%nprocshared=28
%mem=115GB
%chk=SN2_Ni_2.chk
#p opt freq b3lyp/genecp scrf=(solvent=generic,read,pcm)
empiricaldispersion=gd3bj scf=xqc

SN2_Ni_2

1 2
 Ni                -1.65629200   -0.10873500   -0.30807600
 N                 -1.31999900    1.92513400   -0.45131200
 N                 -2.97214600    0.40772700    1.23501700
 N                 -2.30533400   -2.09461200   -0.28099200
 N                 -0.65253800   -0.67522200   -2.05783600
 C                 -1.37706100   -2.85028400   -1.15207900
 H                 -0.44540500   -3.00402800   -0.59912700
 H                 -1.78159900   -3.83605600   -1.40934000
 C                 -1.13495300   -2.03263700   -2.41769700
 H                 -2.07604800   -1.91473200   -2.96446400
 H                 -0.42684200   -2.54332100   -3.07883500
 C                 -2.62755600    1.79016400    1.63755400
 H                 -3.43610900    2.24908400    2.21818100
 H                 -1.73942800    1.75232700    2.27395300
 C                 -2.35037700    2.60074600    0.37591700
 H                 -3.26604500    2.68206200   -0.21995600
 H                 -2.02578100    3.61308600    0.64051100
 C                 -3.11913300   -0.55374100    2.35081800
 H                 -3.84283400   -0.16450400    3.07817900
 H                 -2.15453700   -0.62683300    2.86161600
 C                 -3.58546000   -1.92884400    1.86322400
 H                 -3.82486300   -2.52849500    2.74763300
 H                 -4.52784000   -1.81992500    1.30852200
 C                 -2.58846200   -2.73363200    1.02518900
 H                 -2.98591600   -3.74260100    0.85850900
 H                 -1.64037600   -2.85064400    1.55859100
 C                 -0.78832800    0.31095700   -3.15811700
 H                 -0.21938100   -0.03700400   -4.02940800
 H                 -1.84499100    0.34132500   -3.44445700
 C                 -0.31560400    1.70627800   -2.74503200
 H                  0.68080900    1.65436700   -2.28731300
 H                 -0.19877700    2.29742800   -3.65972000
 C                 -1.27687100    2.46571700   -1.83069700
 H                 -2.29076600    2.42077700   -2.24311300
 H                 -0.98551100    3.52324400   -1.78834500
 H                 -0.40679700    2.14679800   -0.01039700
 H                  0.33796600   -0.74187900   -1.83194200
 H                 -3.87103500    0.44855800    0.74708200
 H                 -3.19732400   -2.02160500   -0.77923300
 C                 -0.04174700   -0.38374500    1.01305400
 H                 -0.18488300    0.53019000    1.58472100
 C                  1.29980400   -0.48813800    0.37692200
 H                  1.41210200   -1.39881000   -0.22027100
 H                  1.50776400    0.39014700   -0.24011900
 C                  2.38339400   -0.51693100    1.50544900
 H                  2.21690300   -1.39107100    2.14322100
 H                  2.25670400    0.38436200    2.11092500
 C                  3.76401900   -0.55420000    0.89803200
 C                  4.36244100    0.63115400    0.44661600
 C                  4.44951700   -1.76438500    0.73649700
 C                  5.62537900    0.60534900   -0.14554800
 H                  3.82576400    1.56951600    0.56561000
 C                  5.71409900   -1.79207800    0.14419600
 H                  3.99190000   -2.68827100    1.08233700
 C                  6.30533700   -0.60671400   -0.29837400
 H                  6.08154400    1.53116500   -0.48537500
 H                  6.23721100   -2.73763000    0.03135300
 H                  7.28954000   -0.62638800   -0.75775600
 Cl                 1.22845100    3.00547300    1.08779700
 H                 -0.41311200   -1.28051500    1.50212700

C H N Cl
6-31G(d)
****
Ni
lanl2dz
****

Ni
lanl2dz

eps=43.310
epsinf=1.880









