Summary: C60 coordinates



 Hi,
 it turned out that many people are interested in getting the replies
 to my ccl quesiton
 > Hi,
 > I wonder if someone could provide me with a Z-matrix input
 > for buckminster-fullerene C60. I need my program to recognize
 > as much of the icosahedral symmetry as possible.
 >
 >                           Thank you,
 >                                 Marketa Munzarova
 So, here are the replies:
 Gert von Helden's sent me a very elegant Z-matrix input, based on building
 the pentagons and hexagons on C60 surface:
 ****************************************************************************
 Hi,
 G98 should recognize the full symmetry of C60 with the following
 z-matrix (note that
 two angles, instead of one dihedral, is used for atom 6):
 Hope that helps,   Gert
 -----------------------
 # AM1 opt
 C60
     0   1
 c
 c   1 r5
 c   2 r5  1 108.0
 c   3 r5  2 108.0  1 0.00
 c   4 r5  3 108.0  2 0.00
 c   5 r6  4 120.0  1 120.0 1
 c   6 r5  5 120.0  4 0.00
 c   7 r6  6 120.0  5 0.00
 c   8 r5  7 120.0  6 0.00
 c   9 r5  4 120.0  3 0.00
 c  10 r6  9 120.0  4 0.00
 c 11 r5 10 120.0  9 0.00
 c 12 r5  3 120.0  2 0.00
 c 13 r6 12 120.0  3 0.00
 c 14 r5 13 120.0  2 0.00
 c 15 r5  2 120.0  1 0.00
 c 16 r5 15 108.0 14 0.00
 c 17 r5 16 108.0 15 0.00
 c 18 r6 14 120.0 13 0.00
 c 19 r5 18 120.0 14 0.00
 c 20 r6 19 120.0 13 0.00
 c 21 r5 13 108.0 12 0.00
 c 22 r6 11 120.0 10 0.00
 c 23 r5 22 120.0 11 0.00
 c 10 r5 11 120.0 22 0.00
 c 11 r5 10 120.0  9 0.00
 c 12 r5  3 120.0  2 0.00
 c 13 r6 12 120.0  3 0.00
 c 14 r5 13 120.0  2 0.00
 c 15 r5  2 120.0  1 0.00
 c 16 r5 15 108.0 14 0.00
 c 17 r5 16 108.0 15 0.00
 c 18 r6 14 120.0 13 0.00
 c 19 r5 18 120.0 14 0.00
 c 20 r6 19 120.0 13 0.00
 c 21 r5 13 108.0 12 0.00
 c 22 r6 11 120.0 10 0.00
 c 23 r5 22 120.0 11 0.00
 c 10 r5 11 120.0 22 0.00
 c 8 r5  9 108.0  10 0.00
 c 26 r6  8 120.0  7 0.00
 c 27 r5 26 120.0  8 0.00
 c 28 r6 27 120.0 26 0.00
 c 29 r5  7 108.0  6 0.00
 c 30 r6 29 120.0 28 0.00
 c 31 r5 30 120.0 29 0.00
 c 32 r6 31 120.0 30 0.00
 c 33 r5 28 108.0 27 0.00
 c 34 r5 33 108.0 28 0.00
 c 35 r6 27 120.0 26 0.00
 c 36 r5 24 108.0 23 0.00
 c 37 r5 36 108.0 24 0.00
 c 38 r6 23 120.0 22 0.00
 c 39 r5 38 120.0 37 0.00
 c 40 r5 39 108.0 20 0.00
 c 41 r6 19 120.0 18 0.00
 c 42 r5 41 120.0 19 0.00
 c 43 r5 17 120.0 16 0.00
 c 44 r5 43 108.0 42 0.00
 c 45 r5 44 108.0 43 0.00
 c 46 r6 42 120.0 41 0.00
 c 47 r5 46 120.0 42 0.00
 c 48 r5 40 120.0 39 0.00
 c 49 r5 48 108.0 47 0.00
 c 50 r5 49 108.0 48 0.00
 c 51 r6 47 120.0 46 0.00
 c 52 r5 51 120.0 47 0.00
 c 53 r5 52 108.0 32 0.00
 c 54 r6 53 120.0 45 0.00
 c 55 r5 54 120.0 53 0.00
 c 56 r5 44 120.0 43 0.00
 c 57 r5 56 108.0 55 0.00
 c 58 r5 57 108.0 56 0.00
 c 59 r6 55 120.0 54 0.00
 r5 1.474
 r6 1.420
 ***********************************************************************************
 Another very nice Z-matrix input, definig the carbons with respect to the C60
 centre and a number of dummies, has been sent by Roy Jensen
 -----------------------------------------------------------------------------------
 Gaussian test jobs 322 and 333 have C60 in z-matrix format.
 I have copied 322 below if you do not have it.
 Roy Jensen
 -------------------
 %chk=test322
 %mem=2000000,4000000
 #p RHF/STO-3G test opt freq
 Gaussian Test Job 322 (Part 1):
 C60 Icosahedral
 0 1
 X
 X 1 1.
 X 1 1. 2 90.
 X 1 1. 2 90. 3 180.
 X 1 1. 3 C1  2   0.
 X 1 1. 3 C1  5  C2
 X 1 1. 3 C1  5  C3
 X 1 1. 3 C1  5 -C2
 X 1 1. 3 C1  5 -C3
 X 1 1. 4 C1  2 180.
 X 1 1. 4 C1 10  C2
 X 1 1. 4 C1 10  C3
 X 1 1. 4 C1 10 -C2
 X 1 1. 4 C1 10 -C3
 C 1 R 3 A 5 0.
 C 1 R 3 A 6 0.
 C 1 R 3 A 7 0.
 C 1 R 3 A 8 0.
 C 1 R 3 A 9 0.
 C 1 R 5 A 3 0.
 C 1 R 5 A 3 C2
 C 1 R 5 A 3 C3
 C 1 R 5 A 3 -C2
 C 1 R 5 A 3 -C3
 C 1 R 6 A 3 0.
 C 1 R 6 A 3 C2
 C 1 R 6 A 3 C3
 C 1 R 6 A 3 -C2
 C 1 R 6 A 3 -C3
 C 1 R 7 A 3 0.
 C 1 R 7 A 3 C2
 C 1 R 7 A 3 C3
 C 1 R 7 A 3 -C2
 C 1 R 7 A 3 -C3
 C 1 R 8 A 3 0.
 C 1 R 8 A 3 C2
 C 1 R 8 A 3 C3
 C 1 R 8 A 3 -C2
 C 1 R 8 A 3 -C3
 C 1 R 9 A 3 0.
 C 1 R 9 A 3 C2
 C 1 R 9 A 3 C3
 C 1 R 9 A 3 -C2
 C 1 R 9 A 3 -C3
 C 1 R 4 A 10 0.
 C 1 R 4 A 11 0.
 C 1 R 4 A 12 0.
 C 1 R 4 A 13 0.
 C 1 R 4 A 14 0.
 C 1 R 10 A 4 0.
 C 1 R 10 A 4 C2
 C 1 R 10 A 4 C3
 C 1 R 10 A 4 -C2
 C 1 R 10 A 4 -C3
 C 1 R 11 A 4 0.
 C 1 R 11 A 4 C2
 C 1 R 11 A 4 C3
 C 1 R 11 A 4 -C2
 C 1 R 11 A 4 -C3
 C 1 R 12 A 4 0.
 C 1 R 12 A 4 C2
 C 1 R 12 A 4 C3
 C 1 R 12 A 4 -C2
 C 1 R 12 A 4 -C3
 C 1 R 13 A 4 0.
 C 1 R 13 A 4 C2
 C 1 R 13 A 4 C3
 C 1 R 13 A 4 -C2
 C 1 R 13 A 4 -C3
 C 1 R 14 A 4 0.
 C 1 R 14 A 4 C2
 C 1 R 14 A 4 C3
 C 1 R 14 A 4 -C2
 C 1 R 14 A 4 -C3
      Variables:
 R 3.52429
 A 20.5346
      Constants:
 C1 63.434948823
 C2 72.0
 C3 144.0
 ********************************************************************************
 Several people sent me cartesian coordinates inputs, which can be converted
 to full Z-matrixes.
 Here are the cartesian coordinates from N. Dragoe, in G98 format:
 ********************************************************************************
 Hi,
 These are the coordinates for C60. I am not sure but I think you could
 transfer them into Z-matrix with Gaussian.
 --------
                         Standard orientation:
  ---------------------------------------------------------------------
  Center     Atomic     Atomic              Coordinates (Angstroms)
  Number     Number      Type              X           Y           Z
  ---------------------------------------------------------------------
     1          6             0        0.726656   -1.000157    3.300459
     2          6             0        1.175755    0.382026    3.300459
     3          6             0        1.410183   -1.940951    2.581756
     4          6             0        2.281725    0.741377    2.581756
     5          6             0        2.281725    1.977639    1.817704
     6          6             0        0.000000    1.236262    3.300459
     7          6             0        0.000000    2.399147    2.581756
     8          6             0        1.175755    2.781173    1.817704
     9          6             0       -0.683527   -2.941108    1.817704
    10          6             0       -1.410183   -1.940951    2.581756
    11          6             0        0.683527   -2.941108    1.817704
    12          6             0       -0.726656   -1.000157    3.300459
    13          6             0       -1.175755    0.382026    3.300459
    14          6             0       -2.585938   -1.558925    1.817704
    15          6             0       -3.008381   -0.258779    1.817704
    16          6             0       -2.281725    0.741377    2.581756
    17          6             0        0.726656   -3.399304   -0.581443
    18          6             0       -0.726656   -3.399304   -0.581443
    19          6             0        1.410183   -3.177213    0.581443
    20          6             0       -1.410183   -3.177213    0.581443
    21          6             0       -2.585938   -2.322977    0.581443
    22          6             0       -1.175755   -2.781173   -1.817704
    23          6             0       -2.281725   -1.977639   -1.817704
    24          6             0       -3.008381   -1.741534   -0.581443
    25          6             0        3.008381   -1.741534   -0.581443
    26          6             0        2.281725   -1.977639   -1.817704
    27          6             0        2.585938   -2.322977    0.581443
    28          6             0        1.175755   -2.781173   -1.817704
    29          6             0        0.000000   -2.399147   -2.581756
    30          6             0        2.281725   -0.741377   -2.581756
    31          6             0        1.175755   -0.382026   -3.300459
    32          6             0        0.000000   -1.236262   -3.300459
    33          6             0        3.008381   -0.258779    1.817704
    34          6             0        3.457479    0.359351    0.581443
    35          6             0        2.585938   -1.558925    1.817704
    36          6             0        3.457479   -0.359351   -0.581443
    37          6             0        3.008381    0.258779   -1.817704
    38          6             0        3.008381    1.741534    0.581443
    39          6             0        2.585938    2.322977   -0.581443
    40          6             0        2.585938    1.558925   -1.817704
    41          6             0       -0.726656    1.000157   -3.300459
    42          6             0        0.726656    1.000157   -3.300459
    43          6             0        1.410183    1.940951   -2.581756
    44          6             0       -1.410183    1.940951   -2.581756
    45          6             0       -3.008381    0.258779   -1.817704
    46          6             0       -2.281725   -0.741377   -2.581756
    47          6             0       -1.175755   -0.382026   -3.300459
    48          6             0       -2.585938    1.558925   -1.817704
    49          6             0       -3.008381    1.741534    0.581443
    50          6             0       -3.457479    0.359351    0.581443
    51          6             0       -3.457479   -0.359351   -0.581443
    52          6             0       -2.585938    2.322977   -0.581443
    53          6             0       -0.726656    3.399304    0.581443
    54          6             0       -1.175755    2.781173    1.817704
    55          6             0       -2.281725    1.977639    1.817704
    56          6             0       -1.410183    3.177213   -0.581443
    57          6             0        0.683527    2.941108   -1.817704
    58          6             0        1.410183    3.177213   -0.581443
    59          6             0        0.726656    3.399304    0.581443
    60          6             0       -0.683527    2.941108   -1.817704
 ******************************************************************************************
 James Stewart provided  me with cartesian coordinates in MOPAC format:
 ------------------------------------------------------------------------
 c60.MOP
   C    0.000000  0    0.000000  0    0.000000  0    0   0   0
   C    1.457458  1    0.000000  0    0.000000  0    1   0   0
   C    1.457489  1  107.999603  1    0.000000  0    2   1   0
   C    1.457474  1  107.999603  1    0.000000  1    3   2   1
   C    1.457443  1  108.001343  1    0.000000  1    1   2   3
   C    5.199631  1   90.000244  1   31.718307  1    1   2   3
   C    1.457489  1   35.998703  1  238.281448  1    6   1   2
   C    1.383911  1  119.999756  1  217.376038  1    4   3   2
   C    1.457474  1  120.001495  1    0.000000  1    8   4   3
   C    1.457458  1  108.001343  1    0.000000  1    6   7   8
   C    2.841415  1   59.999008  1  142.622208  1    1   2   3
   C    1.457474  1  144.000046  1  280.812653  1   11   1   2
   C    1.457458  1  107.999603  1   63.433105  1   12  11   1
   C    1.457489  1  107.999603  1    0.000000  1   13  12  11
   C    1.383926  1  120.001495  1  217.379532  1    2   1   5
   C    6.651367  1   77.666138  1   52.436615  1    1   2   3
   C    1.383926  1  120.001495  1  142.622208  1   10   6   7
   C    1.457489  1  120.001495  1  221.812057  1   17  10   6
   C    1.457489  1  107.999603  1  142.622208  1   18  17  10
   C    1.457474  1  107.999603  1  217.376038  1   16  17  10
   C    1.383926  1  119.999756  1  359.683517  1   16  17  10
   C    1.457474  1  119.999756  1  221.810303  1   21  16  17
   C    1.457489  1  107.999603  1  142.622208  1   22  21  16
   C    1.457504  1  107.999603  1    0.000000  1   23  22  21
   C    1.383926  1  119.999756  1  142.622208  1    6   7   8
   C    1.383942  1  119.998000  1  142.623962  1    1   2   3
   C    1.457489  1  119.999756  1  221.810303  1   26   1   2
   C    1.457489  1  107.999603  1  142.623962  1   27  26   1
   C    1.457504  1  107.999603  1    0.000000  1   28  27  26
   C    1.383926  1  119.999756  1  142.622208  1   11  12  13
   C    1.383911  1  119.999756  1  217.376038  1    3   2   1
   C    1.383896  1  119.999756  1  217.376038  1   14  13  12
   C    1.457489  1  119.998000  1    0.000000  1   32  14  13
   C    1.383911  1  119.999756  1    0.000000  1   18  17  10
   C    1.383926  1  119.998000  1    0.000000  1    9   8   4
   C    1.383926  1  119.999756  1  142.623962  1    5   1   2
   C    1.383926  1  119.999756  1  217.377792  1    7   6  10
   C    1.383911  1  119.999756  1  217.376038  1   24  23  22
   C    1.457489  1  119.999756  1    0.000000  1   38  24  23
   C    1.383881  1  119.999756  1    0.000000  1   27  26   1
   C    1.383926  1  120.001495  1  217.379532  1   23  22  21
   C    1.457474  1  119.999756  1    0.000000  1   41  23  22
   C    1.457474  1  107.999603  1  142.623962  1   42  41  23
   C    1.383865  1  119.999756  1  217.376038  1   28  27  26
   C    1.383881  1  120.001495  1    0.000000  1   39  38  24
   C    1.457474  1  119.999756  1    0.000000  1   41  23  22
   C    1.457474  1  107.999603  1  142.623962  1   42  41  23
   C    1.383865  1  119.999756  1  217.376038  1   28  27  26
   C    1.383881  1  120.001495  1    0.000000  1   39  38  24
   C    6.054962  1   60.000748  1  100.813156  1    1   2   3
   C    1.457474  1  107.999603  1  259.186844  1   46   1   2
   C    1.383896  1  119.999756  1  217.377792  1   19  18  17
   C    1.383881  1  120.001495  1    0.000000  1   33  32  14
   C    1.383896  1  120.001495  1  217.376038  1   13  12  11
   C    1.383911  1  119.999756  1  217.376038  1   43  42  41
   C    1.457489  1  119.998000  1    0.000000  1   51  43  42
   C    1.383926  1  119.999756  1  142.623962  1   46  47  48
   C    1.383911  1  120.001495  1  217.376038  1   12  11  15
   C    1.383911  1  120.001495  1  217.377792  1   29  28  27
   C    1.383926  1  119.999756  1  142.622208  1   20  16  17
   C    1.383911  1  119.998000  1  217.376038  1   47  46  50
   C    1.383896  1  120.001495  1    0.000000  1   52  51  43
   C    1.383926  1  119.999756  1    0.000000  1   42  41  23
   C    1.383911  1  119.999756  1    0.000000  1   22  21  16
 ***********************************************************************************
 Pascal Bonnet sent me both cartesian coordinates and their conversion to the
 full Z-matrix. Either can be obtained at the web page of prof. Yoshida:
     http://shachi.cochem2.tutkie.tut.ac.jp/Fuller/Fuller.html
 ***********************************************************************************
 Geoff Hutchison's reply included a full Z-matrix input:
 ***********************************************************************************
 As it happens, I had a BuckyBall Molfile, so I converted it to Gaussian
 Z-matrix for you. See the attached file.
 Cheers,
 -Geoff Hutchison
 Northwestern Chemistry
 ------------------------
  C
   C    1 r2
   C    2 r3    1 a3
   C    3 r4    2 a4    1 d4
   C    4 r5    3 a5    2 d5
   C    1 r6    2 a6    3 d6
   C    4 r7    3 a7    2 d7
   C    7 r8    4 a8    3 d8
   C    8 r9    7 a9    4 d9
   C    7 r10    4 a10    3 d10
   C    10 r11    7 a11    4 d11
   C    11 r12    10 a12    7 d12
   C    12 r13    11 a13    10 d13
   C    10 r14    7 a14    4 d14
   C    3 r15    2 a15    1 d15
   C    13 r16    12 a16    11 d16
   C    16 r17    13 a17    12 d17
   C    17 r18    16 a18    13 d18
   C    18 r19    17 a19    16 d19
   C    6 r20    1 a20    2 d20
   C    1 r21    2 a21    3 d21
   C    21 r22    1 a22    2 d22
   C    19 r23    18 a23    17 d23
   C    23 r24    19 a24    18 d24
   C    16 r25    13 a25    12 d25
   C    12 r26    11 a26    10 d26
   C    11 r27    10 a27    7 d27
   C    27 r28    11 a28    10 d28
   C    15 r29    3 a29    2 d29
   C    29 r30    15 a30    3 d30
   C    30 r31    29 a31    15 d31
   C    31 r32    30 a32    29 d32
   C    22 r33    21 a33    1 d33
   C    33 r34    22 a34    21 d34
   C    24 r35    23 a35    19 d35
   C    35 r36    24 a36    23 d36
   C    26 r37    12 a37    11 d37
   C    37 r38    26 a38    12 d38
   C    28 r39    27 a39    11 d39
   C    39 r40    28 a40    27 d40
   C    40 r41    39 a41    28 d41
   C    31 r42    30 a42    29 d42
   C    32 r43    31 a43    30 d43
   C    33 r44    22 a44    21 d44
   C    34 r45    33 a45    22 d45
   C    35 r46    24 a46    23 d46
   C    36 r47    35 a47    24 d47
   C    37 r48    26 a48    12 d48
   C    38 r49    37 a49    26 d49
   C    39 r50    28 a50    27 d50
   C    41 r51    40 a51    39 d51
   C    42 r52    31 a52    30 d52
   C    44 r53    33 a53    22 d53
   C    46 r54    35 a54    24 d54
   C    49 r55    38 a55    37 d55
   C    55 r56    49 a56    38 d56
   C    56 r57    55 a57    49 d57
   C    57 r58    56 a58    55 d58
   C    58 r59    57 a59    56 d59
   C    59 r60    58 a60    57 d60
 Variables:
 r2= 1.3802
 r3= 1.3706
 a3= 120.01
 r4= 1.3802
 a4= 120.00
 d4= 359.97
 r5= 1.3706
 a5= 119.99
 d5=   0.03
 r6= 1.3705
 a6= 119.99
 d6=   0.03
 r7= 1.3704
 a7= 119.96
 d7= 138.15
 r8= 1.3704
 a8= 107.98
 d8= 217.44
 r9= 1.3703
 a9= 108.02
 d9= 359.97
 r10= 1.3804
 a10= 120.07
 d10= 359.97
 r11= 1.3715
 a11= 120.11
 d11= 221.69
 r12= 1.3799
 a12= 119.87
 d12=   0.15
 r13= 1.3698
 a13= 120.05
 d13=   0.03
 r14= 1.3704
 a14= 119.97
 d14=   0.03
 r15= 1.3702
 a15= 108.01
 d15= 142.57
 r16= 1.3696
 a16= 108.08
 d16= 142.73
 r17= 1.3799
 a17= 120.04
 d17= 217.29
 r18= 1.3716
 a18= 119.89
 d18= 359.97
 r19= 1.3705
 a19= 108.04
 d19= 142.58
 r20= 1.3703
 a20= 107.99
 d20= 217.44
 r21= 1.3704
 a21= 119.97
 d21= 221.85
 r22= 1.3702
 a22= 107.97
 d22= 142.56
 r23= 1.3715
 a23= 108.02
 d23= 359.97
 r24= 1.3693
 a24= 107.83
 d24=   0.03
 r25= 1.3736
 a25= 108.08
 d25=   0.20
 r26= 1.3729
 a26= 120.09
 d26= 138.56
 r27= 1.3694
 a27= 107.85
 d27= 142.75
 r28= 1.3693
 a28= 108.26
 d28= 359.97
 r29= 1.3703
 a29= 107.97
 d29= 359.97
 r30= 1.3702
 a30= 108.04
 d30=   0.03
 r31= 1.3804
 a31= 119.93
 d31= 217.36
 r32= 1.3704
 a32= 119.98
 d32= 138.16
 r33= 1.3804
 a33= 120.00
 d33= 217.33
 r34= 1.3695
 a34= 120.01
 d34= 138.37
 r35= 1.3848
 a35= 120.01
 d35= 216.94
 r36= 1.3739
 a36= 119.83
 d36= 139.17
 r37= 1.3852
 a37= 119.80
 d37=   0.46
 r38= 1.3746
 a38= 120.08
 d38= 358.59
 r39= 1.3800
 a39= 120.21
 d39= 217.58
 r40= 1.3696
 a40= 120.04
 d40= 137.97
 r41= 1.3696
 a41= 108.10
 d41= 217.28
 r42= 1.3715
 a42= 120.10
 d42= 359.81
 r43= 1.3716
 a43= 108.03
 d43= 217.19
 r44= 1.3697
 a44= 120.08
 d44= 359.89
 r45= 1.3731
 a45= 108.06
 d45= 216.90
 r46= 1.3746
 a46= 119.80
 d46= 359.63
 r47= 1.3426
 a47= 108.01
 d47= 217.28
 r48= 1.3426
 a48= 119.25
 d48= 221.15
 r49= 1.3740
 a49= 108.98
 d49= 217.92
 r50= 1.3735
 a50= 120.08
 d50= 359.46
 r51= 1.3728
 a51= 108.06
 d51= 359.79
 r52= 1.3693
 a52= 107.86
 d52= 142.77
 r53= 1.3735
 a53= 108.09
 d53= 143.06
 r54= 1.3425
 a54= 108.13
 d54= 142.98
 r55= 1.3425
 a55= 108.04
 d55=   0.71
 r56= 1.4358
 a56= 120.29
 d56= 141.94
 r57= 1.3426
 a57= 120.10
 d57= 359.48
 r58= 1.3747
 a58= 108.15
 d58= 218.50
 r59= 1.3741
 a59= 108.98
 d59= 359.54
 r60= 1.3427
 a60= 108.02
 d60=   0.71
 ********************************************************************************************
 Finally, here is Marcel Swart's advice:
 -------------
 Try building it, save it in Cartesian coordinates and afterwards use
 Babel to do the conversion to Z-matrix.
 Marcel Swart
 ********************************************************************************************
 Many thanks to everybody who replied!
                                                     Marketa
 ******************************************************************
 Marketa L. Munzarova            e-mail:  mm335 |-at-| cornell.edu
 220 Baker Lab                    phone:   1-607-255-0597
 Cornell University
 Ithaca, New York, 14850-1301
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