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
******************************************************************