%nprocshared=24
%mem=110GB
%chk=NidppfPC6H4OMe3_BrR_bb_m06
#p M06/genecp nosymm scf(maxcyc=400,XQC) gfinput gfprint pop=full sp SCRF(SMD,Solvent=Benzene)

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

0 1
 Ni                -0.58860700    0.98154500   -0.48967500
 Fe                 2.62291800    3.02149500   -2.20386300
 P                  0.69175900    2.33242800    0.60429400
 P                  0.26514200    0.52666300   -2.43803600
 C                  2.25257200    2.95242000   -0.17318000
 C                  1.29434200    1.82772300   -3.22881700
 C                 -0.75203500   -0.04220300   -3.87827500
 C                 -1.41573300   -1.27572000   -3.77804000
 H                 -1.28106900   -1.88884300   -2.89077000
 C                 -2.26331400   -1.71605200   -4.79213100
 H                 -2.77353200   -2.67001200   -4.69000500
 C                 -2.47987100   -0.92040300   -5.92089300
 H                 -3.15108800   -1.25717200   -6.70647000
 C                 -1.83113900    0.31078600   -6.02962800
 H                 -1.98853000    0.93552200   -6.90533600
 C                 -0.96764000    0.74486100   -5.01960100
 H                 -0.45809000    1.69740000   -5.12589900
 C                  1.49476700   -0.85636400   -2.29956900
 C                  1.95083100   -1.58397800   -3.41006800
 H                  1.56212100   -1.35621100   -4.39847000
 C                  2.89190900   -2.60341800   -3.25307600
 H                  3.23506800   -3.15874100   -4.12235800
 C                  3.38823200   -2.91337700   -1.98350500
 H                  4.11725500   -3.71051000   -1.86294700
 C                  2.93528100   -2.20188800   -0.87023000
 H                  3.30052300   -2.44494300    0.12407000
 C                  1.99472100   -1.18270000   -1.02981100
 H                  1.62276900   -0.64617700   -0.16174200
 C                  0.91042500    3.20957500   -3.31834900
 H                 -0.02154200    3.61931500   -2.95871300
 C                  1.96673300    3.93538300   -3.94219900
 H                  1.98878800    5.00421700   -4.11050500
 C                  3.01656900    3.01527500   -4.23790500
 H                  3.98113500    3.26447000   -4.66140300
 C                  2.60453200    1.72077700   -3.80533200
 H                  3.19811600    0.81828900   -3.84375000
 C                  3.34853200    2.09200600   -0.52434100
 H                  3.37327300    1.01936400   -0.39493500
 C                  4.37490600    2.88322300   -1.11721800
 H                  5.30517800    2.51056300   -1.52600000
 C                  3.92405000    4.23621700   -1.14849100
 H                  4.45168800    5.07517200   -1.58374300
 C                  2.62412300    4.28152700   -0.56176300
 H                  2.00245700    5.16015200   -0.46580700
 C                 -0.08488200    3.94537200    1.08096000
 C                 -0.23606000    4.39581900    2.40026700
 H                  0.12399400    3.78980400    3.22529400
 C                 -0.83498000    5.63125100    2.66692600
 H                 -0.94197300    5.96284600    3.69668300
 C                 -1.28790100    6.43785000    1.62214400
 H                 -1.74932400    7.39872800    1.83133200
 C                 -1.16424400    5.98802400    0.30394400
 H                 -1.52545000    6.60172300   -0.51764300
 C                 -0.58670800    4.74684200    0.03820800
 H                 -0.50875100    4.39589700   -0.98635900
 C                  1.44665600    1.69682300    2.17561900
 C                  1.11189500    0.40339000    2.59678100
 H                  0.39826300   -0.17310800    2.01926500
 C                  1.68789300   -0.14756600    3.74452500
 H                  1.40891500   -1.15271700    4.04960900
 C                  2.60968900    0.59392100    4.48403400
 H                  3.06031400    0.17131400    5.37851700
 C                  2.96071800    1.88320600    4.06725600
 H                  3.68519400    2.46038000    4.63632700
 C                  2.39014800    2.42785800    2.91725100
 H                  2.67917600    3.42253400    2.58815100
 P                 -2.20650800   -0.14405700    0.43134400
 C                 -3.15720900    0.64342000    1.81141300
 C                 -2.42862400    1.39527900    2.75327500
 C                 -4.54327000    0.56094100    1.97556700
 C                 -3.05509300    2.01336800    3.82371700
 H                 -1.35570800    1.49787600    2.63684400
 C                 -5.19352400    1.20032300    3.03589500
 H                 -5.14183400    0.00293800    1.26281800
 C                 -4.44903500    1.93017700    3.96695200
 H                 -2.49325200    2.60101700    4.54320800
 H                 -6.27301700    1.13974400    3.10668400
 C                 -3.53765200   -0.86511700   -0.62153200
 C                 -3.79378300   -0.26621400   -1.86505100
 C                 -4.29984800   -1.98122700   -0.25337600
 C                 -4.79808500   -0.74036000   -2.69854100
 H                 -3.17419100    0.56246500   -2.18967700
 C                 -5.30394100   -2.48106200   -1.08639600
 H                 -4.10890200   -2.47470200    0.69622000
 C                 -5.55970500   -1.85305300   -2.31443800
 H                 -4.98140700   -0.28830900   -3.66773800
 H                 -5.87024900   -3.35102100   -0.77348000
 C                 -1.51524800   -1.65484900    1.24639700
 C                 -1.70307900   -1.98250100    2.59251900
 C                 -0.66149300   -2.47278700    0.48075500
 C                 -1.05398800   -3.07939500    3.17311500
 H                 -2.35168100   -1.37222300    3.21301500
 C                 -0.01526300   -3.56470000    1.03888300
 H                 -0.48074600   -2.22523300   -0.56024000
 C                 -0.20211800   -3.87321600    2.39646300
 H                 -1.22232400   -3.29731000    4.22177200
 H                  0.65715600   -4.18079600    0.45021700
 Br                -2.85802000    3.20868000   -3.27134800
 C                 -3.79397900    4.04489600   -1.71584000
 H                 -3.17609500    4.89151600   -1.41554600
 H                 -4.74630200    4.40490200   -2.10812300
 C                 -3.97632800    3.05023000   -0.57280000
 H                 -4.52290300    2.17341900   -0.93216300
 H                 -2.99381700    2.70311800   -0.23416100
 C                 -4.73336800    3.72488500    0.54990700
 C                 -6.13260000    3.80736500    0.51736900
 C                 -4.04716600    4.32257500    1.61201900
 C                 -6.83053800    4.47722800    1.52289400
 H                 -6.67622000    3.33566700   -0.29901400
 C                 -4.74043800    4.99371000    2.61939800
 H                 -2.96881700    4.23904100    1.66071700
 C                 -6.13339400    5.07821500    2.57589300
 H                 -7.91575600    4.53216400    1.48486100
 H                 -4.18955800    5.43606700    3.44461400
 H                 -6.67408300    5.60346200    3.35924100
 O                 -6.51022800   -2.25644900   -3.20790800
 O                 -4.97489200    2.60937600    5.02627200
 O                  0.49165900   -4.95502200    2.85716800
 C                 -7.30370100   -3.38541700   -2.88227400
 H                 -7.98513100   -3.52676700   -3.72366700
 H                 -6.69163100   -4.28940200   -2.75657100
 H                 -7.88896000   -3.22014600   -1.96693400
 C                 -6.38533900    2.60714100    5.18533000
 H                 -6.58816000    3.21906900    6.06690200
 H                 -6.88397400    3.04684200    4.31253400
 H                 -6.77082600    1.59202700    5.35444100
 C                  0.36111500   -5.30106400    4.22596700
 H                  0.99853400   -6.17437300    4.37794300
 H                  0.69841800   -4.48732800    4.88337300
 H                 -0.67543300   -5.56054400    4.48216700

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