%chk=TS1-Cl-oss-2.chk
%nprocshared=24
%mem=124GB
#p opt=(ts,calcfc,noeigentest) iop(1/8=4) guess=read freq b3lyp/genecp scrf=(smd,solvent=dichloromethane) nosymm pop=full
empiricaldispersion=gd3 gfinput gfprint scf=(maxcyc=400,xqc)

TS1-Cl-oss-2

0 1
 C                  0.37272728   -1.16363635    0.00000000
 C                  0.72848728   -1.98061835   -1.22180100
 C                  1.47820628   -1.24666435    1.03119100
 C                  0.20722028    0.27103865   -0.47256200
 C                 -0.05721672    0.73564665   -1.74721700
 H                 -0.18120372    0.24503465   -2.70069400
 C                 -0.10568872   -2.66105235   -2.07657800
 H                 -1.15698572   -2.89539835   -2.03500800
 C                  1.49085728   -1.78892835    2.29654300
 H                  0.73351528   -2.26946735    2.89462300
 N                  2.76229928   -1.60001135    2.73205500
 N                 -0.10768672    2.07809265   -1.61054900
 N                  0.68960228   -2.99855335   -3.12470600
 N                  0.30692728    1.34614165    0.36225600
 N                  0.12119428    2.44022065   -0.32811900
 N                  1.93754528   -2.56435035   -2.95510200
 N                  1.96380128   -1.94719435   -1.79643100
 N                  2.72982628   -0.78001835    0.77299500
 N                  3.50742328   -0.98896035    1.81116300
 Cu                 3.67560928   -0.87258235   -1.17971700
 O                 -0.82373972   -1.74875035    0.50884100
 C                 -1.60941772   -0.93339735    1.38471800
 H                 -2.12136172   -0.13245835    0.83840400
 H                 -2.35272672   -1.60536435    1.82060200
 H                 -1.00960972   -0.48767235    2.18624700
 C                  0.26636728   -3.46704935   -4.45330500
 H                  1.17223128   -3.82048935   -4.95116100
 H                 -0.41808972   -4.30619335   -4.31498700
 C                 -0.23783772    3.08973765   -2.65840700
 H                 -1.12726272    2.85680365   -3.24987600
 H                 -0.41512172    4.03377465   -2.13487600
 C                  3.36961528   -2.01129335    4.00774500
 H                  3.54951828   -1.11205035    4.60234000
 H                  2.61131928   -2.61145135    4.51872100
 C                 -0.38769272   -2.32035835   -5.20147300
 C                  0.33357128   -1.13858135   -5.42937700
 C                 -1.71922072   -2.40564135   -5.61985700
 C                 -0.27620672   -0.05433535   -6.06120900
 H                  1.37133428   -1.06725035   -5.11725800
 C                 -2.32747272   -1.32158835   -6.26121500
 H                 -2.28310172   -3.31777235   -5.43955700
 C                 -1.60940672   -0.14314535   -6.47724400
 H                  0.29303828    0.85566365   -6.22849600
 H                 -3.36285472   -1.39725035   -6.58264800
 H                 -2.08423572    0.70202965   -6.96863000
 C                  4.65289628   -2.78810735    3.79230000
 C                  5.78512728   -2.48785435    4.55695500
 C                  4.72346428   -3.80570235    2.83143800
 C                  6.97179828   -3.20371935    4.37171600
 H                  5.74268428   -1.68851135    5.29280200
 C                  5.91130928   -4.50982435    2.63640500
 H                  3.86010828   -4.02759435    2.20998100
 C                  7.03819228   -4.21303935    3.40915700
 H                  7.84697928   -2.95834635    4.96753200
 H                  5.96027128   -5.27244235    1.86513000
 H                  7.96610328   -4.75556535    3.25015400
 C                  0.99503328    3.16930265   -3.53947000
 C                  0.85379228    3.43266265   -4.90729700
 C                  2.27769028    3.01389065   -2.99835100
 C                  1.98210928    3.55825065   -5.72285700
 H                 -0.14024672    3.54138465   -5.33483900
 C                  3.40394728    3.13226665   -3.81399000
 H                  2.40512028    2.79271165   -1.94219800
 C                  3.26033928    3.41118465   -5.17668700
 H                  1.86126028    3.76473565   -6.78302200
 H                  4.38852528    2.99752065   -3.37667000
 H                  4.13887528    3.50652765   -5.80903900
 N                  4.78374428   -2.07712035   -2.27198800
 S                  5.80472428   -3.15085735   -1.59805500
 O                  4.95780028   -3.99769735   -0.70869000
 O                  6.57667828   -3.84358135   -2.65750100
 C                  7.00804228   -2.32802535   -0.55551300
 C                  6.57364428   -1.70713935    0.61905800
 C                  8.35636428   -2.31522635   -0.91340000
 C                  7.50199028   -1.08251035    1.44331800
 H                  5.52695528   -1.71351135    0.89522700
 C                  9.27775528   -1.68591435   -0.07288200
 H                  8.67781728   -2.79925435   -1.82929400
 C                  8.86832928   -1.06698235    1.11606800
 H                  7.16167628   -0.60885235    2.36022800
 H                 10.33061028   -1.68176635   -0.34436500
 C                  9.86075728   -0.41065435    2.04382300
 H                  9.89422528   -0.93292035    3.00919300
 H                 10.87167328   -0.41339235    1.62390400
 H                  9.58043428    0.62912365    2.25258300
 Cl                 4.96350228    1.02863165   -1.07682600
 C                  5.26344628   -0.15384135   -4.61377100
 C                  6.27254828   -0.70634235   -3.91134200
 H                  6.64242728   -1.70566435   -4.11434100
 H                  4.98594328    0.87744465   -4.40584400
 C                  4.46131828   -0.83375835   -5.63566200
 C                  4.34802128   -2.23816835   -5.68450000
 C                  3.76388328   -0.07254935   -6.59449500
 C                  3.59151528   -2.85321135   -6.68127700
 H                  4.82996328   -2.83721635   -4.91882100
 C                  3.01393528   -0.69066835   -7.59470800
 H                  3.82110028    1.01182565   -6.55246300
 C                  2.92671728   -2.08497835   -7.64442800
 H                  3.51280128   -3.93745035   -6.70237900
 H                  2.48809028   -0.08488035   -8.32818000
 H                  2.33376128   -2.56877935   -8.41609100
 H                  6.78383128   -0.13724135   -3.14245700

-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







