%nproc=24
%mem=2GB
%chk=ir-ppy3_M1.chk
#p opt b3lyp/gen freq pseudo=read EmpiricalDispersion=GD3BJ scrf=(pcm,solvent=acetonitrile) pop=(orbitals=20) optcyc=300 nosymm

Title Card Required

0 1
 N                  0.80509000   -1.04315000   -1.62311000
 N                  1.00272000   -1.04492000    1.50616000
 N                 -1.80583000   -1.04477000    0.11625000
 H                  0.67771000   -0.79534000   -4.98154000
 H                 -0.67771000    0.79534000   -4.98154000
 H                  2.20609000   -2.72792000   -4.79681000
 H                  2.82749000   -3.57125000   -2.51366000
 H                 -2.82749000    3.57125000   -2.51366000
 H                  1.87310000   -2.42206000   -0.52469000
 H                 -1.87310000    2.42206000   -0.52469000
 H                  0.76966000   -3.58625000    3.68796000
 H                 -0.76966000    3.58625000    3.68796000
 H                  3.97751000   -0.80190000    3.07070000
 H                 -3.97751000    0.80190000    3.07070000
 H                  3.05772000   -2.74408000    4.29226000
 H                 -3.05772000    2.74408000    4.29226000
 H                  0.48056000    2.42767000    1.87629000
 H                 -0.48056000   -2.42767000    1.87629000
 H                  4.64593000    0.80166000    1.91319000
 H                 -4.64593000   -0.80166000    1.91319000
 H                 -5.24604000   -2.74354000    0.50680000
 H                  3.58109000    3.58538000   -1.17520000
 H                 -3.58109000   -3.58538000   -1.17520000
 H                  1.38714000    2.42662000   -1.35484000
 H                 -1.38714000   -2.42662000   -1.35484000
 C                  0.46128000   -0.57851000   -2.84740000
 C                 -0.46128000    0.57851000   -2.84740000
 C                  0.95500000   -1.17160000   -4.00568000
 C                 -0.95500000    1.17160000   -4.00568000
 C                  1.81429000   -2.25749000   -3.90251000
 C                  2.16131000   -2.72733000   -2.64180000
 C                 -2.16131000    2.72733000   -2.64180000
 C                  1.63544000   -2.09137000   -1.52828000
 C                 -1.63544000    2.09137000   -1.52828000
 C                  0.50759000   -2.09744000    2.17266000
 C                 -0.50759000    2.09744000    2.17266000
 C                  2.23493000   -0.58077000    1.82100000
 C                 -2.23493000    0.58077000    1.82100000
 C                  1.21175000   -2.73854000    3.17968000
 C                 -1.21175000    2.73854000    3.17968000
 C                  2.99375000   -1.17854000    2.82294000
 C                 -2.99375000    1.17854000    2.82294000
 C                  2.47718000   -2.26919000    3.50995000
 C                 -2.47718000    2.26919000    3.50995000
 C                  2.69363000    0.58062000    1.02694000
 C                 -2.69363000   -0.58062000    1.02694000
 C                  3.94049000    1.17840000    1.18437000
 C                 -3.94049000   -1.17840000    1.18437000
 C                 -4.27830000   -2.26889000    0.39381000
 C                  3.36076000    2.73792000   -0.53827000
 C                 -3.36076000   -2.73792000   -0.53827000
 C                  2.13670000    2.09675000   -0.64595000
 C                 -2.13670000   -2.09675000   -0.64595000
 Ir                 0.00000000    0.00000000   -0.00046000
 C                  1.80583000    1.04477000    0.11625000
 C                 -0.80509000    1.04315000   -1.62311000
 C                  4.27830000    2.26889000    0.39381000
 C                 -1.81429000    2.25749000   -3.90251000
 H                  5.23373502    2.73750475    0.50536332
 H                 -2.20110753    2.72193760   -4.78543730
 C                 -1.00272000    1.04492000    1.50616000

H     0
S    4   1.00
      1.301000D+01           1.968500D-02
      1.962000D+00           1.379770D-01
      4.446000D-01           4.781480D-01
      1.220000D-01           5.012400D-01
S    1   1.00
      1.220000D-01           1.000000D+00
P    1   1.00
      7.270000D-01           1.0000000
****
C     0
S    9   1.00
      6.665000D+03           6.920000D-04
      1.000000D+03           5.329000D-03
      2.280000D+02           2.707700D-02
      6.471000D+01           1.017180D-01
      2.106000D+01           2.747400D-01
      7.495000D+00           4.485640D-01
      2.797000D+00           2.850740D-01
      5.215000D-01           1.520400D-02
      1.596000D-01          -3.191000D-03
S    9   1.00
      6.665000D+03          -1.460000D-04
      1.000000D+03          -1.154000D-03
      2.280000D+02          -5.725000D-03
      6.471000D+01          -2.331200D-02
      2.106000D+01          -6.395500D-02
      7.495000D+00          -1.499810D-01
      2.797000D+00          -1.272620D-01
      5.215000D-01           5.445290D-01
      1.596000D-01           5.804960D-01
S    1   1.00
      1.596000D-01           1.000000D+00
P    4   1.00
      9.439000D+00           3.810900D-02
      2.002000D+00           2.094800D-01
      5.456000D-01           5.085570D-01
      1.517000D-01           4.688420D-01
P    1   1.00
      1.517000D-01           1.000000D+00
D    1   1.00
      5.500000D-01           1.0000000
****
N     0
S    9   1.00
      9.046000D+03           7.000000D-04
      1.357000D+03           5.389000D-03
      3.093000D+02           2.740600D-02
      8.773000D+01           1.032070D-01
      2.856000D+01           2.787230D-01
      1.021000D+01           4.485400D-01
      3.838000D+00           2.782380D-01
      7.466000D-01           1.544000D-02
      2.248000D-01          -2.864000D-03
S    9   1.00
      9.046000D+03          -1.530000D-04
      1.357000D+03          -1.208000D-03
      3.093000D+02          -5.992000D-03
      8.773000D+01          -2.454400D-02
      2.856000D+01          -6.745900D-02
      1.021000D+01          -1.580780D-01
      3.838000D+00          -1.218310D-01
      7.466000D-01           5.490030D-01
      2.248000D-01           5.788150D-01
S    1   1.00
      2.248000D-01           1.000000D+00
P    4   1.00
      1.355000D+01           3.991900D-02
      2.917000D+00           2.171690D-01
      7.973000D-01           5.103190D-01
      2.185000D-01           4.622140D-01
P    1   1.00
      2.185000D-01           1.000000D+00
D    1   1.00
      8.170000D-01           1.0000000
****
Ir     0
lanl2dz
F    1   1.00
      0.9380000              1.0000000
****

Ir     0
lanl2dz











