%nprocshared=12
%mem=24GB
#p b3lyp/genecp scrf=(smd,solvent=dichloromethane) nosymm pop=full
geom=modredundant empiricaldispersion=gd3 gfinput gfprint
scf=(maxcyc=400,xqc)

TS0-PhINTs-CuCl-a

0 1
 C                 -1.93035700   -0.93838600   -0.00752900
 C                 -0.84191100   -1.10250800   -1.04500200
 C                 -1.37749200   -0.72327300    1.38620400
 C                 -2.79365500    0.23756700   -0.42589600
 C                 -3.14155200    0.64829000   -1.69961300
 H                 -2.83486600    0.33220900   -2.68453400
 C                 -0.89252400   -1.85735300   -2.19595100
 H                 -1.61888500   -2.55930900   -2.57116800
 C                 -1.73912100   -1.34457800    2.56068500
 H                 -2.44359300   -2.12659000    2.79088300
 N                 -0.98025000   -0.74308800    3.50896500
 N                 -4.00544300    1.66717800   -1.49866100
 N                  0.22909000   -1.51785900   -2.87591500
 N                 -3.45753200    1.02059000    0.47173100
 N                 -4.18728900    1.88936200   -0.17720800
 N                  0.94758500   -0.61206200   -2.21132600
 N                  0.29926900   -0.36409900   -1.09683200
 N                 -0.42217200    0.20071200    1.68373200
 N                 -0.17471400    0.18255700    2.97324300
 Cu                 1.04544700    1.08313600    0.14398000
 O                 -2.64502200   -2.18443300   -0.04249700
 C                 -4.03449200   -2.15140900    0.29357900
 H                 -4.63077900   -1.67620300   -0.49470300
 H                 -4.33416100   -3.19845300    0.38722700
 H                 -4.22686300   -1.63491500    1.24057100
 C                  0.56758200   -1.83498000   -4.26576700
 H                  1.61848700   -1.55900900   -4.38810000
 H                  0.47355300   -2.91452500   -4.40201800
 C                 -4.72280800    2.47444600   -2.48656200
 H                 -5.41524500    1.82111100   -3.02600100
 H                 -5.31850000    3.17942200   -1.89891200
 C                 -0.90876300   -1.05856200    4.94550800
 H                 -0.55556700   -0.15258700    5.44019700
 H                 -1.93082700   -1.26327900    5.27345800
 C                 -0.33646100   -1.07387500   -5.21894700
 C                 -0.62621100    0.28016400   -4.99366100
 C                 -0.89481900   -1.72136300   -6.32564900
 C                 -1.47094100    0.97195300   -5.86204100
 H                 -0.20267000    0.79527600   -4.13516400
 C                 -1.73254100   -1.02420000   -7.20214100
 H                 -0.67889500   -2.77269600   -6.50057900
 C                 -2.02587300    0.32125200   -6.96898000
 H                 -1.69371200    2.01692200   -5.67254400
 H                 -2.16309500   -1.53725000   -8.05797800
 H                 -2.68576100    0.86226900   -7.64207100
 C                  0.00924500   -2.23314400    5.20568000
 C                 -0.43745200   -3.54198600    4.97551900
 C                  1.33261600   -2.02050500    5.60696600
 C                  0.43411500   -4.62166500    5.12585900
 H                 -1.46756200   -3.71344500    4.67206100
 C                  2.20491000   -3.10103000    5.76289500
 H                  1.68384200   -1.00750200    5.78036400
 C                  1.75900700   -4.40160700    5.51697200
 H                  0.08082500   -5.63251200    4.94079800
 H                  3.23291700   -2.92411600    6.06638200
 H                  2.43918000   -5.24126500    5.63170500
 C                 -3.81101300    3.20405700   -3.45341300
 C                 -4.25395200    3.44734300   -4.75959700
 C                 -2.55768700    3.68268100   -3.05370500
 C                 -3.46313900    4.17835100   -5.64965800
 H                 -5.22166500    3.06763600   -5.07973600
 C                 -1.75902300    4.39731000   -3.94912600
 H                 -2.19290300    3.48927600   -2.04988100
 C                 -2.21189400    4.65473200   -5.24646800
 H                 -3.81867900    4.36456200   -6.65970100
 H                 -0.78342500    4.75092500   -3.62739500
 H                 -1.59096900    5.21432000   -5.94090000
 N                  2.30687500    1.80673400    1.28697900
 I                  3.55586000   -0.60806800    2.82475000
 S                  3.65563600    2.60720700    0.80429700
 C                  2.64882900   -1.90800700    1.43417700
 O                  3.26778700    3.90501100    0.21397800
 O                  4.59536400    2.61965800    1.94606900
 C                  4.43389900    1.63745900   -0.49628400
 C                  3.14281100   -1.95650600    0.12636900
 C                  1.57365000   -2.70950600    1.83532800
 C                  3.79967100    1.53930500   -1.74031300
 C                  5.60083800    0.92163900   -0.23315400
 C                  2.55441800   -2.83567000   -0.78679700
 H                  3.96780600   -1.32313800   -0.17964000
 C                  0.99232600   -3.57399300    0.90666700
 H                  1.19645800   -2.66286000    2.84921100
 C                  4.33282500    0.69738800   -2.71142400
 H                  2.88746600    2.09563400   -1.93324700
 C                  6.12857400    0.08761800   -1.22343600
 H                  6.08111000    1.00749400    0.73502400
 C                  1.48201200   -3.64303300   -0.40176100
 H                  2.93564300   -2.87465200   -1.80299700
 H                  0.15068800   -4.19009000    1.21101000
 C                  5.50101100   -0.04595200   -2.46899300
 H                  3.83156300    0.61004000   -3.67250300
 H                  7.03645200   -0.47393600   -1.01766800
 H                  1.02575800   -4.32091200   -1.11743500
 C                  6.05177400   -0.96287500   -3.53373300
 H                  6.35909800   -0.39647100   -4.42214300
 H                  6.92076800   -1.52287000   -3.17414800
 H                  5.29347600   -1.68524300   -3.86149200
 Cl                 0.34251400    2.88937900   -1.06795900

B 68 69 B

-Cu 0
S   1   1.00
      8.1760000              1.0000000
S   1   1.00
      2.5680000              1.0000000
S   1   1.00
      0.9587000              1.0000000
S   1   1.00
      0.1153000              1.0000000
S   1   1.00
      0.0396000              1.0000000
P   1   1.00
     25.6300000              1.0000000
P   1   1.00
      3.1660000              1.0000000
P   1   1.00
      1.0230000              1.0000000
P   1   1.00
      0.0860000              1.0000000
P   1   1.00
      0.0240000              1.0000000
D   3   1.00
     41.3400000              0.0465424
     11.4200000              0.2227824
      3.8390000              0.4539059
D   1   1.00
      1.2300000              1.0000000
D   1   1.00
      0.3102000              1.0000000
****
-I     0
S   2   1.00
      0.7242000             -2.9731048
      0.4653000              3.4827643
S   1   1.00
      0.1336000              1.0000000
P   2   1.00
      1.2900000             -0.2092377
      0.3180000              1.1035347
P   1   1.00
      0.1053000              1.0000000
P   1   1.00
      0.0308000              1.0000000
D   1   1.00
      0.2940000              1.0000000
****
-N -C -H -O -Cl -S -B 0
6-311++g**
****

-Cu 0
U-ECP     2     10
d-ul potential
  3
1    511.9951763            -10.0000000
2     93.2801074            -72.5548282
2     23.2206669            -12.7450231
s-ul potential
  4
0    173.1180854              3.0000000
1    185.2419886             23.8351825
2     73.1517847            473.8930488
2     14.6884157            157.6345823
p-ul potential
  4
0    100.7191369              5.0000000
1    130.8345665              6.4990936
2     53.8683720            351.4605395
2     14.0989469             85.5016036
-I     0
I-ECP     3     46
f-ul potential
  5
0      1.0715702             -0.0747621
1     44.1936028            -30.0811224
2     12.9367609            -75.3722721
2      3.1956412            -22.0563758
2      0.8589806             -1.6979585
s-ul potential
  5
0    127.9202670              2.9380036
1     78.6211465             41.2471267
2     36.5146237            287.8680095
2      9.9065681            114.3758506
2      1.9420086             37.6547714
p-ul potential
  5
0     13.0035304              2.2222630
1     76.0331404             39.4090831
2     24.1961684            177.4075002
2      6.4053433             77.9889462
2      1.5851786             25.7547641
d-ul potential
  5
0     40.4278108              7.0524360
1     28.9084375             33.3041635
2     15.6268936            186.9453875
2      4.1442856             71.9688361
2      0.9377235              9.3630657





