%nprocshared=24
%mem=115GB
%chk=NidppfNMe3_bb_m06
#p M06/genecp sp nosymm scf(maxcyc=400,XQC) gfinput gfprint pop=full SCRF(SMD,Solvent=Benzene)

Ni(dppf)(NMe3) bb

0 1
 Ni                -0.12133900    0.66711800   -0.18060300
 Fe                 2.83111900    2.85483900   -1.84377600
 P                  1.17605800    1.88920500    0.97520800
 P                  0.09009900    0.87476000   -2.28107600
 C                  2.76278700    2.28095800    0.13120700
 C                  1.14262200    2.27083400   -2.87226000
 C                 -1.39879700    1.05353300   -3.38038700
 C                 -2.17590100   -0.08407300   -3.66639900
 H                 -1.82919200   -1.06356300   -3.34752900
 C                 -3.37324700    0.02303900   -4.37203800
 H                 -3.95105200   -0.87153100   -4.59192700
 C                 -3.82802200    1.27433700   -4.79975600
 H                 -4.76281200    1.35993100   -5.34741600
 C                 -3.06712600    2.41078200   -4.52206700
 H                 -3.40545900    3.38798800   -4.85827300
 C                 -1.86276700    2.30241000   -3.82142700
 H                 -1.27774900    3.19624900   -3.62803400
 C                  0.94463800   -0.56742000   -3.07984700
 C                  1.02193800   -0.74674700   -4.46985500
 H                  0.55412000   -0.02200200   -5.13053900
 C                  1.68456900   -1.85138200   -5.00771500
 H                  1.73566600   -1.97844000   -6.08620900
 C                  2.27975600   -2.79364200   -4.16344400
 H                  2.79501500   -3.65322100   -4.58417800
 C                  2.20262500   -2.63077300   -2.77847700
 H                  2.65672200   -3.36351300   -2.11605900
 C                  1.53430400   -1.52707900   -2.24365600
 H                  1.45499400   -1.39620900   -1.16594000
 C                  1.00962600    3.61704400   -2.38405300
 H                  0.28396300    3.95137100   -1.65633100
 C                  2.04559700    4.41360200   -2.95405600
 H                  2.23190000    5.45800000   -2.74013400
 C                  2.83788900    3.57066300   -3.78895600
 H                  3.73492800    3.86171300   -4.32044900
 C                  2.28288500    2.25698600   -3.74403800
 H                  2.68674300    1.38127800   -4.23201000
 C                  3.47326600    1.31124400   -0.65805700
 H                  3.15917600    0.28905500   -0.81783000
 C                  4.59831000    1.94829500   -1.25834700
 H                  5.29637400    1.48807800   -1.94539700
 C                  4.59310300    3.31747100   -0.85545500
 H                  5.28587700    4.08080900   -1.18601100
 C                  3.47051800    3.52281700    0.00101700
 H                  3.16194800    4.46694600    0.42724900
 C                  0.51675700    3.57137500    1.38650100
 C                  1.16000400    4.46086400    2.26098300
 H                  2.08344300    4.16030800    2.74856100
 C                  0.61616200    5.72061500    2.51785600
 H                  1.12590000    6.40185800    3.19460800
 C                 -0.58337800    6.10447600    1.91095600
 H                 -1.00618000    7.08517400    2.11325400
 C                 -1.24226700    5.22018200    1.05354400
 H                 -2.18166300    5.50805600    0.58835800
 C                 -0.69590000    3.96044200    0.79801100
 H                 -1.20152600    3.25837100    0.13731100
 C                  1.78446200    1.34892200    2.64764300
 C                  0.88603300    1.37308200    3.73057200
 H                 -0.09492200    1.82612000    3.60197400
 C                  1.23959700    0.84153400    4.96963000
 H                  0.53318700    0.88064700    5.79540300
 C                  2.49938800    0.26123200    5.15118200
 H                  2.77552500   -0.15774500    6.11515200
 C                  3.39921400    0.22895800    4.08477000
 H                  4.38419900   -0.21230800    4.21740200
 C                  3.04717400    0.76956800    2.84472100
 H                  3.76268800    0.74466200    2.02797200
 N                 -1.31478800   -0.75709500    0.72027700
 C                 -1.96856300   -1.61745600   -0.28214300
 H                 -2.56708800   -0.99592600   -0.95080200
 H                 -1.19878900   -2.11502300   -0.87666700
 H                 -2.61492600   -2.37850100    0.19280100
 C                 -2.33006300   -0.02060100    1.49415200
 H                 -3.02426500   -0.70762800    2.01085100
 H                 -1.82722000    0.60873500    2.23122500
 H                 -2.89939500    0.62162400    0.81692700
 C                 -0.48253700   -1.57396300    1.62244200
 H                  0.29566500   -2.07029600    1.03667300
 H                 -0.00102400   -0.92608200    2.35678100
 H                 -1.08439900   -2.34083300    2.14268800

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