%nprocshared=20
%mem=40000MB
%chk=Rent_TS_R_chair_3_2.chk
#p opt=modredundant b3lyp/genecp scrf=(solvent=toluene,pcm)
nosymm # empiricaldispersion=gd3 gfinput gfprint scf=maxcyc=100

TS calculation, try to put close aryl rings for pi stacking

0 1
Au                 0.83643600    4.03470600   -1.38233000
 P                  2.45539500    3.00625300   -0.15090000
 O                  2.36144700    3.13883000    1.45109700
 O                  3.96484700    3.46433600   -0.51304100
 O                  2.53001900    1.37855200   -0.30268900
 O                 -2.76334200   -0.64951700    3.53417600
 N                 -2.80839800    1.46944200    2.58029800
 H                 -3.44033800    2.08979800    2.07312400
 N                 -4.73738800    0.26751700    2.74938900
 H                 -5.09997400    1.07889000    2.25455800
 C                  1.08313700    2.76062200    1.95434600
 C                  0.02465300    3.66479000    1.87579600
 H                  0.19427100    4.69676500    1.58470900
 C                 -1.25539100    3.20151900    2.14419700
 H                 -2.08761600    3.89015000    2.07823500
 C                 -1.47335800    1.85684000    2.50787900
 C                 -0.37507200    1.00892300    2.72440100
 H                 -0.53910700   -0.00499400    3.05893400
 C                  0.90772500    1.46067700    2.41002800
 H                  1.76033200    0.79268400    2.46364200
 C                 -3.37240900    0.28700200    3.01515700
 C                 -5.69395700   -0.57162500    3.32244600
 C                 -5.37123300   -1.80163500    3.91334200
 H                 -4.33829600   -2.12822900    3.92833100
 C                 -6.38555400   -2.57580700    4.47813100
 H                 -6.12306000   -3.52704000    4.93514500
 C                 -7.71772500   -2.15240500    4.46039900
 H                 -8.49730800   -2.76785900    4.90068500
 C                 -8.03450100   -0.92429500    3.87119300
 H                 -9.05890000   -0.56398200    3.85644800
 C                 -7.03269100   -0.13663500    3.31138700
 C                  5.02142900    2.72973100    0.06027000
 C                  5.73214200    3.38160000    1.09703600
 C                  6.78314700    2.70099500    1.67001900
 H                  7.35883200    3.17864100    2.45799100
 C                  7.10149300    1.36959500    1.29460400
 C                  8.13911200    0.65630100    1.95447500
 H                  8.70836900    1.16656500    2.72733300
 C                  8.40730300   -0.65601400    1.63974900
 H                  9.19807200   -1.19276600    2.15579000
 C                  7.63474000   -1.31441000    0.65388000
 H                  7.82939800   -2.35867800    0.42657000
 C                  6.63215800   -0.64632100   -0.01517800
 H                  6.04499500   -1.16912700   -0.75990100
 C                  6.34605300    0.71987500    0.26322300
 C                  5.30742200    1.45875200   -0.41025200
 C                  4.51477700    0.89005800   -1.54055500
 C                  5.12367400    0.39925300   -2.74661400
 C                  6.51612600    0.51224200   -3.01498500
 H                  7.15720600    1.00218800   -2.29185800
 C                  7.05712800    0.01249500   -4.17925700
 H                  8.12314300    0.11293300   -4.36254800
 C                  6.23807300   -0.62776400   -5.14028100
 H                  6.68017000   -1.02555100   -6.04920200
 C                  4.88271100   -0.72833300   -4.92638000
 H                  4.23925800   -1.19731200   -5.66650600
 C                  4.28923300   -0.20696900   -3.74399800
 C                  2.88325200   -0.23658600   -3.56301100
 H                  2.26424700   -0.67502600   -4.34076400
 C                  2.27645000    0.33522800   -2.46220300
 C                  3.13158300    0.86620400   -1.45608400
 C                  5.31235200    4.74648900    1.52430200
 C                  5.59197300    5.84765400    0.68666900
 C                  6.31840800    5.71736800   -0.53977600
 H                  6.67834900    4.73626800   -0.83302300
 C                  6.56936400    6.80437700   -1.33718300
 H                  7.12338500    6.68000600   -2.26388300
 C                  6.12349200    8.10321500   -0.95495400
 H                  6.34219400    8.95616800   -1.59185600
 C                  5.42709200    8.27239200    0.21397800
 H                  5.08652100    9.25942900    0.51813900
 C                  5.12611300    7.16106400    1.06248600
 C                  4.37889400    7.31424400    2.23460400
 H                  4.00732100    8.30153800    2.50075600
 C                  4.08465100    6.22752000    3.06480000
 C                  3.28370700    6.38372700    4.23941900
 H                  2.90308700    7.37377100    4.47758400
 C                  2.98717600    5.31118000    5.03502800
 H                  2.36581000    5.43809100    5.91446000
 C                  3.48884000    4.01710000    4.71055800
 H                  3.24258500    3.17325000    5.34897800
 C                  4.26124000    3.82521500    3.59679500
 H                  4.61490400    2.83049300    3.35099800
 C                  4.57883400    4.91299100    2.71955500
 C                  0.79639900    0.47743700   -2.34243400
 C                  0.08959900   -0.19689500   -1.31671600
 C                  0.71577100   -1.14095900   -0.44130700
 H                  1.77676900   -1.33686900   -0.55291300
 C                 -0.00650100   -1.81384900    0.51072500
 H                  0.48902700   -2.53113600    1.15932900
 C                 -1.40382300   -1.58424200    0.66574900
 H                 -1.95306800   -2.10254900    1.44584300
 C                 -2.04186700   -0.67654000   -0.13643500
 H                 -3.11198900   -0.50793300   -0.04274300
 C                 -1.32813600    0.03504100   -1.15462600
 C                 -1.98200000    0.92041100   -2.01907200
 H                 -3.04188800    1.11076100   -1.88001300
 C                 -1.31173800    1.53404100   -3.08288500
 C                 -2.01624000    2.35138000   -4.02257800
 H                 -3.07996700    2.51531100   -3.86776400
 C                 -1.37111300    2.91546400   -5.09109900
 H                 -1.91866700    3.52082500   -5.80550600
 C                  0.03103100    2.73826700   -5.24716200
 H                  0.53927700    3.20425400   -6.08835100
 C                  0.75092600    1.99266400   -4.34760000
 H                  1.82209500    1.89153200   -4.47614000
 C                  0.10965300    1.32121600   -3.25381600
 H                 -7.27966600    0.83557200    2.89306900
 S                 -3.81736400    6.50419400    2.11501700
 O                 -5.45170200    3.95156000    3.22064700
 O                 -6.91352200    4.50103700    1.15590000
 O                 -2.86018400    5.85418600    3.02798600
 O                 -4.67635000    7.57315700    2.64838100
 P                 -5.36360800    4.16549500    1.58649500
 C                 -6.27678600    4.65493800    4.07905900
 C                 -5.65299100    5.23453800    5.22574200
 C                 -3.83278200    3.57696400    5.73495900
 C                 -4.74430200    2.47130200    5.67300700
 H                 -5.80094300    2.66126200    5.52585600
 C                 -4.31256600    1.17713400    5.80470100
 H                 -5.02607000    0.36077900    5.74256400
 C                 -2.93045500    0.88709900    5.99477700
 H                 -2.60089800   -0.14595100    6.04285500
 C                 -2.02724300    1.91008800    6.08944500
 H                 -0.96962800    1.70596400    6.24020500
 C                 -2.44348700    3.27396900    5.99262500
 C                 -1.53241300    4.31890200    6.15651800
 H                 -0.48713800    4.08361800    6.34287100
 C                 -1.92983300    5.65675600    6.09319800
 C                 -0.99123200    6.71917200    6.28801500
 H                  0.03690100    6.45755400    6.52592800
 C                 -1.37094800    8.02931000    6.16931600
 H                 -0.64856300    8.82801800    6.31847000
 C                 -2.71459000    8.34737700    5.81937000
 H                 -3.00047900    9.38625100    5.67906400
 C                 -3.64171400    7.35915500    5.62162300
 H                 -4.63567900    7.61747900    5.28098300
 C                 -3.30258400    5.97747800    5.78147700
 C                 -8.29309900    3.70988800    2.94010900
 C                 -9.30915000    2.80347500    3.40575700
 C                 -9.67773100    2.69167000    4.77472000
 H                 -9.15615200    3.28799000    5.51392700
 C                -10.68319300    1.83777200    5.17347300
 H                -10.94265300    1.76891300    6.22613300
 C                -11.37917700    1.04792500    4.22742600
 H                -12.17768500    0.38825900    4.55497900
 C                -11.01661300    1.09619400    2.89999700
 H                -11.51680100    0.47019100    2.16560300
 C                 -9.96824400    1.95047600    2.46077600
 C                 -9.55017500    1.95020100    1.10830300
 H                -10.05438100    1.29655900    0.40173300
 C                 -8.51583600    2.74955400    0.66845000
 C                 -7.90459700    3.62800100    1.60921900
 C                 -2.72846000    7.36772400    0.87147800
 F                 -2.05688200    6.48516900    0.11005300
 N                 -4.55810400    5.48029900    1.15886400
 F                 -3.44099000    8.17594700    0.06506300
 F                 -1.83683300    8.11547400    1.52966500
 C                 -6.44329300    6.00417300    6.05461800
 H                 -6.00043800    6.44097000    6.94576800
 C                 -7.81163500    6.25307700    5.77641800
 C                 -8.58265000    7.13592200    6.57970200
 H                 -8.09578300    7.64039800    7.41072300
 C                 -9.91286400    7.36067700    6.30496000
 H                -10.49130400    8.04396700    6.92042800
 C                -10.52556000    6.70902300    5.20729500
 H                -11.57034900    6.90346300    4.98087900
 C                 -9.80829500    5.83525100    4.41893600
 H                -10.28803800    5.34941600    3.57629700
 C                 -8.43591100    5.57275600    4.68117500
 C                 -7.64976600    4.67309500    3.88298600
 C                 -4.23462800    4.92998100    5.57874700
 O                 -4.89883500    2.84101500    1.05389500
 C                 -8.10806700    2.71284700   -0.76685600
 C                 -7.20300000    1.72553700   -1.20176800
 C                 -8.68002200    3.62221200   -1.68650700
 C                 -6.84156000    1.65162900   -2.59778400
 C                 -6.60426900    0.79469800   -0.29753700
 C                 -8.33652200    3.52055700   -3.08773400
 C                 -9.58568900    4.66001900   -1.29097100
 C                 -5.89581700    0.66422000   -3.01659000
 C                 -7.42366800    2.54264400   -3.50284200
 C                 -5.69889700   -0.13240800   -0.73495800
 H                 -6.87897000    0.83790300    0.74832600
 C                 -8.91230200    4.44747400   -4.01306100
 C                -10.10845500    5.53344000   -2.20896900
 H                 -9.85420500    4.75198700   -0.24440100
 C                 -5.34043300   -0.20453000   -2.11311800
 H                 -5.62958500    0.61808100   -4.06995900
 H                 -7.13046400    2.51218700   -4.55045100
 H                 -5.21897600   -0.79217800   -0.01892100
 H                 -8.64648800    4.35974800   -5.06389100
 C                 -9.77056400    5.42713700   -3.58978700
 H                -10.78705800    6.31701000   -1.88381400
 H                 -4.61592400   -0.94576600   -2.43729800
 H                -10.19492200    6.12925500   -4.30200600
 C                  1.33779949    7.28943537   -4.56841584
 C                  2.51175612    7.37985928   -5.55395870
 C                  1.80532406    7.86504405   -3.22130700
 O                  1.71271418    7.30005175   -2.15296523
 O                  2.48581915    7.93417329   -6.62867221
 O                  2.29087196    9.10424959   -3.38246232
 O                  3.58029671    6.73420531   -5.05353008
 C                  2.72555251    9.77207766   -2.17450136
 H                  3.52157630    9.19934550   -1.69582296
 H                  3.08678767   10.74836433   -2.49746699
 H                  1.88627328    9.87976654   -1.48316454
 C                  4.77914528    6.77062438   -5.85459851
 H                  5.13226589    7.80065687   -5.95133071
 H                  5.50533683    6.16331266   -5.31534967
 H                  4.58521993    6.35853797   -6.84780323
 C                  0.11371498    8.07943989   -5.10372111
 H                  0.32579551    9.15151005   -5.03264818
 H                 -0.00581034    7.84144293   -6.16518889
 C                 -1.10438232    7.70891615   -4.31405210
 H                 -1.13932890    8.08199447   -3.29335652
 C                 -2.14320096    7.00761621   -4.81476659
 H                 -2.08190897    6.68838282   -5.85551947
 C                 -3.34127981    6.57717087   -4.09523244
 C                 -3.58185693    6.92163263   -2.74920195
 C                 -4.26566492    5.72746390   -4.73851114
 C                 -4.67998247    6.41061143   -2.06548960
 H                 -2.90263772    7.58202925   -2.22348920
 C                 -5.36596614    5.21673534   -4.05093362
 H                 -4.10981235    5.46295543   -5.78161980
 C                 -5.56816408    5.54989646   -2.70920843
 H                 -4.82998328    6.65840641   -1.02496404
 H                 -6.06811797    4.54080332   -4.53565773
 H                 -6.40649257    5.13669016   -2.16245304
 C                  0.92798007    5.81117350   -4.39272952
 H                  0.60422306    5.40364394   -5.35817831
 H                  1.78434078    5.21609890   -4.06629110
 C                 -0.23453776    5.69064500   -3.46023799
 C                 -0.65004907    5.00610897   -2.45104145
 H                 -1.65977018    4.97862680   -2.10307860

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_R_chair_3_2.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














