%nprocshared=24
%mem=124GB
#p opt=(modredundant,calcfc,ts,noeigentest) freq b3lyp/genecp
scrf=(smd,solvent=dichloromethane) nosymm pop=full empiricaldispersion=gd3
gfinput gfprint iop(1/8=3) scf=(maxcyc=400,xqc)

TS2-+-s-N

0 1
 C                 -0.70000002    0.72727272    0.00000000
 C                  0.54378698    1.31929472    2.03201500
 C                 -1.31728702   -0.45696128   -0.33324600
 H                 -2.03032402   -1.08058928    0.18041000
 C                  0.77425098    0.67620172    3.22730600
 H                  0.12070598    0.21956272    3.95281000
 N                  2.12267898    0.70559872    3.37425500
 N                 -0.82207202   -0.75320428   -1.56141100
 N                  0.03942598    0.17948072   -1.97728300
 N                  0.12249398    1.07842372   -1.02703800
 N                  1.75049898    1.68226272    1.51727400
 N                  2.70911998    1.31041172    2.33063500
 Cu                 2.14875898    2.02041872   -0.62507800
 O                 -1.83403702    0.94020972    2.03004100
 C                 -2.36291002    1.71663672    3.10576200
 H                 -2.95673802    2.56357972    2.74077400
 H                 -3.01204902    1.03900972    3.66682500
 H                 -1.57949102    2.09874272    3.77059000
 C                 -1.10878102   -1.89068628   -2.43053700
 H                 -0.14908502   -2.34701328   -2.68802100
 H                 -1.67306702   -2.60931728   -1.82896200
 C                  2.93385498    0.10733072    4.43004500
 H                  3.79605998    0.76250972    4.57693400
 H                  2.33500098    0.13808672    5.34543000
 C                 -1.87162002   -1.50078728   -3.68316000
 C                 -2.71465002   -0.38424528   -3.71642600
 C                 -1.73724102   -2.28983328   -4.83185600
 C                 -3.41441902   -0.06283928   -4.88186600
 H                 -2.81628802    0.24603772   -2.83716600
 C                 -2.44232802   -1.97411328   -5.99535600
 H                 -1.07024602   -3.14861228   -4.81753600
 C                 -3.28321802   -0.85750928   -6.02399000
 H                 -4.05946102    0.81178972   -4.89680100
 H                 -2.32584702   -2.59293328   -6.88121400
 H                 -3.82734502   -0.60615528   -6.93051200
 C                  3.38562898   -1.31201128    4.12379800
 C                  4.42617298   -1.85588728    4.88929200
 C                  2.79948298   -2.08627028    3.11794400
 C                  4.86887098   -3.15899828    4.65694900
 H                  4.89443998   -1.25403328    5.66508900
 C                  3.24639398   -3.38955128    2.88356300
 H                  2.02679398   -1.66953328    2.48194700
 C                  4.27852998   -3.93113728    3.65067400
 H                  5.67905198   -3.56788928    5.25512900
 H                  2.79677898   -3.97058128    2.08299900
 H                  4.63008598   -4.94164628    3.46057300
 N                  3.41582298    0.55393072   -1.18884600
 S                  2.95822598   -1.04340228   -0.90812000
 O                  1.90354098   -1.03097628    0.11880900
 O                  2.71212498   -1.81829728   -2.14494400
 C                  4.46493098   -1.68042928   -0.17067600
 C                  5.01738298   -1.01947628    0.93324200
 C                  5.03353098   -2.85025228   -0.67135500
 C                  6.15192798   -1.55132428    1.53562700
 H                  4.55661698   -0.11513028    1.31620100
 C                  6.16797498   -3.37362628   -0.04658500
 H                  4.59365598   -3.34269728   -1.53215700
 C                  6.73981398   -2.73773328    1.06279000
 H                  6.58155398   -1.05062328    2.39931600
 H                  6.61176098   -4.28985728   -0.42802800
 C                  7.94790398   -3.31124028    1.75974500
 H                  7.70033298   -3.59069228    2.79191000
 H                  8.32514898   -4.20251428    1.24854600
 H                  8.76093198   -2.57688128    1.81293500
 C                  3.24856998    1.55447072   -2.88259100
 C                  4.32632098    0.70756172   -2.33739800
 H                  4.53841198   -0.21099828   -2.88596200
 H                  3.28955498    2.59795672   -2.58255700
 C                  2.23688198    1.21558972   -3.84716000
 C                  1.21846098    2.17029072   -4.06974300
 C                  2.21911498    0.00592672   -4.57280100
 C                  0.20321198    1.91885772   -4.98343900
 H                  1.22232398    3.08565472   -3.48480100
 C                  1.20187698   -0.23698628   -5.48779900
 H                  2.98047798   -0.74371928   -4.39669800
 C                  0.18920598    0.71054372   -5.68750600
 H                 -0.58582902    2.64997872   -5.13022500
 H                  1.18188798   -1.17271428   -6.03857500
 H                 -0.61903202    0.49680272   -6.38036100
 H                  5.24757498    1.22964972   -2.07191900
 C                 -0.76159602    1.52652572    1.28139400
 C                 -0.98656002    2.98632372    0.96084500
 C                 -1.62265702    3.54160872   -0.13194700
 N                 -0.61079102    3.99788472    1.79480100
 H                 -2.03995002    3.11451272   -1.02914000
 N                 -1.59347902    4.87074072    0.10064500
 N                 -0.97860502    5.14024372    1.27356600
 C                 -2.15784102    5.95908372   -0.70710400
 H                 -3.22462202    6.04102172   -0.47703100
 H                 -1.66263602    6.86812872   -0.35503800
 C                 -1.94183902    5.74366072   -2.18896600
 C                 -3.03460802    5.69130272   -3.06137400
 C                 -0.64364502    5.59727172   -2.69942500
 C                 -2.83652202    5.50983472   -4.43382900
 H                 -4.04290602    5.79481672   -2.66753800
 C                 -0.44703202    5.41621072   -4.06839900
 H                  0.20927198    5.60003772   -2.02567900
 C                 -1.54198402    5.37429572   -4.93976700
 H                 -3.69195402    5.47269772   -5.10310100
 H                  0.56201598    5.30376172   -4.45507800
 H                 -1.38405202    5.23503372   -6.00604100
 Cl                 2.43960498    4.36078472   -0.99238300

A 47 66 65

-Cu 0
LANL2DZ
****
-N -C -H -O -Cl -S 0
6-31g*
****
-I     0
LANL2DZ
D   1   1.00
      0.2940000              1.0000000
****

-Cu -I 0
LANL2DZ







