%nprocshared=8
%mem=20GB
#p ub3lyp/genecp scrf=(smd,solvent=thf) nosymm scf=xqc EmpiricalDispersion=GD3 Int=Grid=UltraFine

Cobalt PsynH, added col and Cl nearby

1 4
 Co                 1.44680100    0.09286700   -0.57614200
 P                 -0.92747200    0.00803100    0.16008600
 P                  1.50648200    0.63487200   -3.02875800
 C                 -1.11449300    0.90318700    1.74466300
 C                 -1.52334100    0.28972500    2.93708100
 C                 -0.72444300    2.25425500    1.76497400
 C                 -1.55641500    1.02496400    4.12612800
 H                 -1.81212000   -0.75563300    2.94872000
 C                 -0.77055800    2.98601400    2.94891100
 C                 -1.18866500    2.37135700    4.13402100
 H                 -1.87004300    0.53898000    5.04558400
 H                 -0.46176300    4.02748700    2.95116900
 H                 -1.21282900    2.93729000    5.06087800
 C                  0.66364300    2.23831200   -3.28810700
 C                  0.31616300    2.67695500   -4.57685300
 C                  0.31012400    3.01296600   -2.17262500
 C                 -0.35663900    3.88593000   -4.74652200
 H                  0.56126700    2.06908100   -5.44314100
 C                 -0.37640300    4.21597700   -2.34783100
 C                 -0.70473200    4.65486900   -3.63197600
 H                 -0.62087800    4.22066200   -5.74556700
 H                 -0.67123300    4.80395900   -1.48432000
 H                 -1.24246900    5.58947500   -3.76412800
 C                 -2.07458500    0.82947700   -1.00225600
 C                 -2.94885900    1.87494500   -0.68437800
 C                 -1.99356500    0.39893300   -2.33693800
 C                 -3.69720300    2.49421600   -1.68771100
 H                 -3.03259700    2.21759000    0.34168400
 C                 -2.72401600    1.01252100   -3.34968800
 C                 -3.57309500    2.07002300   -3.01282400
 H                 -4.36866000    3.30921400   -1.43522300
 H                 -2.62892200    0.67752100   -4.37657200
 H                 -4.14214800    2.56046600   -3.79719100
 C                 -1.59343900   -1.67564900    0.39046800
 C                 -0.76905100   -2.77655500    0.12099600
 C                 -2.92256400   -1.88327200    0.79395300
 C                 -1.25757800   -4.07497800    0.27866700
 H                  0.24671700   -2.61966200   -0.22960200
 C                 -3.40659400   -3.18156900    0.95252500
 H                 -3.57249600   -1.03373500    0.98494600
 C                 -2.57396200   -4.27694200    0.69960600
 H                 -0.61253600   -4.92368500    0.07024800
 H                 -4.43360300   -3.33873500    1.26996000
 H                 -2.95437500   -5.28682600    0.82453800
 C                  0.61048000   -0.51314700   -4.15958200
 C                 -0.65238100   -0.99738100   -3.78432300
 C                  1.12481300   -0.91575000   -5.40179400
 C                 -1.38283900   -1.86116600   -4.59406900
 C                  0.39700500   -1.77404800   -6.22880200
 H                  2.09763100   -0.56144800   -5.72500700
 C                 -0.85335800   -2.24810500   -5.82656400
 H                 -2.34786200   -2.21954800   -4.25024200
 H                  0.81204500   -2.07485100   -7.18606400
 H                 -1.41620400   -2.92177600   -6.46571800
 C                  3.16379700    0.74796700   -3.79650500
 C                  3.59520600    1.85811100   -4.53460900
 C                  4.02435200   -0.35155700   -3.63161700
 C                  4.87208200    1.86496700   -5.10325500
 H                  2.94713000    2.71739900   -4.66817100
 C                  5.29681100   -0.33954500   -4.20044700
 H                  3.69820800   -1.22271600   -3.07068400
 C                  5.72344300    0.77050200   -4.93723600
 H                  5.19816600    2.72858100   -5.67631200
 H                  5.95388600   -1.19414500   -4.06768300
 H                  6.71561400    0.77999600   -5.37936400
 C                  2.51863000    0.84383100    1.84219200
 O                  2.45645100    1.28860100    0.49706300
 C                  3.02275000   -1.73728300   -0.29569900
 H                  3.90865700   -1.27926800   -0.72028100
 H                  2.52224200   -2.49304800   -0.89908300
 C                  2.64124300   -1.52346300    0.98480700
 H                  1.79096000   -2.08867300    1.35750300
 C                  3.29089700   -0.56127700    1.96387800
 C                  3.06216400   -1.07197800    3.39661000
 C                  4.10822400   -1.24596900    4.31065700
 C                  1.75181000   -1.32211900    3.84364800
 C                  3.85487200   -1.64430600    5.62652300
 H                  5.13702800   -1.08948000    4.00959600
 C                  1.49390100   -1.71413900    5.15635600
 H                  0.91085300   -1.19487000    3.16752900
 C                  2.54890200   -1.87490800    6.05834400
 H                  4.68840000   -1.77755100    6.31080200
 H                  0.46863000   -1.89020100    5.47202300
 H                  2.35480200   -2.18172200    7.08261100
 C                  4.77882900   -0.32828300    1.59925100
 H                  4.80210400    0.31793000    0.71803200
 H                  5.25207200    0.23608600    2.41298300
 O                  5.52894000   -1.47025900    1.25218700
 H                  5.41523000   -2.20440800    1.89720700
 C                  3.07922500    1.92777700    2.75293100
 C                  2.44495700    2.18534700    3.97603400
 C                  4.18844800    2.70983900    2.39847900
 C                  2.89737600    3.20227400    4.81916300
 H                  1.58774300    1.58699600    4.26600400
 C                  4.63920300    3.73217500    3.23524700
 H                  4.71331100    2.51926100    1.47006400
 C                  3.99324000    3.98471800    4.44850400
 H                  2.38716500    3.38541900    5.76123100
 H                  5.49923600    4.32775500    2.94024900
 H                  4.34374100    4.78122100    5.09945700
 H                  1.50141200    0.64723000    2.19447000
 H                  0.54896800    2.66585500   -1.16895200
 H                 -0.37485800    2.72842900    0.85409200
 O                 -1.14076400   -0.67046100   -2.52861100
 C                  4.20099800    3.50883100   -1.46046900
 C                  4.46754600    4.57225200   -2.30949200
 C                  3.75467600    5.77403600   -2.18993800
 C                  2.80319100    5.88263300   -1.16613700
 C                  2.53651700    4.80495200   -0.33409400
 H                  5.23895800    4.45990100   -3.06343300
 H                  2.25885900    6.80919600   -1.01608600
 C                  1.53800700    4.84288100    0.78311400
 H                  1.64385000    3.98279800    1.44581400
 H                  1.67861600    5.75450000    1.37226600
 H                  0.51700100    4.86112000    0.38906200
 C                  4.96158900    2.22053800   -1.45600500
 H                  4.29824600    1.37397500   -1.27150000
 H                  5.48443500    2.07431600   -2.40112000
 H                  5.70729100    2.23948100   -0.65050100
 C                  3.98895800    6.91210200   -3.14121200
 H                  3.94447300    7.87665900   -2.62531000
 H                  4.95325600    6.82203400   -3.64914400
 H                  3.20298900    6.91554800   -3.90849000
 N                  3.21916500    3.65317300   -0.53573400
 H                  2.94912200    2.79749300    0.01499200
 Cl                 5.57747000   -4.27287800    2.76475000

-C -H 0
cc-pvtz
****
-O -N -P -Cl 0
aug-cc-pvtz
****
-Co     0
S    1   1.00
      7.1760000              1.0000000
S    1   1.00
      2.0090000              1.0000000
S    1   1.00
      0.8055000              1.0000000
S    1   1.00
      0.1070000              1.0000000
S    1   1.00
      0.0375000              1.0000000
P    1   1.00
     21.3900000              1.0000000
P    1   1.00
      2.6500000              1.0000000
P    1   1.00
      0.8619000              1.0000000
P    1   1.00
      0.0800000              1.0000000
P    1   1.00
      0.0230000              1.0000000
D    3   1.00
     39.2500000              0.0361541
     10.7800000              0.1896744
      3.4960000              0.4524981
D    1   1.00
      1.0660000              1.0000000
D    1   1.00
      0.2606000              1.0000000
****

-CO     0
CO-ECP     2     10
d potential
  3
1    434.1076104            -10.0000000
2     78.8402758            -66.7240276
2     19.6037749            -11.7192243
s-d potential
  4
0    151.2307582              3.0000000
1    169.6790026             20.1553110
2     64.9909423            413.3762244
2     12.5076287            133.8727705
p-d potential
  4
0     92.7319924              5.0000000
1    121.1910183              6.1892353
2     48.6265909            326.3215919
2     11.9966971             73.8788970

