ATOMS
1 O      -5.909412000000       1.423883000000       1.342822000000     R=1.72
2 C      -6.460874000000       0.282099000000       1.753546000000     R=2.00
3 C      -7.859827000000       0.100691000000       1.633013000000     R=2.00
4 C      -8.411235000000      -1.107903000000       2.057744000000     R=2.00
5 C      -7.631423000000      -2.147747000000       2.591449000000     R=2.00
6 C      -6.253365000000      -1.941132000000       2.697008000000     R=2.00
7 C      -5.659316000000      -0.740096000000       2.293557000000     R=2.00
8 H      -1.699592000000      -1.015419000000       1.638587000000     R=1.30
9 H      -9.491691000000      -1.248744000000       1.962877000000     R=1.30
10 H      -5.618420000000      -2.733042000000       3.103446000000     R=1.30
11 H      -4.875937000000      -0.691989000000      -0.026442000000     R=1.30
12 Ti      -4.269077000000       2.312128000000       0.939448000000     R=1.992
13 H      -1.945925000000       0.401867000000       2.685269000000     R=1.30
14 O      -2.448253000000       2.753299000000       1.316576000000     R=1.72
15 N      -3.476889000000       0.107860000000       1.302906000000     R=1.83
16 O      -4.036496000000       1.958536000000      -0.910934000000     R=1.72
17 C      -1.357783000000       2.244260000000       0.705151000000     R=2.00
18 C      -1.101207000000       0.866598000000       0.790044000000     R=2.00
19 C      -0.001042000000       0.328028000000       0.123570000000     R=2.00
20 C       0.852257000000       1.135533000000      -0.635491000000     R=2.00
21 C       0.590218000000       2.512093000000      -0.679949000000     R=2.00
22 C      -0.498413000000       3.091548000000      -0.021536000000     R=2.00
23 C      -2.015063000000       0.042177000000       1.646527000000     R=2.00
24 H       0.172571000000      -0.749931000000       0.170521000000     R=1.30
25 H       1.247722000000       3.158498000000      -1.268137000000     R=1.30
26 C      -3.289322000000       1.080345000000      -1.605619000000     R=2.00
27 C      -2.655163000000       1.518558000000      -2.790968000000     R=2.00
28 C      -1.886793000000       0.606537000000      -3.516649000000     R=2.00
29 C      -1.717432000000      -0.724901000000      -3.113225000000     R=2.00
30 C      -2.345523000000      -1.130148000000      -1.932524000000     R=2.00
31 C      -3.120455000000      -0.250258000000      -1.173126000000     R=2.00
32 H      -1.385349000000       0.955777000000      -4.423717000000     R=1.30
33 H      -2.209045000000      -2.153514000000      -1.572751000000     R=1.30
34 C      -3.782687000000      -0.714727000000       0.088908000000     R=2.00
35 H      -3.496995000000      -1.761671000000       0.293790000000     R=1.30
36 C      -4.189109000000      -0.504616000000       2.476779000000     R=2.00
37 H      -3.699075000000      -1.463114000000       2.722379000000     R=1.30
38 H      -4.012590000000       0.174546000000       3.326396000000     R=1.30
39 H      -3.839464000000       3.268788000000      -3.233264000000     R=1.30
40 H      -2.286747000000       3.612175000000      -2.479699000000     R=1.30
41 H      -6.211453000000       3.883073000000       0.250627000000     R=1.30
42 H      -8.565210000000       2.139007000000       1.624433000000     R=1.30
43 H      -7.521811000000      -4.137208000000       3.433754000000     R=1.30
44 H       1.585995000000       0.140812000000      -2.400904000000     R=1.30
45 H      -0.105762000000       5.073590000000      -0.775957000000     R=1.30
46 H      -2.335966000000       3.123419000000      -4.193801000000     R=1.30
47 H      -0.424208000000      -2.451108000000      -3.286374000000     R=1.30
48 C      -8.693817000000       1.207341000000       1.052725000000     R=2.00
49 H      -8.385853000000       1.434189000000       0.020643000000     R=1.30
50 H      -9.758043000000       0.940933000000       1.049328000000     R=1.30
51 C      -8.268333000000      -3.444035000000       3.024463000000     R=2.00
52 H      -9.033773000000      -3.276379000000       3.797269000000     R=1.30
53 H      -8.768344000000      -3.945776000000       2.181924000000     R=1.30
54 C      -0.787633000000       4.565012000000      -0.082832000000     R=2.00
55 H      -1.823877000000       4.749719000000      -0.401970000000     R=1.30
56 H      -0.685865000000       5.032417000000       0.909038000000     R=1.30
57 C       1.970275000000       0.529245000000      -1.443507000000     R=2.00
58 H       2.748999000000       1.268206000000      -1.675457000000     R=1.30
59 H       2.440106000000      -0.313665000000      -0.917532000000     R=1.30
60 C      -0.885783000000      -1.685057000000      -3.924652000000     R=2.00
61 H      -1.495542000000      -2.210455000000      -4.677317000000     R=1.30
62 H      -0.084472000000      -1.161093000000      -4.463905000000     R=1.30
63 C      -2.786277000000       2.954828000000      -3.207458000000     R=2.00
64 H      -3.674931000000       5.310897000000       3.810341000000     R=1.30
65 O      -4.866775000000       3.856109000000       1.821483000000     R=1.72
66 O      -5.255231000000       4.081526000000       0.176024000000     R=1.72
67 S      -4.193185000000       2.964219000000       3.843072000000     R=2.16
68 C      -5.763207000000       3.443857000000       4.597830000000     R=2.00
69 C      -3.143989000000       4.406751000000       4.126818000000     R=2.00
70 H      -5.655487000000       3.497774000000       5.687485000000     R=1.30
71 H      -6.479577000000       2.658150000000       4.330710000000     R=1.30
72 H      -6.092139000000       4.402149000000       4.181723000000     R=1.30
73 H      -2.264824000000       4.251788000000       3.490851000000     R=1.30
74 H      -2.855053000000       4.459904000000       5.182719000000     R=1.30
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

