%nprocshared=24
%mem=41GB
#p opt=(calcfc,ts,noeigentest,maxstep=10) freq b3lyp genecp scrf=(solvent=dichloromethane,pcm) nosymm empiricaldispersion=gd3 scf=maxcyc=512

Direct TS

1 1
 C                 -3.78100670   -1.85597615   -0.11498865
 C                 -4.19064595   -0.97793000    1.04455281
 H                 -3.92001986   -1.42269126    2.00303618
 C                 -3.92144710   -1.32400756   -1.38873467
 H                 -3.89628451   -1.93292843   -2.28353072
 N                 -3.77612594    0.89237180   -0.49230833
 C                 -3.56045143    2.32682953   -0.63682276
 H                 -2.52878882    2.54428978   -0.33494221
 H                 -3.71618935    2.62850821   -1.67411551
 H                 -4.24790818    2.87629639    0.01355925
 C                 -3.40657187    0.30057294    0.83175239
 H                 -3.57968560    1.06152422    1.59346480
 C                 -1.90384213   -0.11455929    0.73240966
 O                 -1.01458584    0.74080748    0.83111516
 O                 -1.76320904   -1.37011587    0.48420911
 C                 -3.97631879    0.07423972   -1.51587692
 H                 -4.13901248    0.54554427   -2.48110806
 H                 -5.27736026   -0.81506799    1.02755524
 H                 -3.71075456   -2.92919684    0.02345408
 Au                 1.01796686    0.25966073    0.26245894
 P                  3.15084853   -0.24523695   -0.33426695
 C                  3.80453065   -1.71966852    0.53371595
 C                  4.33328529    1.10661097    0.02525709
 C                  3.33366068   -0.59810623   -2.12228385
 H                  3.17266733   -2.58386636    0.31258345
 H                  4.82904983   -1.92100515    0.20451560
 H                  3.79539787   -1.54004596    1.61213948
 H                  4.33076383    1.31805414    1.09785677
 H                  5.34001038    0.81126894   -0.28805729
 H                  4.03185509    2.00796683   -0.51498963
 H                  3.01997374    0.27555850   -2.69973441
 H                  4.37950023   -0.83041393   -2.34827618
 H                  2.70276068   -1.44860671   -2.39398524

-C -H -N -P -O 0
6-31G(d)
****
Au 0
SDD
****

Au 0
SDD





