#
#IRC LQA looser settings
#
! irc wb97x-d3bj def2-svp def2/J defgrid1 tightscf
%pal nprocs 12 end
%maxcore 8000
%basis NewGTO Au "def2-TZVP" end
newecp Au "def2-ECP" end end
%cpcm smd true
smdsolvent "dichloromethane"
end
%scf guess moread
moinp "TSEG15_LLT.gbw" end
%irc
printlevel 1
method lqa
maxiter 274
tolrmsg 5.e-6
tolmaxg 7.e-5
follow_coordtype massweighted
lqahess lqacalc_bofillupdate
init_displ length
scale_init_displ 0.05
adapt_scale_displ false
scale_displ_sd 0.19
ENFORCESTRICTCONVERGENCE true
BSCORRECTOR true
BSRICHTHRESH 2E-6
INITBSCORRECTOR false
inithess read
hess_filename "TSEG15_LLT.hess" end

* xyz 1 1
  Au         -0.05416822555961     -2.02523079030435      0.22200418945499
  C           1.28577257582641      0.19584126983993      1.07161964978626 newgto "def2-tzvp(-f)" end
  C           0.07879536608023     -0.16430205930901      1.19603616818563 newgto "def2-tzvp(-f)" end
  C           0.58118416397096      2.38982428413911      1.94289303948566 newgto "def2-tzvp(-f)" end
  C           1.84327941989056      1.97819402181952      2.22057912190533 newgto "def2-tzvp(-f)" end
  H           2.03946363316113      1.39005383768331      3.11056540551230
  C          -1.07403616497586      0.54990565441474      1.80085512844597
  H          -1.69478423416792     -0.11746400043822      2.41465756223086
  H          -1.70854727293355      0.92125437376390      0.98042176752174
  C          -0.54779785820633      1.73854941210478      2.66346375446768
  P          -0.31799172943799     -4.05399790044852     -0.82415273529982
  C           0.63935581796618     -4.20180049989568     -2.36044021982479
  C           0.18904875822257     -5.46588249611832      0.19942263861258
  H           2.27588579136098      0.08869531326357      0.66483348676683
  C          -2.03928271707597     -4.39301617845164     -1.29376517343727
  H          -2.39537904977812     -3.60764907583120     -1.97711011461464
  H          -2.10801607977200     -5.37202596073619     -1.79302452415969
  H          -2.67218003704623     -4.39541651448430     -0.39372664625886
  H           0.32672139584598     -3.41637964879612     -3.06475836337297
  H           0.47201011718427     -5.19045449212299     -2.81566375229546
  H           1.70995074341646     -4.07644734500703     -2.13974880218143
  H           1.25309335627470     -5.36675607321732      0.46140727564441
  H           0.03316474435985     -6.40658356441959     -0.35134824036023
  H          -0.40529031804740     -5.48035400643005      1.12523648158580
  H           2.70186506298516      2.38113626785039      1.69391775009651
  H          -1.38397628678664      2.42545692263716      2.84684796857810
  H          -0.19488501016203      1.34925483802282      3.62724112583645
  C           0.28750037758114      3.31183818353623      0.81451491861602
  C          -0.83331731567036      4.15241888528628      0.86611713503932
  C           1.12482319350399      3.34461679832803     -0.31199338434940
  C          -1.09028918099541      5.01940960265943     -0.18716313777929
  H          -1.50926693866794      4.17104793652511      1.72209213393828
  C           0.83932335842043      4.21171740162802     -1.35420896915413
  H           1.99232748714141      2.68967796809943     -0.40879090550014
  C          -0.26517461934301      5.06156802669428     -1.30756096875376
  F          -2.14604107603708      5.83564475017266     -0.14816483565791
  F          -0.52734065232944      5.88973589610437     -2.31541377871054
  F           1.61608303380048      4.24583418143748     -2.43956408000041
*

