%nproc=20
%Mem=40000MB
%Chk=IE13_TSInt1b-2b_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                  8.24041611   12.73911088    8.69038224
 Fe                 8.39633011   17.49704788   10.89054024
 Au                 8.59954111   14.47121088    7.17775424
 C                  7.75412111   12.02766588   11.38847224
 H                  8.02945411   11.01776988   11.09293424
 C                  7.16057711   12.19264188   12.64570024
 H                  7.03006511   11.32396988   13.29900324
 C                  6.70979211   13.46215788   13.03922624
 H                  6.20603111   13.60388188   14.00114824
 C                  6.93585811   14.55502888   12.19848324
 H                  6.63430711   15.56069188   12.50552424
 C                  7.84707211   15.64293388   10.16805924
 C                  8.86355811   17.35328988    8.94482724
 H                  9.63752211   17.91359688    8.41031824
 C                  9.09381311   16.09077588    9.59771324
 H                 10.05606211   15.58834888    9.71219824
 C                  8.77991400   17.30668300   12.89676700
 H                  8.75331900   16.35450400   13.42966600
 C                  6.85510211   16.64549288    9.86141924
 H                  5.81496111   16.59609888   10.17810524
 C                  7.46080611   17.69218488    9.06539124
 C                  9.50686800   19.07673700   11.57373200
 H                 10.12939100   19.71016800   10.93922200
 C                  9.91893900   17.84886500   12.20574500
 H                 10.90593400   17.38861100   12.13676800
 C                  8.11508200   19.28834500   11.87316400
 H                  7.49655600   20.10068000   11.48609800
 C                  7.62363111   20.11118188    8.48037424
 H                  8.68949711   20.04520088    8.71677024
 C                  6.82733511   18.94642288    8.60442024
 C                  7.66215600   18.19308200   12.68984800
 H                  6.64545600   18.04964000   13.05971200
 C                  4.88943111   20.30614288    7.98433524
 H                  3.81691111   20.36486188    7.77018224
 C                  5.69119811   21.45610288    7.89765224
 H                  5.24282311   22.42231988    7.64209724
 C                  5.44187511   19.04930088    8.30287124
 C                  3.80782111   17.45782888    9.36531024
 H                  3.89431511   18.03650988   10.28991324
 C                  4.55964911   17.84308788    8.23854724
 C                  3.00786211   16.30827888    9.33048124
 C                  3.56269211   15.98674188    7.00742724
 C                  2.86962911   15.56957388    8.14781624
 H                  2.21870211   14.69276088    8.11378224
 C                  7.07129011   21.34901588    8.12538724
 H                  7.71615511   22.23163188    8.04767324
 C                  4.42306011   17.10519888    7.04787124
 H                  4.97967611   17.40652888    6.15448724
 C                  2.24210411   15.90563188   10.56789824
 C                  3.34139411   15.29044588    5.69115724
 F                  2.96167111   16.15716688   11.70246024
 F                  1.06964411   16.59620188   10.68274124
 F                  1.93015311   14.57925588   10.56540424
 F                  3.06856211   16.19594788    4.71323924
 F                  4.45270311   14.59962088    5.29528424
 F                  2.30336611   14.41170088    5.74251924
 C                  9.77361889   11.62782012    8.53442676
 C                  9.77885389   11.01289912    7.11726776
 H                  9.68712489   11.78349512    6.33099976
 H                 10.74452089   10.49686012    6.96040376
 H                  8.97760289   10.27064312    6.98219476
 C                 10.98380789   12.57900512    8.69304476
 H                 11.02015289   13.34509812    7.89708876
 H                 10.97311089   13.09110812    9.67212276
 H                 11.91314989   11.98280612    8.62944476
 C                  9.91446189   10.49483712    9.57383376
 H                 10.83963289    9.93678312    9.33794076
 H                 10.01935689   10.88302712   10.59854076
 H                  9.08288389    9.77185912    9.53611276
 C                  6.55941100   11.91708100    8.16747700
 C                  6.41081500   12.07444100    6.63199700
 H                  5.51641000   11.51823700    6.29094000
 H                  6.28471400   13.13487000    6.35918300
 H                  7.26743800   11.67412500    6.06558000
 C                  6.44975100   10.45214600    8.60302500
 H                  5.41069400   10.09317900    8.50192900
 H                  7.12250600    9.79612700    8.02847500
 H                  6.71191400   10.33020000    9.66819200
 C                  5.44037900   12.75931500    8.82959500
 H                  4.46779600   12.39889200    8.44731600
 H                  5.42841200   12.65688400    9.92856700
 H                  5.53606500   13.83078100    8.57995900
 C                  7.94615711   13.11322588   10.49541824
 C                  7.59206811   14.41793588   10.95340924
 C                  8.92965711   15.60223788    5.33652324
 C                  7.83391715   15.59829777    4.35430756
 C                  7.25308266   14.34649963    4.03451871
 C                  7.40022301   16.73849080    3.63590643
 C                  6.31460931   14.22864040    3.00186044
 H                  7.56088898   13.45579539    4.59080703
 C                  6.45340467   16.61841591    2.60582214
 H                  7.79062247   17.74278879    3.87454606
 C                  5.91474580   15.36402058    2.27400590
 H                  5.89397606   13.24476644    2.76803328
 H                  6.13911859   17.51694024    2.06347318
 H                  5.18272332   15.27239979    1.46439034
 C                 10.16092991   15.93608703    5.53061434
 C                 11.47730946   15.54855119    6.10425187
 H                 11.83706054   16.33243878    6.79514371
 H                 11.39062326   14.61654321    6.68186069
 C                 12.47144415   15.34746878    4.93560576
 C                 12.52475310   16.69372260    4.16021975
 H                 13.30161591   17.33931828    4.60571479
 H                 12.82588635   16.51330255    3.11740495
 C                 13.85474038   14.97775108    5.49829904
 H                 14.24026585   15.80569059    6.12459276
 H                 14.54772260   14.83029673    4.65160211
 C                 11.95908525   14.19924885    4.02810152
 H                 10.96796714   14.45667838    3.61317625
 H                 11.84019634   13.29152711    4.64928028
 O                 12.89104823   13.90496066    2.98530665
 O                 13.75198179   13.78837383    6.29253448
 C                 12.45142049   14.17671242    1.64937981
 H                 12.82669100   13.37118294    0.99661162
 H                 11.34936106   14.20105084    1.57805560
 H                 12.84848184   15.14220099    1.28286590
 C                 14.66750203   12.76433802    5.88738343
 H                 14.50597980   11.90872712    6.56001132
 H                 14.47662266   12.44902411    4.84388112
 H                 15.71937696   13.09677971    5.97644938
 C                 11.17764666   17.38998385    4.22966351
 H                 10.44848620   17.16762369    3.43835368
 C                 10.85321736   18.36290087    5.15470129
 C                 11.81394546   18.84457703    6.21693048
 H                 12.74552682   19.23025196    5.76862975
 H                 11.36299822   19.63471649    6.83375664
 H                 12.10918253   18.02297747    6.88873745
 C                  9.47490988   18.96158657    5.14551296
 H                  9.47208525   19.88910853    4.54426084
 H                  8.80379947   18.23445635    4.65119673
 H                  9.10950951   19.20501219    6.15579675

97 121 F
97 123 F

C H P O F 0
6-31G*
****
Au Fe 0
SDD 
****

Au Fe 0
SDD

-—link1-- 
%nproc=20
%Mem=40000MB
%Chk=IE13_TSInt1b-2b_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

97 121 A
97 123 A

C H P O F 0
6-31G*
****
Au Fe 0
SDD 
****

Au Fe 0
SDD



