#! /bin/sh

# ==============================
# The Molecule
# ==============================

"$ADFBIN/adf" <<eor
ATOMS
1 U       1.883683000000       0.336166000000       0.093434000000     R=2.100
2 H       0.288559000000      -1.267852000000       1.966870000000     R=1.30
3 O       3.017716000000       0.945329000000      -2.041225000000     R=1.72
4 O       0.131061000000      -0.276091000000      -1.357267000000     R=1.72
5 O       4.215521000000       1.256727000000      -0.243525000000     R=1.72
6 H      -2.511880000000       1.245543000000      -2.697794000000     R=1.30
7 H      -3.726714000000      -2.621501000000      -1.771296000000     R=1.30
8 O       5.074890000000       1.724038000000      -2.222505000000     R=1.72
9 N       4.145590000000       1.326322000000      -1.530645000000     R=1.83
10 O       2.574398000000      -1.338171000000       0.000246000000     R=1.72
11 O       1.230092000000       2.018079000000       0.251219000000     R=1.72
12 H      -3.801545000000       1.228618000000      -4.839575000000     R=1.30
13 H       4.397029000000       0.787979000000       5.999190000000     R=1.30
14 N       2.925295000000       0.542182000000       2.413681000000     R=1.83
15 C       2.475694000000       1.476097000000       3.284540000000     R=2.00
16 C       3.901076000000      -0.302045000000       2.820889000000     R=2.00
17 C       2.978040000000       1.594143000000       4.576637000000     R=2.00
18 C       4.453988000000      -0.243098000000       4.096454000000     R=2.00
19 C       3.985101000000       0.720610000000       4.991321000000     R=2.00
20 H       1.690776000000       2.139482000000       2.919781000000     R=1.30
21 H       4.233987000000      -1.043327000000       2.093553000000     R=1.30
22 H       5.237221000000      -0.947282000000       4.376534000000     R=1.30
23 H       2.580156000000       2.361086000000       5.240887000000     R=1.30
24 H      -5.079598000000      -2.792748000000      -3.860542000000     R=1.30
25 O      -1.433781000000      -2.453587000000      -0.102302000000     R=1.72
26 O      -2.095968000000       1.168441000000      -0.016420000000     R=1.72
27 H      -5.125966000000      -0.828867000000      -5.439053000000     R=1.30
28 N      -3.067250000000      -0.683582000000      -2.158137000000     R=1.83
29 C      -3.089676000000       0.371966000000      -3.000727000000     R=2.00
30 C      -3.771526000000      -1.791107000000      -2.478476000000     R=2.00
31 C      -3.812907000000       0.353994000000      -4.189516000000     R=2.00
32 O       0.067425000000      -0.469823000000       1.444871000000     R=1.72
33 H       0.367966000000      -1.091835000000      -1.845043000000     R=1.30
34 U      -1.736001000000      -0.638509000000       0.015455000000     R=2.100
35 O      -2.761696000000      -1.295232000000       2.266558000000     R=1.72
36 C      -4.524120000000      -1.880044000000      -3.645934000000     R=2.00
37 O      -4.198771000000      -0.801718000000       0.708329000000     R=1.72
38 C      -4.544776000000      -0.789144000000      -4.516659000000     R=2.00
39 N      -3.994530000000      -1.170094000000       1.922510000000     R=1.83
40 O      -4.915051000000      -1.387492000000       2.704504000000     R=1.72
END

GUIBONDS
1 1 11 2.0
2 1 10 2.0
3 1 4 1.0
4 1 32 1.0
5 1 3 1.0
6 1 5 1.0
7 1 14 1.0
8 1 34 1.0
9 2 32 1.0
10 3 9 1.0
11 4 33 1.0
12 4 34 1.0
13 5 9 1.0
14 6 29 1.0
15 7 30 1.0
16 8 9 1.0
17 12 31 1.0
18 13 19 1.0
19 14 16 1.0
20 14 15 1.0
21 15 20 1.0
22 15 17 1.5
23 16 21 1.0
24 16 18 1.5
25 17 23 1.0
26 17 19 1.5
27 18 22 1.0
28 18 19 1.5
29 24 36 1.0
30 25 34 2.0
31 26 34 2.0
32 27 38 1.0
33 28 29 1.0
34 28 30 1.0
35 28 34 1.0
36 29 31 1.5
37 30 36 1.5
38 31 38 1.5
39 32 34 1.0
40 34 35 1.0
41 34 37 1.0
42 35 39 1.0
43 36 38 1.5
44 37 39 1.0
45 39 40 1.0
END

SOLVATION
    Surf Esurf
    Solvent name=Pyridine cav0=0.0 cav1=0.0067639
    Charged method=CONJ
    C-Mat POT
    SCF VAR ALL 
    CSMRSP
END

CHARGE 0.0 2.0

UNRESTRICTED

BASIS
type TZP
core Small
createoutput None
END

XC
GGA PBE
DISPERSION Grimme3
END

RELATIVISTIC Scalar ZORA



GEOMETRY
END

NumericalQuality Good

NOPRINT LOGFILE

eor









