1 3 *** Parameters derived by integrating MP2/6-31G** local energy surfaces ***
2 1 1 1 1 1 1 1 1 1 0 1 1 1 1 1 1 1 1 1 2
4 1 -1.02141E+00 -1.21787E+00
5 2 2.66194E-03 1.01052E-02
6 3 1.41880E-02 -1.29145E-02
7 4 -5.54912E-02 -1.54449E-02
8 5 2.72669E-02 4.68748E-02
9 6 7.92569E-03 -3.12502E-02
11 1 9.97046E-02 2.66476E-01
12 2 -1.69687E-02 -4.91316E-02
13 3 2.50219E-01 -6.24989E-02
14 4 -1.52445E-01 -1.24202E-01
15 5 -9.21242E-03 -9.52846E-04
16 6 6.34622E-03 -4.58307E-03
18 1 5.82776E-02 8.29421E-03
19 2 1.17968E-02 -6.32277E-03
20 3 3.64005E-01 1.64751E-02
21 4 -1.43911E-01 5.05281E-04
22 5 -5.30277E-02 -7.79971E-04
23 6 1.94629E-02 2.41670E-03
25 1 5.77599E-02 -2.82304E-01
26 2 -2.09639E-02 4.90595E-02
27 3 2.50483E-01 6.50655E-02
28 4 -1.48647E-01 1.30048E-01
29 5 -5.22649E-03 -1.28325E-03
30 6 6.35252E-03 5.08303E-03
32 1 -1.01829E+00 1.21991E+00
33 2 -4.01792E-03 -8.94259E-03
34 3 1.87908E-02 5.17077E-03
35 4 -5.12543E-02 2.52599E-02
36 5 1.49226E-02 -4.89988E-02
37 6 1.82458E-02 2.04167E-02
38 6 0 ** L-Ala-D-Pro-reg
39 1 -3.67336E+00 1.98471E+00
40 2 -6.26727E-01 -8.14864E-02
41 3 2.43704E-02 -1.02431E+00
42 4 3.16312E-01 1.87132E-01
43 5 2.66420E-01 1.43927E-01
44 6 -2.65977E-01 5.94169E-02
45 6 0 ** L-Ala-D-Ala-reg
46 1 -7.75462E-01 4.16758E-01
47 2 2.23510E-02 6.78839E-02
48 3 2.54868E-01 -8.31567E-02
49 4 -7.10523E-02 -1.74577E-01
50 5 3.33282E-02 3.98392E-02
51 6 1.56054E-04 -1.41661E-02
53 1 -9.76097E-03 1.88109E-01
54 2 -1.36284E-01 9.92319E-02
55 3 3.47693E-01 -1.60254E-02
56 4 -8.42223E-02 -1.02985E-01
57 5 3.92826E-02 -5.47651E-02
58 6 -3.83473E-02 -1.30001E-02
59 6 0 ** L-Ala-L-Ala-reg
60 1 9.50994E-01 6.90587E-02
61 2 1.58320E-01 1.90589E-02
62 3 2.46886E-01 7.70903E-02
63 4 -1.29593E-01 -1.47222E-02
64 5 -8.62477E-03 -9.61802E-03
65 6 -1.25931E-02 -2.91656E-03
66 6 0 ** L-Ala-L-Pro-reg
67 1 2.58989E+00 3.26816E+00
68 2 6.06044E-01 -1.39461E-01
69 3 8.98937E-01 -4.87358E-01
70 4 3.52383E-01 -4.97235E-02
71 5 -1.10668E-01 -2.92203E-01
72 6 9.38381E-02 -2.66500E-01
73 6 0 ** L-Pro-D-Pro-reg
74 1 -3.40143E+00 -3.68917E+00
75 2 -1.79356E+00 1.27378E+00
76 3 1.52538E+00 1.51128E-01
77 4 -1.16399E-01 -9.80625E-01
78 5 -5.43709E-01 4.32254E-01
79 6 3.39955E-01 1.28204E-01
80 6 0 ** L-Pro-D-Ala-reg
81 1 -7.91570E-01 1.00745E+00
82 2 2.89816E-03 -1.42421E-01
83 3 2.00092E-01 -1.46860E-01
84 4 4.75906E-02 1.23842E-01
85 5 -2.88990E-02 -2.23460E-02
86 6 8.92327E-03 -2.80002E-02
88 1 1.35119E-01 2.20125E-01
89 2 -8.73225E-02 2.41431E-01
90 3 2.39583E-01 -2.67706E-02
91 4 -3.16666E-03 -3.10330E-02
92 5 1.70093E-02 4.40414E-02
93 6 2.96664E-02 -3.12498E-02
94 6 0 ** L-Pro-L-Ala-reg
95 1 1.16715E+00 -4.62972E-01
96 2 1.24597E-02 -9.78932E-02
97 3 2.45124E-01 7.06736E-02
98 4 1.39492E-01 -8.17669E-02
99 5 1.79985E-02 -5.08437E-02
100 6 1.77828E-02 -5.16668E-03
101 6 0 ** L-Pro-L-Pro-reg
102 1 4.18257E+00 -2.68786E+00
103 2 2.08368E+00 -5.31464E-01
104 3 8.87399E-01 -1.16362E+00
105 4 5.86771E-01 -7.55998E-01
106 5 2.05355E-01 -6.41354E-01
107 6 1.89130E-02 -3.44351E-01
109 1 -9.88019E-01 -1.24293E+00
110 2 1.06829E-03 1.15125E-02
111 3 1.51330E-02 -1.27370E-02
112 4 -5.26614E-02 -1.97750E-02
113 5 1.90733E-02 4.80206E-02
114 6 1.23388E-02 -2.84168E-02
116 1 -1.19355E-01 3.21472E-01
117 2 -3.40228E-02 -1.22702E-02
118 3 -5.22500E-02 -4.87023E-02
119 4 -4.89546E-02 -9.95207E-02
120 5 -1.26543E-02 -3.90280E-03
121 6 8.00385E-03 -7.66649E-03
123 1 -2.72873E-01 1.92514E-02
124 2 1.59482E-02 -1.54377E-03
125 3 5.12966E-02 5.44649E-04
126 4 -1.43233E-02 7.93858E-04
127 5 -7.68502E-03 2.96807E-04
128 6 4.13498E-03 -2.50017E-04
130 1 -1.62300E-01 -3.00444E-01
131 2 -3.27052E-02 1.25090E-02
132 3 -5.16865E-02 4.65583E-02
133 4 -4.21919E-02 1.01036E-01
134 5 -1.25003E-02 1.63615E-03
135 6 8.47480E-03 7.49981E-03
137 1 -9.84436E-01 1.24474E+00
138 2 -5.89634E-03 -9.85506E-03
139 3 1.96052E-02 4.36965E-03
140 4 -4.77928E-02 2.99507E-02
141 5 5.92052E-03 -4.98289E-02
142 6 2.29989E-02 1.65834E-02
143 6 0 ** L-Ala-D-Pro-pir
144 1 -3.75503E+00 1.67380E+00
145 2 -4.25199E-01 -1.88312E-01
146 3 2.04193E-01 -8.44985E-01
147 4 1.54369E-01 3.25624E-01
148 5 1.35303E-01 7.96724E-02
149 6 -2.05630E-01 -8.90834E-02
150 6 0 ** L-Ala-D-Ala-pir
151 1 -1.09092E+00 -2.51392E-01
152 2 9.04271E-02 1.42502E-01
153 3 -4.22013E-02 -3.69531E-02
154 4 8.48879E-02 -1.03202E-01
155 5 -2.11960E-02 1.97613E-03
156 6 2.39711E-02 -6.83329E-03
158 1 -2.08211E-01 -7.62821E-01
159 2 -1.01123E-01 3.10682E-02
160 3 7.14650E-02 1.80649E-02
161 4 -8.01895E-04 -3.54351E-02
162 5 3.05095E-04 -1.70834E-02
163 6 -5.67702E-03 -2.50185E-04
164 6 0 ** L-Ala-L-Ala-pir
165 1 8.87244E-01 -6.38717E-01
166 2 1.42558E-01 -3.62356E-02
167 3 -4.35686E-02 6.24873E-02
168 4 -1.44298E-01 6.97149E-02
169 5 -2.79019E-02 2.25419E-02
170 6 -6.79818E-03 1.90833E-02
171 6 0 ** L-Ala-L-Pro-pir
172 1 2.69694E+00 3.15289E+00
173 2 6.21240E-01 -1.25854E-01
174 3 8.05212E-01 -5.51040E-01
175 4 3.58705E-01 -1.25213E-01
176 5 -1.26829E-01 -2.38332E-01
177 6 1.44938E-02 -2.65417E-01
178 6 0 ** L-Pro-D-Pro-pir
179 1 -3.36624E+00 3.05377E+00
180 2 -1.25072E+00 -1.08327E+00
181 3 1.13263E+00 2.74805E-01
182 4 -3.43766E-01 5.48177E-01
183 5 -1.29748E-01 -4.77420E-01
184 6 2.21219E-01 1.85239E-01
185 6 0 ** L-Pro-D-Ala-pir
186 1 -2.38982E+00 7.41152E-01
187 2 5.43079E-01 -6.49673E-01
188 3 -1.73766E-02 2.69034E-01
189 4 -4.40563E-02 -8.43637E-02
190 5 4.46222E-02 1.72590E-02
191 6 -1.90972E-02 6.25085E-03
193 1 -6.26939E-01 -8.78194E-01
194 2 -6.42376E-02 2.04796E-01
195 3 1.14011E-01 -2.86647E-02
196 4 -5.64764E-02 -4.48897E-02
197 5 6.57227E-03 4.07107E-02
198 6 1.54402E-02 -1.70000E-02
199 6 0 ** L-Pro-L-Ala-pir
200 1 1.23984E+00 -2.13462E+00
201 2 -3.76464E-01 -7.10454E-01
202 3 -2.55890E-01 3.00065E-02
203 4 -3.83607E-02 7.23851E-02
204 5 3.77551E-02 2.35303E-02
205 6 1.40983E-02 -1.62500E-02
206 6 0 ** L-Pro-L-Pro-pir
207 1 3.81625E+00 2.40868E+00
208 2 1.73689E+00 1.25513E-01
209 3 7.67722E-01 6.96303E-01
210 4 5.64661E-01 2.80053E-01
211 5 3.44489E-01 2.10649E-01
212 6 2.07140E-01 1.29593E-02
projects / unres.git / blob