3 *** Parameters derived by integrating MP2/6-31G** local energy surfaces ***
1 1 1 1 1 1 1 1 1 0 1 1 1 1 1 1 1 1 1 2 1 1 0 0
- 0 0 ** Gly-D-Pro-reg
- 0 0 ** Gly-D-Ala-reg
+6 0 ** Gly-D-Pro-reg
+ 1 -1.02141E+00 -1.21787E+00
+ 2 2.66194E-03 1.01052E-02
+ 3 1.41880E-02 -1.29145E-02
+ 4 -5.54912E-02 -1.54449E-02
+ 5 2.72669E-02 4.68748E-02
+ 6 7.92569E-03 -3.12502E-02
+6 0 ** Gly-D-Ala-reg
+ 1 9.97046E-02 2.66476E-01
+ 2 -1.69687E-02 -4.91316E-02
+ 3 2.50219E-01 -6.24989E-02
+ 4 -1.52445E-01 -1.24202E-01
+ 5 -9.21242E-03 -9.52846E-04
+ 6 6.34622E-03 -4.58307E-03
6 0 ************ G-G
1 4.03053E-03 0.0
2 -4.90330E-03 0.0
8 1.46743E-02 -3.26658E-03
9 -1.33460E-02 3.01470E-02
0 -1.11258E-02 -3.15723E-02
- 0 0 ****** Ala-D-Pro
- 0 0 ****** Ala-D-Ala
+6 0 ** L-Ala-D-Pro-reg
+ 1 -3.67336E+00 1.98471E+00
+ 2 -6.26727E-01 -8.14864E-02
+ 3 2.43704E-02 -1.02431E+00
+ 4 3.16312E-01 1.87132E-01
+ 5 2.66420E-01 1.43927E-01
+ 6 -2.65977E-01 5.94169E-02
+6 0 ** L-Ala-D-Ala-reg
+ 1 -7.75462E-01 4.16758E-01
+ 2 2.23510E-02 6.78839E-02
+ 3 2.54868E-01 -8.31567E-02
+ 4 -7.10523E-02 -1.74577E-01
+ 5 3.33282E-02 3.98392E-02
+ 6 1.56054E-04 -1.41661E-02
6 0 ************ A-G
1 5.14830E-03 9.48478E-02
2 -8.85552E-02 1.20661E-01
8 -2.77282E-02 2.84981E-02
9 2.15879E-02 1.85528E-02
0 -8.56980E-03 3.92482E-02
- 0 0 ** Pro-D-Por
- 0 0 ** Pro-D-Ala
+6 0 ** L-Pro-D-Pro-reg
+ 1 -3.40143E+00 -3.68917E+00
+ 2 -1.79356E+00 1.27378E+00
+ 3 1.52538E+00 1.51128E-01
+ 4 -1.16399E-01 -9.80625E-01
+ 5 -5.43709E-01 4.32254E-01
+ 6 3.39955E-01 1.28204E-01
+6 0 ** L-Pro-D-Ala-reg
+ 1 -7.91570E-01 1.00745E+00
+ 2 2.89816E-03 -1.42421E-01
+ 3 2.00092E-01 -1.46860E-01
+ 4 4.75906E-02 1.23842E-01
+ 5 -2.88990E-02 -2.23460E-02
+ 6 8.92327E-03 -2.80002E-02
10 0 ************ P-G
1 2.12359E-02 4.05506E-02
2 -1.19424E-01 2.91087E-01