|
fullerenes
|
|
README,
README.html,
c180.cart3d,
c180.cart3d.html,
c20.cart3d,
c20.cart3d.html,
c24.cart3d,
c24.cart3d.html,
c240.cart3d,
c240.cart3d.html,
c26.cart3d,
c26.cart3d.html,
c28.cart3d,
c28.cart3d.html,
c30.cart3d,
c30.cart3d.html,
c32.cart3d,
c32.cart3d.html,
c320.cart3d,
c320.cart3d.html,
c36.cart3d,
c36.cart3d.html,
c50.cart3d,
c50.cart3d.html,
c540.cart3d,
c540.cart3d.html,
c60-zmatrices,
c60-zmatrices.html,
c60.cart3d,
c60.cart3d.html,
c70am1.zmat,
c70am1.zmat.html,
c70cam.zmat,
c70cam.zmat.html,
c70readme.txt,
c70readme.txt.html,
c76.cart3d,
c76.cart3d.html,
c78a.cart3d,
c78a.cart3d.html,
c78b.cart3d,
c78b.cart3d.html,
c78c.cart3d,
c78c.cart3d.html,
c78d.cart3d,
c78d.cart3d.html,
c80.cart3d,
c80.cart3d.html,
credits,
credits.html
|
|
|
=======================
You can obtain coordinates at the web page of prof. Yoshida:
http://shachi.cochem2.tutkie.tut.ac.jp/Fuller/Fuller.html
======================
From chemistry-request@ccl.net Mon Oct 31 13:29:20 1994
Date: Mon, 31 Oct 1994 19:11:53 +0100
From: Frederick Bennett >bennett@ubaclu.unibas.ch<
Subject: CCL:C60 Z matrices summary
To: chemistry@ccl.net
Message-id: >bennett.1134014753B@ubaclu.unibas.ch<
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 (djh@ccl.net)
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 (elewars@alchemy.chem.utoronto.ca)
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 (JSMCM@jazz.ucc.uno.edu
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 (jstewart@fujitsu.com
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 : bennett@ubaclu.unibas.ch
======================================================
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From jkl@ccl.net Wed Dec 6 10:04:15 2000 -0500
Return-Path: >marketa@hamiltonian.chem.cornell.edu<
X-Sender: gertvh@huygens.rijnh.nl
Message-Id: >a05010400b653296be9ac@[192.42.124.250]<
Date: Wed, 6 Dec 2000 00:29:23 +0100
To: marketa@hamiltonian.chem.cornell.edu
From: Gert von Helden >gertvh@rijnh.nl<
Subject: Re: CCL:Z-matrix input for C60
Content-Type: text/plain; charset="us-ascii" ; format="flowed"
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 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
At 13:57 -0600 05-12-2000, marketa@hamiltonian.chem.cornell.edu wrote:
<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
<
--
*******************************************************
Dr. Gert von Helden
FOM Institute for Plasmaphysics Rijnhuizen
Edisonbaan 14, 3439 MN Nieuwegein, The Netherlands
http://www.rijnh.nl/
e-mail: gertvh@rijnh.nl
phone: (+31) 30 6096999, fax: (+31) 30 6031204
==============================================
From jkl@ccl.net Wed Dec 6 10:04:25 2000 -0500
Return-Path: >marketa@hamiltonian.chem.cornell.edu<
Date: Wed, 06 Dec 2000 09:48:27 +0900
From: "N. Dragoe" >tdragoe@m.ecc.u-tokyo.ac.jp<
Subject: Re: CCL:Z-matrix input for C60
To: marketa@hamiltonian.chem.cornell.edu
Message-id: >001d01c05f1e$3f6c65a0$5eaf0b85@chem.t.utokyo.ac.jp<
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
Cheers,
----- Original Message -----
From: >marketa@hamiltonian.chem.cornell.edu<
To: >chemistry@ccl.net<
Sent: Wednesday, 6 December 2000 4:57 AM
Subject: CCL:Z-matrix input for C60
<
< 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
<
<
=======================================
From jkl@ccl.net Wed Dec 6 10:04:35 2000 -0500
Date: Tue, 5 Dec 2000 17:03:12 -0800 (PST)
From: Roy Jensen >royj@UVic.CA<
To: >marketa@hamiltonian.chem.cornell.edu<
Subject: Re: CCL:Z-matrix input for C60
Message-ID: >Pine.A41.4.30.0012051701020.93624-100000@unix4.UVic.CA<
MIME-Version: 1.0
Content-Type: TEXT/PLAIN; charset=US-ASCII
Mareta
< 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.
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
--Link1--
%chk=test322
%nosave
%mem=2000000,4000000
#p rhf/sto-3g freq=numer test geom=check guess=read
Gaussian Test Job 322 (Part 2):
C60 Icosahedral, numerical freq
0 1
====================================
From jkl@ccl.net Wed Dec 6 10:04:40 2000 -0500
Return-Path: >marketa@hamiltonian.chem.cornell.edu<
Date: Tue, 5 Dec 2000 21:19:41 -0600 (CST)
From: Geoff Hutchison >hutchisn@chem.nwu.edu<
To: marketa@hamiltonian.chem.cornell.edu
Subject: Re: CCL:Z-matrix input for C60
Message-ID: >Pine.GSO.3.96.1001205211814.14264A-200000@mercury.chem.nwu.edu<
< 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.
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
===================================
From jkl@ccl.net Wed Dec 6 10:05:20 2000 -0500
Return-Path: >marketa@hamiltonian.chem.cornell.edu<
From: "Pascal Bonnet" >pascal@qorws1.uab.es<
Message-Id: >10012061124.ZM29478@qorws1.uab.es<
Date: Wed, 6 Dec 2000 11:24:38 -0800
To: marketa@hamiltonian.chem.cornell.edu
Subject: Re: CCL:Z-matrix input for C60
Hi,
I send you the input coordinate file of C60 as zmatrix format and
cartesian coordinate fomat.
You can obtain these coordinates at the web page of prof. Yoshida:
http://shachi.cochem2.tutkie.tut.ac.jp/Fuller/Fuller.html
I hope it helps....
PB
On Sep 25, 7:13am, marketa@hamiltonian.chem.cornell.edu wrote:
< Subject: CCL:Z-matrix input for C60
<
< 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
<
<
<
--
********************************************************************************
Pascal Bonnet pascal@qorws1.uab.es
Unitat Quimica Organica and Institut de Chimie Organique et Analytique
Facultat de Ciences UFR Sciences - UMR 6005
Universitat Autonoma de Barcelona Rue de Chartres - BP 6759
08193 Bellaterra (SPAIN) 45067 ORLEANS CEDEX 2 - France
Tel: 34935811266 Tel: 0238494577
Fax: 34935811265
********************************************************************************
C
C 1 r2
C 1 r3 2 a3
C 2 r4 1 a4 3 d4
C 4 r5 2 a5 1 d5
C 2 r6 1 a6 3 d6
C 6 r7 2 a7 1 d7
C 5 r8 4 a8 2 d8
C 3 r9 1 a9 2 d9
C 9 r10 3 a10 1 d10
C 9 r11 3 a11 1 d11
C 10 r12 9 a12 3 d12
C 6 r13 2 a13 1 d13
C 10 r14 9 a14 3 d14
C 14 r15 10 a15 9 d15
C 13 r16 6 a16 2 d16
C 11 r17 9 a17 3 d17
C 17 r18 11 a18 9 d18
C 17 r19 11 a19 9 d19
C 18 r20 17 a20 11 d20
C 14 r21 10 a21 9 d21
C 18 r22 17 a22 11 d22
C 22 r23 18 a23 17 d23
C 21 r24 14 a24 10 d24
C 19 r25 17 a25 11 d25
C 25 r26 19 a26 17 d26
C 25 r27 19 a27 17 d27
C 26 r28 25 a28 19 d28
C 22 r29 18 a29 17 d29
C 26 r30 25 a30 19 d30
C 30 r31 26 a31 25 d31
C 29 r32 22 a32 18 d32
C 4 r33 2 a33 1 d33
C 33 r34 4 a34 2 d34
C 33 r35 4 a35 2 d35
C 34 r36 33 a36 4 d36
C 36 r37 34 a37 33 d37
C 34 r38 33 a38 4 d38
C 38 r39 34 a39 33 d39
C 37 r40 36 a40 34 d40
C 32 r41 29 a41 22 d41
C 41 r42 32 a42 29 d42
C 42 r43 41 a43 32 d43
C 41 r44 32 a44 29 d44
C 24 r45 21 a45 14 d45
C 45 r46 24 a46 21 d46
C 46 r47 45 a47 24 d47
C 45 r48 24 a48 21 d48
C 16 r49 13 a49 6 d49
C 15 r50 14 a50 10 d50
C 50 r51 15 a51 14 d51
C 49 r52 16 a52 13 d52
C 8 r53 5 a53 4 d53
C 53 r54 8 a54 5 d54
C 54 r55 53 a55 8 d55
C 53 r56 8 a56 5 d56
C 43 r57 42 a57 41 d57
C 39 r58 38 a58 34 d58
C 58 r59 39 a59 38 d59
C 57 r60 43 a60 42 d60
X 2 r61 1 a61 3 d61
X 2 r62 1 a62 3 d62
X 1 r63 2 a63 3 d63
X 1 r64 2 a64 3 d64
X 3 r65 1 a65 2 d65
X 12 r66 10 a66 9 d66
X 13 r67 6 a67 2 d67
X 6 r68 2 a68 1 d68
X 8 r69 5 a69 4 d69
X 5 r70 4 a70 2 d70
X 4 r71 2 a71 1 d71
X 2 r72 1 a72 3 d72
X 35 r73 33 a73 4 d73
X 35 r74 33 a74 4 d74
X 33 r75 4 a75 2 d75
X 33 r76 4 a76 2 d76
X 34 r77 33 a77 4 d77
X 38 r78 34 a78 33 d78
X 39 r79 38 a79 34 d79
X 39 r80 38 a80 34 d80
X 40 r81 37 a81 36 d81
X 57 r82 43 a82 42 d82
X 58 r83 39 a83 38 d83
X 39 r84 38 a84 34 d84
X 59 r85 58 a85 39 d85
X 53 r86 8 a86 5 d86
X 54 r87 53 a87 8 d87
X 7 r88 6 a88 2 d88
X 59 r89 58 a89 39 d89
X 53 r90 8 a90 5 d90
X 56 r91 53 a91 8 d91
X 57 r92 43 a92 42 d92
X 44 r93 41 a93 32 d93
X 44 r94 41 a94 32 d94
X 42 r95 41 a95 32 d95
X 43 r96 42 a96 41 d96
X 34 r97 33 a97 4 d97
X 36 r98 34 a98 33 d98
X 26 r99 25 a99 19 d99
X 30 r100 26 a100 25 d100
X 30 r101 26 a101 25 d101
X 37 r102 36 a102 34 d102
X 37 r103 36 a103 34 d103
X 30 r104 26 a104 25 d104
X 31 r105 30 a105 26 d105
X 31 r106 30 a106 26 d106
X 32 r107 29 a107 22 d107
X 28 r108 26 a108 25 d108
X 26 r109 25 a109 19 d109
X 25 r110 19 a110 17 d110
X 35 r111 33 a111 4 d111
X 19 r112 17 a112 11 d112
X 11 r113 9 a113 3 d113
X 9 r114 3 a114 1 d114
X 20 r115 18 a115 17 d115
X 18 r116 17 a116 11 d116
X 18 r117 17 a117 11 d117
X 22 r118 18 a118 17 d118
X 28 r119 26 a119 25 d119
X 17 r120 11 a120 9 d120
X 19 r121 17 a121 11 d121
X 32 r122 29 a122 22 d122
X 47 r123 46 a123 45 d123
X 46 r124 45 a124 24 d124
X 23 r125 22 a125 18 d125
X 22 r126 18 a126 17 d126
X 23 r127 22 a127 18 d127
X 20 r128 18 a128 17 d128
X 24 r129 21 a129 14 d129
X 51 r130 50 a130 15 d130
X 45 r131 24 a131 21 d131
X 45 r132 24 a132 21 d132
X 48 r133 45 a133 24 d133
X 44 r134 41 a134 32 d134
X 48 r135 45 a135 24 d135
X 52 r136 49 a136 16 d136
X 54 r137 53 a137 8 d137
X 55 r138 54 a138 53 d138
X 16 r139 13 a139 6 d139
X 49 r140 16 a140 13 d140
X 49 r141 16 a141 13 d141
X 15 r142 14 a142 10 d142
X 16 r143 13 a143 6 d143
X 15 r144 14 a144 10 d144
X 21 r145 14 a145 10 d145
X 10 r146 9 a146 3 d146
X 51 r147 50 a147 15 d147
X 13 r148 6 a148 2 d148
X 10 r149 9 a149 3 d149
X 10 r150 9 a150 3 d150
Variables:
r2= 1.4530
r3= 1.3907
a3= 120.03
r4= 1.3902
a4= 120.00
d4= 0.05
r5= 1.4525
a5= 119.98
d5= 138.19
r6= 1.4530
a6= 108.00
d6= 142.62
r7= 1.3900
a7= 120.01
d7= 217.34
r8= 1.3896
a8= 120.03
d8= 0.03
r9= 2.4623
a9= 90.73
d9= 221.83
r10= 1.4538
a10= 89.29
d10= 359.97
r11= 1.3897
a11= 30.70
d11= 180.03
r12= 1.3904
a12= 119.97
d12= 359.95
r13= 1.4525
a13= 108.00
d13= 359.97
r14= 1.4525
a14= 107.99
d14= 142.64
r15= 1.3907
a15= 119.99
d15= 217.35
r16= 1.3905
a16= 119.98
d16= 217.36
r17= 2.4629
a17= 90.69
d17= 221.83
r18= 1.4521
a18= 89.26
d18= 0.03
r19= 1.3911
a19= 30.75
d19= 180.03
r20= 1.3895
a20= 120.04
d20= 359.94
r21= 1.4523
a21= 108.08
d21= 359.96
r22= 1.4536
a22= 108.01
d22= 142.63
r23= 1.3897
a23= 120.04
d23= 217.31
r24= 1.3897
a24= 120.06
d24= 217.41
r25= 2.4619
a25= 90.72
d25= 221.85
r26= 1.4523
a26= 89.30
d26= 359.96
r27= 1.3901
a27= 30.74
d27= 180.03
r28= 1.3898
a28= 120.02
d28= 359.97
r29= 1.4525
a29= 107.98
d29= 359.97
r30= 1.4537
a30= 108.04
d30= 142.66
r31= 1.3901
a31= 120.02
d31= 217.35
r32= 1.3906
a32= 119.98
d32= 217.38
r33= 1.4530
a33= 119.98
d33= 359.97
r34= 1.4527
a34= 107.97
d34= 142.66
r35= 1.3900
a35= 120.02
d35= 0.03
r36= 1.3907
a36= 119.99
d36= 217.38
r37= 1.4490
a37= 120.18
d37= 138.35
r38= 1.4526
a38= 108.01
d38= 359.95
r39= 1.3895
a39= 120.02
d39= 217.38
r40= 1.3903
a40= 119.87
d40= 359.85
r41= 2.3482
a41= 144.15
d41= 37.52
r42= 1.4519
a42= 72.11
d42= 116.43
r43= 1.3898
a43= 120.02
d43= 217.46
r44= 1.3907
a44= 143.91
d44= 359.73
r45= 2.3490
a45= 144.08
d45= 37.38
r46= 1.4525
a46= 72.05
d46= 116.56
r47= 1.3902
a47= 120.02
d47= 217.42
r48= 1.3900
a48= 143.98
d48= 359.95
r49= 2.3491
a49= 144.09
d49= 37.39
r50= 1.4525
a50= 120.02
d50= 138.24
r51= 1.3896
a51= 120.01
d51= 359.97
r52= 1.3900
a52= 143.97
d52= 359.95
r53= 2.3514
a53= 143.92
d53= 259.09
r54= 1.4534
a54= 71.97
d54= 116.61
r55= 1.3895
a55= 120.00
d55= 217.37
r56= 1.3901
a56= 144.06
d56= 0.10
r57= 1.4530
a57= 120.00
d57= 0.03
r58= 1.4471
a58= 120.20
d58= 138.24
r59= 1.3905
a59= 119.85
d59= 359.96
r60= 1.3900
a60= 120.00
d60= 359.94
r61= 0.7260
a61= 0.00
d61= 0.00
r62= 0.7260
a62= 107.97
d62= 142.65
r63= 0.6953
a63= 120.03
d63= 0.03
r64= 0.7264
a64= 108.05
d64= 217.35
r65= 0.7261
a65= 119.92
d65= 221.87
r66= 0.7260
a66= 119.86
d66= 138.19
r67= 0.7257
a67= 0.03
d67= 276.95
r68= 0.6946
a68= 120.05
d68= 217.35
r69= 0.7254
a69= 120.00
d69= 359.90
r70= 0.6942
a70= 120.04
d70= 0.05
r71= 0.7256
a71= 120.02
d71= 138.18
r72= 0.6948
a72= 119.96
d72= 0.03
r73= 0.7262
a73= 119.99
d73= 359.95
r74= 0.6950
a74= 0.00
d74= 0.00
r75= 0.6953
a75= 0.04
d75= 260.29
r76= 0.7261
a76= 107.96
d76= 142.59
r77= 0.7257
a77= 108.04
d77= 359.95
r78= 0.7261
a78= 107.98
d78= 0.06
r79= 0.6947
a79= 0.04
d79= 310.77
r80= 0.7269
a80= 119.86
d80= 359.81
r81= 0.7264
a81= 120.03
d81= 221.81
r82= 0.7262
a82= 0.03
d82= 221.85
r83= 0.7256
a83= 108.14
d83= 217.42
r84= 0.7204
a84= 120.20
d84= 138.29
r85= 0.6948
a85= 0.01
d85= 0.00
r86= 0.7268
a86= 36.08
d86= 296.74
r87= 0.7266
a87= 0.06
d87= 47.33
r88= 0.7267
a88= 119.99
d88= 138.17
r89= 0.7261
a89= 120.19
d89= 0.05
r90= 0.6948
a90= 144.00
d90= 0.14
r91= 0.7264
a91= 119.87
d91= 322.63
r92= 0.6950
a92= 120.00
d92= 359.94
r93= 0.7256
a93= 119.99
d93= 100.94
r94= 0.6953
a94= 0.04
d94= 232.78
r95= 0.7253
a95= 0.02
d95= 336.71
r96= 0.6947
a96= 0.06
d96= 162.06
r97= 0.6948
a97= 120.01
d97= 217.41
r98= 0.7260
a98= 119.94
d98= 359.77
r99= 0.7256
a99= 0.03
d99= 208.16
r100= 0.7265
a100= 0.03
d100= 193.30
r101= 0.7262
a101= 107.93
d101= 359.97
r102= 0.7230
a102= 0.06
d102= 310.96
r103= 0.6950
a103= 119.85
d103= 359.78
r104= 0.6948
a104= 119.96
d104= 217.39
r105= 0.7265
a105= 119.99
d105= 138.14
r106= 0.7269
a106= 120.04
d106= 0.10
r107= 0.6946
a107= 0.04
d107= 215.08
r108= 0.7261
a108= 120.00
d108= 138.08
r109= 0.6949
a109= 120.08
d109= 359.95
r110= 0.6948
a110= 30.72
d110= 179.90
r111= 0.7261
a111= 120.09
d111= 138.34
r112= 0.7261
a112= 119.97
d112= 221.85
r113= 0.7267
a113= 120.00
d113= 221.84
r114= 0.6947
a114= 30.69
d114= 179.91
r115= 0.7261
a115= 120.02
d115= 0.14
r116= 0.6948
a116= 120.02
d116= 359.97
r117= 0.7267
a117= 107.99
d117= 142.69
r118= 0.7262
a118= 107.98
d118= 359.97
r119= 0.7268
a119= 119.98
d119= 0.10
r120= 0.7260
a120= 89.26
d120= 0.03
r121= 0.6953
a121= 0.05
d121= 306.99
r122= 0.7259
a122= 120.05
d122= 359.90
r123= 0.7260
a123= 120.23
d123= 0.03
r124= 0.6948
a124= 120.05
d124= 217.42
r125= 0.7264
a125= 120.00
d125= 138.13
r126= 0.6947
a126= 120.01
d126= 217.38
r127= 0.7267
a127= 120.06
d127= 0.18
r128= 0.7267
a128= 119.98
d128= 138.08
r129= 0.6948
a129= 0.00
d129= 0.00
r130= 0.7261
a130= 119.99
d130= 359.97
r131= 0.7263
a131= 36.09
d131= 296.49
r132= 0.7262
a132= 72.05
d132= 116.56
r133= 0.6950
a133= 0.04
d133= 190.85
r134= 0.7262
a134= 119.98
d134= 322.71
r135= 0.7261
a135= 119.97
d135= 322.64
r136= 0.7266
a136= 120.07
d136= 322.82
r137= 0.6945
a137= 119.98
d137= 217.40
r138= 0.7254
a138= 120.07
d138= 359.90
r139= 0.7255
a139= 120.08
d139= 359.96
r140= 0.6947
a140= 143.94
d140= 359.94
r141= 0.7260
a141= 72.00
d141= 116.59
r142= 0.7259
a142= 120.05
d142= 138.20
r143= 0.7263
a143= 119.97
d143= 138.34
r144= 0.6950
a144= 0.02
d144= 0.00
r145= 0.7261
a145= 0.06
d145= 287.49
r146= 0.7258
a146= 108.00
d146= 142.64
r147= 0.6942
a147= 0.03
d147= 0.00
r148= 0.6948
a148= 120.03
d148= 217.36
r149= 0.7262
a149= 0.01
d149= 0.00
r150= 0.6951
a150= 119.93
d150= 359.97
=======================================================
60
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