%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                 0.94957800    4.04398700   -1.74538800
 P                  2.47427000    2.63768600   -0.79242000
 O                  2.90631500    2.89154000    0.74404200
 O                  3.86150400    2.77797000   -1.61786100
 O                  2.28019600    1.00926800   -0.75736800
 O                 -1.71084300    0.37354400    4.81629800
 N                 -1.59296500    2.51820100    3.97980100
 H                 -2.15427800    3.34704700    3.79786600
 N                 -3.61069500    1.40170100    3.98979200
 H                 -3.88727500    2.08152400    3.28345100
 C                  1.89622700    2.78338400    1.73753800
 C                  1.33668100    3.94122900    2.26495800
 H                  1.71176500    4.90961600    1.95589700
 C                  0.24439000    3.82243700    3.12246700
 H                 -0.25895000    4.71133300    3.48689400
 C                 -0.30700500    2.56164700    3.41306600
 C                  0.38483000    1.40922900    3.00455200
 H                  0.02323200    0.43297500    3.28725400
 C                  1.47688700    1.52205700    2.15048200
 H                  1.95583800    0.63409900    1.75585100
 C                 -2.27028700    1.34420900    4.30693000
 C                 -4.61901400    0.49307100    4.35637300
 C                 -4.41677300   -0.59487800    5.22279900
 H                 -3.42814900   -0.78847400    5.61299100
 C                 -5.49521100   -1.41317700    5.56844700
 H                 -5.32147400   -2.24880700    6.24239200
 C                 -6.77682400   -1.17757900    5.06761800
 H                 -7.60645900   -1.82165200    5.34603300
 C                 -6.97554000   -0.09769900    4.20175400
 H                 -7.96423100    0.11338400    3.80275700
 C                 -5.91182900    0.72804200    3.84862400
 C                  4.93811500    1.94671000   -1.28292500
 C                  6.00381600    2.57328000   -0.58115600
 C                  7.08923700    1.78788600   -0.25999800
 H                  7.93051000    2.22884300    0.26773200
 C                  7.10916000    0.39640000   -0.54976700
 C                  8.20389600   -0.41415800   -0.14289600
 H                  9.04465300    0.06271200    0.35466600
 C                  8.19589600   -1.77435800   -0.35354300
 H                  9.03593600   -2.38310300   -0.03158200
 C                  7.07984700   -2.38439000   -0.97419100
 H                  7.06379100   -3.46155200   -1.11424000
 C                  6.00945800   -1.62597700   -1.39600600
 H                  5.15808500   -2.10824400   -1.86211400
 C                  5.99636100   -0.21505300   -1.22085300
 C                  4.90014400    0.61232600   -1.64904000
 C                  3.72883400    0.08757700   -2.41948900
 C                  3.87026500   -0.59722500   -3.67595600
 C                  5.12266200   -0.76679600   -4.32910500
 H                  6.01609400   -0.35364400   -3.87616100
 C                  5.21395500   -1.44009500   -5.52777300
 H                  6.18196600   -1.55325500   -6.00779700
 C                  4.05883500   -1.97983000   -6.14273600
 H                  4.14649500   -2.51565300   -7.08357600
 C                  2.82672600   -1.80594600   -5.55511600
 H                  1.92842600   -2.19300200   -6.02962300
 C                  2.69401100   -1.10132000   -4.32723200
 C                  1.41263500   -0.84628400   -3.77210500
 H                  0.53102400   -1.20050400   -4.29941500
 C                  1.25502800   -0.10497100   -2.61969000
 C                  2.44068500    0.31894600   -1.95716700
 C                  5.83669800    4.00249300   -0.17604800
 C                  5.79269600    5.01032100   -1.16736200
 C                  6.07083100    4.74818500   -2.54702800
 H                  6.37029800    3.74682600   -2.83969200
 C                  5.96437200    5.73213200   -3.49694400
 H                  6.17801200    5.50421800   -4.53772200
 C                  5.58371000    7.05675400   -3.13217000
 H                  5.50780300    7.82525200   -3.89692600
 C                  5.32925500    7.35621700   -1.81945600
 H                  5.05586500    8.36193400   -1.51589300
 C                  5.41962900    6.35551900   -0.80131500
 C                  5.11564100    6.64936900    0.53116800
 H                  4.78769200    7.65271400    0.79031000
 C                  5.16964800    5.66649800    1.52219200
 C                  4.80813800    5.96665700    2.87381700
 H                  4.52800600    6.98957200    3.11387800
 C                  4.79707800    4.99223700    3.83497800
 H                  4.50794600    5.22771200    4.85532500
 C                  5.15220400    3.65455100    3.49373400
 H                  5.12215500    2.88324700    4.25821300
 C                  5.51256100    3.32796700    2.21275900
 H                  5.75195800    2.29963900    1.96874300
 C                  5.54157200    4.31315500    1.17268500
 C                 -0.07573900    0.34578600   -2.11211100
 C                 -0.56322700   -0.11341600   -0.86532400
 C                  0.09118300   -1.13451600   -0.10541400
 H                  0.98954500   -1.59431200   -0.50591300
 C                 -0.40670000   -1.54375100    1.10632400
 H                  0.10496100   -2.32555600    1.66195700
 C                 -1.57664800   -0.94579000    1.65949300
 H                 -1.92307500   -1.24155400    2.64501800
 C                 -2.23175100    0.03771900    0.96684900
 H                 -3.11508900    0.51862700    1.37170300
 C                 -1.77178100    0.45618100   -0.32012200
 C                 -2.48883500    1.39980300   -1.06007200
 H                 -3.40046200    1.81097100   -0.63755600
 C                 -2.04846200    1.82430400   -2.31582100
 C                 -2.79677300    2.77999000   -3.06994400
 H                 -3.73728400    3.13507800   -2.66035400
 C                 -2.33696800    3.25139000   -4.27098100
 H                 -2.91118300    3.98827500   -4.82682500
 C                 -1.08861600    2.79082600   -4.77993400
 H                 -0.71518200    3.18705800   -5.72079200
 C                 -0.34883600    1.85748600   -4.09785500
 H                  0.59961600    1.52685200   -4.50621000
 C                 -0.80242900    1.31205300   -2.84890900
 H                 -6.07795800    1.57260100    3.19350800
 S                 -3.03455400    5.65089900    1.67147500
 O                 -5.81171200    3.98304000    3.13288300
 O                 -6.60227200    4.05810800    0.70124700
 O                 -2.65547900    5.16580700    3.01372600
 O                 -2.65619800    7.02753300    1.30115100
 P                 -5.23211900    3.95341900    1.59620400
 C                 -6.79310800    4.88815700    3.50262400
 C                 -6.44170600    5.89880900    4.44098300
 C                 -4.61262700    4.84741300    5.80016600
 C                 -5.42604500    3.70740000    6.09921700
 H                 -6.45137500    3.68041900    5.74842900
 C                 -4.93110100    2.64090300    6.80258600
 H                 -5.56125400    1.77594800    6.98516700
 C                 -3.58330300    2.63530200    7.26225300
 H                 -3.19699500    1.76478600    7.78420900
 C                 -2.77947100    3.71998400    7.03295700
 H                 -1.74964800    3.73051600    7.38090200
 C                 -3.26447200    4.86051100    6.31809400
 C                 -2.46006500    5.98476300    6.11011500
 H                 -1.44953800    5.99488700    6.51399800
 C                 -2.91502800    7.08730700    5.38336500
 C                 -2.08065400    8.22771000    5.16846800
 H                 -1.09467100    8.23664900    5.62823800
 C                 -2.50115800    9.27798600    4.39551100
 H                 -1.85528300   10.13766600    4.23650800
 C                 -3.78511600    9.23590200    3.78122200
 H                 -4.09727600   10.05412600    3.13817400
 C                 -4.62307500    8.16933800    3.97957800
 H                 -5.58601200    8.14497500    3.48310400
 C                 -4.23956100    7.06312900    4.80460800
 C                 -8.38055100    3.49659200    2.20972800
 C                 -9.36066500    2.54562300    2.65680200
 C                -10.03616000    2.66040400    3.90423100
 H                 -9.82151200    3.50454700    4.54818200
 C                -10.93860800    1.70312100    4.31247000
 H                -11.43111100    1.80576400    5.27531400
 C                -11.22319300    0.58151100    3.49609500
 H                -11.93988500   -0.16332700    3.83014700
 C                -10.57726000    0.43177100    2.29030100
 H                -10.76884100   -0.43461300    1.66220500
 C                 -9.62497600    1.39173200    1.84988200
 C                 -8.89512500    1.20046400    0.65143900
 H                 -9.09848400    0.32180000    0.04563300
 C                 -7.88880400    2.06085400    0.26152200
 C                 -7.64217900    3.20084200    1.07294700
 C                 -1.95896200    4.60226800    0.54901200
 F                 -1.78051600    3.37459600    1.01687900
 N                 -4.52659700    5.36795700    1.22338200
 F                 -2.50135100    4.52254000   -0.67662100
 F                 -0.76346800    5.21190400    0.45411600
 C                 -7.42511300    6.79901500    4.79997300
 H                 -7.19086300    7.57531600    5.52327600
 C                 -8.72825800    6.75199200    4.24088100
 C                 -9.70862800    7.72702000    4.57124600
 H                 -9.44044900    8.51658700    5.26897900
 C                -10.96688000    7.68181900    4.01462800
 H                -11.70629100    8.43529500    4.27114200
 C                -11.29644200    6.65501000    3.09664800
 H                -12.28560500    6.63225600    2.64764200
 C                -10.37295200    5.68793700    2.76420800
 H                -10.63440100    4.90890500    2.05637400
 C                 -9.06861100    5.69848200    3.32995400
 C                 -8.07556800    4.71444000    3.01151100
 C                 -5.07376400    5.94303400    5.03003600
 O                 -4.48597300    2.66724200    1.46644900
 C                 -7.09722100    1.75481200   -0.96722100
 C                 -6.20723700    0.65624100   -0.95632800
 C                 -7.33574500    2.47449700   -2.16038100
 C                 -5.53583000    0.27317400   -2.17861000
 C                 -5.94169500   -0.11307300    0.22303600
 C                 -6.66319600    2.07732400   -3.37659000
 C                 -8.26717300    3.55987800   -2.23417000
 C                 -4.65921700   -0.85812500   -2.16662000
 C                 -5.77003700    1.00023500   -3.34872400
 C                 -5.10577600   -1.19725300    0.18732400
 H                 -6.39672500    0.17787200    1.16095000
 C                 -6.96556400    2.76353400   -4.59475600
 C                 -8.53880900    4.18569800   -3.42441700
 H                 -8.77591800    3.87670300   -1.32987000
 C                 -4.45864400   -1.58177600   -1.02281800
 H                 -4.14992500   -1.12377600   -3.08960500
 H                 -5.26183700    0.70841800   -4.26505800
 H                 -4.90936900   -1.75192500    1.09992500
 H                 -6.45481300    2.45009700   -5.50222700
 C                 -7.88799100    3.77739300   -4.62583400
 H                 -9.25631200    5.00090500   -3.45543000
 H                 -3.78092000   -2.43039800   -1.02127700
 H                 -8.11888300    4.28178300   -5.56021000
 C                  1.37817200    8.53571300   -1.04446500
 C                  2.57027000    9.48073800   -0.98757800
 C                  1.33408000    7.73844500    0.27409800
 O                  1.90856300    6.68365400    0.43018000
 O                  3.30418200    9.61647200   -0.03086700
 O                  0.57923800    8.33971000    1.19686600
 O                  2.71317600   10.14727700   -2.14438100
 C                  0.42698700    7.63614100    2.44993300
 H                  1.40235200    7.49990100    2.92122300
 H                 -0.22998800    8.25892400    3.05571900
 H                 -0.04521300    6.67219500    2.27014900
 C                  3.80564100   11.08716900   -2.20032600
 H                  4.76225900   10.56502500   -2.12163900
 H                  3.71818800   11.57590200   -3.17005300
 H                  3.72214500   11.81550300   -1.39102200
 C                  0.04662400    9.28184900   -1.32923900
 H                 -0.27750000    9.88363700   -0.47286300
 H                  0.19402600    9.94169900   -2.18797400
 C                 -0.97613600    8.20197000   -1.63040900
 H                 -1.42222200    7.74476800   -0.74634800
 C                 -1.72939400    8.21144700   -2.81817400
 H                 -1.33707500    8.78509600   -3.65746700
 C                 -2.91641500    7.43541600   -3.03918700
 C                 -3.64938200    6.87651900   -1.96393500
 C                 -3.33030900    7.18079300   -4.36669100
 C                 -4.74676500    6.05879300   -2.21746300
 H                 -3.37798100    7.09168400   -0.93867600
 C                 -4.42325800    6.35923000   -4.60848900
 H                 -2.76995800    7.60828800   -5.19456400
 C                 -5.12744300    5.79415400   -3.53598300
 H                 -5.29118600    5.62609900   -1.38297900
 H                 -4.73251200    6.15161600   -5.62857500
 H                 -5.97519900    5.15000300   -3.72851500
 C                  1.45087600    7.53897700   -2.21486900
 H                  1.65424200    8.08501700   -3.14155100
 H                  2.23113100    6.78444900   -2.07682100
 C                  0.09950800    6.86483200   -2.26233700
 C                 -0.28541000    5.60232300   -2.38146000
 H                 -1.34664700    5.38381200   -2.50706900

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

-Au -Ag
SDD










