%nprocshared=24
%mem=115GB
%chk=NidppfPptol3_bb_m06
#p M06/genecp nosymm scf(maxcyc=400,XQC) gfinput gfprint pop=full sp SCRF(SMD,Solvent=Benzene)

Ni(dppf)(P(p-tol)3) bb

0 1
 Ni                -0.21188900    0.65396000   -0.15801900
 Fe                 2.82522200    2.75351600   -1.83895700
 P                  1.17585000    1.83479500    0.99869600
 P                  0.01345300    0.88051100   -2.30053800
 C                  2.75384600    2.16651900    0.12827000
 C                  1.11473400    2.24721500   -2.87048200
 C                 -1.47657800    1.13992000   -3.37622000
 C                 -2.18009900    0.04075100   -3.89735100
 H                 -1.79783800   -0.96421600   -3.75196200
 C                 -3.37486300    0.22335600   -4.59437800
 H                 -3.89939500   -0.64150900   -4.99372300
 C                 -3.89346900    1.50675600   -4.78189900
 H                 -4.82428800    1.64857600   -5.32457700
 C                 -3.20269300    2.60660700   -4.26881100
 H                 -3.59207200    3.61120500   -4.41438100
 C                 -2.00620500    2.42535900   -3.57251900
 H                 -1.47867900    3.29387600   -3.19013100
 C                  0.80725600   -0.58926700   -3.09567800
 C                  0.97080600   -0.71487000   -4.48462400
 H                  0.60350000    0.06860000   -5.14170200
 C                  1.58590500   -1.84394400   -5.02663800
 H                  1.70539300   -1.92960500   -6.10372200
 C                  2.04213200   -2.86543300   -4.18764700
 H                  2.51879100   -3.74542600   -4.61169600
 C                  1.87184100   -2.75752400   -2.80621100
 H                  2.20920500   -3.55450700   -2.14875500
 C                  1.25359100   -1.62759200   -2.26660000
 H                  1.09178100   -1.54698900   -1.19523400
 C                  1.02878300    3.58700700   -2.35398600
 H                  0.32151200    3.93189300   -1.61363200
 C                  2.08696800    4.36159500   -2.91219700
 H                  2.30731600    5.39469700   -2.67717700
 C                  2.84780900    3.51142900   -3.76797100
 H                  3.75170300    3.78396700   -4.29753700
 C                  2.25173800    2.21545600   -3.74692500
 H                  2.62962200    1.33834100   -4.25214100
 C                  3.39987200    1.16566200   -0.67706300
 H                  3.02846800    0.16237800   -0.83880100
 C                  4.54915000    1.74733700   -1.28636800
 H                  5.21195800    1.25748000   -1.98762000
 C                  4.62324200    3.11169100   -0.87196200
 H                  5.35210500    3.83911100   -1.20573300
 C                  3.52515900    3.36981400    0.00198500
 H                  3.27320800    4.32288000    0.44596400
 C                  0.56381100    3.52901300    1.42020500
 C                  1.21861000    4.37829100    2.32448300
 H                  2.12501700    4.03949200    2.81921100
 C                  0.70483300    5.64621200    2.60258500
 H                  1.22215000    6.29733900    3.30269700
 C                 -0.47653300    6.07561300    1.99037600
 H                 -0.87711700    7.06123800    2.21265600
 C                 -1.14700900    5.23045400    1.10299600
 H                 -2.07335200    5.55234300    0.63421300
 C                 -0.62908900    3.96427700    0.82254300
 H                 -1.14857000    3.29235100    0.14172300
 C                  1.78208000    1.26065700    2.65430000
 C                  0.81800700    0.94668300    3.62715000
 H                 -0.23689800    1.06865700    3.39847300
 C                  1.19644100    0.44873200    4.87072900
 H                  0.43551000    0.19979200    5.60496200
 C                  2.54887000    0.24009900    5.16042500
 H                  2.84485200   -0.15752000    6.12802100
 C                  3.51448700    0.53874000    4.19903000
 H                  4.56791600    0.37791200    4.41534800
 C                  3.13468500    1.05113900    2.95415100
 H                  3.89565100    1.28379500    2.21530500
 P                 -1.42128500   -0.84672700    0.82670200
 C                 -2.88198700   -0.16247100    1.72847700
 C                 -2.82846300    1.17716500    2.14267800
 C                 -4.03377000   -0.90570200    2.02614700
 C                 -3.88313800    1.74947400    2.85165700
 H                 -1.95321300    1.77134100    1.89672300
 C                 -5.08739600   -0.32732600    2.73429400
 H                 -4.10815500   -1.93976800    1.70063300
 C                 -5.03118300    1.00730000    3.15948000
 H                 -3.81526000    2.79003700    3.16264800
 H                 -5.97031800   -0.92207100    2.95997400
 C                 -2.19731400   -2.20733100   -0.15526200
 C                 -2.98168400   -1.82695400   -1.25702600
 C                 -2.01117700   -3.57268000    0.08887900
 C                 -3.56547600   -2.78245300   -2.08117200
 H                 -3.11962900   -0.77157600   -1.47574500
 C                 -2.58849300   -4.52905400   -0.75269600
 H                 -1.41701600   -3.89618100    0.93846400
 C                 -3.37177900   -4.15387300   -1.84872100
 H                 -4.17079600   -2.45998100   -2.92628600
 H                 -2.42736100   -5.58568200   -0.54824300
 C                 -0.49843400   -1.76870600    2.13696300
 C                 -1.07277500   -2.27011600    3.31136000
 C                  0.88734700   -1.91190800    1.96186100
 C                 -0.27860100   -2.87922800    4.28575600
 H                 -2.14099400   -2.16973400    3.48036800
 C                  1.67268900   -2.53213700    2.92699200
 H                  1.35306800   -1.48317400    1.07823300
 C                  1.10399700   -3.01300700    4.11475400
 H                 -0.74128700   -3.24586200    5.19989500
 H                  2.74748900   -2.60624900    2.77919500
 C                 -6.19078500    1.63821700    3.89391100
 H                 -5.85292800    2.42569700    4.57647100
 H                 -6.89908800    2.09810000    3.19150400
 H                 -6.74777500    0.89751300    4.47813700
 C                 -3.97086500   -5.18396100   -2.77717800
 H                 -3.39839200   -5.25472000   -3.71187800
 H                 -3.98012300   -6.18004600   -2.32211800
 H                 -5.00114600   -4.92653700   -3.04997100
 C                  1.97761200   -3.60060800    5.19616100
 H                  2.53524300   -2.80567100    5.70920000
 H                  1.38886900   -4.13497000    5.94914900
 H                  2.71626200   -4.29778200    4.78346100

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