ATOMS
1  O        -5.968643    1.308311    1.546947    R=1.72
2  C        -6.506110    0.078273    1.710238    R=2.00
3  C        -7.892408   -0.059461    1.487885    R=2.00
4  C        -8.450940   -1.327325    1.641239    R=2.00
5  C        -7.684934   -2.445904    2.005577    R=2.00
6  C        -6.314627   -2.267240    2.216717    R=2.00
7  C        -5.705919   -1.015474    2.081329    R=2.00
8  H        -1.699041   -1.129397    1.981458    R=1.30
9  H        -9.522384   -1.448705    1.464795    R=1.30
10 H        -5.696446   -3.122574    2.498300    R=1.30
11 H        -4.613401   -1.247964   -0.042795    R=1.30
12 W        -4.372470    2.171973    0.981644   R=1.992
13 H        -2.084508    0.406943    2.782546    R=1.30
14 O        -2.555168    2.442516    0.521700    R=1.72
15 N        -3.459348   -0.149924    1.311571    R=1.83
16 O        -4.655624    1.415728   -0.781433    R=1.72
17 C        -1.344985    1.860651    0.349613    R=2.00
18 C        -1.062429    0.605714    0.914590    R=2.00
19 C         0.189380    0.040018    0.673922    R=2.00
20 C         1.155048    0.689354   -0.105220    R=2.00
21 C         0.839534    1.944878   -0.639785    R=2.00
22 C        -0.400032    2.552323   -0.431624    R=2.00
23 C        -2.048153   -0.097347    1.806211    R=2.00
24 H         0.413277   -0.940017    1.101619    R=1.30
25 H         1.580917    2.469061   -1.247407    R=1.30
26 C        -3.701933    0.869085   -1.594461    R=2.00
27 C        -3.348645    1.527309   -2.782507    R=2.00
28 C        -2.324286    0.962462   -3.548959    R=2.00
29 C        -1.665172   -0.215419   -3.170953    R=2.00
30 C        -2.070089   -0.853861   -1.993380    R=2.00
31 C        -3.082317   -0.322417   -1.194610    R=2.00
32 H        -2.018813    1.472990   -4.465703    R=1.30
33 H        -1.568780   -1.769635   -1.672251    R=1.30
34 C        -3.550155   -0.989251    0.065646    R=2.00
35 H        -2.993393   -1.926660    0.231749    R=1.30
36 C        -4.246389   -0.839491    2.388190    R=2.00
37 H        -3.797492   -1.828692    2.582219    R=1.30
38 H        -4.120172   -0.235074    3.297454    R=1.30
39 H        -5.110405    2.631229   -3.361121    R=1.30
40 H        -3.985799    3.545216   -2.360273    R=1.30
41 O        -4.986451    3.777678    0.739514    R=1.72
42 H        -8.624308    1.938581    1.833701    R=1.30
43 H        -7.582701   -4.580544    2.336202    R=1.30
44 H         2.395136   -0.651421   -1.252385    R=1.30
45 H         0.122573    4.359519   -1.475801    R=1.30
46 H        -3.591598    3.234540   -4.072953    R=1.30
47 H        -0.573813   -0.445432   -5.027655    R=1.30
48 C        -8.706648    1.136267    1.086214    R=2.00
49 H        -8.346057    1.556929    0.135912    R=1.30
50 H        -9.763435    0.868324    0.971855    R=1.30
51 C        -8.330993   -3.795849    2.168359    R=2.00
52 H        -9.023161   -3.798962    3.024140    R=1.30
53 H        -8.919148   -4.063734    1.278759    R=1.30
54 C        -0.757073    3.881578   -1.028900    R=2.00
55 H        -1.518377    3.756546   -1.813957    R=1.30
56 H        -1.190044    4.551659   -0.272663    R=1.30
57 C         2.479280    0.033798   -0.393677    R=2.00
58 H         3.249053    0.776282   -0.640947    R=1.30
59 H         2.829048   -0.559799    0.461653    R=1.30
60 C        -0.507266   -0.746940   -3.974087    R=2.00
61 H         0.444251   -0.356102   -3.578722    R=1.30
62 H        -0.453871   -1.842952   -3.928097    R=1.30
63 C        -4.040607    2.802952   -3.170436    R=2.00
64 Cl       -3.739311    2.473010    3.286315     R=2.05
65 O        -2.463243    5.325119    2.136252    R=1.72
66 O        -3.794692    5.941662    2.112891    R=1.72
67 H        -4.270441    5.334500    1.493296    R=1.30
68 H        -2.628334    4.542539    2.710910    R=1.30
END


SOLVATION
    Surf Esurf
    Solvent 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

AnalyticalFreq
END

ScanFreq -1000 0

NumericalQuality Good

NOPRINT LOGFILE

