#
#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 "TSEG14_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 "TSEG14_LLT.hess" end

* xyz 1 1
  Au          0.01195570953267     -2.10869993827019      0.14724657155380
  C           1.19047135184447      0.08030148756489      1.29718070798597 newgto "def2-tzvp(-f)" end
  C          -0.01616585636588     -0.29436020705015      1.21106666394930 newgto "def2-tzvp(-f)" end
  C           0.33095410911799      2.20468452034461      2.20340577354694 newgto "def2-tzvp(-f)" end
  C           1.54432389352383      1.77045361639816      2.62748020955386 newgto "def2-tzvp(-f)" end
  H           1.61821561735448      1.11806351814799      3.49114173953532
  C          -1.25700489081677      0.37667383501052      1.67408740268691
  H          -1.96048800582271     -0.33062748845252      2.13480675083884
  H          -1.75817551498543      0.80513284363970      0.79152596237653
  C          -0.88702730226937      1.50160517023178      2.69071911594634
  P          -0.08813183119350     -4.09695515618586     -1.00026890142982
  C           1.12401913255976     -4.22416154133938     -2.34683692467740
  C           0.20772366149137     -5.54838078593418      0.05097677641289
  H           2.23125023998216     -0.00146539628536      1.03726650594773
  C          -1.70487878211854     -4.38376073731131     -1.77651404519661
  H          -1.91939304339218     -3.57320669749856     -2.48901838709695
  H          -1.70378842497505     -5.34823127838382     -2.30785965430620
  H          -2.48691293838703     -4.39306681947184     -1.00247580281363
  H           0.95932478799921     -3.41066192517589     -3.06911031330589
  H           1.01953807848704     -5.19456192310403     -2.85691034258857
  H           2.14061153538468     -4.13450761002149     -1.93552697345625
  H           1.20882432953013     -5.47694748718513      0.50192877866868
  H           0.14083776208201     -6.46924991881152     -0.54913612240158
  H          -0.54299948470027     -5.57939619262480      0.85487892191668
  H           2.46348184550738      2.21712168782476      2.26275217599736
  H          -1.75034755741047      2.17315490703198      2.78319502845027
  H          -0.68616798146117      1.04356949357145      3.66800089264397
  C           0.19809315439729      3.22641339071770      1.13159755102512
  C          -0.87010616823519      4.13645627337906      1.15750930301698
  C           1.13391174149750      3.29647447149558      0.08562711460905
  C          -1.00041552439910      5.10781673138541      0.16793223159514
  H          -1.60099297724681      4.10681185408436      1.96770618182927
  C           1.01054849695300      4.25487799744313     -0.91486683692950
  H           1.95973322122729      2.58346427774673      0.03830277567204
  C          -0.05763418576379      5.14644663550312     -0.85413646912750
  H          -1.82115299924504      5.82583648228055      0.18411629527448
  H           1.72574218112315      4.31154927855977     -1.73625412708801
  N          -0.19760138253724      6.16404279120284     -1.91498437113241
  O          -1.12787833646273      6.93867168552826     -1.83667962646790
  O           0.62545667819282      6.16894345401372     -2.80628745301531
*

