#! /bin/sh

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

"$ADFBIN/adf" <<eor
ATOMS
1 U       2.374444202067      -1.841974451593       1.389823203386     R=2.100
2 O       4.597634120978      -2.668136225493       0.534698986838     R=1.72
3 O       0.202974602038      -1.581787577448       1.004089208104     R=1.72
4 O       4.664039979802      -0.754283136836       1.576811688648     R=1.72
5 H       2.618710206922      -3.409229502915       4.345571895284     R=1.30
6 O       2.954461139693      -2.681026264579       2.942461581316     R=1.72
7 O       0.291087504969      -2.386585777224       2.635161540905     R=1.72
8 H       1.041382934751      -7.769812164945      -0.965829467316     R=1.30
9 O       2.385698300282      -0.953147127448      -0.195712821773     R=1.72
10 H       0.333345132873      -2.987095774145       3.755176561245     R=1.30
11 N       1.903896911695      -4.210629081437       0.347856599919     R=1.83
12 C       2.879377133974      -5.088566890510       0.032739546505     R=2.00
13 C       0.618843872181      -4.599871849628       0.194934826104     R=2.00
14 C       2.611000558051      -6.371863406682      -0.440597129184     R=2.00
15 C       0.271538953398      -5.866359011452      -0.272671093078     R=2.00
16 C       1.282844391289      -6.770827194503      -0.596897670338     R=2.00
17 H       3.904314868968      -4.738495067459       0.165194922952     R=1.30
18 H      -0.145412188792      -3.868757039874       0.460752659003     R=1.30
19 H      -0.783102807761      -6.124196646094      -0.376696510633     R=1.30
20 H       3.438617136945      -7.040265037442      -0.681468369430     R=1.30
21 N       5.320137434751      -1.678364630265       0.959350677393     R=1.83
22 O       6.529458031157      -1.629920510612       0.785511585646     R=1.72
23 U      -1.853795889881      -1.404865687890       1.885850406540     R=2.100
24 O      -1.446028870927       0.173286978817       2.690573365600     R=1.72
25 O      -2.349428281787      -3.000034014681       1.157230971926     R=1.72
26 O      -4.148227148551      -1.272045638282       2.970260025568     R=1.72
27 O      -3.974654749307      -0.372663567540       0.995197603774     R=1.72
28 N      -4.738156036379      -0.644838230025       2.005589174188     R=1.83
29 O      -5.919453251828      -0.333114752033       2.042363818443     R=1.72
30 H      -2.460268407739      -4.093292828596       7.760652162361     R=1.30
31 H      -1.190090035254       0.749942569349      -4.241051074713     R=1.30
32 N      -2.106210698762      -2.479455332107       4.246133941949     R=1.83
33 C      -1.919789536910      -1.748574499904       5.361799038549     R=2.00
34 C      -2.433194809104      -3.779497646503       4.376660514194     R=2.00
35 C      -2.033081177081      -2.289745332983       6.640644795953     R=2.00
36 C      -2.570625895192      -4.396121307355       5.618823631532     R=2.00
37 C      -2.362117855020      -3.639469574563       6.772768370422     R=2.00
38 H      -1.673967859272      -0.696761130059       5.202924173556     R=1.30
39 H      -2.584404533694      -4.325604533574       3.443722885531     R=1.30
40 H      -2.839754095941      -5.451696524961       5.672810258617     R=1.30
41 H      -1.868775622433      -1.657378325169       7.513845721283     R=1.30
42 N      -1.680059423184      -0.405547609549      -0.562361297122     R=1.83
43 C      -0.650776736896       0.394105696264      -0.904714345891     R=2.00
44 C      -2.537189482065      -0.790721823467      -1.527345059032     R=2.00
45 C      -0.443688669121       0.835716070497      -2.209606237281     R=2.00
46 C      -2.396127201787      -0.401139632747      -2.857993289352     R=2.00
47 C      -1.330127859310       0.429040281791      -3.206959010966     R=2.00
48 H       0.037414607081       0.660829005370      -0.102781807258     R=1.30
49 H      -3.361539262445      -1.429715910130      -1.207916861700     R=1.30
50 H      -3.114872901013      -0.747811269969      -3.601492649818     R=1.30
51 H       0.411336727828       1.474676642575      -2.432070020090     R=1.30
52 H       1.709366051950       3.868244778489       4.322543348947     R=1.30
53 N       2.169543833377       0.424999452621       2.592088728062     R=1.83
54 C       1.478509683993       0.529306987541       3.743806567609     R=2.00
55 C       2.698685788790       1.542405519327       2.052366252988     R=2.00
56 C       1.294280907741       1.745365670681       4.397196799566     R=2.00
57 C       2.554582981443       2.795309856328       2.641793288528     R=2.00
58 C       1.841101947288       2.899250705534       3.837526319724     R=2.00
59 H       1.053217991878      -0.398679673166       4.128138411901     R=1.30
60 H       3.255347015925       1.406094983081       1.123872544343     R=1.30
61 H       2.998268404562       3.670578935792       2.166231341975     R=1.30
62 H       0.721497565623       1.779601367104       5.324211915065     R=1.30
63 H       0.836241087213      -3.343472723576       4.420989911948     R=1.30
64 O       2.137453717110      -3.810464861096       5.147605971326     R=1.72
65 H       2.148286544939      -4.771517275360       4.971455107750     R=1.30
END

GUIBONDS
1 1 9 2.0
2 1 6 2.0
3 1 3 1.0
4 1 7 1.0
5 1 2 1.0
6 1 4 1.0
7 1 53 1.0
8 1 11 1.0
9 2 21 1.0
10 3 23 1.0
11 4 21 1.0
12 5 64 1.0
13 7 23 1.0
14 8 16 1.0
15 11 12 1.0
16 11 13 1.0
17 12 17 1.0
18 12 14 1.5
19 13 18 1.0
20 13 15 1.5
21 14 20 1.0
22 14 16 1.5
23 15 19 1.0
24 15 16 1.5
25 21 22 1.0
26 23 24 2.0
27 23 25 2.0
28 23 27 1.0
29 23 26 1.0
30 23 32 1.0
31 23 42 1.0
32 26 28 1.0
33 27 28 1.0
34 28 29 1.0
35 30 37 1.0
36 31 47 1.0
37 32 33 1.0
38 32 34 1.0
39 33 38 1.0
40 33 35 1.5
41 34 39 1.0
42 34 36 1.5
43 35 41 1.0
44 35 37 1.5
45 36 40 1.0
46 36 37 1.5
47 42 44 1.0
48 42 43 1.0
49 43 48 1.0
50 43 45 1.5
51 44 49 1.0
52 44 46 1.5
53 45 51 1.0
54 45 47 1.5
55 46 50 1.0
56 46 47 1.5
57 52 58 1.0
58 53 54 1.0
59 53 55 1.0
60 54 59 1.0
61 54 56 1.5
62 55 60 1.0
63 55 57 1.5
64 56 62 1.0
65 56 58 1.5
66 57 61 1.0
67 57 58 1.5
68 64 65 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

BASIS
type TZP
core Small
createoutput None
END

XC
GGA PBE
DISPERSION Grimme3
END

RELATIVISTIC Scalar ZORA

AnalyticalFreq
END

NumericalQuality Good

NOPRINT LOGFILE

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