%nprocshared=20
%mem=41GB
%chk=Ph-TS1-2-5exo.chk
#p opt=(maxstep=17,modredundant) B3LYP genecp SCRF=(PCM,Solvent=Dichloromethane) EmpiricalDispersion=GD3  nosymm scf(xqc,maxcyc=512)

opt freq

1 1
 C                  2.51706474   -2.49100799   -0.77451836
 C                  1.48681664   -1.87585376   -0.04186988
 C                  0.55794828   -2.66320290    0.66230788
 C                  1.64514342   -4.66265018   -0.16236707
 H                 -0.21585736   -2.18405214    1.25351644
 H                  1.70972114   -5.74572797   -0.20795441
 C                  1.43139190   -0.42871947   -0.07093755
 C                  0.71270331    0.64391178   -0.06957183
 C                  3.51584521   -1.55553811   -1.42549738
 H                  3.27006636   -1.42711537   -2.48654905
 H                  4.52196490   -1.98938227   -1.38796178
 C                  3.48704337   -0.19756486   -0.74520806
 H                  3.36816105    0.67013233   -1.38874033
 C                  3.90457675    0.02645583    0.54768644
 C                  4.30303246   -1.06999696    1.49247958
 H                  5.38224059   -0.98880566    1.68201882
 H                  3.80531772   -0.93985684    2.46107067
 H                  4.09637268   -2.07327878    1.12140083
 C                  4.04034680    1.41393999    1.10767581
 H                  3.26430195    1.60160585    1.86066020
 H                  5.00348112    1.50699251    1.62370294
 H                  3.97765688    2.18982283    0.34180583
 P                 -3.65470028   -0.26334018    0.04650769
 C                 -4.62710906    1.05862938    0.86619054
 H                 -5.69169878    0.80287462    0.85917181
 H                 -4.28662156    1.17507050    1.89877021
 H                 -4.47571395    2.00331731    0.33641564
 C                 -4.09311672   -1.80443321    0.94124178
 H                 -5.17775944   -1.95332446    0.93175760
 H                 -3.60427555   -2.65532980    0.45855659
 H                 -3.74357420   -1.73677688    1.97530780
 C                 -4.41243997   -0.44664149   -1.61432466
 H                 -4.24927265    0.46719321   -2.19209851
 H                 -3.94300934   -1.28384070   -2.13829745
 H                 -5.48751053   -0.63071313   -1.51943570
 Au                -1.36214568    0.14935938   -0.00459719
 C                  0.63580045   -4.05274665    0.58969526
 H                 -0.08291237   -4.65905520    1.13282193
 C                  2.58932777   -3.88111674   -0.83473899
 H                  3.39171191   -4.35371134   -1.39475564
 C                  1.04130959    2.14686097   -0.13857646
 C                  1.25618847    2.75786155   -1.37428548
 C                  1.12401449    2.89732638    1.03424480
 C                  1.55436494    4.11888211   -1.43701946
 H                  1.19167180    2.16576950   -2.29868064
 C                  1.42130106    4.25898202    0.97159896
 H                  0.95450971    2.41596035    2.00824885
 C                  1.63660786    4.86980315   -0.26374615
 H                  1.72436578    4.60041564   -2.41094024
 H                  1.48603961    4.85052614    1.89645500
 H                  1.87166529    5.94291666   -0.31346270

7 12 F
7 14 F

C H P 0
6-31G*
****
Au 0
SDD 
****

Au 0
SDD


--link1--
%nproc=20
%Mem=41GB
%chk=Ph-TS1-2-5exo.chk
#p opt=(ts,noeigentest,calcfc,modredundant,maxstep=9) freq=noraman geom=checkpoint guess=read SCRF=(PCM,Solvent=Dichloromethane) B3LYP genecp EmpiricalDispersion=GD3 nosymm scf(xqc,maxcyc=512) gfinput gfprint

opt freq

1 1

7 12 A
7 14 A

C H P 0
6-31G*
****
Au 0
SDD 
****

Au 0
SDD









