ATOMS
1 O      -5.104452784971      -0.398883313306       0.154863278548     R=1.72
2 C      -5.152754917739      -0.089372074458      -1.171257606631     R=2.00
3 C      -4.690050041510      -1.039252619034      -2.100066158941     R=2.00
4 C      -4.724066461501      -0.708973243931      -3.457483759471     R=2.00
5 C      -5.186538904395       0.530292176659      -3.920591670244     R=2.00
6 C      -5.641974621133       1.451121277017      -2.971001462120     R=2.00
7 C      -5.637439663531       1.159036014505      -1.605776041867     R=2.00
8 H      -3.575682604770       3.578734713998       0.991403622947     R=1.30
9 H      -4.351719338361      -1.441553619188      -4.179384517743     R=1.30
10 H      -5.999875250486       2.431922826246      -3.297012874671     R=1.30
11 H      -6.655843117160       3.634809618897       1.424420176996     R=1.30
12 V      -2.559321245599       2.018314333907       3.301652372706     R=1.908
13 H      -4.161695405880       3.783826653369      -0.669563772521     R=1.30
14 O      -2.828219100841       0.979258278473       1.760133114201     R=1.72
15 N      -5.194883302710       2.344188355071       0.530683830856     R=1.83
16 O      -4.320725300875       1.616108521492       3.759462661923     R=1.72
17 C      -2.385137999344       1.085829012213       0.493958381385     R=2.00
18 C      -2.889155978118       2.079065749612      -0.374373213472     R=2.00
19 C      -2.415163768088       2.140696514544      -1.685864332235     R=2.00
20 C      -1.481163020860       1.225758829829      -2.179114713934     R=2.00
21 C      -1.012295615380       0.236111293057      -1.304576535456     R=2.00
22 C      -1.441084820691       0.146881381670       0.020744250185     R=2.00
23 C      -3.952979049893       3.031751669632       0.115695715023     R=2.00
24 H      -2.830968538913       2.897579372924      -2.355994322891     R=1.30
25 H      -0.294098887413      -0.502795409684      -1.672124993733     R=1.30
26 C      -5.562219979486       1.190372790870       3.530893040434     R=2.00
27 C      -6.045328434936       0.090501639575       4.280457569749     R=2.00
28 C      -7.371772905008      -0.310513357277       4.110543809843     R=2.00
29 C      -8.245773313785       0.343034912846       3.231553678300     R=2.00
30 C      -7.739220640478       1.416409243638       2.488740477324     R=2.00
31 C      -6.415096806524       1.844517945177       2.606928684373     R=2.00
32 H      -7.737613097642      -1.163039298651       4.689998626978     R=1.30
33 H      -8.398158941298       1.939319573001       1.789790445141     R=1.30
34 C      -5.856195188893       2.929887303057       1.720986250748     R=2.00
35 H      -5.103223762455       3.497801211453       2.279684532770     R=1.30
36 C      -6.140707015973       2.142646659797      -0.580045630588     R=2.00
37 H      -7.066790355812       1.745253890765      -0.134048154862     R=1.30
38 H      -6.397912036407       3.105316556471      -1.068574100010     R=1.30
39 H      -4.198237837590      -0.926665460989       4.722346258178     R=1.30
40 H      -4.785740385777       0.079094225556       6.034973864731     R=1.30
41 O      -2.673617757300       3.636137528350       3.331558844903     R=1.72
42 H      -3.781148240431      -2.962965412835      -2.443766201692     R=1.30
43 H      -5.288843172050      -0.006139914720      -6.018121087673     R=1.30
44 H      -0.072669516176       0.803887971332      -3.772241827392     R=1.30
45 H      -0.249858409244      -1.601073748732       0.437256628476     R=1.30
46 H      -5.596813868928      -1.474417800009       5.695388820758     R=1.30
47 H      -9.810956911121      -1.149204247764       3.325320319296     R=1.30
48 C      -4.133461026959      -2.345145575309      -1.607989932503     R=2.00
49 H      -3.292586619538      -2.164003874206      -0.921690481343     R=1.30
50 H      -4.882454967766      -2.917907608511      -1.040739279306     R=1.30
51 C      -5.134058473922       0.879850111470      -5.386600727588     R=2.00
52 H      -5.896574957177       1.625674693812      -5.650423794990     R=1.30
53 H      -4.153696787922       1.304869338226      -5.658532952723     R=1.30
54 C      -0.938290422584      -0.917874855111       0.951026291807     R=2.00
55 H      -0.421129117490      -0.464587494373       1.809837120544     R=1.30
56 H      -1.776189697485      -1.500229554204       1.362885172783     R=1.30
57 C      -1.068488060361       1.245319651853      -3.627834152056     R=2.00
58 H      -1.779304858552       0.664424259866      -4.238203676514     R=1.30
59 H      -1.055412650895       2.267550247360      -4.031100282663     R=1.30
60 C      -9.686930190305      -0.079897293420       3.105786604034     R=2.00
61 H     -10.329158630775       0.474034794614       3.809728012568     R=1.30
62 H     -10.073423426535       0.110602739081       2.095057588598     R=1.30
63 C      -5.115520045115      -0.602018110589       5.235874207648     R=2.00
64 O      -0.732991572367       2.044313958898       2.423156894820     R=1.72
65 O      -1.653057313428       3.378051485051       6.685955225756     R=1.72
66 O      -1.834091782695       1.416793236963       4.832985841871     R=1.72
67 H      -5.069736571317       0.477680660210       0.642159220730     R=1.30
68 N       0.209282955106       3.086699230052       2.446182476319     R=1.83
69 C       0.459725731134       3.586485022350       3.838426775442     R=2.00
70 C      -0.258954123160       4.197670856411       1.551630264006     R=2.00
71 H       0.757078020978       2.727613382554       4.445419347335     R=1.30
72 H      -0.470492345280       4.012528010751       4.220360045240     R=1.30
73 H       1.254717436012       4.339209364415       3.801652776542     R=1.30
74 H       0.518078187459       4.968224507677       1.503075455879     R=1.30
75 H      -1.183694252173       4.591546007364       1.979063595407     R=1.30
76 H      -0.449174777596       3.757559269299       0.568006278176     R=1.30
77 C       1.460880358107       2.484088769106       1.886845060410     R=2.00
78 H       1.766893370578       1.677067077693       2.557522127484     R=1.30
79 H       2.234843080331       3.256447658964       1.820739766446     R=1.30
80 H       1.212401233912       2.083398616083       0.900071738917     R=1.30
81 H      -1.743547654156       2.127214675677       5.535135982650     R=1.30
82 S      -2.863964008559       4.319600326166       6.721467852679     R=2.16
83 H      -2.985838849295       4.001543143371       9.105901166815     R=1.30
84 H      -4.250351067368       2.523243655895       7.526503999184     R=1.30
85 C      -4.342454452828       3.266517536851       6.721937445712     R=2.00
86 H      -5.219090175338       3.912293058123       6.871919817007     R=1.30
87 H      -4.389485410972       2.780262235023       5.739405400179     R=1.30
88 C      -2.979178306057       4.878156579742       8.443478625280     R=2.00
89 H      -2.100214830971       5.506508585674       8.631892376674     R=1.30
90 H      -3.898473180107       5.469951719637       8.553569683576     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

GEOMETRY
END

AnalyticalFreq
END

NumericalQuality Good

NOPRINT LOGFILE

