Subject: C60-isopropyl rotational barrier

From: Angela Kleinova <[email-masked]>
Date: Thu, 22 Sep 1994 08:09:02 +0200 (MET DST)

Dear netters,
 probably i'm blind, but i can't find error in this MOPAC input...
 (the total energies and heats of formations are wrong)
 thanX for any help ;-)

cat << END_OF_MOPAC_INPUT
 UHF AM1 ITRY=999 NOXYZ SCFCRT=0.001 DOUBLET HYPERFINE SYMMETRY BONDS PULAY +
 PL NOINTER
 C60-CH(CH3)2 RADICAL: GEOMETRY PARTIALLY OPTIMIZED FOR R-C ATOMS BY HYPERCHEM
 MOPAC7 BREAKS R-C BOND !!! ISOPROPYL GROUP IS SYMMETRIC TO PENTAGON. ROTATE !
 C     
 C   2.48994  0                                            1
 C   1.53918  0      72.05315   0                          1    2
 C   1.53928  0      71.98922   0        0.09087   0       2    1    3
 C   4.41948  0      83.85482   0     -138.43797   0       1    2    3
 C   1.54042  0      96.10179   0        0.08544   0       5    1    2
 C   1.53936  0      24.10731   0     -121.19206   0       5    1    2
 C   1.53902  0     108.04051   0      -21.62106   0       6    5    1
 C   1.54098  0     120.05704   0      120.95932   0       6    5    1
 C   1.54104  0     112.79691   0      126.26726   0       5    1    2
 C   1.53921  0     119.94681   0     -112.24012   0      10    5    1
 C   1.53917  0     119.90222   0       -0.16616   0       9    6    5
 C   1.54109  0     120.08505   0      142.75043   0       8    6    5
 C   1.54114  0     120.06167   0      -79.33024   0       7    5    1
 C   1.53899  0     119.98846   0     -138.30213   0      13    8    6
 C   1.53956  0     120.00037   0      138.39291   0      14    7    5
 C   1.54087  0     119.87103   0     -142.43404   0       3    1    2
 C   1.53902  0     119.98816   0      138.04360   0      17    3    1
 C   1.54133  0     119.95723   0      142.61772   0       4    2    1
 C   1.53931  0     119.89603   0     -138.01925   0      19    4    2
 C   2.66413  0     130.27125   0      119.11534   0      20   19    4
 C   1.53981  0      90.07151   0     -131.12871   0      21   20   19
 C   1.53922  0     107.90444   0      142.46791   0      22   21   20
 C   1.53904  0     139.12460   0      -12.66142   0      21   20   19
 C   1.53927  0     108.01013   0     -142.75457   0      12    9    6
 C   1.53947  0     107.96550   0      142.80718   0      11   10    5
 C   1.54077  0     119.86505   0      142.60890   0      25   12    9
 C   2.49131  0     144.03085   0     -100.70253   0      27   25   12
 C   1.54017  0     120.05224   0        0.18763   0      27   25   12
 C   1.53927  0     119.93465   0     -137.91183   0      27   25   12
 C   1.53895  0     107.98916   0     -142.62070   0      29   27   25
 C   1.53935  0     108.03196   0        0.24565   0      23   22   21
 C   1.53920  0      36.01737   0      179.71483   0       1    2    3
 C   1.54090  0     120.13601   0       -0.25435   0      30   27   25
 C   1.53914  0     119.90876   0      138.27933   0      34   30   27
 C   1.54132  0     120.06119   0     -142.55061   0      23   22   21
 C   1.53976  0     120.00811   0      138.37555   0      36   23   22
 C   1.53955  0     108.01504   0       -0.11265   0      26   11   10
 C   1.53988  0     107.98065   0        0.26269   0      25   12    9
 C   2.49014  0     144.11738   0       37.02607   0      17    3    1
 C   2.49018  0      71.99883   0      142.54154   0      20   19    4
 C   1.53894  0      72.05129   0       -0.05198   0      41   20   19
 C   1.53905  0      36.03821   0      -63.33057   0      40   17    3
 C   1.53923  0     108.03638   0       -0.24957   0      39   25   12
 C   1.53895  0     107.98845   0     -142.65164   0      16   14    7
 C   1.53915  0     120.02435   0        0.11906   0      36   23   22
 C   1.53946  0     108.01053   0        0.15078   0      38   26   11
 C   1.53912  0     120.05048   0        0.08157   0      14    7    5
 C   1.53963  0     108.09422   0     -142.57721   0      35   34   30
 C   1.53915  0     107.99821   0     -142.61663   0      37   36   23
 C   1.53923  0     119.94225   0        0.34985   0      34   30   27
 C   1.53969  0     108.00914   0      142.60962   0      15   13    8
 C   1.53912  0     120.03340   0       -0.05444   0      13    8    6
 C   1.53997  0     108.02015   0       -0.15395   0      50   37   36
 C   1.53993  0     108.04042   0       -0.16323   0      45   16   14
 C   1.53984  0     108.00408   0        0.15427   0      52   15   13
 C   1.53967  0     107.98495   0      142.43913   0      51   34   30
 C   1.53931  0     107.95129   0     -142.84649   0      18   17    3
 C   1.53960  0     108.05901   0      142.79431   0      20   19    4
 C   1.50509  0     107.97448   0        0.00000   0       8    6    5
 C   1.50001  0     103.17339   0     -115.73466  -1      60    8    6
 C   1.54104  0     109.00040   0      117.04235   0      61   60    8
 C   1.54099  0     108.99995   0       -2.95669   0      61   60    8
 H   0.99996  0     108.99706   0     -122.95690   0      61   60    8
 H   1.09000  0     108.99832   0       68.42071   0      63   61   60
 H   1.09000  0     109.93817   0      -51.00122   0      63   61   60
 H   1.09000  0     109.93340   0     -172.16441   0      63   61   60
 H   1.09000  0     109.00089   0       59.87355   0      62   61   60
 H   1.09000  0     109.93765   0      -59.54544   0      62   61   60
 H   1.09000  0     109.93666   0      179.29524   0      62   61   60

62  1  63
62  2  63
65  1  66, 67, 68, 69, 70
65  2  66, 67, 68, 69, 70
62  7  64
62 11  63
67  7  66
67 11  65
69  7  68
69 11  70

5 125
END_OF_MOPAC_INPUT
+-----------------------------------------------------------------------+
+ Dr. Angela Kleinova 							+
+ Polymer Institute							+
+ Slovak Academy of Sciences                 Tel: ++42 +7 378 2252	+
+ Dubravska cesta 9, 842 28 Bratislava       Fax: ++42 +7  821 685	+
+ Slovak Republic                         E-mail: [email-masked]	+
+ EUROPE                                                                +
+-----------------------------------------------------------------------+
    		       	           ,,,
                                  (o o)
+-----------------------------oOO--(_)--OOo-----------------------------+
+ And all this science I don't understand, it's just my work for 5 days +
+ a week ...
+-----------------------------------------------------------------------+