%nproc=24
%mem=120GB
#p opt=(CalcFC) freq=NoRaman SCRFDef=AsymmetricIEFPCM B3LYP gen pseudo=read empiricaldispersion=GD3 nosymm scf=xqc SCRF=(SMD,solvent=n-Hexane)

Ag Carbene - Alcane -- PROJECT

0 1
47       5.184052000     -1.265844000     10.330007054
35       8.061746000      0.212926000      4.850765000
35      -0.646687000     -0.592869000      8.356470000
35       6.065512000      4.211281000     13.375439000
6        5.856538946     -3.242954405     11.040014485
7        5.657800000     -0.401513000      8.099052000
7        5.372006000      0.903048000      7.830616000
7        3.087164000     -0.104339000      9.947274000
7        3.112269000      0.848371000      8.974831000
7        5.763434000      1.078579000     10.764773000
7        5.060980000      2.026782000     10.085457000
6        6.548992000     -0.795035000      7.198794000
6        6.868663000      0.249078000      6.308137000
6        6.091100000      1.314161000      6.755847000
6        1.892510000     -0.679940000      9.889416000
6        1.103493000     -0.122586000      8.867251000
6        1.932011000      0.850376000      8.309076000
6        6.168827000      1.638912000     11.894716000
6        5.744280000      2.977359000     11.989344000
6        5.034743000      3.176198000     10.805917000
8        3.872101325     -4.528361000     11.625128000
6        4.713469108     -4.166970054     10.831560784
5        4.387320000      1.699181000      8.724739000
1        4.088720000      2.708955000      8.180774000
8        4.681210946     -4.447261216      9.495611838
6        3.419048892     -4.796251000      8.929739946
1        2.610534946     -4.657479946      9.648723000
1        3.440879784     -5.835004000      8.592513946
1        5.760703379     -2.974521273     12.446851598
6        5.971615000     -3.581548784     13.380845461
1        5.990174108     -4.647614675     13.179988595
1        6.937328162     -3.198178325     13.717325840
1        5.133879487     -3.302981758     14.023644652
35       1.489499000     -2.097823000     11.066248000
35       1.560985000      1.995949000      6.861376000
35       7.235515000     -2.550565000      7.241203000
35       6.006496000      3.056604000      6.043801000
35       4.158608000      4.745353000     10.242663000
35       7.175016000      0.631980000     13.141213000
6        7.232248892     -3.624712000     10.723757838
6        8.249116946     -2.650859000     10.819479946
6        7.561655000     -4.900004108     10.221208054
6        9.542516000     -2.925238000     10.393552054
6        8.846165000     -5.164868054      9.759007054
6        9.831732946     -4.178030000      9.843272000
1        8.005668892     -1.666320000     11.205952892
1        6.799162000     -5.667109108     10.146005000
1       10.314897000     -2.166957000     10.457008054
1        9.089738054     -6.137254054      9.341156000
6       11.198930000     -4.444790000      9.265161000
9       12.156277000     -3.710611000      9.870355000
9       11.546575000     -5.745656000      9.378463000
9       11.233388946     -4.139558000      7.946842000
6        3.194271946     -3.894513000      7.729202946
9        3.273480000     -2.590146000      8.070649000
9        4.098899000     -4.115880000      6.758648000
9        1.965721946     -4.125715000      7.223748946

-Ag 0
LANL2DZ
F 1 1.000
1.611 1.000
****
-Br 0
LANL2DZ
P 1 1.000
0.03760 1.000
D 1 1.000
0.43400 1.000
****
-C N H B O F 0
6-31G(d,p)
****

Ag Br 0
LANL2DZ









