%nproc=20
%Mem=40000MB
%Chk=IE13_TSInt1a-2a_pCl_2
#p SCRF=(PCM,Solvent=dichloroethane) BP86/genecp temperature=273.15 opt=(modredundant) EmpiricalDispersion=GD3 freq=noraman nosymm 
# scf(maxcyc=100) gfinput gfprint

opt freq

1 1
 P                  7.73170400   12.86536200    8.33918700
 Fe                 8.27197700   17.13463300   11.31665200
 Au                 8.06008400   14.87296500    7.15938500
 C                  7.70921600   11.65152000   10.86836300
 H                  7.26321000   10.80649800   10.34053900
 C                  8.06446900   11.48284000   12.21150000
 H                  7.86797600   10.52879000   12.71103600
 C                  8.69322700   12.53678000   12.89487000
 H                  9.01034000   12.41444100   13.93588500
 C                  8.88217300   13.76070400   12.24657700
 H                  9.32235700   14.60672100   12.78359300
 C                  8.62241400   15.33666600   10.35370500
 C                  9.53551300   17.39517300    9.75633500
 H                 10.27018900   18.19101200    9.64096100
 C                  9.81435400   16.14540800   10.39665900
 H                 10.76382700   15.85174600   10.84643700
 C                  7.57457900   16.75347500   13.21285000
 H                  7.37709500   15.75748400   13.61278900
 C                  7.60350400   16.11169500    9.68493900
 H                  6.57416300   15.78071300    9.58756900
 C                  8.14902400   17.40671700    9.30196500
 C                  8.66478800   18.70699900   12.56253800
 H                  9.44131400   19.45371100   12.38743900
 C                  8.83051200   17.45722400   13.26228300
 H                  9.75571200   17.09324500   13.71304900
 C                  7.30821400   18.77099600   12.08385500
 H                  6.89005100   19.56356500   11.45971700
 C                  8.23355900   19.76736500    8.53749300
 H                  9.07014300   19.90351700    9.22951600
 C                  7.54126400   18.53087400    8.54609700
 C                  6.63487400   17.56327800   12.48541500
 H                  5.60181900   17.29448500   12.26810800
 C                  6.05759700   19.48725400    6.83918000
 H                  5.16881800   19.38836500    6.20590000
 C                  6.82962500   20.65359200    6.77076400
 H                  6.57044100   21.44086500    6.05612700
 C                  6.36683800   18.43850400    7.73507500
 C                  4.79664700   17.16929400    9.18664000
 H                  5.22463100   17.71071000   10.03511400
 C                  5.33029500   17.38351000    7.89938500
 C                  3.75267200   16.25763000    9.38987000
 C                  3.68292000   15.81141400    7.02057400
 C                  3.17188100   15.58503000    8.30643100
 H                  2.35580000   14.87758500    8.46466400
 C                  7.89863700   20.81076100    7.66791500
 H                  8.48122100   21.73772200    7.68357100
 C                  4.75959600   16.69066000    6.81142800
 H                  5.15991800   16.83539500    5.80421300
 C                  3.36772500   15.91014800   10.80440200
 C                  3.03349400   15.12482500    5.84399500
 F                  4.32390200   15.09306400   11.36408100
 F                  3.29365100   17.01634300   11.60413300
 F                  2.18210000   15.25619700   10.88784500
 F                  2.06685100   15.90325100    5.27748100
 F                  3.93764900   14.83809700    4.86387000
 F                  2.44035400   13.94782900    6.20522300
 C                  9.16134700   11.74162300    7.72183300
 C                  9.00408600   11.55006600    6.19603900
 H                  8.89721300   12.51603500    5.66912000
 H                  9.90851000   11.04655400    5.80605700
 H                  8.13741500   10.91544800    5.94342300
 C                 10.46272000   12.52988500    8.01752700
 H                 10.50413200   13.48253600    7.45888200
 H                 10.56792400   12.75559600    9.09397800
 H                 11.32968700   11.91469700    7.71134500
 C                  9.25543300   10.36591200    8.41424800
 H                 10.08573800    9.80258500    7.94859400
 H                  9.48207300   10.46052700    9.48869300
 H                  8.34226200    9.76215600    8.29674600
 C                  5.97926200   12.19669000    7.93815800
 C                  5.60260900   12.68529100    6.51887200
 H                  4.57363000   12.35605500    6.28816600
 H                  5.62347400   13.78558000    6.44749500
 H                  6.27257400   12.28140600    5.74183100
 C                  5.81316100   10.66388900    7.98866300
 H                  4.75920800   10.42356700    7.75402700
 H                  6.44028200   10.15301100    7.23969100
 H                  6.02613300   10.23383400    8.98038800
 C                  5.04469900   12.87401400    8.96358200
 H                  3.99433500   12.69246800    8.67007000
 H                  5.19152600   12.49067600    9.98648500
 H                  5.19685200   13.96584000    8.98080300
 C                  7.93736300   12.86903500   10.17959700
 C                  8.47456200   13.97178000   10.90756300
 C                  8.57197000   16.16366300    5.58262400
 C                  7.54313700   16.45936700    4.57580000
 C                  7.23739300   17.81006800    4.29977900
 C                  6.86428700   15.42608000    3.89422800
 H                  7.73014000   18.60881700    4.85732700
 H                  7.08790700   14.38248300    4.12866600
 C                  5.61560900   17.09791500    2.59801600
 C                  9.85244600   16.45176400    5.57307000
 C                 11.04085700   16.54296300    6.45788400
 H                 10.69511800   16.42363200    7.50105200
 H                 11.76458000   15.73042000    6.25343200
 C                 11.72663600   17.91884200    6.26114900
 C                 11.97519600   18.05979800    4.73442000
 H                 12.14579600   19.12373100    4.49700000
 H                 12.88665900   17.50686300    4.44773700
 C                 10.77185800   19.04225700    6.72525200
 H                 10.55399600   18.90265300    7.79353100
 H                  9.80774200   18.96819700    6.18825500
 C                 13.04596300   17.98137100    7.03620300
 H                 13.56184800   18.94217300    6.81846600
 H                 13.72022800   17.15730200    6.71082100
 O                 12.75362300   17.86558600    8.43033700
 O                 11.31926500   20.33828500    6.47442700
 C                 13.93140600   17.94850200    9.23348000
 H                 13.61086900   17.84413900   10.28221400
 H                 14.65043600   17.13879000    8.98839000
 H                 14.44348000   18.92550400    9.10368500
 C                 11.73639200   21.01980500    7.66156500
 H                 12.25891900   21.93394200    7.33610400
 H                 10.86850200   21.30929000    8.28979200
 H                 12.42079900   20.40385100    8.27700500
 C                 10.77370800   17.55269200    3.96690700
 H                  9.99396100   18.28309000    3.71665100
 C                 10.72094200   16.33196200    3.29482300
 C                 11.75503400   15.24884400    3.42877100
 H                 12.58562300   15.49658500    4.10449000
 H                 11.27119600   14.32140300    3.78729000
 H                 12.17344200   15.01732700    2.43158100
 C                  9.65061500   16.06047500    2.27608800
 H                  9.19488900   15.06580100    2.41528300
 H                  8.86215400   16.82671100    2.26210800
 H                 10.13982000   16.04636200    1.28136000
 Cl                 4.42410952   17.49186192    1.36402459
 C                  5.95089700   15.76385900    2.89019600
 H                  5.52800963   14.93553501    2.36109710
 C                  6.26396400   18.10196300    3.33471900
 H                  6.04862324   19.14124761    3.19901393

92 116 F
92 118 F

C H P O F 0
6-31G*
****
Au Fe 0
SDD 
****
Cl 0
LANL2DZ
D 1 1.0
0.64 1.0
****

Au Fe 0
SDD
Cl 0
LANL2DZ

-—link1-- 
%nproc=20
%Mem=40000MB
%Chk=IE13_TSInt1a-2a_pCl_2
#p geom=checkpoint guess=read SCRF=(PCM,Solvent=dichloroethane) BP86/genecp temperature=273.15 opt=(ts, noeigentest, calcfc, modredundant) EmpiricalDispersion=GD3 freq=noraman nosymm
# scf(maxcyc=100) gfinput gfprint

opt freq

1 1

92 116 A
92 118 A

C H P O F 0
6-31G*
****
Au Fe 0
SDD 
****
Cl 0
LANL2DZ
D 1 1.0
0.64 1.0
****

Au Fe 0
SDD
Cl 0
LANL2DZ




