ATOMS
1 O      -5.747554000000       1.453667000000       1.365373000000     R=1.72
2 C      -6.331106000000       0.331043000000       1.792446000000     R=2.00
3 C      -7.736148000000       0.193679000000       1.709295000000     R=2.00
4 C      -8.308383000000      -0.996573000000       2.159558000000     R=2.00
5 C      -7.543652000000      -2.051801000000       2.684076000000     R=2.00
6 C      -6.157172000000      -1.885943000000       2.750604000000     R=2.00
7 C      -5.542604000000      -0.706273000000       2.319245000000     R=2.00
8 H      -1.630360000000      -1.135084000000       1.453493000000     R=1.30
9 H      -9.394201000000      -1.108791000000       2.094015000000     R=1.30
10 H      -5.534356000000      -2.691980000000       3.147128000000     R=1.30
11 H      -4.862088000000      -0.669169000000      -0.040037000000     R=1.30
12 Ti      -4.092225000000       2.278996000000       0.923067000000     R=1.992
13 H      -1.780066000000       0.246544000000       2.565507000000     R=1.30
14 O      -2.287477000000       2.644521000000       1.337747000000     R=1.72
15 N      -3.376850000000       0.065161000000       1.235577000000     R=1.83
16 O      -3.945321000000       1.963279000000      -0.931775000000     R=1.72
17 C      -1.233304000000       2.146659000000       0.645229000000     R=2.00
18 C      -1.004677000000       0.763434000000       0.656606000000     R=2.00
19 C       0.047914000000       0.232788000000      -0.088280000000     R=2.00
20 C       0.874397000000       1.057827000000      -0.857894000000     R=2.00
21 C       0.633747000000       2.439108000000      -0.836468000000     R=2.00
22 C      -0.406710000000       3.010443000000      -0.097462000000     R=2.00
23 C      -1.904444000000      -0.068809000000       1.518237000000     R=2.00
24 H       0.202195000000      -0.848840000000      -0.094527000000     R=1.30
25 H       1.268847000000       3.097618000000      -1.435458000000     R=1.30
26 C      -3.260675000000       1.058123000000      -1.662702000000     R=2.00
27 C      -2.649854000000       1.487119000000      -2.863226000000     R=2.00
28 C      -1.946682000000       0.554111000000      -3.625826000000     R=2.00
29 C      -1.820463000000      -0.788847000000      -3.243167000000     R=2.00
30 C      -2.422259000000      -1.182963000000      -2.046014000000     R=2.00
31 C      -3.133338000000      -0.281842000000      -1.248174000000     R=2.00
32 H      -1.463670000000       0.893320000000      -4.546456000000     R=1.30
33 H      -2.317392000000      -2.216112000000      -1.704657000000     R=1.30
34 C      -3.767260000000      -0.736583000000       0.033435000000     R=2.00
35 H      -3.516416000000      -1.795834000000       0.217227000000     R=1.30
36 C      -4.064639000000      -0.496715000000       2.452001000000     R=2.00
37 H      -3.585227000000      -1.455678000000       2.712707000000     R=1.30
38 H      -3.850962000000       0.207128000000       3.275626000000     R=1.30
39 H      -3.780470000000       3.282502000000      -3.264464000000     R=1.30
40 H      -2.204290000000       3.562319000000      -2.531650000000     R=1.30
41 H      -5.835514000000       4.099652000000       0.273983000000     R=1.30
42 H      -8.392586000000       2.249874000000       1.699679000000     R=1.30
43 H      -7.463028000000      -4.077085000000       3.439641000000     R=1.30
44 H       1.510924000000       0.155095000000      -2.708369000000     R=1.30
45 H      -0.003615000000       5.015133000000      -0.780030000000     R=1.30
46 H      -2.299046000000       3.097918000000      -4.250679000000     R=1.30
47 H      -0.772263000000      -2.660416000000      -3.522328000000     R=1.30
48 C      -8.553637000000       1.317149000000       1.137984000000     R=2.00
49 H      -8.260614000000       1.529388000000       0.098644000000     R=1.30
50 H      -9.623760000000       1.077007000000       1.157789000000     R=1.30
51 C      -8.206539000000      -3.318961000000       3.161185000000     R=2.00
52 H      -8.840310000000      -3.130981000000       4.041598000000     R=1.30
53 H      -8.856106000000      -3.748163000000       2.383997000000     R=1.30
54 C      -0.680635000000       4.487831000000      -0.096428000000     R=2.00
55 H      -1.719152000000       4.695270000000      -0.395089000000     R=1.30
56 H      -0.561710000000       4.913957000000       0.911318000000     R=1.30
57 C       1.941710000000       0.468931000000      -1.743565000000     R=2.00
58 H       2.736519000000       1.195906000000      -1.957993000000     R=1.30
59 H       2.399990000000      -0.420113000000      -1.288692000000     R=1.30
60 C      -1.056631000000      -1.768459000000      -4.096366000000     R=2.00
61 H      -1.656774000000      -2.105606000000      -4.956527000000     R=1.30
62 H      -0.140108000000      -1.315424000000      -4.500772000000     R=1.30
63 C      -2.738322000000       2.932491000000      -3.259008000000     R=2.00
64 H      -4.796564000000       5.472964000000       4.256597000000     R=1.30
65 O      -4.640796000000       3.820661000000       1.931566000000     R=1.72
66 O      -4.859405000000       4.177622000000       0.303644000000     R=1.72
67 S      -4.554243000000       3.107843000000       4.085068000000     R=2.16
68 C      -6.334712000000       2.986987000000       4.365533000000     R=2.00
69 C      -4.229459000000       4.723885000000       4.820117000000     R=2.00
70 H      -6.530213000000       3.065064000000       5.441551000000     R=1.30
71 H      -6.642357000000       2.009895000000       3.976718000000     R=1.30
72 H      -6.821574000000       3.789177000000       3.800478000000     R=1.30
73 H      -3.153770000000       4.901879000000       4.714556000000     R=1.30
74 H      -4.523104000000       4.695758000000       5.876462000000     R=1.30
75 O      -3.879617000000       2.059749000000       4.932840000000     R=1.72
END


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

BASIS
type TZ2P
core Small
createoutput None
END

XC
GGA PBE
DISPERSION Grimme3
END

RELATIVISTIC Scalar ZORA

SCANFREQ -1000 0

AnalyticalFreq
END

NumericalQuality Good

NOPRINT LOGFILE

