! wb97m-v ma-def2-qzvp SP TIGHTSCF SMD(benzene)

%pal
nprocs 10
end

%maxcore 3500

*xyz 0 1
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  C          -2.83454702369503      0.40466264625756      0.04799636040783
  C          -3.58246175520140     -0.48583542596367      0.89701871808244
  C          -2.63600340032317     -1.37985362205858      1.50576339438375
  C          -1.33269931249903     -1.04093120548341      1.03400594004524
  H          -0.64930052745313      0.52621496374351     -0.41562634823982
  H          -3.25961606589943      1.17103213771384     -0.58620520493079
  H          -2.87670603672103     -2.20794193429636      2.15742334340136
  H          -0.41709406690468     -1.56277278176189      1.27992049671981
  C          -1.61904711826871     -2.71539422235011     -1.90921580143435
  C          -2.46124249819555     -3.50649597490438     -1.07269551480957
  C          -2.42868087539188     -1.73773131182953     -2.55993055838091
  H          -0.54517294803175     -2.81019227533502     -2.00233380182031
  C          -3.79393917729462     -3.01342762826772     -1.19320426766970
  H          -2.14190334978660     -4.30762039535248     -0.41950998726623
  C          -3.78507829146322     -1.91289302831130     -2.12095109951360
  H          -2.08028001702602     -0.96264964569494     -3.22867380332714
  H          -4.65701942368102     -3.37522952492685     -0.64956188076623
  Fe         -2.58065901015538     -1.52839853954106     -0.52834638672657
  P          -5.40633916044237     -0.46082744509382      0.96391185682109
  P          -5.25555628879676     -0.90156733413813     -2.50893364701417
  C          -5.86153327829726     -2.08421787429058      1.69872098396497
  C          -5.42669528699210     -2.48127864149103      2.96769440744108
  C          -6.72004728425016     -2.91860538987902      0.97922685621214
  C          -5.81620306461716     -3.70989292883964      3.48852314020788
  H          -4.80431807309250     -1.81451634705675      3.55933562604918
  C          -7.11691621227689     -4.14452320940867      1.50545357724323
  H          -7.09422269215315     -2.59085767352583      0.01061424663095
  C          -6.65850481983811     -4.54458903565190      2.75629892262983
  H          -5.47372708834581     -4.01114653997643      4.47455154092577
  H          -7.79679362873654     -4.77670965990885      0.94214964617356
  H          -6.97053528474432     -5.49919427478788      3.17062141215472
  C          -5.72149312765964      0.67613692234715      2.38092569179887
  C          -6.85447496955067      0.48948978907550      3.18079943118977
  C          -4.92768416453083      1.80858504958918      2.58309854707292
  C          -7.18174183284239      1.41505389662819      4.16489451563854
  H          -7.48562780124827     -0.38119161302741      3.02944015328051
  C          -5.26015117606827      2.73479034314757      3.56748568021826
  H          -4.04004633207438      1.96531862996933      1.97589940181216
  C          -6.38827703275330      2.54270616613024      4.35961472026622
  H          -8.06456774692579      1.25479485017174      4.77757037418634
  H          -4.63161518469777      3.60821561785362      3.71727964735543
  H          -6.64665945564382      3.26683877061977      5.12685068017377
  C          -6.11712113665411     -1.96467542645495     -3.74877597462550
  C          -7.15031128474141     -1.39539809677293     -4.50330426268721
  C          -5.81443891268661     -3.31614941834231     -3.92914967644788
  C          -7.86043700456534     -2.16034518600743     -5.41902382771892
  H          -7.39185288722249     -0.34358726480100     -4.38038127942941
  C          -6.53621052783602     -4.08364057696303     -4.84131503640279
  H          -5.00825031762539     -3.77346646986912     -3.36401059618867
  C          -7.55945695969479     -3.51064083762132     -5.58706048241450
  H          -8.65495158952841     -1.70192156271704     -6.00102870507983
  H          -6.29028944880356     -5.13403136890241     -4.96981441673998
  H          -8.12038695221812     -4.11068346620472     -6.29772825649008
  C          -4.53048382516178      0.40709511792710     -3.58384947876270
  C          -4.03859190271036      0.13592373594515     -4.86388709047620
  C          -4.48040114637019      1.71443775943450     -3.09646908715504
  C          -3.49157381699177      1.15694113123111     -5.63337720592265
  H          -4.09246073494971     -0.87566935094119     -5.25885052995774
  C          -3.93153231688678      2.73623285356153     -3.86569432103590
  H          -4.89774699690269      1.92477350091690     -2.11308032291639
  C          -3.43438227947136      2.45704228008999     -5.13483531579538
  H          -3.11317136297272      0.93906008367269     -6.62816998072249
  H          -3.90304458838128      3.75054733540924     -3.47792457319272
  H          -3.01110317973622      3.25301774512398     -5.74100943245471
  Ni         -6.46552373262501     -0.10291136217574     -0.89297263859921
  C          -8.17462546696349      0.68740277029932     -0.35613217215953
  C          -8.16716167590855      0.46116093302051     -1.75137627693922
  C          -8.24292890508267      2.05315685801218      0.26742787724654
  O          -8.80512428771703     -0.35542971489769      0.47313617360853
  C          -8.17915990384117      1.63545963063042     -2.72982965266009
  H          -8.63966559627280     -0.45802259809611     -2.10455607973113
  C          -7.73157154805343      3.10252610715746     -0.72048029204261
  H          -9.29111619817014      2.28412204965633      0.51007949126260
  H          -7.67860921996844      2.08254826583949      1.20590271884395
  S         -10.41891345277953     -0.57576508583541      0.39659237112214
  C          -8.48289708311212      2.97205603084791     -2.04417401920744
  H          -7.22118030298777      1.71817438054390     -3.26052266207982
  H          -8.93871396254314      1.44287052187483     -3.49919967100141
  H          -7.86568503994538      4.10248093307135     -0.29171627252995
  H          -6.65152139416763      2.96515226032886     -0.88214557080926
  O         -10.67696176530619     -1.99744798278630      0.20583239802721
  O         -11.07937895020642      0.45788996494015     -0.39473770354147
  C         -10.82585352311284     -0.22744091251571      2.21878680899668
  H          -9.55958015922426      3.03802082337310     -1.83650224065962
  H          -8.23077809599229      3.79827651821019     -2.72007383520582
  F         -12.12915060618066     -0.44405084043547      2.41903232443196
  F         -10.53999419163994      1.04187835964397      2.52655708872378
  F         -10.11844144214118     -1.03922402849313      3.01237654455272
*

