water dimer : Interaction energy file

Partial listing of the interaction energy file created by and used by CamCASP.

TITLE Water dimers : aTZ MC+ : PBE0/AC : ALDA+CHF : GELSS solver
TITLE E2ind: NO-Reg
MOL-A H2OA
MOL-B H2OB
POINTS 2048
ENERGY-UNITS KJ/MOL
LENGTH-UNITS  BOHR
ANGLE-UNITS DEGREE
LABELS INDEX    Rx        Ry         Rz      alpha        Nx         Ny         Nz       E(1)elst      E(2)ind     E(2)disp     E(1)exch     E(2)exind    E(2)exdisp     Delta        Eind-MP
        1   7.128006   0.000000   0.000000 180.000000   1.000000   0.000000   0.000000  -4.46618e+00 -4.56588e-01 -1.71270e+00  6.63469e-01  7.91650e-02  6.01760e-02  -2.91960e-02     0.0
        2   6.085192   0.000000   0.000000 180.000000   1.000000   0.000000   0.000000  -9.16124e+00 -2.36218e+00 -5.11526e+00  5.78286e+00  9.62873e-01  4.23319e-01  -3.54517e-01     0.0
        3   6.271246   0.000000   0.000000 180.000000   1.000000   0.000000   0.000000  -7.86670e+00 -1.69853e+00 -4.17042e+00  3.95008e+00  6.21264e-01  3.00493e-01  -2.45493e-01     0.0
        4   7.006718   0.000000   0.000000 180.000000   1.000000   0.000000   0.000000  -4.78596e+00 -5.42519e-01 -1.93215e+00  8.55799e-01  1.06131e-01  7.56960e-02  -3.78070e-02     0.0
        5  -4.913626   0.000000   2.836884 180.000000  -0.707107   0.000000  -0.707107   8.09628e+00 -1.95598e+00 -4.50102e+00  5.10765e+00  1.09986e+00  4.69005e-01  -1.47147e-01     0.0
        6  -5.260099   0.000000   3.036920 180.000000  -0.707107   0.000000  -0.707107   7.13966e+00 -1.03136e+00 -2.92898e+00  2.30079e+00  4.45526e-01  2.28319e-01  -4.15390e-02     0.0
        7  -3.701700   0.000000   2.137178 180.000000  -0.707107   0.000000  -0.707107  -4.07963e+00 -3.09660e+01 -2.27372e+01  8.02462e+01  2.72770e+01  5.09475e+00  -3.35110e+00     0.0
        8  -5.278969   0.000000   3.047814 180.000000  -0.707107   0.000000  -0.707107   7.08391e+00 -9.96539e-01 -2.86275e+00  2.20272e+00  4.24115e-01  2.19478e-01  -3.98850e-02     0.0
        9   0.000000  -5.803945   1.498572  60.000000   0.000000  -1.000000   0.000000   4.99967e+00 -2.71577e+00 -4.78155e+00  6.92854e+00  2.07756e+00  7.77850e-01  -2.04215e-01     0.0
       10   0.000000  -4.673484   1.206688  60.000000   0.000000  -1.000000   0.000000  -5.18253e+00 -2.39448e+01 -1.71047e+01  5.23449e+01  2.25172e+01  4.65469e+00  -1.79486e+00     0.0
       11   0.000000  -6.032033   1.557464  60.000000   0.000000  -1.000000   0.000000   4.91862e+00 -1.82714e+00 -3.73873e+00  4.59554e+00  1.28054e+00  5.36414e-01  -1.03007e-01     0.0
       12   0.000000  -4.889732   1.262523  60.000000   0.000000  -1.000000   0.000000  -4.06550e-01 -1.55243e+01 -1.33236e+01  3.55888e+01  1.42751e+01  3.33287e+00  -1.25235e+00     0.0
       13   0.000000   3.598699   4.080541 120.000000   0.000000  -1.000000   0.000000   3.56055e+00 -4.61115e+00 -6.78629e+00  1.20499e+01  3.50387e+00  1.15248e+00  -4.84638e-01     0.0
       14   0.000000   3.160600   3.583784 120.000000   0.000000  -1.000000   0.000000  -3.24013e+00 -1.65454e+01 -1.43561e+01  4.07474e+01  1.46554e+01  3.32858e+00  -1.71077e+00     0.0
       15   0.000000   3.805682   4.315238 120.000000   0.000000  -1.000000   0.000000   4.17380e+00 -2.67864e+00 -4.81681e+00  6.75334e+00  1.78605e+00  6.88259e-01  -2.14396e-01     0.0
       16   0.000000   4.306351   4.882943 120.000000   0.000000  -1.000000   0.000000   3.78439e+00 -8.13769e-01 -2.18133e+00  1.64773e+00  3.47617e-01  1.92848e-01  -2.74450e-02     0.0
...
...
...
     2046   3.842619  -2.499898   2.660521 137.473500  -0.112850   0.693915  -0.711159  -2.90591e+01 -1.40897e+01 -1.33349e+01  3.31686e+01  1.03256e+01  2.49120e+00  -2.41381e+00     0.0
     2047   5.236357  -3.406624   3.625506 137.473500  -0.112850   0.693915  -0.711159  -6.25675e+00 -5.92602e-01 -1.69516e+00  8.95731e-01  1.71771e-01  9.69000e-02  -2.76990e-02     0.0
     2048   4.931928  -3.208571   3.414728 137.473500  -0.112850   0.693915  -0.711159  -8.04874e+00 -1.05323e+00 -2.58388e+00  1.98785e+00  4.18559e-01  2.00539e-01  -1.02422e-01     0.0
END
END-FILE