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

%pal
nprocs 10
end

%maxcore 3500

*xyz 0 1
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  C          -2.76978929378179      0.30982920942202      0.02382829639639
  C          -3.56362444049024     -0.55410044612455      0.85812435911966
  C          -2.65772348182901     -1.44869639680647      1.52529153219737
  C          -1.33212772356932     -1.13614331769296      1.10219380406091
  H          -0.56586539783464      0.39002106735906     -0.34953188838973
  H          -3.15635669802431      1.07633881576796     -0.63515253118311
  H          -2.94095359322403     -2.25653874807436      2.18535688999349
  H          -0.43522052405058     -1.66464838687567      1.39738775346240
  C          -1.52552588424060     -2.88744841462275     -1.80598183111255
  C          -2.43197328632647     -3.63615518780518     -0.99874147632304
  C          -2.26828403728688     -1.89734167389780     -2.51361560676784
  H          -0.45211377427726     -3.01746292154444     -1.84408088618288
  C          -3.74152635644200     -3.10895157818620     -1.19303163226334
  H          -2.17005180729381     -4.43343557724883     -0.31620385022929
  C          -3.65035114232463     -2.02689282685110     -2.13932531187613
  H          -1.86200144161564     -1.14522129257791     -3.17553494328405
  H          -4.64022790592059     -3.43065457170403     -0.68221963390743
  Fe         -2.52252150531349     -1.63993971458566     -0.50161812905808
  P          -5.38260570737266     -0.49143509617080      0.92252524682330
  P          -5.04596795227569     -0.94801347104207     -2.55857679002800
  C          -5.89233009359369     -2.09071646206364      1.64979643828973
  C          -5.51670729518743     -2.44455472054435      2.94966985317440
  C          -6.71718903970116     -2.94221293123067      0.91383101163395
  C          -5.93384511215524     -3.65617292663552      3.48797673141753
  H          -4.92480152182059     -1.75876006649996      3.55084468314583
  C          -7.14203727431531     -4.14854508089900      1.45902317627687
  H          -7.06983144602746     -2.63595362321533     -0.06731440256815
  C          -6.74392299188697     -4.50952185265266      2.74187487749691
  H          -5.64462705686134     -3.92458972651824      4.49995158107029
  H          -7.81181204413102     -4.78679701660007      0.89139675484836
  H          -7.08655765122763     -5.44576409774814      3.17321892461459
  C          -5.68843189050507      0.69996074684019      2.28599040287594
  C          -6.90343763849017      0.64155047005844      2.97766089977389
  C          -4.77181667854368      1.71193697632218      2.58325554554219
  C          -7.19014327071734      1.58553111493343      3.95626576376109
  H          -7.63102317623112     -0.12609423920000      2.73180198606840
  C          -5.06831914780426      2.65603001938105      3.56281432151652
  H          -3.82036572973208      1.76082410843466      2.06108298211431
  C          -6.27698962599715      2.59551865023946      4.24965543662474
  H          -8.13831347241880      1.53139479679303      4.48320446559093
  H          -4.34846634302127      3.43685208714607      3.79157337852890
  H          -6.50682983526718      3.33303907974632      5.01347946776647
  C          -5.99773125519623     -1.91796592096645     -3.79905409419130
  C          -6.96866330681297     -1.24882456137565     -4.55376105835818
  C          -5.82154665224340     -3.29160090580808     -3.97206462639347
  C          -7.74785927544641     -1.94534320627520     -5.46749423734361
  H          -7.10753227903248     -0.17730464383719     -4.43044531860773
  C          -6.60982460600543     -3.98663980071726     -4.88662681954700
  H          -5.06513900909075     -3.82102305463316     -3.40049331146809
  C          -7.57330954137718     -3.31803666926515     -5.63272918262217
  H          -8.49686644255383     -1.41680508703570     -6.04989990288748
  H          -6.46669237256032     -5.05573988141250     -5.01385999761618
  H          -8.18903670440555     -3.86314978796369     -6.34199058616829
  C          -4.29208603284848      0.36490134650226     -3.59710261725496
  C          -3.67987795205153      0.06817853967756     -4.81892219564978
  C          -4.37356901334056      1.69249591973279     -3.17282229321925
  C          -3.13502397585357      1.08743181057267     -5.59061220928988
  H          -3.64446338023870     -0.96036249416712     -5.17016870361985
  C          -3.82811658219512      2.71213628430928     -3.94818038138812
  H          -4.88706699604160      1.92145929581745     -2.23956499127808
  C          -3.20495391661536      2.40944448559592     -5.15437921314763
  H          -2.66234760704139      0.85205473159271     -6.53983018587178
  H          -3.89875248046562      3.74290063160196     -3.61326774003970
  H          -2.78294117121618      3.20421637252008     -5.76283423196899
  Ni         -6.30783057253065     -0.05194435904972     -0.97930280836018
  C          -7.66309823395516      1.06484626719846     -0.53136504472990
  C          -8.09496519897606      0.69547520196889     -1.75923909971980
  C          -7.99357855701922      2.29671482943786      0.19950455781207
  O          -8.74476339174536     -0.70505045325068      0.80426377765309
  C          -8.73181316981251      1.70380819480769     -2.70349729037784
  H          -8.21390963337961     -0.36791689819108     -2.00584053368272
  C          -8.33317195969410      3.38594401000940     -0.85214362878646
  H          -8.88320314701849      2.09294342068776      0.80966507878898
  H          -7.18875267497938      2.62138904042402      0.86665273285668
  S         -10.23532391002170     -0.81715538612482      0.63562498744294
  C          -9.32227460933847      2.86191162951988     -1.89182129018227
  H          -7.98216464317839      2.07439836277243     -3.41931046590431
  H          -9.51648957498227      1.20679162230831     -3.28449523310945
  H          -8.74687126682121      4.25403831486150     -0.32630731544511
  H          -7.40673964285356      3.71435104286453     -1.34429995740059
  O         -10.71530603885222     -2.19688184904825      0.45384558698517
  O         -10.81909037695899      0.22720089663601     -0.23468264374104
  C         -10.83435486086221     -0.33785041783567      2.36623720176146
  H         -10.22053209853412      2.49954617637694     -1.37864664537477
  H          -9.62320042505628      3.67077646951946     -2.56886884776739
  F         -12.17156924849190     -0.37677275767655      2.45478125499906
  F         -10.43261011724222      0.91922209369740      2.67735427006073
  F         -10.32454795950546     -1.16575399517321      3.29941146718276
*

