%nprocshared=24
%mem=115GB
%chk=NidppfPC6H4OMe3_bb_m06
#p M06/genecp nosymm scf(maxcyc=400,XQC) gfinput gfprint pop=full sp SCRF(SMD,Solvent=Benzene)

Ni(dppf)(P(C6H4OMe)3) bb

0 1
 Ni                -0.24629800    0.61769500   -0.16707400
 Fe                 2.77154200    2.73835400   -1.86629900
 P                  1.19225600    1.74452800    0.98279200
 P                 -0.05563200    0.88287100   -2.30923800
 C                  2.75100800    2.09298400    0.08375100
 C                  1.03475400    2.26372600   -2.86703000
 C                 -1.55469800    1.15852000   -3.36876800
 C                 -2.25861100    0.06970700   -3.91070700
 H                 -1.87298900   -0.93750200   -3.79154800
 C                 -3.45891100    0.26462600   -4.59501800
 H                 -3.98345200   -0.59249500   -5.01058500
 C                 -3.98247700    1.55048200   -4.74870700
 H                 -4.91763000    1.70196400   -5.28124400
 C                 -3.29142400    2.64028200   -4.21476600
 H                 -3.68500500    3.64675200   -4.33376300
 C                 -2.08956100    2.44658500   -3.53131800
 H                 -1.56181200    3.30739000   -3.13183900
 C                  0.73498000   -0.57056900   -3.13773200
 C                  0.88506500   -0.67353400   -4.52998900
 H                  0.50475500    0.11685200   -5.17113500
 C                  1.50287000   -1.78942100   -5.09591500
 H                  1.61174800   -1.85730600   -6.17538600
 C                  1.97519000   -2.82046700   -4.27792700
 H                  2.45454200   -3.68977900   -4.72059800
 C                  1.81715300   -2.73599500   -2.89334400
 H                  2.16720800   -3.54053300   -2.25184700
 C                  1.19582400   -1.61943600   -2.33001700
 H                  1.04343400   -1.55650200   -1.25600900
 C                  0.96229500    3.58714300   -2.30821800
 H                  0.27393000    3.90822200   -1.53998700
 C                  2.00586300    4.37912400   -2.86931100
 H                  2.23253400    5.40459000   -2.60830100
 C                  2.74376900    3.55616100   -3.77061900
 H                  3.63376400    3.84528600   -4.31477400
 C                  2.14809400    2.25980800   -3.77398400
 H                  2.51287600    1.39906100   -4.31562600
 C                  3.37056300    1.11476800   -0.76888900
 H                  2.99128100    0.11804000   -0.95082400
 C                  4.50531400    1.71068600   -1.39162300
 H                  5.14633900    1.23990200   -2.12543300
 C                  4.59659800    3.06150000   -0.93822200
 H                  5.31928300    3.79620200   -1.26950400
 C                  3.52400500    3.29663500   -0.02702000
 H                  3.28892500    4.23649700    0.45293100
 C                  0.61434200    3.42927700    1.48290500
 C                  1.30341800    4.23436300    2.40212100
 H                  2.21744900    3.86497000    2.85945300
 C                  0.81412600    5.49673300    2.74251100
 H                  1.35768000    6.11320000    3.45404800
 C                 -0.37638800    5.96478000    2.17817400
 H                 -0.75823700    6.94553700    2.44950900
 C                 -1.08018500    5.16396300    1.27567700
 H                 -2.01392100    5.51526900    0.84426800
 C                 -0.58654300    3.90344400    0.93285000
 H                 -1.13301500    3.26497200    0.24110600
 C                  1.83344000    1.09855600    2.59769500
 C                  0.89608300    0.81911600    3.60682900
 H                 -0.15683500    1.02532900    3.43647600
 C                  1.29567900    0.24858200    4.81197800
 H                  0.55342000    0.02811800    5.57414800
 C                  2.64028800   -0.07125400    5.02572000
 H                  2.94953200   -0.54041100    5.95593000
 C                  3.57899800    0.19909400    4.03055200
 H                  4.62633300   -0.04702100    4.18778900
 C                  3.18022200    0.78594600    2.82521200
 H                  3.92128600    0.99265100    2.05892300
 P                 -1.47041100   -0.86963100    0.82693200
 C                 -2.88964500   -0.16090600    1.77020100
 C                 -2.78682400    1.16804600    2.22128000
 C                 -4.06264100   -0.86604400    2.06282400
 C                 -3.80477900    1.76140000    2.95457700
 H                 -1.89676700    1.73973400    1.97732200
 C                 -5.09903000   -0.28235100    2.79760000
 H                 -4.18013600   -1.88642600    1.70815400
 C                 -4.97012900    1.03726900    3.25049400
 H                 -3.72729500    2.78808700    3.29926700
 H                 -5.99375500   -0.85932300    3.00241800
 C                 -2.30269300   -2.19373000   -0.15551100
 C                 -3.06620600   -1.78083800   -1.26386700
 C                 -2.18875100   -3.56394300    0.09224800
 C                 -3.69797900   -2.70131600   -2.08487800
 H                 -3.14757800   -0.72153500   -1.49054600
 C                 -2.80787000   -4.50778100   -0.73760200
 H                 -1.60901900   -3.91366700    0.94146500
 C                 -3.56764400   -4.07701600   -1.82999100
 H                 -4.28493600   -2.38257600   -2.94090700
 H                 -2.68907700   -5.56306900   -0.51892500
 C                 -0.54345300   -1.83259800    2.10101000
 C                 -1.09957400   -2.31946300    3.28735000
 C                  0.83512800   -2.02383900    1.89159600
 C                 -0.31445600   -2.96390900    4.24939300
 H                 -2.15820200   -2.17979900    3.48661000
 C                  1.62480200   -2.67573900    2.82481300
 H                  1.29514800   -1.60350200    1.00131900
 C                  1.05575400   -3.13603000    4.02161800
 H                 -0.77763900   -3.30930900    5.16681100
 H                  2.69364600   -2.79247200    2.68073800
 O                 -5.91503900    1.70747900    3.97166800
 O                  1.92413600   -3.71628100    4.90093500
 O                 -4.21403400   -4.90242500   -2.70599500
 C                 -4.10116000   -6.30227000   -2.51336600
 H                 -4.67733200   -6.76459200   -3.31752500
 H                 -3.05650000   -6.63731400   -2.57706800
 H                 -4.51753600   -6.61375200   -1.54509300
 C                 -7.12225900    1.03370300    4.28829900
 H                 -7.72371100    1.74603200    4.85659000
 H                 -7.67044400    0.73754900    3.38330000
 H                 -6.93955200    0.14213900    4.90414500
 C                  1.42620800   -4.12139600    6.16457300
 H                  2.28266000   -4.51975100    6.71244800
 H                  1.00101300   -3.27433000    6.72093200
 H                  0.66243700   -4.90585200    6.06973900

Ni Fe O P C H 0
6-311+G(d,p)
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