deleted: PARAM/1igd.cart~
[unres.git] / PARAM / torsion_631Gdp.parm
1 3  *** Parameters derived by integrating MP2/6-31G** local energy surfaces ***
2 2 2 2 2 2 2 2 2 2 1 2 2 2 2 2 2 2 2 2 3
3  6 0 ************ G-G
4      1                    4.03053E-03       0.0
5      2                   -4.90330E-03       0.0
6      3                    2.70952E-01       0.0
7      4                   -7.20927E-02       0.0
8      5                   -3.66258E-03       0.0
9      6                   -6.34294E-03       0.0
10  6 0 ************ G-A
11      1                    1.27465E-02      -1.01763E-01
12      2                   -8.41985E-03       1.18716E-02
13      3                    2.50582E-01       3.30235E-02
14      4                   -1.02631E-01       1.46337E-01
15      5                    6.63161E-03       8.86275E-03
16      6                   -6.81049E-03       8.71641E-03
17 10 0 ************ G-P
18      1                   -1.14953E+00       1.29720E+00
19      2                   -1.08859E-03      -1.20321E-02
20      3                    4.04229E-01       2.92750E-01
21      4                   -2.41994E-01       5.38295E-02
22      5                    4.31804E-02      -6.56306E-02
23      6                    4.29080E-02       1.38685E-01
24      7                   -6.31286E-02      -2.65338E-02
25      8                    1.46743E-02      -3.26658E-03
26      9                   -1.33460E-02       3.01470E-02
27      0                   -1.11258E-02      -3.15723E-02
28  6 0 ************ A-G
29      1                    5.14830E-03       9.48478E-02
30      2                   -8.85552E-02       1.20661E-01
31      3                    2.65903E-01      -8.99192E-02
32      4                   -6.16552E-02      -6.07952E-02
33      5                    2.19209E-02      -3.09487E-02
34      6                   -1.58136E-02      -1.74252E-02
35  6 0 ************ A-A
36      1                    1.05084E+00      -1.83406E-03
37      2                    2.56198E-01       3.75825E-02
38      3                    2.97224E-01      -6.65886E-03
39      4                   -9.30144E-02       2.78499E-02
40      5                    2.69127E-02      -2.79813E-03
41      6                   -5.69348E-03      -5.76679E-03
42 10 0 ************ A-P
43      1                    1.97348E+00       3.61809E+00
44      2                    3.25172E-01       6.93324E-01
45      3                    7.44811E-01       2.28853E-01
46      4                   -1.11515E-02       4.21766E-01
47      5                   -1.09160E-01       4.09945E-02
48      6                    1.08618E-01       6.71048E-03
49      7                    1.21785E-02       9.37813E-02
50      8                   -2.77282E-02       2.84981E-02
51      9                    2.15879E-02       1.85528E-02
52      0                   -8.56980E-03       3.92482E-02
53 10 0 ************ P-G
54      1                    2.12359E-02       4.05506E-02
55      2                   -1.19424E-01       2.91087E-01
56      3                    3.81770E-01      -1.11839E-01
57      4                   -9.75339E-02      -7.60089E-02
58      5                   -5.00214E-02       3.42037E-02
59      6                    8.12296E-02       3.98713E-02
60      7                   -1.21613E-02      -4.57682E-02
61      8                    6.95870E-03       2.28245E-02
62      9                    2.02598E-02      -2.00100E-02
63      0                   -1.48685E-02      -1.09627E-02
64 10 0 ************ P-A
65      1                    1.40539E+00      -7.42879E-01
66      2                    9.21075E-02      -1.17205E-01
67      3                    4.49479E-01       3.82888E-02
68      4                    8.11975E-02      -3.35594E-02
69      5                   -9.88964E-03      -4.63759E-02
70      6                    8.58396E-02       4.22362E-02
71      7                    2.73049E-02      -5.43392E-02
72      8                   -4.18620E-03      -1.04889E-02
73      9                    1.06804E-02      -7.89066E-03
74      0                   -5.01879E-03      -1.20569E-02
75 10 0 ************ P-P
76      1                    4.23219E+00       1.42318E+00
77      2                    1.24967E+00      -2.32575E-01
78      3                    5.38690E-01      -4.25507E-01
79      4                    4.01096E-01      -6.42186E-01
80      5                    2.52852E-01      -2.32257E-01
81      6                   -3.06406E-02      -2.48617E-01
82      7                   -1.68086E-02      -1.55069E-01
83      8                   -9.68421E-02      -1.80718E-01
84      9                   -2.73541E-02      -1.36915E-01
85      0                   -6.08829E-02      -6.71426E-02