%nprocshared=24
%mem=115GB
%chk=NidppfPOPh3_BrR_t_s31_t_ossts_bbt_m06
#p M06/genecp nosymm scf(maxcyc=400,XQC) gfinput gfprint pop=full sp scrf(smd,solvent=benzene)

Ni(dppf)(P(OPh)3)(BrR) triplet - scan for oss ts - s31 sp t - opt oss ts - sp bbt m06

0 3
 Ni                -0.04524100    1.95713400    0.11773200
 Fe                 3.82836100    2.97388100   -0.74586300
 P                  1.28498600    3.30752200    1.45420700
 P                  1.08610000    1.21174600   -1.73681200
 C                  3.07317500    3.06679000    1.15119800
 C                  2.49551900    2.30945500   -2.13672300
 C                  0.24243500    1.21613700   -3.39264000
 C                 -0.82048000    2.10602500   -3.59163800
 H                 -1.16017300    2.72161300   -2.76644000
 C                 -1.45873400    2.18728800   -4.83119800
 H                 -2.28682800    2.87877600   -4.96374600
 C                 -1.04236900    1.37574400   -5.88820300
 H                 -1.54314100    1.43066800   -6.85137100
 C                  0.02669100    0.49471200   -5.70240700
 H                  0.36326800   -0.13470700   -6.52231800
 C                  0.67049900    0.42079200   -4.46700700
 H                  1.49892700   -0.26862900   -4.33872800
 C                  1.79315800   -0.49954100   -1.68537900
 C                  0.93607100   -1.57015800   -1.99462600
 H                 -0.09331300   -1.37883800   -2.26725400
 C                  1.40133200   -2.88403800   -1.99595400
 H                  0.71366700   -3.68632700   -2.24863500
 C                  2.73463500   -3.16018700   -1.68349500
 H                  3.10142000   -4.18327400   -1.69460500
 C                  3.58584600   -2.11009300   -1.34028600
 H                  4.61935400   -2.30997600   -1.06994000
 C                  3.11912300   -0.79376400   -1.33126700
 H                  3.79631500    0.00106300   -1.05038300
 C                  2.36747100    3.72957500   -1.96040100
 H                  1.48682000    4.22636800   -1.58354500
 C                  3.60738700    4.34428400   -2.28716600
 H                  3.83425500    5.39797600   -2.19406500
 C                  4.51379800    3.31710900   -2.68396300
 H                  5.55377200    3.45194800   -2.95158900
 C                  3.83064400    2.06869100   -2.61173200
 H                  4.26159900    1.10604500   -2.84187800
 C                  3.64382300    1.77190900    0.91435900
 H                  3.09512200    0.84229600    0.94564200
 C                  5.02342700    1.93620200    0.60190700
 H                  5.71151400    1.14412900    0.33654100
 C                  5.32338500    3.33166900    0.64497500
 H                  6.27674600    3.78617300    0.40871800
 C                  4.12873000    4.03006000    0.99045800
 H                  4.01343500    5.10254400    1.05635100
 C                  1.15947000    5.15424400    1.36717900
 C                  1.78338400    5.97358700    2.32223800
 H                  2.31886400    5.52232300    3.15261800
 C                  1.71497000    7.36317900    2.21939900
 H                  2.20589600    7.98462700    2.96396300
 C                  1.00626800    7.95448200    1.16843600
 H                  0.94625800    9.03698400    1.09231700
 C                  0.36504100    7.14757700    0.22663400
 H                 -0.20286100    7.59762400   -0.58337000
 C                  0.44208000    5.75595900    0.32641400
 H                 -0.08285400    5.13026900   -0.38644100
 C                  1.16377200    3.04612700    3.27841900
 C                 -0.11620700    3.02410300    3.85226600
 H                 -0.99238500    3.19693200    3.23668600
 C                 -0.27260000    2.75754200    5.21237100
 H                 -1.27139900    2.73428700    5.63530200
 C                  0.84359800    2.51271200    6.01596100
 H                  0.71731800    2.29352500    7.07307300
 C                  2.12293100    2.55266500    5.45611600
 H                  2.99727000    2.37254700    6.07686500
 C                  2.28324400    2.82092700    4.09474300
 H                  3.27953700    2.83669200    3.66340500
 P                 -0.88405600    0.22869300    1.18929300
 O                 -2.27906300   -0.45074200    0.60012200
 O                 -0.13855100   -1.22576500    1.52261200
 O                 -1.49584500    0.66063400    2.65889900
 C                 -2.32572100   -1.05838700   -0.64802200
 C                 -2.49229800   -0.27974100   -1.79320600
 C                 -2.24758200   -2.44997100   -0.71929600
 C                 -2.57876000   -0.91178500   -3.03626400
 H                 -2.52306300    0.79904500   -1.69644700
 C                 -2.34863000   -3.07089700   -1.96555300
 H                 -2.10365300   -3.01488100    0.19518700
 C                 -2.51071700   -2.30483300   -3.12518300
 H                 -2.67312800   -0.30677200   -3.93282500
 H                 -2.29330800   -4.15445300   -2.03060300
 H                 -2.57550800   -2.79146700   -4.09435300
 C                  1.14464900   -1.31766600    2.03008200
 C                  1.65134500   -0.40890100    2.96314300
 C                  1.91176900   -2.40059600    1.60074900
 C                  2.94586600   -0.58830100    3.45581600
 H                  1.05376200    0.42968800    3.29487100
 C                  3.20003000   -2.57075100    2.10392100
 H                  1.49645500   -3.07357700    0.86038000
 C                  3.72493900   -1.66585000    3.03197200
 H                  3.33429600    0.12845600    4.17253200
 H                  3.79843200   -3.40933300    1.75834800
 H                  4.73049700   -1.80063700    3.42048000
 C                 -2.14381600   -0.18288400    3.56267900
 C                 -1.46717600   -0.54011100    4.72869700
 C                 -3.46325100   -0.58254800    3.34188200
 C                 -2.12130300   -1.31971100    5.68409200
 H                 -0.45012800   -0.19996900    4.88017900
 C                 -4.10429300   -1.36306600    4.30523400
 H                 -3.96270300   -0.28761700    2.42795300
 C                 -3.43852000   -1.73494500    5.47595700
 H                 -1.59644300   -1.60119400    6.59305200
 H                 -5.13042100   -1.67925800    4.13751300
 H                 -3.94401400   -2.34199900    6.22186300
 Br                -2.05259200    3.23343700   -0.33646600
 C                 -3.88309500    2.68321700    1.25308500
 H                 -3.28276700    2.09871900    1.94121300
 H                 -4.48757100    2.10633800    0.55727400
 C                 -4.44754200    3.98554200    1.74824600
 H                 -5.42934800    3.78918900    2.21498900
 H                 -4.65390100    4.64470200    0.89377900
 C                 -3.55513800    4.68683600    2.75189600
 C                 -2.57242800    5.59351000    2.33442500
 C                 -3.68021100    4.41928000    4.12228400
 C                 -1.73608600    6.21929900    3.26024000
 H                 -2.44884500    5.79567300    1.27544300
 C                 -2.85207000    5.05011200    5.05290800
 H                 -4.43773200    3.71562200    4.46179400
 C                 -1.87495500    5.95069200    4.62308900
 H                 -0.97285200    6.90730400    2.91154400
 H                 -2.96812500    4.83546600    6.11242300
 H                 -1.22079400    6.43265200    5.34463300

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