%nproc=28
%mem=120GB
#p opt=(CalcFC) SCRFDef=AsymmetricIEFPCM freq=NoRaman B3LYP gen pseudo=read empiricaldispersion=GD3 nosymm scf=xqc SCRF=(SMD,solvent=n-Hexane)

Ag Carbene - Alcane -- PROJECT

0 1
47       5.267687224     -0.986531000      9.971501000
35       8.491101000      1.441895000      5.302748000
35      -0.687995000     -0.152984000      7.770547000
35       5.417763000      3.709503000     14.032766000
9        7.762347000     -1.625865000      5.830963000
9        6.148263000     -2.294365000      7.133841000
9        8.026676000     -1.627391000      7.993744000
9        7.201698000      4.116169000      6.130699000
9        6.292079000      4.310261000      8.096921000
9        5.037838000      4.082710000      6.332532000
9        0.355534000     -1.622228000     10.754458000
9        2.450873000     -2.212090000     10.771415000
9        1.174994000     -2.745801000      9.086990000
9        0.498509000      2.400872000      6.471164000
9        2.651105000      2.665610000      6.299150000
9        1.549226000      3.688785000      7.872961000
9        5.734212000     -0.464103000     13.291736224
9        7.143492000      1.062703224     13.950370000
9        7.524341000     -0.068098000     12.125277000
9        3.679987000      5.218157000     11.990580000
9        2.615675000      4.140262000     10.430403000
9        4.460957000      5.196186000      9.962705000
6        5.744772659     -2.978774553     10.218612212
7        5.591196224      0.241999000      7.913607224
7        5.357622000      1.563493000      7.912113224
7        2.983452000      0.100805000      9.530936000
7        3.009225000      1.227422000      8.796384000
7        5.497935776      1.213040776     10.803134224
7        4.783499776      2.226098776     10.286175000
6        6.606295000      0.012690000      7.085533224
6        7.064702000      1.222262000      6.524807000
6        6.233486000      2.193459000      7.081074000
6        7.139719000     -1.385564000      6.992782000
6        6.192642000      3.684823000      6.902186000
6        1.814325000     -0.487579000      9.296801000
6        1.049271000      0.268427000      8.385522000
6        1.855463000      1.360746000      8.084602000
6        1.448661000     -1.767229000      9.982268000
6        1.631186000      2.536136000      7.177905000
6        5.811816000      1.538797000     12.055290000
6        5.273764000      2.798386000     12.381818000
6        4.622776000      3.205389000     11.217287000
6        6.561308000      0.525641000     12.869595000
6        3.843613000      4.452127000     10.901730000
8        4.505552894     -4.525576659     11.519569659
6        4.744592106     -4.044016553     10.430933765
5        4.248425000      2.162062000      8.824054000
1        3.958283000      3.242206000      8.451988000
1        6.732487447     -3.375015776      9.954954024
8        4.155229435     -4.324174447      9.271772659
6        3.031799882     -5.263325894      9.303187553
1        2.279867106     -4.865862118      9.986228776
1        3.395195553     -6.217599671      9.695672553
6        2.522548659     -5.373311118      7.882730553
1        1.670451882     -6.059353341      7.855713776
1        2.194527435     -4.396966118      7.518618776
1        3.298909659     -5.758451894      7.216655553
1        6.439476447     -2.763975541     12.121818519
6        7.240406577     -3.269086776     12.686158365
1        7.391429565     -4.287889659     12.324559447
1        8.157099024     -2.684064671     12.592000353
1        6.906029730     -3.296557694     13.731158495

-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









