%chk=P-CuCl-a.chk
%nprocshared=24
%mem=124GB
#p opt freq b3lyp/genecp scrf=(smd,solvent=dichloromethane) nosymm
pop=full empiricaldispersion=gd3 gfinput gfprint scf=(maxcyc=400,xqc)

P-CuCl-a

0 1
 C                 -3.24351291   -0.58882235    0.00000000
 C                 -3.14064491   -1.53337735   -1.18054100
 C                 -2.39473391   -1.13233335    1.13902600
 C                 -2.85068291    0.79948465   -0.45267700
 C                 -2.87315491    1.30226165   -1.74179900
 H                 -3.08658291    0.84923065   -2.69570800
 C                 -4.13264091   -2.25855935   -1.80526500
 H                 -5.19113091   -2.35704635   -1.62868200
 C                 -2.76572091   -2.15099935    1.99442100
 H                 -3.67934191   -2.71453535    2.09583200
 N                 -1.68052791   -2.36249635    2.77090900
 N                 -2.51610391    2.59721265   -1.60685100
 N                 -3.48818091   -2.90392035   -2.80762400
 N                 -2.50016891    1.81243165    0.39106800
 N                 -2.29565791    2.90172565   -0.30945100
 N                 -2.17571291   -2.59002335   -2.81602000
 N                 -1.96467891   -1.76208535   -1.82435900
 N                 -1.10977891   -0.79432535    1.44031700
 N                 -0.67803891   -1.54258035    2.43291100
 Cu                 0.35794109    0.54451765    0.76763300
 O                 -4.62652291   -0.66230235    0.37844800
 C                 -5.05854091    0.25145665    1.38689100
 H                 -5.07686791    1.28420965    1.01938900
 H                 -6.07479491   -0.05564535    1.64755600
 H                 -4.42733291    0.20606965    2.28310400
 C                 -4.05584391   -3.72588335   -3.87579500
 H                 -3.21783891   -4.29263635   -4.29107000
 H                 -4.75670091   -4.43231535   -3.42482400
 C                 -2.36560891    3.63904665   -2.64153900
 H                 -3.24879591    4.28236665   -2.59818700
 H                 -1.49151291    4.22793265   -2.35406000
 C                 -1.45975691   -3.40844635    3.77066500
 H                 -0.64178591   -3.04950035    4.40214300
 H                 -2.35968391   -3.47744835    4.38606200
 C                 -4.73461891   -2.88478535   -4.93984300
 C                 -4.06351491   -1.79934735   -5.52123900
 C                 -6.03243391   -3.19341135   -5.36007900
 C                 -4.68381091   -1.04073835   -6.51396500
 H                 -3.05746191   -1.54834435   -5.19299100
 C                 -6.65303791   -2.43463335   -6.35710300
 H                 -6.55936291   -4.02973535   -4.90680500
 C                 -5.97985291   -1.35685535   -6.93580500
 H                 -4.15446691   -0.20296435   -6.95702400
 H                 -7.66213691   -2.68394735   -6.67449200
 H                 -6.46126491   -0.76439035   -7.70937000
 C                 -1.12319791   -4.74447935    3.13345500
 C                 -1.65136891   -5.92290035    3.67250800
 C                 -0.26294291   -4.81633435    2.02916600
 C                 -1.31821691   -7.16325335    3.12106400
 H                 -2.32525991   -5.87073335    4.52466100
 C                  0.06228609   -6.05519635    1.47485500
 H                  0.14213509   -3.91051635    1.58824000
 C                 -0.46107491   -7.23191035    2.02004500
 H                 -1.73526691   -8.07204435    3.54704700
 H                  0.72477409   -6.09727235    0.61424500
 H                 -0.20609891   -8.19523535    1.58624300
 C                 -2.19992591    3.03305365   -4.01425900
 C                 -3.29646891    2.93173865   -4.87839900
 C                 -0.95727091    2.52397165   -4.41807500
 C                 -3.15467191    2.33043165   -6.13177000
 H                 -4.26196691    3.32379365   -4.56801200
 C                 -0.81742891    1.91222965   -5.66443700
 H                 -0.10277491    2.60724265   -3.75288200
 C                 -1.91640591    1.81534965   -6.52467800
 H                 -4.00996291    2.26452065   -6.79828700
 H                  0.14930009    1.51891265   -5.96694000
 H                 -1.80671591    1.34339365   -7.49736500
 N                  1.23246109   -0.24146735   -1.07914100
 S                  1.97434109   -1.81742335   -0.88046800
 O                  0.94862809   -2.69401735   -0.30667600
 O                  2.63167209   -2.20179835   -2.14196200
 C                  3.19964709   -1.43742435    0.34801000
 C                  2.83192809   -1.47107435    1.69647800
 C                  4.48600109   -1.07374435   -0.05558000
 C                  3.78231309   -1.12686135    2.65333500
 H                  1.82417209   -1.74891035    1.98789100
 C                  5.41894109   -0.73016835    0.92067300
 H                  4.75348109   -1.06882935   -1.10691100
 C                  5.08172609   -0.74490135    2.28317900
 H                  3.50770709   -1.14556935    3.70464800
 H                  6.42442609   -0.44719835    0.62088100
 C                  6.08339209   -0.33131835    3.33135800
 H                  5.98533809   -0.93692835    4.23889500
 H                  7.11102409   -0.41753035    2.96374500
 H                  5.92128709    0.71545265    3.62116100
 Cl                 1.12837509    2.07768565    2.32044800
 C                  1.86807709    0.63249865   -2.14188700
 C                  0.56568309   -0.03307235   -2.38740100
 H                 -0.35949491    0.52313665   -2.30489000
 H                  2.71543509    0.16356765   -2.63505600
 C                  0.52935750   -1.22466617   -3.36227772
 C                 -0.49920332   -2.16856899   -3.23430980
 C                  1.46984802   -1.38070045   -4.39047675
 C                 -0.58922834   -3.24426751   -4.12025940
 H                 -1.23242682   -2.05679909   -2.43924882
 C                  1.38556787   -2.45824977   -5.27133649
 H                  2.28381644   -0.67242354   -4.50076277
 C                  0.35289739   -3.39131409   -5.14194297
 H                 -1.39272511   -3.96749317   -4.00994880
 H                  2.13385408   -2.56690111   -6.05135122
 H                  0.28583728   -4.22983417   -5.82981887
 H                  1.99180823    1.67675020   -1.94407569

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

-Cu -I 0
LANL2DZ







