%nprocshared=20
%mem=40000MB
%chk=Rent_TS_chair_test3_st97.chk
#p opt=(modredundant,maxstep=3) freq=noraman b3lyp/genecp scrf=(solvent=toluene,pcm)
nosymm # empiricaldispersion=gd3 gfinput gfprint scf=maxcyc=100

Trying to mimmic Imma's conformation of the nine for a more stable cha  ir
TS

0 1
 Au                 1.20235900    3.85182400   -1.72557000
 P                  2.66530600    2.65526200   -0.46952600
 O                  2.50058800    2.52439400    1.13033000
 O                  4.14051700    3.31550500   -0.63727500
 O                  2.96556500    1.09152300   -0.86889700
 O                 -2.50010100   -1.68809800    2.48165100
 N                 -2.60913700    0.58648900    2.07994600
 H                 -3.29433500    1.30928500    1.91036300
 N                 -4.32509600   -0.73669800    1.40248200
 H                 -4.50453900    0.04431600    0.77658600
 C                  1.24319600    2.03554100    1.57191600
 C                  0.18095500    2.92258800    1.69033100
 H                  0.33287100    3.98251200    1.52800500
 C                 -1.08752800    2.41295700    1.92830400
 H                 -1.93806600    3.08537100    1.93168600
 C                 -1.28530800    1.02905200    2.05564800
 C                 -0.17861500    0.16579800    2.07026900
 H                 -0.32930600   -0.89249000    2.22302800
 C                  1.08919700    0.67194700    1.79420700
 H                  1.94404600    0.01165400    1.70139500
 C                 -3.09144400   -0.70933800    2.02591700
 C                 -5.34868600   -1.68261700    1.52110500
 C                 -5.16861400   -2.94789000    2.10607000
 H                 -4.18930200   -3.22402200    2.47255800
 C                 -6.25091500   -3.82461800    2.19823600
 H                 -6.09805100   -4.80030700    2.65329700
 C                 -7.51134100   -3.47270900    1.70949800
 H                 -8.34414700   -4.16678500    1.78152300
 C                 -7.68691900   -2.21469600    1.12653800
 H                 -8.65817200   -1.91343100    0.74651400
 C                 -6.62120400   -1.32206000    1.03875800
 C                  5.24486800    2.62699200   -0.11848100
 C                  5.80758400    3.15552100    1.07445600
 C                  6.90990200    2.51073300    1.59146000
 H                  7.37501100    2.89142800    2.49675900
 C                  7.42710500    1.33005900    0.99360800
 C                  8.52670000    0.64169500    1.57462200
 H                  8.98692000    1.05967800    2.46638600
 C                  8.99155700   -0.53575900    1.03429400
 H                  9.82928700   -1.05478400    1.49113400
 C                  8.36322200   -1.08179400   -0.11035700
 H                  8.71533300   -2.02441800   -0.51979400
 C                  7.30352100   -0.43322300   -0.70643400
 H                  6.82655700   -0.86861800   -1.57687100
 C                  6.81541900    0.79925400   -0.19192000
 C                  5.71529100    1.50969400   -0.78572600
 C                  5.04236100    1.06500500   -2.04512100
 C                  5.75335500    0.90148600   -3.28229100
 C                  7.12611100    1.24134600   -3.43617500
 H                  7.66958400    1.64215000   -2.58841500
 C                  7.76766100    1.07557700   -4.64483800
 H                  8.81587700    1.34542600   -4.73923600
 C                  7.07183600    0.56105900   -5.76574300
 H                  7.59042300    0.42941900   -6.71110300
 C                  5.73757700    0.23932700   -5.65568700
 H                  5.18847400   -0.13953100   -6.51411800
 C                  5.04109900    0.41283300   -4.42760300
 C                  3.64610700    0.16569200   -4.33926000
 H                  3.12359200   -0.19482400   -5.22085300
 C                  2.92280700    0.44246400   -3.19515700
 C                  3.66876400    0.86430600   -2.05338900
 C                  5.15207900    4.33503300    1.71374200
 C                  5.20801200    5.59125600    1.06814400
 C                  5.96834200    5.81124500   -0.12525300
 H                  6.55249200    4.99320600   -0.53378500
 C                  5.96121600    7.02638600   -0.75830400
 H                  6.53168900    7.16008200   -1.67358000
 C                  5.20885800    8.11647600   -0.23296100
 H                  5.20386400    9.06786800   -0.75548400
 C                  4.48490900    7.95702900    0.91756300
 H                  3.90580800    8.78103600    1.32745700
 C                  4.45072400    6.69956100    1.59916400
 C                  3.67432800    6.51135300    2.74723700
 H                  3.09103200    7.34420000    3.13484300
 C                  3.60607900    5.27302500    3.39281600
 C                  2.76430100    5.07714600    4.53405300
 H                  2.20050200    5.92811600    4.90949400
 C                  2.65636400    3.84895300    5.12904500
 H                  2.00419100    3.70861800    5.98678100
 C                  3.39692500    2.74312200    4.61772300
 H                  3.29303100    1.76874100    5.08672600
 C                  4.22379900    2.89261500    3.53542300
 H                  4.76037000    2.03505600    3.14641100
 C                  4.36543600    4.15639200    2.87539300
 C                  1.43123900    0.44548300   -3.13933500
 C                  0.74512100   -0.36277200   -2.19932500
 C                  1.39036200   -1.39996800   -1.45389500
 H                  2.44981300   -1.57928700   -1.60989700
 C                  0.68723300   -2.18224000   -0.57252600
 H                  1.19958100   -2.97264200   -0.02946200
 C                 -0.70383600   -1.96898000   -0.34741000
 H                 -1.23480600   -2.56367400    0.38931100
 C                 -1.35781800   -0.97597600   -1.02650300
 H                 -2.41034800   -0.77449900   -0.86046600
 C                 -0.66811100   -0.16731400   -1.98213400
 C                 -1.35199000    0.80381900   -2.71645200
 H                 -2.40084300    0.97834100   -2.50576500
 C                 -0.71203800    1.54111200   -3.71521900
 C                 -1.44652200    2.48789100   -4.49473400
 H                 -2.48827000    2.65718400   -4.24808200
 C                 -0.85132800    3.17386200   -5.51852800
 H                 -1.42494900    3.88259800   -6.10637500
 C                  0.53256600    2.97988400   -5.78249500
 H                  1.00672100    3.53779300   -6.58711300
 C                  1.28786000    2.12913800   -5.01444000
 H                  2.34763900    2.03264300   -5.21808000
 C                  0.70375500    1.35560700   -3.95691500
 H                 -6.78775100   -0.33771100    0.60840000
 S                 -2.42834000    4.33501200   -1.09639900
 O                 -5.24353500    2.37007000    1.12726600
 O                 -5.82500000    2.99914900   -1.26075800
 O                 -2.72677700    4.79988200   -2.46376300
 O                 -1.28328800    3.40519700   -0.96086500
 P                 -4.52557500    2.60676300   -0.34169300
 C                 -6.24033000    3.21722000    1.59125900
 C                 -5.94232900    3.98688200    2.75065100
 C                 -4.32443600    2.60593300    4.09091300
 C                 -5.20410500    1.47468900    4.07337600
 H                 -6.16165900    1.55489900    3.57161800
 C                 -4.85151700    0.28763300    4.66158500
 H                 -5.52627600   -0.56184600    4.60554000
 C                 -3.59769100    0.14519500    5.32194800
 H                 -3.32749300   -0.81093700    5.75959400
 C                 -2.73577000    1.20645700    5.38477100
 H                 -1.77268300    1.11092000    5.87986500
 C                 -3.06452600    2.46190400    4.78428700
 C                 -2.18411600    3.54613300    4.84197500
 H                 -1.23077700    3.42800700    5.35239700
 C                 -2.48815100    4.77168600    4.24292400
 C                 -1.58009500    5.87489100    4.31150500
 H                 -0.63809000    5.73201200    4.83615000
 C                 -1.88341200    7.07598900    3.72852400
 H                 -1.18715600    7.90807400    3.78974900
 C                 -3.10657000    7.23051600    3.01479200
 H                 -3.32260000    8.17510900    2.52355500
 C                 -3.99254700    6.19084900    2.90497000
 H                 -4.89658800    6.31426500    2.32075200
 C                 -3.73696200    4.92654300    3.52891600
 C                 -7.77102400    2.23513200   -0.11249500
 C                 -8.87332000    1.31387000   -0.03147200
 C                 -9.73527500    1.22836700    1.09740700
 H                 -9.55615000    1.87092000    1.95080000
 C                -10.78522500    0.33659800    1.12510700
 H                -11.42535600    0.28845100    2.00146300
 C                -11.03289300   -0.52319700    0.02785000
 H                -11.86989400   -1.21490300    0.05930800
 C                -10.19355300   -0.49696400   -1.06274200
 H                -10.35008700   -1.17443600   -1.89837000
 C                 -9.08895800    0.39738800   -1.11378600
 C                 -8.17245500    0.35981700   -2.19526800
 H                 -8.32544600   -0.36519100   -2.98993700
 C                 -7.06762600    1.18363700   -2.24177100
 C                 -6.90834900    2.12942200   -1.19272700
 C                 -1.89296300    5.85565800   -0.15944000
 F                 -2.87042000    6.76447700   -0.09950500
 N                 -3.68725700    3.97377300   -0.20861200
 F                 -1.50881300    5.52741300    1.07979900
 F                 -0.83863000    6.41166700   -0.78734800
 C                 -6.91901800    4.84176600    3.21875400
 H                 -6.72317400    5.43066800    4.11065200
 C                 -8.16244600    4.99367800    2.55407100
 C                 -9.12611600    5.93724600    3.00364500
 H                 -8.89600100    6.53539600    3.88192500
 C                -10.31895600    6.10202700    2.33723000
 H                -11.04582300    6.82986900    2.68666200
 C                -10.59361800    5.32917900    1.18300900
 H                -11.52652700    5.47676900    0.64601600
 C                 -9.68664100    4.39577300    0.73074400
 H                 -9.90648300    3.81522300   -0.15799700
 C                 -8.45313700    4.18529100    1.40692600
 C                 -7.48203400    3.22157400    0.96897100
 C                 -4.63758700    3.83601200    3.46013800
 O                 -3.89784700    1.30288000   -0.69161900
 C                 -6.05472200    1.05971600   -3.33148600
 C                 -5.20241600   -0.06919700   -3.35918000
 C                 -5.96344900    2.05477800   -4.33170900
 C                 -4.26013500   -0.21743000   -4.44724400
 C                 -5.19209400   -1.07144300   -2.33559400
 C                 -5.00679100    1.90101600   -5.40263800
 C                 -6.79569300    3.21933200   -4.34125400
 C                 -3.39284900   -1.35579300   -4.47700700
 C                 -4.19206400    0.76489800   -5.43798700
 C                 -4.34251400   -2.14488500   -2.40022800
 H                 -5.82187500   -0.98106800   -1.46022700
 C                 -4.91683100    2.91304900   -6.40873500
 C                 -6.68604600    4.16445400   -5.32880000
 H                 -7.52539300    3.34962200   -3.54926300
 C                 -3.43404000   -2.29890500   -3.48679000
 H                 -2.68621800   -1.44125900   -5.29877800
 H                 -3.46966700    0.65600200   -6.24370100
 H                 -4.34240600   -2.87173800   -1.59257300
 H                 -4.18573600    2.78487300   -7.20365300
 C                 -5.73361200    4.01269500   -6.37866700
 H                 -7.32963200    5.03997700   -5.31322700
 H                 -2.75829100   -3.14890900   -3.50701800
 H                 -5.66256100    4.77124300   -7.15396700
 C                  3.50822400    6.38352800   -5.10242900
 C                  4.70726900    5.77084000   -5.83762300
 C                  3.98218500    7.49722800   -4.16368100
 O                  3.57590800    7.67508400   -3.03645300
 O                  4.84087200    5.71815100   -7.03946900
 O                  4.86775000    8.29388100   -4.78718600
 O                  5.56086100    5.23090700   -4.95002400
 C                  5.34716600    9.42243300   -4.02777700
 H                  5.91408500    9.07742400   -3.15966000
 H                  5.98937000    9.97966000   -4.70887400
 H                  4.50882800   10.03758600   -3.69167600
 C                  6.67222100    4.49320100   -5.50184500
 H                  7.30265300    5.15230300   -6.10391400
 H                  7.21673200    4.10282300   -4.64348400
 H                  6.30690600    3.66814200   -6.11862600
 C                  2.48285500    6.96987300   -6.10357600
 H                  2.92229700    7.85148700   -6.58450300
 H                  2.30463700    6.22910100   -6.88964800
 C                  1.21256100    7.30506800   -5.37677400
 H                  1.30946100    7.99884300   -4.54494200
 C                 -0.01447000    6.89198100   -5.76990900
 H                 -0.07654000    6.24048700   -6.64199800
 C                 -1.27584800    7.14219700   -5.08246700
 C                 -1.35636800    7.88279300   -3.88282400
 C                 -2.45684700    6.55364200   -5.57806400
 C                 -2.56486100    8.01297700   -3.20635600
 H                 -0.46421200    8.33403400   -3.46063000
 C                 -3.66542500    6.68788100   -4.90183600
 H                 -2.41730900    5.97533700   -6.49794700
 C                 -3.72163800    7.41411700   -3.71108000
 H                 -2.59846800    8.55337200   -2.26529600
 H                 -4.55336700    6.19359000   -5.28065200
 H                 -4.65658100    7.48900300   -3.16414400
 C                  2.84458800    5.24960300   -4.29265500
 H                  2.80109000    4.35000300   -4.91524900
 H                  3.46794500    5.01748100   -3.42656200
 C                  1.47344800    5.50923900   -3.80885900
 C                  0.42669500    5.25504300   -3.16581000
 H                 -0.63075200    5.47537400   -3.14577500

B 215 233 F
B 217 233 F

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

Au 0
SDD

--link1--
%nproc=20
%Mem=40000MB
%Chk=Rent_TS_chair_test3_st97.chk
#p geom=checkpoint guess=read SCRF=(PCM,Solvent=toluene) b3lyp/genecp opt=(ts,noeigentest,calcfc,modredundant,maxstep=3) EmpiricalDispersion=GD3 freq=noraman nosymm
# scf(maxcyc=100) gfinput gfprint

Ts

0 1

233 215 A
233 217 A

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

Au 0
SDD








