ATOMS
1 O      -5.883852000000       1.432749000000       1.590432000000     R=1.72
2 C      -6.437066000000       0.253747000000       1.914181000000     R=2.00
3 C      -7.837636000000       0.088953000000       1.834806000000     R=2.00
4 C      -8.375441000000      -1.156231000000       2.165958000000     R=2.00
5 C      -7.578302000000      -2.240156000000       2.567181000000     R=2.00
6 C      -6.195231000000      -2.047342000000       2.627067000000     R=2.00
7 C      -5.614113000000      -0.814369000000       2.311269000000     R=2.00
8 H      -1.704125000000      -1.215125000000       1.411141000000     R=1.30
9 H      -9.459238000000      -1.287972000000       2.102843000000     R=1.30
10 H      -5.547061000000      -2.874910000000       2.926798000000     R=1.30
11 H      -4.952681000000      -0.679799000000      -0.060961000000     R=1.30
12 Zr      -4.177492000000       2.336061000000       0.966609000000     R=2.117
13 H      -1.847015000000       0.138197000000       2.556640000000     R=1.30
14 O      -2.229575000000       2.624700000000       1.442893000000     R=1.72
15 N      -3.449806000000      -0.005054000000       1.229457000000     R=1.83
16 O      -4.066750000000       1.911516000000      -1.003586000000     R=1.72
17 C      -1.218006000000       2.089336000000       0.707066000000     R=2.00
18 C      -1.061594000000       0.693997000000       0.660790000000     R=2.00
19 C      -0.042716000000       0.142708000000      -0.117980000000     R=2.00
20 C       0.817737000000       0.949584000000      -0.867183000000     R=2.00
21 C       0.642976000000       2.338924000000      -0.797955000000     R=2.00
22 C      -0.359234000000       2.932584000000      -0.025253000000     R=2.00
23 C      -1.975060000000      -0.149535000000       1.501856000000     R=2.00
24 H       0.058443000000      -0.944148000000      -0.163497000000     R=1.30
25 H       1.302555000000       2.987313000000      -1.381475000000     R=1.30
26 C      -3.350900000000       1.006801000000      -1.713237000000     R=2.00
27 C      -2.707390000000       1.427920000000      -2.897564000000     R=2.00
28 C      -1.972886000000       0.493498000000      -3.629207000000     R=2.00
29 C      -1.847873000000      -0.844300000000      -3.229260000000     R=2.00
30 C      -2.474279000000      -1.227972000000      -2.042017000000     R=2.00
31 C      -3.214020000000      -0.324295000000      -1.271689000000     R=2.00
32 H      -1.466376000000       0.827043000000      -4.539274000000     R=1.30
33 H      -2.365154000000      -2.255026000000      -1.684053000000     R=1.30
34 C      -3.858741000000      -0.775613000000       0.008262000000     R=2.00
35 H      -3.636344000000      -1.844252000000       0.174139000000     R=1.30
36 C      -4.135144000000      -0.596091000000       2.438875000000     R=2.00
37 H      -3.650729000000      -1.558134000000       2.678026000000     R=1.30
38 H      -3.925381000000       0.093925000000       3.275111000000     R=1.30
39 H      -3.835244000000       3.210283000000      -3.368311000000     R=1.30
40 H      -2.299331000000       3.511677000000      -2.560218000000     R=1.30
41 H      -5.853032000000       4.444127000000       0.207392000000     R=1.30
42 H      -8.545298000000       2.123416000000       2.020305000000     R=1.30
43 H      -7.436260000000      -4.330113000000       3.106903000000     R=1.30
44 H       1.403565000000       0.094999000000      -2.757534000000     R=1.30
45 H       0.189164000000       4.938788000000      -0.590737000000     R=1.30
46 H      -2.305805000000       3.033530000000      -4.277734000000     R=1.30
47 H      -0.772672000000      -2.707256000000      -3.454790000000     R=1.30
48 C      -8.693871000000       1.238610000000       1.383275000000     R=2.00
49 H      -8.428874000000       1.549360000000       0.361128000000     R=1.30
50 H      -9.757060000000       0.969203000000       1.401357000000     R=1.30
51 C      -8.202607000000      -3.566080000000       2.922098000000     R=2.00
52 H      -8.822281000000      -3.486346000000       3.828612000000     R=1.30
53 H      -8.857673000000      -3.929003000000       2.116300000000     R=1.30
54 C      -0.561217000000       4.421226000000       0.019794000000     R=2.00
55 H      -1.561012000000       4.697129000000      -0.350419000000     R=1.30
56 H      -0.501572000000       4.801571000000       1.050334000000     R=1.30
57 C       1.849938000000       0.339501000000      -1.779935000000     R=2.00
58 H       2.686488000000       1.027521000000      -1.962111000000     R=1.30
59 H       2.254584000000      -0.594370000000      -1.365914000000     R=1.30
60 C      -1.055234000000      -1.828864000000      -4.050272000000     R=2.00
61 H      -1.632975000000      -2.187981000000      -4.916811000000     R=1.30
62 H      -0.135623000000      -1.372274000000      -4.443562000000     R=1.30
63 C      -2.791431000000       2.870161000000      -3.307582000000     R=2.00
64 H      -4.780141000000       5.599990000000       4.450277000000     R=1.30
65 O      -4.767131000000       4.052085000000       1.927612000000     R=1.72
66 O      -4.879647000000       4.381709000000       0.285331000000     R=1.72
67 S      -4.691406000000       3.241336000000       4.128845000000     R=2.16
68 C      -6.466939000000       3.208927000000       4.451297000000     R=2.00
69 C      -4.251640000000       4.783765000000       4.955918000000     R=2.00
70 H      -6.630631000000       3.207035000000       5.535564000000     R=1.30
71 H      -6.841580000000       2.289173000000       3.989404000000     R=1.30
72 H      -6.915463000000       4.085247000000       3.970159000000     R=1.30
73 H      -3.168820000000       4.901532000000       4.838996000000     R=1.30
74 H      -4.528625000000       4.710463000000       6.014727000000     R=1.30
75 O      -4.058703000000       2.098217000000       4.882054000000     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

