%nprocshared=20
%mem=41GB
%chk=Cl-TS3a-8.chk
#p opt=(maxstep=17,modredundant) B3LYP genecp SCRF=(PCM,Solvent=Dichloromethane) EmpiricalDispersion=GD3  nosymm scf(xqc,maxcyc=512)

opt freq

1 1
 C                  2.22879289   -1.41988547   -1.55160963
 C                  1.01049019   -1.09234797   -0.93188856
 C                  0.22546164   -2.11236891   -0.37369745
 C                  1.86835483   -3.75412284   -1.09405477
 H                 -0.70383852   -1.87582332    0.13576663
 H                  2.19606056   -4.78828924   -1.14853261
 C                  0.80916836    0.37296059   -0.95046710
 C                 -0.30780723    1.03561059   -0.58370944
 C                  2.94648148   -0.19669612   -2.05868109
 H                  2.93791170   -0.13721092   -3.15225326
 H                  3.99426604   -0.18456206   -1.74247832
 C                  2.10621197    1.00137285   -1.46655323
 H                  1.90920769    1.73275282   -2.25575070
 C                  2.93683802    1.68666507   -0.42067004
 C                  2.85890914    1.33786234    0.92629710
 H                  3.38489297    1.96852430    1.64283735
 H                  1.92383316    0.90146286    1.27786395
 C                  3.96160433    2.64891976   -0.90772804
 H                  3.43186591    3.59555733   -1.09480251
 H                  4.74703779    2.83876949   -0.17299551
 H                  4.39534502    2.33813136   -1.86335201
 P                 -4.30853630   -0.33847055    0.63998404
 C                 -5.17865603    0.76621143    1.82232504
 H                 -6.16936042    0.36493200    2.06031828
 H                 -4.59068009    0.85437146    2.74041617
 H                 -5.28608807    1.76000405    1.37831873
 C                 -4.32221251   -1.98658611    1.45083487
 H                 -5.34528132   -2.27760701    1.71039329
 H                 -3.89528690   -2.72824160    0.76969659
 H                 -3.71267879   -1.95159534    2.35822276
 C                 -5.47787205   -0.51234087   -0.76642479
 H                 -5.58631452    0.45229226   -1.27029099
 H                 -5.08153402   -1.23846864   -1.48202283
 H                 -6.45625912   -0.84930189   -0.40859064
 Au                -2.17434437    0.39486403    0.01104524
 C                  0.65798399   -3.43607163   -0.46235977
 H                  0.05360857   -4.22667442   -0.02619615
 C                  2.66231165   -2.74109248   -1.63738846
 H                  3.61073293   -2.97724696   -2.11238478
 H                  3.59822222    0.29782976    0.84184873
 O                  4.33546471   -0.90026297    0.85453383
 H                  5.22926926   -0.68315326    1.25834711
 C                  3.67816616   -1.89983350    1.66183372
 O                  6.65777814   -0.23869117    1.95409017
 H                  3.60841503   -1.57782460    2.70622401
 H                  2.68128769   -2.04565202    1.24502342
 H                  4.23713183   -2.83742414    1.59757344
 H                  7.38283726   -0.77336552    1.59072118
 C                  6.96760882    1.15075045    1.74915881
 H                  6.15380948    1.72077037    2.20202143
 H                  7.90671333    1.41584880    2.24607797
 H                  7.03469103    1.39801414    0.68247727
 Cl                -0.17208966    2.78903352   -0.65218399

15 40 F
40 41 F

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

Au 0
SDD


--link1--
%nproc=20
%Mem=41GB
%chk=Cl-TS3a-8.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

15 40 A
40 41 A

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

Au 0
SDD








