%nprocshared=24
%mem=90GB
#p scf=xqc b3lyp genecp EmpiricalDispersion=GD3 scrf=(smd,solvent=toluene)

cycle6_sp

0 1
 C	-2.863499000	 1.381598000	-0.121739000
 C	-1.462593000	-0.538500000	-0.661389000
 C	-2.295030000	-1.414596000	 0.294711000
 C	-2.858636000	-0.554508000	 1.394702000
 C	-3.097318000	 0.748094000	 1.194478000
 O	-2.196454000	 0.654489000	-1.062591000
 O	-3.278275000	 2.483230000	-0.414835000
 H	-3.540835000	 1.391746000	 1.946568000
 H	-3.114847000	-1.028161000	 2.340191000
 H	-1.617767000	-2.161299000	 0.727426000
 H	-1.301893000	-1.073644000	-1.601058000
 C	-3.429458000	-2.150001000	-0.445984000
 H	-3.018622000	-2.841011000	-1.191203000
 H	-4.043205000	-2.728804000	 0.252887000
 H	-4.080586000	-1.433396000	-0.957592000
 C	-0.133333000	-0.128724000	-0.075460000
 H	-0.161335000	 0.429943000	 0.856586000
 C	 1.016727000	-0.440998000	-0.666747000
 H	 1.081146000	-0.989452000	-1.601480000
 I	 2.911974000	 0.073927000	 0.105125000

-O -C -H 0
cc-pvTZ
****
I     0
S    11   1.00
5.546500D+03           1.560000D-04
8.382140D+02           9.860000D-04
1.821870D+02           2.792000D-03
3.121230D+01          -4.325100D-02
1.953140D+01           2.341340D-01
8.240990D+00          -7.509430D-01
2.194550D+00           8.829680D-01
1.109110D+00           4.620610D-01
3.746410D-01           2.228600D-02
1.770800D-01          -4.353000D-03
8.106100D-02           1.102000D-03
S    11   1.00
5.546500D+03          -7.300000D-05
8.382140D+02          -5.080000D-04
1.821870D+02          -1.158000D-03
3.121230D+01           1.219300D-02
1.953140D+01          -8.785400D-02
8.240990D+00           3.382000D-01
2.194550D+00          -5.765500D-01
1.109110D+00          -4.092980D-01
3.746410D-01           5.674590D-01
1.770800D-01           6.124890D-01
8.106100D-02           1.432310D-01
S    1   1.00
3.746410D-01           1.000000D+00
S    1   1.00
1.770800D-01           1.000000D+00
S    1   1.00
1.001000D-01           1.000000D+00
P    9   1.00
1.889880D+02           5.850000D-04
2.128680D+01           3.692300D-02
1.003960D+01          -2.353240D-01
3.451800D+00           3.414830D-01
1.974560D+00           5.347880D-01
1.024200D+00           2.651410D-01
4.494370D-01           2.578700D-02
1.866480D-01           5.220000D-04
7.348100D-02           6.060000D-04
P    9   1.00
1.889880D+02          -2.560000D-04
2.128680D+01          -1.168200D-02
1.003960D+01           8.319200D-02
3.451800D+00          -1.569700D-01
1.974560D+00          -2.245180D-01
1.024200D+00          -1.144510D-01
4.494370D-01           3.753560D-01
1.866480D-01           5.751360D-01
7.348100D-02           2.459170D-01
P    1   1.00
5.981000D-01           1.000000D+00
P    1   1.00
9.618000D-02           1.000000D+00
D    9   1.00
1.326620D+02           5.720000D-04
3.760540D+01           4.402000D-03
1.038910D+01          -4.092200D-02
6.490170D+00           9.966100D-02
3.454510D+00           3.226630D-01
1.844130D+00           4.003430D-01
9.624780D-01           2.683060D-01
4.728530D-01           8.484700D-02
1.932000D-01           7.632000D-03
D    1   1.00
4.728530D-01           1.000000D+00
D    1   1.00
1.932000D-01           1.000000D+00
F    1   1.00
4.064000D-01           1.000000D+00
****

I     0
I-ECP     4     28
g potential
1
2      1.00000000             0.00000000
s-g potential
3
2     40.03337600            49.98964900
2     17.30057600           281.00655600
2      8.85172000            61.41673900
p-g potential
4
2     15.72014100            67.41623900
2     15.20822200           134.80769600
2      8.29418600            14.56654800
2      7.75394900            28.96842200
d-g potential
4
2     13.81775100            35.53875600
2     13.58780500            53.33975900
2      6.94763000             9.71646600
2      6.96009900            14.97750000
f-g potential
4
2     18.52295000           -20.17661800
2     18.25103500           -26.08807700
2      7.55790100            -0.22043400
2      7.59740400            -0.22164600

