%nprocshared=24
%mem=115GB
%chk=NidppfNMe3_BrR_t_sCBr_s32_t_ossts_bbt_m06
#p M06/genecp nosymm scf(maxcyc=400,XQC) gfinput gfprint pop=full sp scrf(smd,solvent=benzene)

Ni(dppf)(NMe3)(BrR) triplet - scan for oss ts - s32 sp t - oss ts - sp t bb M06

0 3
 Ni                -0.29502900   -0.05127700   -0.18912500
 Fe                 2.61840300    2.31685600   -1.94847600
 P                  1.43010400    0.82670200    0.88329400
 P                 -0.32329900    0.62491800   -2.33765900
 C                  2.83941300    1.33388200   -0.16719300
 C                  0.74202500    2.06499700   -2.74858300
 C                 -1.96106400    1.17037700   -3.02608800
 C                 -2.86775200    0.20826000   -3.50700100
 H                 -2.54801500   -0.82455400   -3.61665300
 C                 -4.16861700    0.56309300   -3.86413100
 H                 -4.84932500   -0.19744200   -4.23836700
 C                 -4.59425700    1.88887200   -3.74623300
 H                 -5.60812900    2.16591900   -4.02184200
 C                 -3.70134900    2.85544100   -3.27910500
 H                 -4.01602400    3.89281100   -3.19618800
 C                 -2.39814400    2.50079700   -2.92287400
 H                 -1.71743500    3.26882300   -2.56974000
 C                  0.20690100   -0.58131800   -3.63745300
 C                 -0.00357200   -0.33685400   -5.00643200
 H                 -0.50146600    0.57616600   -5.32016300
 C                  0.41542600   -1.25955800   -5.96375000
 H                  0.24796300   -1.05765500   -7.01865000
 C                  1.04401600   -2.44436000   -5.56610900
 H                  1.36351300   -3.16796100   -6.31164400
 C                  1.25173300   -2.69579600   -4.20993300
 H                  1.72966600   -3.61960400   -3.89533200
 C                  0.83926300   -1.76763500   -3.24860900
 H                  0.99383400   -1.96787400   -2.19419100
 C                  0.81314400    3.27361200   -1.97095200
 H                  0.25457100    3.48094600   -1.07034400
 C                  1.80510000    4.12361100   -2.54106200
 H                  2.11686100    5.08255500   -2.14819500
 C                  2.36611500    3.45105800   -3.66648800
 H                  3.18294000    3.80833000   -4.28016800
 C                  1.71427900    2.19031400   -3.79920900
 H                  1.94996600    1.42847100   -4.52791800
 C                  3.32153400    0.51561300   -1.24362700
 H                  2.92761600   -0.45209100   -1.51898500
 C                  4.37488600    1.21185400   -1.89809600
 H                  4.90779100    0.86448500   -2.77210200
 C                  4.55793400    2.46432300   -1.23831000
 H                  5.24748800    3.24519000   -1.53287400
 C                  3.61933200    2.54001200   -0.16642000
 H                  3.47099500    3.38217500    0.49518700
 C                  1.00743100    2.41165700    1.74425000
 C                  1.84267900    3.00819000    2.70104800
 H                  2.77770100    2.52674000    2.97354400
 C                  1.47493100    4.20846000    3.31260000
 H                  2.13102200    4.65964000    4.05264400
 C                  0.26624900    4.82684500    2.98056400
 H                 -0.01842600    5.75967600    3.46007100
 C                 -0.57870900    4.23601400    2.03796200
 H                 -1.52461800    4.70577000    1.78012200
 C                 -0.20940400    3.03435300    1.43101400
 H                 -0.86222200    2.56245100    0.70138600
 C                  2.31431500   -0.07735300    2.23613800
 C                  1.53866600   -0.67136000    3.24385400
 H                  0.45658100   -0.59930900    3.19341000
 C                  2.13964600   -1.37349400    4.28631300
 H                  1.52354300   -1.82764600    5.05815300
 C                  3.53156700   -1.50796700    4.32938300
 H                  4.00219600   -2.06269300    5.13694100
 C                  4.31054000   -0.93309400    3.32484900
 H                  5.39266500   -1.03728300    3.34662300
 C                  3.70660000   -0.22124000    2.28315200
 H                  4.32378800    0.20708700    1.50057700
 Br                 0.61901100   -2.49128100    0.38035500
 C                  1.91087200   -4.35284300    0.66742400
 H                  1.41553300   -4.81431400    1.51984800
 H                  1.77229500   -4.92962500   -0.24621900
 C                  3.30885800   -3.87229400    0.96059000
 H                  3.27375600   -3.18169600    1.81296000
 H                  3.90803700   -4.73463000    1.30667700
 C                  4.07149400   -3.20754700   -0.17333500
 C                  3.64710600   -3.23797500   -1.50631100
 C                  5.28218400   -2.55949000    0.11749200
 C                  4.41395900   -2.65672200   -2.52093200
 H                  2.70160200   -3.70495900   -1.75764300
 C                  6.05165200   -1.97758300   -0.88840100
 H                  5.61864300   -2.51278700    1.15044000
 C                  5.62225900   -2.03020800   -2.21760100
 H                  4.05390500   -2.68317400   -3.54560600
 H                  6.98434200   -1.47935500   -0.63595700
 H                  6.22019000   -1.57950900   -3.00557400
 C                 -2.80126600   -1.65052600   -0.26789500
 H                 -2.86961000   -1.36126000   -1.31730000
 H                 -2.14111200   -2.51414000   -0.17964000
 H                 -3.80849100   -1.91350400    0.09950500
 C                 -2.17416000   -0.87889700    1.93403600
 H                 -3.18020800   -1.10404700    2.33056800
 H                 -1.52554100   -1.74562900    2.06360700
 H                 -1.75048200   -0.03641000    2.48624300
 C                 -3.09580500    0.66166500    0.33809900
 H                 -4.12013200    0.45825600    0.69481400
 H                 -2.68293500    1.48902500    0.91928000
 H                 -3.13430900    0.94951900   -0.71200300
 N                 -2.23331300   -0.52496500    0.50151800

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