%nprocshared=20
%mem=40GB
# opt=(maxstep=3) freq=noraman b3lyp/genecp scrf=(solvent=toluene,pcm)
empiricaldispersion=gd3

Relaxation of the Ts to the open chain in Toluene, max step added

0 1
 Au                -3.00719200    0.26124900    1.27371500
 P                 -4.19482700   -0.49956000   -0.50577900
 O                 -4.07454800    0.26427900   -1.91299300
 O                 -5.75517500   -0.40572800   -0.10602400
 O                 -4.05632900   -2.05045700   -0.98611500
 O                  1.51546900   -1.63695200   -4.94573400
 N                  1.25848900    0.10232600   -3.45367200
 H                  1.77379700    0.72039300   -2.83037700
 N                  3.09149900   -1.28293800   -3.29064100
 H                  3.16732800   -0.90792800   -2.34670600
 C                 -2.77934500    0.29439600   -2.50472900
 C                 -1.98488000    1.42003500   -2.32557900
 H                 -2.38253700    2.27787000   -1.79596100
 C                 -0.66545200    1.37778400   -2.76824700
 H                 -0.00363300    2.21557200   -2.58444800
 C                 -0.13561800    0.20378100   -3.33628600
 C                 -1.00802800   -0.85369700   -3.64737400
 H                 -0.63461200   -1.72711600   -4.15845600
 C                 -2.32792900   -0.81567600   -3.21036100
 H                 -2.98219000   -1.66574000   -3.36294500
 C                  1.93312400   -0.99870900   -3.97942100
 C                  4.10206600   -2.19313900   -3.64665100
 C                  4.12561000   -2.90349200   -4.85906200
 H                  3.31297500   -2.78503800   -5.56081800
 C                  5.19875700   -3.75179100   -5.14301100
 H                  5.20217900   -4.29121200   -6.08728600
 C                  6.25369800   -3.91537100   -4.24337100
 H                  7.08281500   -4.57747900   -4.47737700
 C                  6.22685600   -3.21123300   -3.03581900
 H                  7.03873700   -3.31371400   -2.32102500
 C                  5.16561300   -2.36056900   -2.73850500
 C                 -6.70493800   -0.91774200   -1.00455000
 C                 -7.44492000    0.05253500   -1.73293700
 C                 -8.40047400   -0.41991600   -2.60573900
 H                 -8.99872700    0.28488900   -3.17655500
 C                 -8.58065700   -1.81320400   -2.82393900
 C                 -9.51777500   -2.28089300   -3.78516100
 H                -10.12441900   -1.55097200   -4.31519800
 C                 -9.64450500   -3.62435300   -4.05642300
 H                -10.35992800   -3.96772600   -4.79805900
 C                 -8.82547900   -4.56012700   -3.38093400
 H                 -8.90801200   -5.61717600   -3.61722600
 C                 -7.91866400   -4.14254000   -2.43106000
 H                 -7.29256500   -4.86971500   -1.92713400
 C                 -7.78181900   -2.76582000   -2.10443600
 C                 -6.85069100   -2.28886500   -1.11672000
 C                 -6.03017300   -3.19373600   -0.25057600
 C                 -6.61942600   -4.19315400    0.59941100
 C                 -8.02511700   -4.35938200    0.74074800
 H                 -8.69396200   -3.69924100    0.20161000
 C                 -8.54632700   -5.34074000    1.55545400
 H                 -9.62363500   -5.44550500    1.64783000
 C                 -7.69292900   -6.20928000    2.27732300
 H                 -8.11775000   -6.98422000    2.90882400
 C                 -6.32846200   -6.05446400    2.19118500
 H                 -5.66189300   -6.69737600    2.76050200
 C                 -5.75716800   -5.04074000    1.37388400
 C                 -4.35440700   -4.82644400    1.35993000
 H                 -3.72040800   -5.45233600    1.98191000
 C                 -3.78163600   -3.80634200    0.62853500
 C                 -4.65258100   -3.03424600   -0.18938600
 C                 -7.07141200    1.48960600   -1.56041800
 C                 -7.27897100    2.11931600   -0.31102500
 C                 -8.01270700    1.50175600    0.75203800
 H                 -8.47190800    0.53373200    0.57819400
 C                 -8.14334900    2.10674100    1.97632900
 H                 -8.70316900    1.61354500    2.76627000
 C                 -7.56164500    3.38543800    2.22050900
 H                 -7.67994700    3.85496100    3.19355600
 C                 -6.87092700    4.02210200    1.22262500
 H                 -6.43834000    5.00497300    1.37685300
 C                 -6.69937700    3.41660500   -0.06166100
 C                 -5.94527000    4.04042400   -1.05985700
 H                 -5.46665500    4.99207600   -0.84240500
 C                 -5.75161700    3.44004500   -2.30638600
 C                 -4.94140900    4.06671700   -3.30587900
 H                 -4.51455200    5.04148600   -3.08213700
 C                 -4.69619700    3.45189800   -4.50393100
 H                 -4.06968400    3.93068200   -5.25104300
 C                 -5.25530200    2.16820600   -4.77014800
 H                 -5.04229200    1.68005300   -5.71700800
 C                 -6.04151200    1.53720100   -3.84218100
 H                 -6.43422600    0.55022600   -4.05658000
 C                 -6.32866600    2.14046000   -2.57456900
 C                 -2.33657200   -3.44216500    0.73344000
 C                 -1.48253800   -3.56427700   -0.38920100
 C                 -1.89893000   -4.17209500   -1.61608900
 H                 -2.90615900   -4.56967000   -1.69133700
 C                 -1.04180300   -4.27113800   -2.68306300
 H                 -1.37915900   -4.74464300   -3.60157300
 C                  0.28085600   -3.74490900   -2.61438900
 H                  0.92571900   -3.78170400   -3.48675800
 C                  0.71832300   -3.15107200   -1.46029400
 H                  1.71550400   -2.73488300   -1.38356100
 C                 -0.12752900   -3.07539900   -0.31078600
 C                  0.35540600   -2.55972300    0.89486200
 H                  1.38147400   -2.20836000    0.94045700
 C                 -0.45430300   -2.49395900    2.03112900
 C                  0.06653000   -2.01065000    3.27368600
 H                  1.10980600   -1.71258700    3.31640000
 C                 -0.72888600   -1.91988200    4.38738900
 H                 -0.31633700   -1.54918900    5.32056500
 C                 -2.10680300   -2.27656000    4.30367700
 H                 -2.74102200   -2.17033100    5.17994500
 C                 -2.64560500   -2.74131900    3.12974900
 H                 -3.69839000   -2.99710500    3.08993300
 C                 -1.83998000   -2.90965700    1.95130700
 H                  5.16497900   -1.80285900   -1.81163800
 S                  2.05252500    2.13588600    0.08059200
 O                  4.99480200    0.48314900   -1.06899600
 O                  4.99376900   -0.28489500    1.37211400
 O                  2.03875700    2.08575400   -1.39790600
 O                  1.72595700    3.41707800    0.72258000
 P                  3.96590400    0.12230500    0.16102800
 C                  6.11002500    1.27481500   -0.84670900
 C                  6.14335200    2.55836500   -1.46004400
 C                  4.76207100    2.28921400   -3.53670300
 C                  5.55815100    1.18315000   -3.97652400
 H                  6.41660900    0.87918700   -3.38816800
 C                  5.24868500    0.48851100   -5.11617400
 H                  5.85291100   -0.36483300   -5.40808800
 C                  4.11514400    0.84617700   -5.90036500
 H                  3.86203800    0.25995800   -6.77883200
 C                  3.34320100    1.91707700   -5.53591500
 H                  2.47590300    2.20154900   -6.12639200
 C                  3.64560800    2.68115600   -4.36480600
 C                  2.88409800    3.79762600   -4.00622200
 H                  2.04964400    4.09448900   -4.63870700
 C                  3.16035000    4.53398100   -2.85185700
 C                  2.37216300    5.67054100   -2.49075000
 H                  1.57170800    5.97527300   -3.16162600
 C                  2.60843300    6.35517800   -1.32766400
 H                  2.00033400    7.21644400   -1.06313600
 C                  3.64494600    5.92731800   -0.45020300
 H                  3.80019300    6.45064500    0.48897800
 C                  4.43180300    4.85108700   -0.76710700
 H                  5.19599000    4.52275800   -0.07248700
 C                  4.24190100    4.12239400   -1.98521600
 C                  7.10709200   -0.67802000    0.30531100
 C                  8.10741600   -1.61159000   -0.13475900
 C                  9.14106800   -1.26279800   -1.04874400
 H                  9.19463500   -0.24924900   -1.42704300
 C                 10.05618300   -2.19959200   -1.47584100
 H                 10.82745400   -1.91193000   -2.18471700
 C                  9.99543100   -3.53549900   -1.01010100
 H                 10.72632000   -4.26228400   -1.35299800
 C                  8.99934500   -3.91092700   -0.13809000
 H                  8.92614700   -4.93777000    0.21124100
 C                  8.02743700   -2.97254100    0.30565000
 C                  6.95128200   -3.37149400    1.13529300
 H                  6.89710900   -4.40467600    1.46709200
 C                  5.93763200   -2.50382900    1.48671100
 C                  6.03243300   -1.15791300    1.04074500
 C                  0.58534600    1.04666400    0.53594800
 F                  0.40749700    0.05629300   -0.33584200
 N                  3.31142600    1.47436200    0.77222500
 F                  0.72099500    0.52381100    1.76182400
 F                 -0.52284700    1.81867600    0.53005700
 C                  7.25586300    3.34222400   -1.22923300
 H                  7.31573000    4.32291500   -1.69326300
 C                  8.31588900    2.91401800   -0.38903800
 C                  9.42312900    3.76057700   -0.10924200
 H                  9.44541700    4.75068000   -0.55801600
 C                 10.44058200    3.34413900    0.71917700
 H                 11.27917500    4.00200400    0.92945500
 C                 10.38888100    2.05774400    1.30891700
 H                 11.18507400    1.73958500    1.97628200
 C                  9.33540500    1.20848200    1.04892200
 H                  9.30280300    0.22765200    1.51043100
 C                  8.27541600    1.60183600    0.18689200
 C                  7.15992100    0.75122400   -0.11216000
 C                  5.02955900    3.00385200   -2.34410500
 O                  3.10910600   -0.99020100   -0.34741300
 C                  4.79268000   -3.00930900    2.30203900
 C                  3.84500200   -3.86904100    1.70175800
 C                  4.74258000   -2.74014700    3.68860700
 C                  2.81114300   -4.46671700    2.51741700
 C                  3.87106800   -4.19422100    0.30668600
 C                  3.70972400   -3.35048200    4.49461000
 C                  5.71385900   -1.92237400    4.35107500
 C                  1.87431400   -5.36079200    1.90825800
 C                  2.76315000   -4.18146300    3.88475200
 C                  2.96582900   -5.06951500   -0.23220200
 H                  4.61188700   -3.73063500   -0.33247900
 C                  3.70892000   -3.12959600    5.90819100
 C                  5.68551200   -1.74401500    5.71093300
 H                  6.49118900   -1.44914200    3.76047500
 C                  1.95392400   -5.66384600    0.57620400
 H                  1.09366200   -5.79097900    2.53081300
 H                  1.98546200   -4.63675800    4.49409100
 H                  2.99885800   -5.28835200   -1.29500000
 H                  2.92738700   -3.59792300    6.50196300
 C                  4.67445000   -2.36090800    6.50468800
 H                  6.43652200   -1.12277700    6.19070300
 H                  1.23121800   -6.33510700    0.12136300
 H                  4.66786200   -2.20739700    7.58018200
 C                 -2.84202600    4.44013400    2.38335000
 C                 -3.90103000    5.55060000    2.28755700
 C                 -2.42086300    4.13176600    0.93661500
 O                 -2.97751400    3.29622000    0.25037200
 O                 -4.17076800    6.17017800    1.27959600
 O                 -1.41098200    4.89877100    0.54141400
 O                 -4.47327300    5.77200300    3.48159000
 C                 -0.92296500    4.69892700   -0.80537300
 H                 -1.71904900    4.91278800   -1.52337100
 H                 -0.08563600    5.38463100   -0.91506900
 H                 -0.57261800    3.67560600   -0.91713200
 C                 -5.42518700    6.85672900    3.54030400
 H                 -6.30011500    6.63037100    2.92619500
 H                 -5.70535800    6.93713500    4.58994000
 H                 -4.96401900    7.78187000    3.18726700
 C                 -1.67110500    4.98573000    3.26867700
 H                 -1.31644800    5.91250100    2.80366800
 H                 -2.09494500    5.24414300    4.24454900
 C                 -0.53798500    4.01479000    3.42339200
 H                  0.01770600    3.77744400    2.51875800
 C                 -0.23553900    3.41553800    4.58721200
 H                 -0.84083000    3.65022800    5.46526300
 C                  0.78667600    2.37811100    4.78223400
 C                  1.85865000    2.19632700    3.88836600
 C                  0.66571100    1.49446200    5.87197800
 C                  2.75449200    1.14370700    4.05726900
 H                  1.98871500    2.87172300    3.05033800
 C                  1.56685300    0.44301600    6.04220500
 H                 -0.15078200    1.62935900    6.57884600
 C                  2.60888100    0.25958900    5.12907600
 H                  3.55454700    1.00609800    3.33775800
 H                  1.45861700   -0.23451500    6.88593300
 H                  3.30659700   -0.55740600    5.25531700
 C                 -3.51771500    3.18187200    3.00844400
 H                 -3.82105300    3.42354600    4.03296900
 H                 -4.43495500    2.95068300    2.45604600
 C                 -2.69119100    1.97888100    3.05425300
 C                 -1.99219400    0.96122700    3.09286600
 H                 -1.21397300    0.30877900    3.45712100

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

-Au -Ag
SDD







