%nproc=20
%Mem=40000MB
%Chk=IE13_TSInt1b-2b_2_more2
#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                  7.83096967   12.69654141    8.33240612
 Fe                 8.52363464   17.08356106   11.14848686
 Au                 8.15056122   14.64185670    7.06690134
 C                  7.66900189   11.62070405   10.90526626
 H                  7.17807558   10.78286979   10.40645921
 C                  8.00885148   11.48123949   12.25577031
 H                  7.75461285   10.55928562   12.78807080
 C                  8.69865217   12.51966302   12.90299469
 H                  9.00811942   12.41557837   13.94815599
 C                  8.95993164   13.70681585   12.21253664
 H                  9.45127656   14.54300378   12.71925988
 C                  8.78661364   15.22739581   10.26381532
 C                  9.78723831   17.21640007    9.58648640
 H                 10.54701003   17.98548554    9.45098353
 C                 10.01266379   15.98423215   10.27989015
 H                 10.94801879   15.67046203   10.74417558
 C                  7.91368300   16.83041600   13.09650600
 H                  7.70756100   15.86682400   13.56477100
 C                  7.80351509   16.01656405    9.56037052
 H                  6.76307512   15.72031279    9.46780485
 C                  8.40934149   17.26145579    9.11125627
 C                  9.02136100   18.71553700   12.29278800
 H                  9.80944300   19.42692000   12.03987300
 C                  9.18790900   17.49914200   13.04859300
 H                 10.12516400   17.13129200   13.47020100
 C                  7.64574700   18.79293900   11.87524400
 H                  7.21502700   19.56839100   11.23845200
 C                  8.72160094   19.40572145    7.89815377
 H                  9.70055178   19.47620195    8.37977418
 C                  7.86107467   18.32892823    8.23685331
 C                  6.96225400   17.62893700   12.37494100
 H                  5.91144900   17.38454400   12.23472700
 C                  6.24867358   19.28984069    6.64967995
 H                  5.25916918   19.24825210    6.18081962
 C                  7.13125548   20.32276252    6.31238594
 H                  6.84377379   21.07468892    5.57055677
 C                  6.57438490   18.30420859    7.60973566
 C                  4.97136119   17.24260940    9.23458105
 H                  5.42737892   17.83698268   10.02978531
 C                  5.48609853   17.33516193    7.92791353
 C                  3.91072791   16.36979851    9.52400019
 C                  3.79533179   15.72732157    7.20117545
 C                  3.30411955   15.61653268    8.51032304
 H                  2.47962834   14.93817629    8.74018100
 C                  8.37189143   20.38859769    6.96529765
 H                  9.07145056   21.20225468    6.74821346
 C                  4.87925763   16.56866548    6.90896152
 H                  5.25999698   16.62423542    5.88619793
 C                  3.51813374   16.15127660   10.96272899
 C                  3.11167870   14.95714190    6.09728446
 F                  4.42934594   15.32733794   11.58133444
 F                  3.50572655   17.31788259   11.67454942
 F                  2.29871128   15.57134706   11.09694399
 F                  2.02159732   15.62379060    5.62027675
 F                  3.94005197   14.73355102    5.03747381
 F                  2.66970238   13.73737089    6.53545186
 C                  9.30239618   11.55790083    7.86554017
 C                  9.32872404   11.40784071    6.32854614
 H                  9.38079190   12.38511996    5.81610418
 H                 10.22687027   10.82981067    6.04335742
 H                  8.44777223   10.86157930    5.95040273
 C                 10.56532749   12.30651707    8.35894781
 H                 10.62322603   13.34815223    7.99514806
 H                 10.61023699   12.33575334    9.46176628
 H                 11.46082957   11.77132428    7.99262907
 C                  9.27946352   10.16306519    8.52414690
 H                 10.18679572    9.61980245    8.20023429
 H                  9.30999430   10.22565100    9.62367633
 H                  8.40916629    9.55909228    8.22562440
 C                  6.08986334   12.02592334    7.87812172
 C                  5.78533653   12.46047387    6.42412423
 H                  4.78120978   12.09329242    6.14620872
 H                  5.77401629   13.55831725    6.31649889
 H                  6.51117067   12.05179455    5.70119157
 C                  5.90934313   10.49606330    7.96970373
 H                  4.85465806   10.26199861    7.73301339
 H                  6.53604147    9.96115721    7.23662660
 H                  6.11133026   10.08428425    8.97066766
 C                  5.11467686   12.75381152    8.82963186
 H                  4.08297637   12.61287159    8.46092765
 H                  5.17318484   12.37912523    9.86438737
 H                  5.31082691   13.83962226    8.84562347
 C                  7.96906228   12.79830330   10.17558101
 C                  8.56653725   13.89410790   10.86633607
 C                  8.27953428   16.03410269    5.34695811
 C                  7.27392963   16.05585676    4.30950722
 C                  6.85530443   14.85418267    3.69203840
 C                  6.71546277   17.29135640    3.90395759
 C                  5.89329648   14.89317622    2.67411554
 H                  7.28902984   13.90439921    4.02026456
 C                  5.74691590   17.31534762    2.89120876
 H                  7.04195084   18.21132600    4.39635798
 C                  5.33302537   16.11972096    2.27676078
 H                  5.57144201   13.96142218    2.19834674
 H                  5.31366909   18.27239321    2.58239700
 H                  4.57490305   16.14448861    1.48720953
 C                  9.37417900   16.31418400    5.89761000
 C                 10.64736627   16.64738337    6.53055249
 H                 10.70836072   17.74617831    6.64579467
 H                 10.67777404   16.21801955    7.54827661
 C                 11.89504920   16.11625748    5.75921058
 C                 12.26477917   17.02322898    4.54172004
 H                 12.89545191   17.85464065    4.90831675
 H                 12.90000205   16.41269689    3.87288647
 C                 13.07494477   16.14490970    6.76511775
 H                 13.22088892   17.18735591    7.11221177
 H                 13.99754521   15.82070243    6.24875141
 C                 11.61763495   14.67467893    5.30056488
 H                 10.79754258   14.66528654    4.54815075
 H                 11.27559644   14.06841052    6.16672734
 O                 12.80729204   14.12443767    4.74175418
 O                 12.81569436   15.33544473    7.91800050
 C                 12.60683572   12.78349510    4.29844385
 H                 13.55270863   12.44765928    3.84426127
 H                 12.35104703   12.11187824    5.14530447
 H                 11.79431555   12.71991715    3.54297940
 C                 13.58712383   14.12846498    7.96453835
 H                 13.24158033   13.56964187    8.84901549
 H                 13.44095602   13.51274243    7.05680983
 H                 14.66885940   14.34749299    8.07558297
 C                 11.07537027   17.56335691    3.79436514
 H                 10.50486444   16.83473317    3.19891783
 C                 10.64308359   18.84888505    3.79329553
 C                 11.30503808   19.97251323    4.56248844
 H                 12.32231005   19.72898129    4.91241388
 H                 11.36869680   20.87945099    3.93219123
 H                 10.69918017   20.24469109    5.44712037
 C                  9.41497811   19.26252189    3.00873016
 H                  9.67782520   20.01637132    2.24048894
 H                  8.92790802   18.40926175    2.50695804
 H                  8.67024719   19.73934903    3.67550531

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

Au Fe 0
SDD

