%nproc=20
%Mem=40000MB
%Chk=IE13_TSInt1b-2b_2Br_less
#p SCRF=(PCM,Solvent=dichloroethane) BP86/genecp temperature=273.15 opt EmpiricalDispersion=GD3 freq=noraman nosymm 
# scf(maxcyc=100) gfinput gfprint

opt freq

1 1
 P                  7.88903800   12.77885800    8.29487000
 Fe                 8.40239200   17.21584600   11.05082000
 Au                 8.25216900   14.73050300    7.05153100
 C                  7.66870600   11.73779700   10.88457400
 H                  7.19620900   10.88552600   10.39091900
 C                  7.98521700   11.63014600   12.24403400
 H                  7.73421800   10.71591900   12.79126500
 C                  8.65033700   12.69045300   12.88156100
 H                  8.94503600   12.61003100   13.93312300
 C                  8.90345900   13.86977500   12.17356600
 H                  9.37334800   14.72249400   12.67273100
 C                  8.71594900   15.35555400   10.19409100
 C                  9.66185600   17.35919900    9.47497700
 H                 10.39831000   18.14840700    9.32645800
 C                  9.92114500   16.14565300   10.19147200
 H                 10.86370500   15.86697900   10.66474900
 C                  7.79906500   16.97156800   13.00656300
 H                  7.62252100   16.01173300   13.49398700
 C                  7.71084500   16.10660700    9.47951700
 H                  6.68090100   15.77933600    9.38078600
 C                  8.28109800   17.36154900    9.01165200
 C                  8.84679300   18.87341900   12.16396900
 H                  9.61118100   19.60487700   11.89596100
 C                  9.05308700   17.67573100   12.93983700
 H                 10.00240900   17.34145100   13.36241000
 C                  7.46737900   18.90237600   11.75128100
 H                  7.01129500   19.65336000   11.10294600
 C                  8.49625100   19.53181500    7.81856200
 H                  9.50610800   19.59928800    8.23156400
 C                  7.67850500   18.42708000    8.17244800
 C                  6.82070500   17.72774800   12.27527400
 H                  5.77652600   17.44734200   12.14580600
 C                  5.94575000   19.41695900    6.73641800
 H                  4.93692200   19.35799700    6.31343200
 C                  6.78165000   20.48491900    6.38885200
 H                  6.43167000   21.25717800    5.69695900
 C                  6.36106000   18.39445700    7.61996900
 C                  4.84365000   17.20930600    9.23783500
 H                  5.28422500   17.80543300   10.03978600
 C                  5.33201800   17.35936900    7.92777600
 C                  3.83713000   16.27304200    9.52106000
 C                  3.72405400   15.67900500    7.18492700
 C                  3.25370000   15.51532200    8.49679600
 H                  2.46987700   14.78858900    8.72157000
 C                  8.06660200   20.54402200    6.95246800
 H                  8.73858400   21.37665900    6.71707700
 C                  4.75915900   16.58173000    6.89989400
 H                  5.13228500   16.67737200    5.87774200
 C                  3.49164500   15.99888600   10.96219800
 C                  3.07580900   14.89729200    6.06821300
 F                  4.46457900   15.21811300   11.54013900
 F                  3.42953000   17.14693200   11.70214700
 F                  2.31146300   15.34551900   11.11018000
 F                  1.93541600   15.50127700    5.62740000
 F                  3.90132500   14.76327000    4.99059800
 F                  2.72364200   13.63741000    6.47212300
 C                  9.37329400   11.63257500    7.89094800
 C                  9.43363400   11.46632700    6.35640300
 H                  9.49748100   12.43902700    5.83750400
 H                 10.33251600   10.87936400    6.09295100
 H                  8.55590700   10.92260100    5.96636300
 C                 10.62146400   12.39185300    8.40720800
 H                 10.66913200   13.43353200    8.04315800
 H                 10.64670500   12.42154000    9.51049000
 H                 11.53060400   11.86794800    8.05685400
 C                  9.34488500   10.24385500    8.56260900
 H                 10.26582300    9.70476100    8.27118300
 H                  9.34356200   10.31855200    9.66212500
 H                  8.48881700    9.62894000    8.24683800
 C                  6.16883100   12.08922800    7.79751000
 C                  5.87894400   12.53596500    6.34231700
 H                  4.89089700   12.14457100    6.04136700
 H                  5.84087900   13.63464500    6.24900000
 H                  6.62848900   12.16022500    5.62566800
 C                  6.01521300   10.55654300    7.87458000
 H                  4.96768000   10.30185100    7.62695800
 H                  6.65970400   10.04142900    7.14296400
 H                  6.22031000   10.14421000    8.87532200
 C                  5.16432500   12.78450900    8.74187700
 H                  4.14094900   12.62154400    8.36020200
 H                  5.22067600   12.40136900    9.77365900
 H                  5.33311800   13.87461300    8.77034200
 C                  7.96711600   12.90478900   10.13827600
 C                  8.52727500   14.02615900   10.81894300
 C                  8.62349600   16.16091000    5.52446500
 C                  7.57321800   16.19844900    4.50068400
 C                  7.22091200   15.00934500    3.82006900
 C                  6.84560300   17.38110800    4.25981200
 C                  6.16802700   15.03729300    2.89879400
 H                  7.75173800   14.07928600    4.03952400
 C                  5.79233600   17.36313300    3.33720000
 H                  7.08016200   18.28425600    4.82215300
 C                  5.42761900   16.20259600    2.63687100
 H                  4.59370300   16.20050700    1.93319500
 C                  9.80348800   16.70033400    5.67309900
 C                 11.03040200   16.58958200    6.49782900
 H                 11.38352500   17.58041300    6.83680800
 H                 10.80118400   16.01141600    7.40799300
 C                 12.12627200   15.90176500    5.65199900
 C                 12.26412000   16.75541200    4.35324700
 H                 12.97829300   17.58016000    4.52703000
 H                 12.68358400   16.12562000    3.55132000
 C                 13.44454400   15.87061400    6.45230800
 H                 13.73301300   16.90713400    6.71741300
 H                 14.24919100   15.43488000    5.83133900
 C                 11.69377100   14.46804800    5.29200500
 H                 10.75667500   14.47830000    4.69414400
 H                 11.48188600   13.90078500    6.22091100
 O                 12.74432200   13.85134300    4.54959100
 O                 13.27339300   15.13889000    7.67371700
 C                 12.42732200   12.50188900    4.21487300
 H                 13.25397100   12.11934500    3.59530400
 H                 12.33196600   11.87100500    5.12412100
 H                 11.47776900   12.43382900    3.64185800
 C                 13.95027000   13.87714500    7.69243200
 H                 13.66281700   13.38084800    8.63300700
 H                 13.65835300   13.23806900    6.83675700
 H                 15.05204800   14.00849500    7.67403400
 C                 10.91808700   17.30793700    3.91946600
 H                 10.35632700   16.73234700    3.17224600
 C                 10.48605500   18.60910000    4.16188700
 C                 11.19623600   19.57818500    5.06647100
 H                 12.17433100   19.23217000    5.43026100
 H                 11.33716600   20.54086100    4.54131300
 H                 10.55217500   19.79489200    5.93937200
 C                  9.31898100   19.19635300    3.41909200
 H                  9.71788000   19.93711600    2.69710400
 H                  8.74255000   18.44550600    2.85962900
 H                  8.64620100   19.75356400    4.09537300
 Br                 5.67774000   13.40271700    1.99925300
 Br                 4.78778400   18.98743700    3.06152200

C H P O F 0
6-31G*
****
Au Fe 0
SDD 
****
Br 0
LANL2DZ
D 1 1.0
0.428 1.0
****

Au Fe 0
SDD
Br 0
LANL2DZ


