Subject: C60 Z matrices summary

From: Frederick Bennett <[email-masked]>
Date: Mon, 31 Oct 1994 19:11:53 +0100

Dear to whom it may concern,
                              some time ago I posted a request for Z
matrices for C60 that observed the molecular point group of the species. I
am posting a summary for those who are interested and for the sake of
providing a compilation for the CCL archives the replies a listed below.

Regards

Frederick Bennett

===============================================================================

David Heisterberg ([email-masked])

    X70
    X71   X70   3.50
    X72   X70   3.50    X71    180.00
    X73   X70   3.50    X71     63.4349488229221   X72   0.00
    X77   X70   3.50    X71     63.4349488229221   X73  72.00
    X76   X70   3.50    X71     63.4349488229221   X73  144.00
    X75   X70   3.50    X71     63.4349488229221   X73 -144.00
    X74   X70   3.50    X71     63.4349488229221   X73  -72.00
    X78   X70   3.50    X71    116.565051177078    X73   36.00
    X79   X70   3.50    X71    116.565051177078    X73  108.00
    X80   X70   3.50    X71    116.565051177078    X73  180.00
    X82   X70   3.50    X71    116.565051177078    X73 -108.00
    X81   X70   3.50    X71    116.565051177078    X73  -36.00
    C2    X71   1.236   X70     80.00            X74    0.00
    C9    X71   1.236   X70     80.00            X74   72.00
    C18   X71   1.236   X70     80.00            X74  144.00
    C13   X71   1.236   X70     80.00            X74  -72.00
    C55   X71   1.236   X70     80.00            X74 -144.00
    C10   X72   1.236   X70     80.00            X79    0.00
    C34   X72   1.236   X70     80.00            X79   72.00
    C44   X72   1.236   X70     80.00            X79  144.00
    C6    X72   1.236   X70     80.00            X79  -72.00
    C29   X72   1.236   X70     80.00            X79 -144.00
    C3    X75   1.236   X70     80.00            X71    0.00
    C7    X75   1.236   X70     80.00            X71   72.00
    C22   X75   1.236   X70     80.00            X71  144.00
    C17   X75   1.236   X70     80.00            X71  -72.00
    C37   X75   1.236   X70     80.00            X71 -144.00
    C20   X76   1.236   X70     80.00            X71    0.00
    C19   X76   1.236   X70     80.00            X71   72.00
    C38   X76   1.236   X70     80.00            X71  144.00
    C57   X76   1.236   X70     80.00            X71  -72.00
    C59   X76   1.236   X70     80.00            X71 -144.00
    C56   X77   1.236   X70     80.00            X71    0.00
    C58   X77   1.236   X70     80.00            X71   72.00
    C28   X77   1.236   X70     80.00            X71  144.00
    C54   X77   1.236   X70     80.00            X71  -72.00
    C27   X77   1.236   X70     80.00            X71 -144.00
    C15   X73   1.236   X70     80.00            X71    0.00
    C53   X73   1.236   X70     80.00            X71   72.00
    C51   X73   1.236   X70     80.00            X71  144.00
    C16   X73   1.236   X70     80.00            X71  -72.00
    C49   X73   1.236   X70     80.00            X71 -144.00
    C8    X74   1.236   X70     80.00            X71    0.00
    C14   X74   1.236   X70     80.00            X71   72.00
    C47   X74   1.236   X70     80.00            X71  144.00
    C1    X74   1.236   X70     80.00            X71  -72.00
    C21   X74   1.236   X70     80.00            X71 -144.00
    C12   X78   1.236   X70     80.00            X72    0.00
    C30   X78   1.236   X70     80.00            X72   72.00
    C52   X78   1.236   X70     80.00            X72  144.00
    C5    X78   1.236   X70     80.00            X72  -72.00
    C25   X78   1.236   X70     80.00            X72 -144.00
    C4    X79   1.236   X70     80.00            X72    0.00
    C11   X79   1.236   X70     80.00            X72   72.00
    C26   X79   1.236   X70     80.00            X72  144.00
    C33   X79   1.236   X70     80.00            X72  -72.00
    C60   X79   1.236   X70     80.00            X72 -144.00
    C36   X80   1.236   X70     80.00            X72    0.00
    C35   X80   1.236   X70     80.00            X72   72.00
    C40   X80   1.236   X70     80.00            X72  144.00
    C42   X80   1.236   X70     80.00            X72  -72.00
    C39   X80   1.236   X70     80.00            X72 -144.00
    C43   X82   1.236   X70     80.00            X72    0.00
    C41   X82   1.236   X70     80.00            X72   72.00
    C24   X82   1.236   X70     80.00            X72  144.00
    C45   X82   1.236   X70     80.00            X72  -72.00
    C23   X82   1.236   X70     80.00            X72 -144.00
    C31   X81   1.236   X70     80.00            X72    0.00
    C46   X81   1.236   X70     80.00            X72   72.00
    C48   X81   1.236   X70     80.00            X72  144.00
    C32   X81   1.236   X70     80.00            X72  -72.00
    C50   X81   1.236   X70     80.00            X72 -144.00

========================================================================

E. Lewars ([email-masked])

1994 Sept 18

Frederick Bennett asked for a Z-matrix or some other info for the geometry
of C60.  Here are the Cartesians; they seem to have the exact correct symmetry.
It should be possible to use them to generate a Z-matrix, e.g. using MOPAC's
"0scf aigout noxyz" keywords. although I haven't tried this with C60.

60
Buckyball
C    3.451266498   0.685000000   0.000000000
C    3.451266498  -0.685000000   0.000000000
C   -3.451266498   0.685000000   0.000000000
C   -3.451266498  -0.685000000   0.000000000
C    0.685000000   0.000000000   3.451266498
C   -0.685000000   0.000000000   3.451266498
C    0.685000000   0.000000000  -3.451266498
C   -0.685000000   0.000000000  -3.451266498
C    0.000000000   3.451266498   0.685000000
C    0.000000000   3.451266498  -0.685000000
C    0.000000000  -3.451266498   0.685000000
C    0.000000000  -3.451266498  -0.685000000
C    3.003809890   1.409000000   1.171456608
C    3.003809890   1.409000000  -1.171456608
C    3.003809890  -1.409000000   1.171456608
C    3.003809890  -1.409000000  -1.171456608
C   -3.003809890   1.409000000   1.171456608
C   -3.003809890   1.409000000  -1.171456608
C   -3.003809890  -1.409000000   1.171456608
C   -3.003809890  -1.409000000  -1.171456608
C    1.409000000   1.171456608   3.003809890
C    1.409000000  -1.171456608   3.003809890
C   -1.409000000   1.171456608   3.003809890
C   -1.409000000  -1.171456608   3.003809890
C    1.409000000   1.171456608  -3.003809890
C    1.409000000  -1.171456608  -3.003809890
C   -1.409000000   1.171456608  -3.003809890
C   -1.409000000  -1.171456608  -3.003809890
C    1.171456608   3.003809890   1.409000000
C   -1.171456608   3.003809890   1.409000000
C    1.171456608   3.003809890  -1.409000000
C   -1.171456608   3.003809890  -1.409000000
C    1.171456608  -3.003809890   1.409000000
C   -1.171456608  -3.003809890   1.409000000
C    1.171456608  -3.003809890  -1.409000000
C   -1.171456608  -3.003809890  -1.409000000
C    2.580456608   0.724000000   2.279809890
C    2.580456608   0.724000000  -2.279809890
C    2.580456608  -0.724000000   2.279809890
C    2.580456608  -0.724000000  -2.279809890
C   -2.580456608   0.724000000   2.279809890
C   -2.580456608   0.724000000  -2.279809890
C   -2.580456608  -0.724000000   2.279809890
C   -2.580456608  -0.724000000  -2.279809890
C    0.724000000   2.279809890   2.580456608
C    0.724000000  -2.279809890   2.580456608
C   -0.724000000   2.279809890   2.580456608
C   -0.724000000  -2.279809890   2.580456608
C    0.724000000   2.279809890  -2.580456608
C    0.724000000  -2.279809890  -2.580456608
C   -0.724000000   2.279809890  -2.580456608
C   -0.724000000  -2.279809890  -2.580456608
C    2.279809890   2.580456608   0.724000000
C   -2.279809890   2.580456608   0.724000000
C    2.279809890   2.580456608  -0.724000000
C   -2.279809890   2.580456608  -0.724000000
C    2.279809890  -2.580456608   0.724000000
C   -2.279809890  -2.580456608   0.724000000
C    2.279809890  -2.580456608  -0.724000000
C   -2.279809890  -2.580456608  -0.724000000

===========================================================================
Jorge ([email-masked]

Here is a Z-matrix for C60 that I made some time
ago for G92. The problem that my copy of G92 can 
not handle the Ih symmetry and default to C1 (no 
symmetry). The exact value of the angle a is 
63.43494886  By truncating the value of the angle 
a to 63.43 you can force  G92 to use D5D symmetry
 
Note: you must fix the two angles a and w.
      you can optimized distances f and d only
      f is the distance from the center of the C60 to the
        center of any pentagon
      d is the distance fron the center of pentagon to any
        of its Carbons.

x1
x2 1 f
x3 1 f 2 a
x4 1 f 2 a 3 w
x5 1 f 2 a 4 w
x6 1 f 2 a 5 w
x7 1 f 2 a 6 w
x8 1 1.0 2 90.0 3 0.0
x9 1 f 8 90.0 2 180.0
x10 1 f 9 a 8 180.0
x11 1 f 9 a 10 w
x12 1 f 9 a 11 w
x13 1 f 9 a 12 w
x14 1 f 9 a 13 w
c1a x2 d x1 90.0 x8  0.0
c2a x2 d x1 90.0 c1a 72.0
c3a x2 d x1 90.0 c2a 72.0
c4a x2 d x1 90.0 c3a 72.0
c5a x2 d x1 90.0 c4a 72.0
c1b x3 d x1 90.0 x2  0.0
c2b x3 d x1 90.0 c1b 72.0
c3b x3 d x1 90.0 c2b 72.0
c4b x3 d x1 90.0 c3b 72.0
c5b x3 d x1 90.0 c4b 72.0
c1c x4 d x1 90.0 x2  0.0
c2c x4 d x1 90.0 c1c 72.0
c3c x4 d x1 90.0 c2c 72.0
c4c x4 d x1 90.0 c3c 72.0
c5c x4 d x1 90.0 c4c 72.0
c1d x5 d x1 90.0 x2  0.0
c2d x5 d x1 90.0 c1d 72.0
c3d x5 d x1 90.0 c2d 72.0
c4d x5 d x1 90.0 c3d 72.0
c5d x5 d x1 90.0 c4d 72.0
c1e x6 d x1 90.0 x2  0.0
c2e x6 d x1 90.0 c1e 72.0
c3e x6 d x1 90.0 c2e 72.0
c4e x6 d x1 90.0 c3e 72.0
c5e x6 d x1 90.0 c4e 72.0
c1f x7 d x1 90.0 x2  0.0
c2f x7 d x1 90.0 c1f 72.0
c3f x7 d x1 90.0 c2f 72.0
c4f x7 d x1 90.0 c3f 72.0
c5f x7 d x1 90.0 c4f 72.0
c1g x9 d x1 90.0 x8  180.0
c2g x9 d x1 90.0 c1g 72.0
c3g x9 d x1 90.0 c2g 72.0
c4g x9 d x1 90.0 c3g 72.0
c5g x9 d x1 90.0 c4g 72.0
c1h x10 d x1 90.0 x9  0.0
c2h x10 d x1 90.0 c1h 72.0
c3h x10 d x1 90.0 c2h 72.0
c4h x10 d x1 90.0 c3h 72.0
c5h x10 d x1 90.0 c4h 72.0
c1i x11 d x1 90.0 x9  0.0
c2i x11 d x1 90.0 c1i 72.0
c3i x11 d x1 90.0 c2i 72.0
c4i x11 d x1 90.0 c3i 72.0
c5i x11 d x1 90.0 c4i 72.0
c1j x12 d x1 90.0 x9  0.0
c2j x12 d x1 90.0 c1j 72.0
c3j x12 d x1 90.0 c2j 72.0
c4j x12 d x1 90.0 c3j 72.0
c5j x12 d x1 90.0 c4j 72.0
c1k x13 d x1 90.0 x9  0.0
c2k x13 d x1 90.0 c1k 72.0
c3k x13 d x1 90.0 c2k 72.0
c4k x13 d x1 90.0 c3k 72.0
c5k x13 d x1 90.0 c4k 72.0
c1l x14 d x1 90.0 x9  0.0
c2l x14 d x1 90.0 c1l 72.0
c3l x14 d x1 90.0 c2l 72.0
c4l x14 d x1 90.0 c3l 72.0
c5l x14 d x1 90.0 c4l 72.0

f=3.32182409
d=1.24427177

a=63.43[494886]   [truncation will force D5D symm] 
w=72.0

enjoy

Jorge

============================================================================

Dr. James Stewart  ([email-masked]

Here is a MOPAC Z-matrix for C60.  There are two unknowns, as
required by symmetry.

James J. P. Stewart

 XX    0.0000000  0      0.000000  0      0.000000  0    0    0    0
 XX    3.4932251  1      0.000000  0      0.000000  0    1    0    0
 XX    3.4932243  0    108.000000  0      0.000000  0    1    2    0
 XX    3.4932243  0    108.000000  0      0.000000  0    2    1    3
 XX    3.4932243  0    108.000000  0     63.434949  0    2    1    3
 XX    3.4932243  0    108.000000  0    -63.434949  0    1    2    3
 XX    3.4932243  0    108.000000  0    -63.434949  0    1    6    2
 XX    3.4932243  0    108.000000  0     63.434949  0    1    3    2
 XX    3.4932243  0    108.000000  0      0.000000  0    5    2    1
 XX    3.4932243  0    108.000000  0      0.000000  0    3    1    2
 XX    3.4932243  0    108.000000  0    -63.434949  0    3    1    2
 XX    3.4932243  0    108.000000  0     63.434949  0    4    2    1
  C    1.2398064  1     90.000000  0      0.000000  0    1   12    6      0.0000
  C    1.2398104  0     90.000000  0     72.000000  0    1   12   13      0.0000
  C    1.2398104  0     90.000000  0    144.000000  0    1   12   13      0.0000
  C    1.2398104  0     90.000000  0   -144.000000  0    1   12   13      0.0000
  C    1.2398104  0     90.000000  0    -72.000000  0    1   12   13      0.0000
  C    1.2398104  0     90.000000  0      0.000000  0    2   11    5      0.0000
  C    1.2398104  0     90.000000  0     72.000000  0    2   11   18      0.0000
  C    1.2398104  0     90.000000  0    144.000000  0    2   11   18      0.0000
  C    1.2398104  0     90.000000  0   -144.000000  0    2   11   18      0.0000
  C    1.2398104  0     90.000000  0    -72.000000  0    2   11   18      0.0000
  C    1.2398104  0     90.000000  0      0.000000  0    3    5    6      0.0000
  C    1.2398104  0     90.000000  0     72.000000  0    3    5   23      0.0000
  C    1.2398104  0     90.000000  0    144.000000  0    3    5   23      0.0000
  C    1.2398104  0     90.000000  0   -144.000000  0    3    5   23      0.0000
  C    1.2398104  0     90.000000  0    -72.000000  0    3    5   23      0.0000
  C    1.2398104  0     90.000000  0      0.000000  0    4    6    5      0.0000
  C    1.2398104  0     90.000000  0     72.000000  0    4    6   28      0.0000
  C    1.2398104  0     90.000000  0    144.000000  0    4    6   28      0.0000
  C    1.2398104  0     90.000000  0   -144.000000  0    4    6   28      0.0000
  C    1.2398104  0     90.000000  0    -72.000000  0    4    6   28      0.0000
  C    1.2398104  0     90.000000  0      0.000000  0    5    3    4      0.0000
  C    1.2398104  0     90.000000  0     72.000000  0    5    3   33      0.0000
  C    1.2398104  0     90.000000  0    144.000000  0    5    3   33      0.0000
  C    1.2398104  0     90.000000  0   -144.000000  0    5    3   33      0.0000
  C    1.2398104  0     90.000000  0    -72.000000  0    5    3   33      0.0000
  C    1.2398104  0     90.000000  0      0.000000  0    6    4    1      0.0000
  C    1.2398104  0     90.000000  0     72.000000  0    6    4   38      0.0000
  C    1.2398104  0     90.000000  0    144.000000  0    6    4   38      0.0000
  C    1.2398104  0     90.000000  0   -144.000000  0    6    4   38      0.0000
  C    1.2398104  0     90.000000  0    -72.000000  0    6    4   38      0.0000
  C    1.2398104  0     90.000000  0      0.000000  0    7    9    1      0.0000
  C    1.2398104  0     90.000000  0     72.000000  0    7    9   43      0.0000
  C    1.2398104  0     90.000000  0    144.000000  0    7    9   43      0.0000
  C    1.2398104  0     90.000000  0   -144.000000  0    7    9   43      0.0000
  C    1.2398104  0     90.000000  0    -72.000000  0    7    9   43      0.0000
  C    1.2398104  0     90.000000  0      0.000000  0    8   10    1      0.0000
  C    1.2398104  0     90.000000  0     72.000000  0    8   10   48      0.0000
  C    1.2398104  0     90.000000  0    144.000000  0    8   10   48      0.0000
  C    1.2398104  0     90.000000  0   -144.000000  0    8   10   48      0.0000
  C    1.2398104  0     90.000000  0    -72.000000  0    8   10   48      0.0000
  C    1.2398104  0     90.000000  0      0.000000  0    9    7    5      0.0000
  C    1.2398104  0     90.000000  0     72.000000  0    9    7   53      0.0000
  C    1.2398104  0     90.000000  0    144.000000  0    9    7   53      0.0000
  C    1.2398104  0     90.000000  0   -144.000000  0    9    7   53      0.0000
  C    1.2398104  0     90.000000  0    -72.000000  0    9    7   53      0.0000
  C    1.2398104  0     90.000000  0      0.000000  0   10    8   11      0.0000
  C    1.2398104  0     90.000000  0     72.000000  0   10    8   58      0.0000
  C    1.2398104  0     90.000000  0    144.000000  0   10    8   58      0.0000
  C    1.2398104  0     90.000000  0   -144.000000  0   10    8   58      0.0000
  C    1.2398104  0     90.000000  0    -72.000000  0   10    8   58      0.0000
  C    1.2398104  0     90.000000  0      0.000000  0   11    2    9      0.0000
  C    1.2398104  0     90.000000  0     72.000000  0   11    2   63      0.0000
  C    1.2398104  0     90.000000  0    144.000000  0   11    2   63      0.0000
  C    1.2398104  0     90.000000  0   -144.000000  0   11    2   63      0.0000
  C    1.2398104  0     90.000000  0    -72.000000  0   11    2   63      0.0000
  C    1.2398104  0     90.000000  0      0.000000  0   12    1    4      0.0000
  C    1.2398104  0     90.000000  0     72.000000  0   12    1   68      0.0000
  C    1.2398104  0     90.000000  0    144.000000  0   12    1   68      0.0000
  C    1.2398104  0     90.000000  0   -144.000000  0   12    1   68      0.0000
  C    1.2398104  0     90.000000  0    -72.000000  0   12    1   68      0.0000

======================================================
Papernet Address :  Frederick R. Bennett
                    Institute for Physical Chemistry
                    Klingelbergstrasse 80
                    CH-4056 Basel
                    Switzerland

Mouthnet Address :  [41]-(61)-267-3821

Internet Address :  [email-masked]

======================================================