%mem=8000MB
%nprocshared=8
%chk=Ts_7-piper.chk
#p SCRF(SMD,Solvent=toluene) B3LYP/genecp EmpiricalDispersion=GD3 nosymm
# scf(maxcyc=400,XQC) gfinput gfprint pop=full 

First State

0 1
 Cu                -4.33315800   -2.10723300    1.04084900
 N                 -4.15135800   -1.95153400    3.09023300
 N                 -4.22541000   -4.23300200    0.99802600
 N                 -6.45021400   -2.30272200    1.07628300
 N                 -4.96488700   -2.85860600    3.72461800
 C                 -3.55131400   -1.22803800    4.04680700
 N                 -4.87806900   -4.79074200    2.05852800
 C                 -3.62368800   -5.21907600    0.33099000
 N                 -6.84598600   -3.20642100    2.02549200
 C                 -7.50533400   -2.06429800    0.29276300
 B                 -5.80007600   -3.90396100    2.93859800
 C                 -4.87550500   -2.69998800    5.07106700
 C                 -3.98113700   -1.66581100    5.31245200
 C                 -2.54359400   -0.16737300    3.73462500
 C                 -4.67936000   -6.13673700    2.06953000
 C                 -3.87639400   -6.44774000    0.97815800
 C                 -2.84233400   -4.91419800   -0.90854600
 C                 -8.15296000   -3.53450300    1.83634200
 C                 -8.61098100   -2.81538400    0.74034800
 H                 -6.37314600   -4.60192800    3.72356300
 C                 -5.63824200   -3.52725200    6.05887200
 C                 -5.26494000   -7.04568800    3.10518600
 C                 -8.88713900   -4.52176500    2.68935300
 H                 -2.74242800    0.32096300    2.77895100
 H                 -2.54190100    0.60350400    4.51258700
 H                 -1.52864300   -0.58075500    3.67957700
 H                 -5.40323900   -3.19437900    7.07449300
 H                 -6.72114100   -3.44074200    5.91454100
 H                 -5.38482300   -4.59101400    5.98467200
 H                 -8.84985700   -4.25369000    3.75128500
 H                 -9.93774100   -4.56301500    2.38578700
 H                 -6.36133600   -7.02476200    3.09638100
 H                 -8.46808500   -5.53074000    2.59424800
 H                 -4.94491900   -6.77132000    4.11733700
 H                 -4.94582800   -8.07548000    2.91736500
 C                 -7.39729300   -1.13609600   -0.87642300
 H                 -7.96536000   -0.21050000   -0.71944200
 H                 -6.34957900   -0.87247100   -1.04850600
 H                 -7.78853900   -1.60570100   -1.78712100
 H                 -3.25062000   -5.44396600   -1.77875700
 H                 -2.88647400   -3.83915800   -1.10462800
 H                 -1.79051500   -5.20274700   -0.80721800
 H                 -3.53135400   -7.43179600    0.69001700
 H                 -9.60882200   -2.83732300    0.32312300
 H                 -3.68015000   -1.28086100    6.27728000
 C                 -0.31515000   -4.35989300    1.51352800
 C                 -1.11448300   -3.25125300    1.79944800
 C                 -1.00058100   -2.09398000    1.03176700
 C                 -0.11665500   -2.02303800   -0.05496800
 C                  0.68236400   -3.14090400   -0.33003300
 C                  0.58579400   -4.29762900    0.45014400
 H                 -1.84705500   -3.28421600    2.59925700
 H                 -1.61205000   -1.23553700    1.28386600
 H                  1.39758200   -3.12295800   -1.14468700
 H                  1.21468400   -5.15276100    0.21577800
 C                  0.02860400   -0.70788800   -0.81660700
 H                  0.48861200   -0.00401700   -0.11727600
 H                 -2.54738500   -0.98616000   -0.77641500
 C                  0.90453000   -0.73377700   -2.07744900
 H                  1.04614100    0.30792800   -2.38435000
 H                  1.89903700   -1.10443400   -1.81049000
 C                 -1.23809500   -1.39756000   -3.26209300
 H                 -1.71247900   -2.21241700   -2.70444800
 H                 -1.62898800   -1.44209300   -4.28381800
 C                 -1.65984200   -0.07366500   -2.63129600
 H                 -2.73616900    0.08624000   -2.72348700
 H                 -1.14161500    0.76887400   -3.10085700
 N                 -1.35377900   -0.12571500   -1.15947600
 F                 -3.43872800   -1.48290100   -0.78060100
 S                 -1.52441100    1.46435500   -0.41809500
 O                 -0.73610100    2.42738600   -1.19971400
 O                 -1.23768900    1.25282100    1.00563900
 C                 -3.25641200    1.81654100   -0.62170800
 C                 -3.66302200    2.69534000   -1.62911000
 C                 -4.17508200    1.24289200    0.25985700
 C                 -5.01851100    2.99078700   -1.75113400
 H                 -2.92989700    3.14641100   -2.28899200
 C                 -5.52370500    1.55306900    0.12215700
 H                 -3.85539400    0.56381500    1.04129600
 C                 -5.96674300    2.42573900   -0.88340500
 H                 -5.34548900    3.67634700   -2.52850100
 H                 -6.23747400    1.09837800    0.80228900
 H                 -0.40859600   -5.26717700    2.10363200
 C                 -7.43423900    2.72754900   -1.05081500
 H                 -7.87929100    2.06761200   -1.80730700
 H                 -7.98547100    2.57678700   -0.11730200
 H                 -7.59675900    3.75854900   -1.38357800
 C                  0.29706600   -1.54166500   -3.24231900
 H                  0.56321600   -2.60026600   -3.16890500
 H                  0.72484200   -1.17302300   -4.18181600

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        
F   1   1.00
      3.5250000              1.0000000        
****
-N -C -H -B -F -S -O -Cl 0
6-311+G**
****

CU     0
CU-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        




