%nprocshared=20
%mem=41GB
#p opt=(calcfc,qst3,maxstep=19) freq=noraman genecp scrf=(solvent=dichloromethane,pcm) nosymm b3lyp empiricaldispersion=gd3 scf=(xqc,maxcyc=1024)

sm

1 1
 C                  1.43000100   -1.50396900    0.40324600
 C                  0.07075400   -2.86072000    0.68168500
 C                 -1.13024100   -3.92848300   -1.07186800
 H                 -1.23468100   -4.98408500   -1.39222100
 H                 -1.20406900   -3.31992700   -2.00227800
 C                  0.19524700   -3.65709500   -0.42764000
 H                  1.14155500   -4.03206200   -0.83473100
 C                  1.20228800   -2.36215100    1.57803000
 C                 -1.39239500   -2.50333400    0.92813700
 H                 -1.57508900   -1.44215800    0.65686400
 H                 -1.65434800   -2.61463900    1.99771600
 C                 -2.16382000   -3.48691100    0.00275600
 H                  0.79281600   -1.87767900    2.47769500
 Au                 0.52136800    0.29984800    0.11695800
 P                 -0.44361100    2.47826700   -0.16921500
 C                  0.79532200    3.81290500   -0.63094000
 C                 -1.75954800    2.57046600   -1.50879700
 C                 -1.29981600    3.13428100    1.36931600
 H                  1.27969100    3.53528200   -1.58270500
 H                  0.27012700    4.77848200   -0.73898100
 H                  1.55732100    3.88260600    0.16412300
 H                 -1.30712000    2.28760500   -2.47458700
 H                 -2.15580400    3.60033600   -1.56197600
 H                 -2.57082500    1.86524900   -1.25940600
 H                 -1.71554500    4.13583100    1.15898400
 H                 -2.10939500    2.43825000    1.64836400
 H                 -0.56490900    3.19289400    2.19029200
 H                  1.97780300   -3.11560800    1.80372200
 H                 -2.48435400   -4.37079400    0.58575500
 H                 -3.06732500   -3.03163900   -0.43944500
 C                  2.60781300   -1.83956300   -0.47342600
 H                  2.42046200   -1.65434000   -1.54592400
 H                  3.39485600   -1.11696900   -0.15748700
 H                  3.02201400   -2.85617200   -0.32180900

prod

1 1
 C                  0.95526824   -0.95519726    1.68542067
 C                 -0.05563962   -2.97241253    0.58523484
 C                 -1.55159656   -4.54168202   -0.36898467
 H                 -2.20934679   -5.31065932    0.08280059
 H                 -1.28099610   -4.92031661   -1.38028804
 C                 -0.29054217   -4.29760630    0.42354779
 H                  0.35311130   -5.10278460    0.80213372
 C                  1.20846727   -2.36425319    1.23256096
 C                 -1.07632927   -2.11851989   -0.13677036
 H                 -0.62783105   -1.69772512   -1.06460681
 H                 -1.40871842   -1.25500670    0.47382804
 C                 -2.21774749   -3.13275194   -0.43741585
 H                  1.45860477   -2.99011679    2.11153007
 Au                -0.72600986   -0.50658123    2.67008377
 P                 -2.77982034    0.00890286    3.82801458
 C                 -2.63225999    1.39889560    5.08366689
 C                 -4.16354203    0.54549832    2.67431546
 C                 -3.49882768   -1.43186200    4.79611181
 H                 -2.30011792    2.31511690    4.56618972
 H                 -3.61467304    1.56568765    5.56021068
 H                 -1.88609221    1.11298222    5.84465467
 H                 -3.84481009    1.45215654    2.13247541
 H                 -5.07177784    0.75562339    3.26640638
 H                 -4.35977768   -0.26665340    1.95370320
 H                 -4.42792435   -1.10744677    5.29785415
 H                 -3.71351763   -2.26032830    4.09946637
 H                 -2.75901965   -1.76166995    5.54533990
 H                  2.04510351   -2.40397715    0.50591643
 H                 -2.98822894   -3.05505245    0.35319237
 H                 -2.71317038   -2.94232963   -1.40613519
 C                  1.96297274    0.05839941    1.31864413
 H                  1.56523755    1.08467422    1.23059421
 H                  2.64073491    0.06747417    2.21383929
 H                  2.59907693   -0.21962769    0.45514515

ts

1 1
 C                  1.78001600   -1.31467300    0.32039800
 C                 -0.06156200   -2.94147300    0.56925800
 C                 -1.47948100   -4.04748700   -0.97258100
 H                 -1.64918400   -5.12131200   -1.18745800
 H                 -1.68313500   -3.50500400   -1.92313900
 C                 -0.07105000   -3.74661000   -0.52121200
 H                  0.82364600   -4.12752100   -1.03146200
 C                  1.22157000   -2.37476900    1.24571400
 C                 -1.45555300   -2.51238800    0.97534500
 H                 -1.63013300   -1.45686700    0.66794200
 H                 -1.60359800   -2.55082500    2.07333100
 C                 -2.35991900   -3.51309700    0.19907600
 H                  0.92865100   -1.92059100    2.21255500
 Au                 0.82775200    0.42868300    0.09364500
 P                 -0.36244500    2.50984900   -0.18356300
 C                  0.74114800    3.99429800   -0.51373000
 C                 -1.57553600    2.48140300   -1.61926600
 C                 -1.39663600    3.00785700    1.30385900
 H                  1.31869600    3.81295400   -1.43628900
 H                  0.11427100    4.89650500   -0.62817100
 H                  1.43285000    4.11939800    0.33686600
 H                 -1.02010400    2.28340100   -2.55173600
 H                 -2.08955300    3.45681100   -1.68237100
 H                 -2.30977500    1.67592500   -1.44757100
 H                 -1.89782800    3.96978000    1.09476100
 H                 -2.14792000    2.22300900    1.49711800
 H                 -0.73400200    3.10864000    2.18032400
 H                  1.94952000   -3.19043700    1.43098400
 H                 -2.62614500   -4.35376200    0.86776600
 H                 -3.30159900   -3.05380100   -0.15079200
 C                  3.01223100   -1.65558600   -0.41634900
 H                  3.13702200   -1.11355400   -1.37019100
 H                  3.81980400   -1.27180300    0.26288200
 H                  3.19452300   -2.74295100   -0.52573400

C H P 0
6-31G*
****
Au 0
SDD
****

Au 0
SDD





