, 1.0, ! methyl C !
1.0, 1.0, 1.0, ! methyl Hs !
1.0, 1.0, 1.0,-1.0,-1.0,-1.0,
2.0,-1.0,-1.0,
1.0,-1.0,
2.0,-1.0,-1.0,
1.0,-1.0,
1.0,
1.0, 2.0,-1.0,-1.0, 1.0,-1.0, ! methine !
1.0, 1.0,-1.0, 1.0, ! imino !
1.0, 1.0, ! methylene !
4.0, 1.0, 1.0, 1.0, 1.0,
1.0,-1.0, 1.0,-1.0,
1.0, 1.0,-1.0,-1.0,
1.0,-1.0,-1.0, 1.0 $end
Link to the log file of this example.
exam25 Log File
created on 6/20/2013