%nprocshared=20
%mem=40GB
# opt freq=noraman b3lyp/genecp scrf=(solvent=toluene,pcm)
empiricaldispersion=gd3

Relaxation of the Ts to the cycle in Toluene

0 1
 Au                 2.40472600    2.19403800   -2.08398800
 P                  4.04239000    1.86097000   -0.50805100
 O                  3.44169400    1.92514800    0.99935400
 O                  5.29313600    2.88063600   -0.60365000
 O                  4.84726200    0.44074400   -0.37253600
 O                 -2.55725200   -0.88874300    1.41677700
 N                 -2.04724400    1.16713300    0.50355700
 H                 -2.42850900    1.97988900    0.02937300
 N                 -4.18370700    0.36917500    0.33585600
 H                 -4.30477200    1.24684400   -0.17942100
 C                  2.04887100    1.66245300    1.08422000
 C                  1.18110100    2.73503900    1.28711800
 H                  1.57505000    3.72412100    1.47991300
 C                 -0.18685500    2.51176600    1.18094000
 H                 -0.87975600    3.32678600    1.32301200
 C                 -0.68107400    1.24991100    0.82534400
 C                  0.19862700    0.16524300    0.71051100
 H                 -0.18238500   -0.81973800    0.47555400
 C                  1.57356800    0.37320900    0.84894100
 H                  2.26883100   -0.44795200    0.69946500
 C                 -2.90822300    0.12204700    0.80963100
 C                 -5.38034800   -0.26717000    0.68698400
 C                 -5.45204800   -1.52986500    1.29810900
 H                 -4.53731200   -2.05721200    1.53240400
 C                 -6.70223000   -2.07713500    1.59749800
 H                 -6.74608900   -3.05437800    2.07260900
 C                 -7.88426200   -1.39783700    1.28736000
 H                 -8.84902800   -1.83832400    1.52353900
 C                 -7.81008500   -0.13937000    0.68755500
 H                 -8.71474900    0.41418400    0.45303400
 C                 -6.57230900    0.42494300    0.39232400
 C                  6.34998600    2.80806200    0.30698800
 C                  6.42565100    3.87993800    1.23825500
 C                  7.45629300    3.85691500    2.14567500
 H                  7.55377400    4.66431200    2.86614600
 C                  8.37162700    2.76622800    2.20412900
 C                  9.37557700    2.70870500    3.20909900
 H                  9.45931000    3.53905400    3.90569900
 C                 10.20982000    1.61909600    3.31537400
 H                 10.96734700    1.58373800    4.09300600
 C                 10.06676500    0.53174300    2.42063800
 H                 10.70752800   -0.33921000    2.52503100
 C                  9.11734100    0.56444300    1.42255500
 H                  9.01376400   -0.27769400    0.74782500
 C                  8.25707900    1.68530300    1.26649800
 C                  7.25646100    1.75772300    0.23504100
 C                  7.16077500    0.77815700   -0.88976200
 C                  8.27574100    0.49123100   -1.75626800
 C                  9.53851700    1.13647300   -1.64251200
 H                  9.67869400    1.90176700   -0.88947000
 C                 10.58389700    0.80898400   -2.47850400
 H                 11.53679900    1.31920300   -2.36997700
 C                 10.42699300   -0.17777900   -3.48063100
 H                 11.26247300   -0.43263300   -4.11983600
 C                  9.20699400   -0.79138900   -3.64808200
 H                  9.06086000   -1.52640200   -4.42916700
 C                  8.10251100   -0.46274500   -2.81506200
 C                  6.81496000   -0.99679800   -3.07936200
 H                  6.68129500   -1.64426200   -3.94170500
 C                  5.71385700   -0.63440300   -2.33278900
 C                  5.94059000    0.19748300   -1.20158700
 C                  5.33032200    4.89389000    1.21639700
 C                  5.13777000    5.69506500    0.06449000
 C                  6.07697900    5.73370000   -1.01449500
 H                  7.01259100    5.19230900   -0.91566000
 C                  5.80785000    6.43418900   -2.16011700
 H                  6.53531700    6.44143800   -2.96762300
 C                  4.58566500    7.14018000   -2.31625000
 H                  4.37073600    7.64970500   -3.25135700
 C                  3.67881100    7.16811300   -1.29097600
 H                  2.72981400    7.69011500   -1.40235400
 C                  3.92692200    6.47453100   -0.07299400
 C                  3.00734700    6.49903900    0.97939600
 H                  2.09346700    7.07587200    0.87172400
 C                  3.21259400    5.75186900    2.14606300
 C                  2.24747300    5.76728800    3.20048100
 H                  1.37303700    6.40567300    3.08099900
 C                  2.40593500    4.98230100    4.31072700
 H                  1.67224900    4.99966400    5.11096000
 C                  3.53362100    4.11831900    4.41701300
 H                  3.62775600    3.47637000    5.28773900
 C                  4.48133500    4.07612700    3.42804100
 H                  5.31193200    3.39424900    3.51833100
 C                  4.38037900    4.90673800    2.26434500
 C                  4.31625900   -0.92296600   -2.77595000
 C                  3.43791200   -1.70240300   -1.99570200
 C                  3.86091800   -2.37911300   -0.80778500
 H                  4.90396700   -2.31325700   -0.50868800
 C                  2.97165900   -3.08572000   -0.03909200
 H                  3.31443400   -3.57842800    0.86932800
 C                  1.59569100   -3.17091300   -0.40599200
 H                  0.90452500   -3.72229000    0.22473200
 C                  1.15967500   -2.56648200   -1.55572700
 H                  0.11458900   -2.62992600   -1.84970000
 C                  2.05748900   -1.82738000   -2.38903500
 C                  1.61486800   -1.22244600   -3.57218300
 H                  0.57071100   -1.32034500   -3.85944100
 C                  2.48008900   -0.47309700   -4.36852600
 C                  2.01380700    0.15137200   -5.56739100
 H                  0.98795900   -0.01468700   -5.86274500
 C                  2.83327400    0.96228700   -6.31219900
 H                  2.46915200    1.43193600   -7.21914400
 C                  4.16781800    1.21385900   -5.87189100
 H                  4.80484400    1.88007900   -6.44753200
 C                  4.65964000    0.61157500   -4.73849000
 H                  5.67090700    0.82438900   -4.42970700
 C                  3.85399800   -0.27792800   -3.95724500
 H                 -6.51466000    1.41554000   -0.04897000
 S                 -1.92637000    5.03816500   -1.29309300
 O                 -5.06086800    3.72069500    0.85734100
 O                 -5.70803400    4.82456100   -1.31678100
 O                 -1.89616600    5.83665700   -2.53395300
 O                 -1.36902100    3.67015300   -1.38100700
 P                 -4.44953600    4.03617300   -0.62984600
 C                 -5.87088900    4.61458700    1.53763600
 C                 -5.35331100    5.15893200    2.74449100
 C                 -3.60501500    3.52148900    3.55740100
 C                 -4.48330600    2.39904000    3.41160400
 H                 -5.49908300    2.55895200    3.07032000
 C                 -4.05615300    1.12274400    3.66737300
 H                 -4.73022800    0.28678000    3.50666400
 C                 -2.72365600    0.87325400    4.10610600
 H                 -2.39392500   -0.14960200    4.25409000
 C                 -1.86666300    1.91938200    4.31427100
 H                 -0.84913900    1.74612000    4.65564200
 C                 -2.27642600    3.26763100    4.06706200
 C                 -1.41964500    4.34270600    4.32226300
 H                 -0.43641000    4.14408300    4.74051200
 C                 -1.78524800    5.65765100    4.02355100
 C                 -0.91537900    6.75975400    4.29875400
 H                  0.00071400    6.56835300    4.84962700
 C                 -1.22235700    8.02839400    3.88430000
 H                 -0.54574300    8.85294500    4.09223300
 C                 -2.43032800    8.26581900    3.16722000
 H                 -2.64745800    9.26416400    2.79747900
 C                 -3.32247700    7.24870200    2.94611900
 H                 -4.23632800    7.44787500    2.39916200
 C                 -3.06132000    5.91312800    3.39781700
 C                 -7.66820300    4.15427300   -0.12922900
 C                 -8.88528100    3.39082500   -0.08418700
 C                 -9.61992600    3.17080300    1.11391000
 H                 -9.25271100    3.58606800    2.04450400
 C                -10.77639000    2.42184700    1.11032900
 H                -11.31293500    2.25845600    2.03426900
 C                -11.26478000    1.85179300   -0.09694600
 H                -12.18012800    1.26690200   -0.08569400
 C                -10.56444900    2.02315700   -1.26287400
 H                -10.90486900    1.56776600   -2.19344200
 C                 -9.35680300    2.77422100   -1.28846500
 C                 -8.57321400    2.86434200   -2.46922500
 H                 -8.92561800    2.36376500   -3.36652600
 C                 -7.33913200    3.48569500   -2.48462700
 C                 -6.92841100    4.14598000   -1.29547400
 C                 -0.79357500    5.95050000   -0.11838600
 F                 -1.00704700    7.27378600   -0.18157200
 N                 -3.29428700    5.15068800   -0.49257100
 F                 -0.96294700    5.55798600    1.15057800
 F                  0.47352600    5.70386000   -0.47408400
 C                 -6.16829800    6.01373400    3.46131800
 H                 -5.80132800    6.43149000    4.39464000
 C                 -7.44731800    6.40221200    2.99321900
 C                 -8.23526600    7.34810700    3.70502300
 H                 -7.84769000    7.74739600    4.63908900
 C                 -9.45291500    7.76331200    3.21689800
 H                -10.04442300    8.49104900    3.76528700
 C                 -9.92826900    7.25186800    1.98475500
 H                -10.87795200    7.60024200    1.58814600
 C                 -9.19561000    6.32206900    1.27990800
 H                 -9.56961000    5.94647200    0.33439000
 C                 -7.94447800    5.85204500    1.76738600
 C                 -7.15230400    4.87603500    1.07242300
 C                 -3.97860600    4.84710500    3.22685300
 O                 -4.16162000    2.70498000   -1.25735800
 C                 -6.44805400    3.36740000   -3.67796800
 C                 -6.06542400    2.06854100   -4.10105100
 C                 -5.99383200    4.51061400   -4.37586400
 C                 -5.28444400    1.91905500   -5.30902800
 C                 -6.40308800    0.87513700   -3.38472700
 C                 -5.13331100    4.34489700   -5.52783300
 C                 -6.36391100    5.84563900   -4.00866500
 C                 -4.99155300    0.60610100   -5.79309000
 C                 -4.82250200    3.05745400   -5.97633500
 C                 -6.07088400   -0.36397800   -3.86067900
 H                 -6.90632800    0.95352800   -2.42661300
 C                 -4.63043100    5.50370200   -6.19916000
 C                 -5.86676500    6.93183600   -4.68070400
 H                 -7.04118700    5.99645800   -3.17738300
 C                 -5.37632200   -0.50657300   -5.09652400
 H                 -4.42313700    0.51404900   -6.71211200
 H                 -4.21441000    2.93908200   -6.87053700
 H                 -6.32317400   -1.24649700   -3.28025900
 H                 -3.97147900    5.36589500   -7.05081600
 C                 -4.97444600    6.76338900   -5.78270800
 H                 -6.14928800    7.93406400   -4.37139200
 H                 -5.13258400   -1.49686400   -5.46714600
 H                 -4.58042600    7.63662700   -6.29528100
 C                  0.50088900    5.35809600   -5.43662900
 C                  1.06368500    6.13137500   -6.62942400
 C                  0.61401600    6.26390000   -4.19383700
 O                  1.26733800    6.02555500   -3.20731700
 O                  0.53804200    6.23949400   -7.71633400
 O                 -0.08391900    7.39081400   -4.39789100
 O                  2.27647700    6.62437000   -6.32458500
 C                 -0.07397100    8.34879600   -3.31992800
 H                  0.95611300    8.65378400   -3.10651800
 H                 -0.66617800    9.19377300   -3.67490100
 H                 -0.52643300    7.90555700   -2.43440900
 C                  2.94499100    7.35871600   -7.36705500
 H                  2.33833000    8.22105100   -7.66795100
 H                  3.88991600    7.68825000   -6.93483300
 H                  3.11131200    6.71815600   -8.23679700
 C                 -0.96610300    4.90723400   -5.68593800
 H                 -1.67142100    5.71269100   -5.43866500
 H                 -1.06921100    4.68208700   -6.75065600
 C                 -1.26696800    3.68794900   -4.83164400
 H                 -1.66881400    3.87938100   -3.84437300
 C                 -1.36735700    2.42928300   -5.40390300
 H                 -1.04066400    2.33254200   -6.43845000
 C                 -1.81918900    1.20744500   -4.77524200
 C                 -2.36789300    1.18208400   -3.47226300
 C                 -1.65042800   -0.00386400   -5.47449000
 C                 -2.69188400   -0.03464600   -2.88232300
 H                 -2.56444300    2.09893100   -2.92595700
 C                 -1.96084700   -1.21748100   -4.87164100
 H                 -1.25944500    0.01197000   -6.49062300
 C                 -2.46818500   -1.23487000   -3.56964200
 H                 -3.13253500   -0.04749300   -1.89379400
 H                 -1.81499000   -2.15100400   -5.41374300
 H                 -2.72788200   -2.17781100   -3.09621900
 C                  1.30041000    4.06439300   -5.22765300
 H                  1.49852300    3.59233700   -6.20901800
 H                  2.26683600    4.25604900   -4.72215300
 C                  0.52532800    3.13711900   -4.33947400
 C                  0.72662900    2.38835700   -3.25639200
 H                 -0.11665700    1.80931700   -2.89368900

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

-Au -Ag
SDD











