ATOMS
1 O      -2.000742000000       0.242639000000       2.614248000000     R=1.72
2 C      -2.586213000000      -0.849319000000       3.118754000000     R=2.00
3 C      -3.097560000000      -0.805101000000       4.437623000000     R=2.00
4 C      -3.706310000000      -1.947752000000       4.956441000000     R=2.00
5 C      -3.830798000000      -3.136172000000       4.218450000000     R=2.00
6 C      -3.322750000000      -3.149731000000       2.917146000000     R=2.00
7 C      -2.697624000000      -2.028858000000       2.356625000000     R=2.00
8 H      -2.018186000000      -2.267843000000      -1.571254000000     R=1.30
9 H      -4.105952000000      -1.908729000000       5.973836000000     R=1.30
10 H      -3.413197000000      -4.056733000000       2.313188000000     R=1.30
11 H      -4.442831000000      -1.340118000000       0.879423000000     R=1.30
12 Ti      -1.976394000000       1.156628000000       0.933164000000     R=1.992
13 H      -0.771991000000      -1.124026000000      -1.004161000000     R=1.30
14 O      -1.827254000000       1.565328000000      -0.909798000000     R=1.72
15 N      -2.565593000000      -1.002905000000       0.048668000000     R=1.83
16 O      -3.867453000000       1.374170000000       1.008779000000     R=1.72
17 C      -2.176569000000       1.097722000000      -2.118290000000     R=2.00
18 C      -2.219196000000      -0.288999000000      -2.350003000000     R=2.00
19 C      -2.618651000000      -0.762345000000      -3.600832000000     R=2.00
20 C      -2.983153000000       0.109793000000      -4.632130000000     R=2.00
21 C      -2.931301000000       1.486464000000      -4.374420000000     R=2.00
22 C      -2.539652000000       2.003347000000      -3.137676000000     R=2.00
23 C      -1.840906000000      -1.228033000000      -1.242893000000     R=2.00
24 H      -2.665783000000      -1.842232000000      -3.765157000000     R=1.30
25 H      -3.225429000000       2.186457000000      -5.161397000000     R=1.30
26 C      -4.686870000000       1.257911000000      -0.055855000000     R=2.00
27 C      -5.439181000000       2.361879000000      -0.510181000000     R=2.00
28 C      -6.227659000000       2.199005000000      -1.653225000000     R=2.00
29 C      -6.301961000000       0.986210000000      -2.352282000000     R=2.00
30 C      -5.581104000000      -0.101926000000      -1.852238000000     R=2.00
31 C      -4.777606000000       0.017611000000      -0.717687000000     R=2.00
32 H      -6.791809000000       3.060397000000      -2.022234000000     R=1.30
33 H      -5.617748000000      -1.060967000000      -2.374923000000     R=1.30
34 C      -4.049096000000      -1.156100000000      -0.131195000000     R=2.00
35 H      -4.238470000000      -2.061633000000      -0.734255000000     R=1.30
36 C      -2.111803000000      -2.089016000000       0.975030000000     R=2.00
37 H      -2.352398000000      -3.067345000000       0.521071000000     R=1.30
38 H      -1.016309000000      -2.017267000000       1.017824000000     R=1.30
39 H      -5.745920000000       3.566290000000       1.255624000000     R=1.30
40 H      -4.330658000000       4.018467000000       0.320463000000     R=1.30
41 S       0.771909000000      -0.339056000000       1.975866000000     R=2.16
42 H      -1.920486000000       0.741030000000       5.378467000000     R=1.30
43 H      -4.603595000000      -5.151445000000       4.074229000000     R=1.30
44 H      -4.577561000000      -0.495707000000      -5.960176000000     R=1.30
45 H      -2.801832000000       4.055222000000      -3.745818000000     R=1.30
46 H      -5.958634000000       4.441718000000      -0.283950000000     R=1.30
47 H      -7.911722000000       1.587408000000      -3.674464000000     R=1.30
48 C      -2.976051000000       0.468678000000       5.224832000000     R=2.00
49 H      -3.432923000000       1.308830000000       4.681301000000     R=1.30
50 H      -3.457450000000       0.375056000000       6.206192000000     R=1.30
51 C      -4.492060000000      -4.351372000000       4.817742000000     R=2.00
52 H      -3.904509000000      -4.753534000000       5.657683000000     R=1.30
53 H      -5.490862000000      -4.111021000000       5.211367000000     R=1.30
54 C      -2.546875000000       3.477147000000      -2.848927000000     R=2.00
55 H      -3.287295000000       3.708403000000      -2.067638000000     R=1.30
56 H      -1.568836000000       3.821257000000      -2.478891000000     R=1.30
57 C      -3.478421000000      -0.412644000000      -5.956427000000     R=2.00
58 H      -3.201549000000       0.255993000000      -6.783195000000     R=1.30
59 H      -3.075136000000      -1.411458000000      -6.171606000000     R=1.30
60 C      -7.074833000000       0.876430000000      -3.641178000000     R=2.00
61 H      -6.422290000000       1.094825000000      -4.502561000000     R=1.30
62 H      -7.476365000000      -0.136039000000      -3.786864000000     R=1.30
63 C      -5.368759000000       3.670079000000       0.226710000000     R=2.00
64 O      -0.914946000000       2.632053000000       1.574742000000     R=1.72
65 C       2.437316000000      -0.631062000000       1.345801000000     R=2.00
66 O      -1.967107000000       3.522615000000       1.067080000000     R=1.72
67 H      -1.660615000000       3.681535000000       0.145583000000     R=1.30
68 C       1.155177000000       1.006134000000       3.121529000000     R=2.00
69 H       1.655853000000       1.816225000000       2.578814000000     R=1.30
70 H       1.793653000000       0.588780000000       3.910378000000     R=1.30
71 H       0.197152000000       1.340010000000       3.532659000000     R=1.30
72 H       2.836115000000       0.302373000000       0.931543000000     R=1.30
73 H       2.352593000000      -1.400612000000       0.570689000000     R=1.30
74 H       3.053233000000      -0.997284000000       2.176477000000     R=1.30
75 O       0.056283000000       0.291551000000       0.755195000000     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

