%nproc=20 %Mem=40000MB %Chk=IE9_OMe_4+2_D_TS100_200_enan_2 #p SCRF=(PCM,Solvent=Dichloromethane) BP86/genecp opt=(modredundant) EmpiricalDispersion=GD3 freq=noraman nosymm # scf(maxcyc=100) gfinput gfprint opt freq 1 1 Au -1.13451300 6.56907800 7.36879800 C -2.21161500 3.16950400 7.50403100 C -2.79427100 2.14522900 8.28932400 C -3.57954200 1.12964100 7.73031300 C -3.80084200 1.11225400 6.34627800 C -3.20578200 2.09353700 5.54530000 C -2.40172600 3.12358400 6.09024700 C -1.74567100 4.00942400 5.08151000 C -0.78855300 3.43154100 4.21797400 C -0.19893900 4.17651900 3.19286200 C -0.57213500 5.52109200 2.98417000 C -1.52778100 6.10603900 3.83629700 C -2.11242200 5.35393600 4.86803600 C 0.32791097 7.61356449 1.94131505 C 0.66453870 7.99269444 0.46721346 C -0.04513900 6.91978394 -0.40908150 C -0.80932302 6.01273373 0.57817003 C 1.58313740 7.96843994 2.72138870 C 1.99869325 9.31340201 2.76101722 C 3.11804457 9.69353699 3.51501144 C 3.85726566 8.74308663 4.23553675 C 3.44515399 7.40593761 4.19469420 C 2.32763051 7.01575095 3.43753108 C 3.44666654 11.15212738 3.70433458 C 4.13316042 6.38784409 5.06765051 C -2.31148511 6.30177754 0.54427010 C -3.18514201 5.30624828 1.02981268 C -4.54045742 5.58064682 1.25587329 C -5.07063464 6.84259576 0.95363767 C -4.21694872 7.82383002 0.42843968 C -2.84697137 7.56820073 0.24179547 C -5.40876304 4.55139126 1.93658640 C -4.81924682 9.14476497 0.01847280 C 0.54453600 3.69066300 8.54938000 C -2.02705900 4.82007200 10.08244800 P -1.19171600 4.45752000 8.37094100 N -0.01877800 6.18723600 1.84732000 F 4.78284018 11.38408223 3.76385444 F 2.91502326 11.60472156 4.89774444 F 2.92564118 11.93940427 2.72484438 F 3.57262359 6.36854729 6.33070310 F 5.45797581 6.65679698 5.24180407 F 4.02504287 5.12168231 4.58285298 F -6.69496443 4.58349070 1.49010689 F -5.45471024 4.76608990 3.28937357 F -4.93949038 3.27995267 1.75755600 F -3.87568960 10.11696146 -0.15788445 F -5.51396080 9.04321240 -1.14968977 F -5.70225627 9.60559983 0.96080698 H -0.54038366 8.23350177 2.26702184 H 1.75507408 7.96671080 0.31030331 H 0.32264867 9.01691572 0.24613442 H 0.70052751 6.31382869 -0.94745982 H -0.71646597 7.35634033 -1.16591390 H -0.75417345 4.94999070 0.28599718 H -2.62794200 2.12844500 9.36650300 H -4.01294200 0.36102700 8.37836300 H -4.42276500 0.33508600 5.88969500 H -3.36480200 2.08628400 4.46316900 H -0.50814900 2.38175100 4.35713500 H 0.54326400 3.72223500 2.52778900 H -2.93598500 5.78693800 5.44460100 H -1.86528100 7.13087100 3.66588400 H 1.43356218 10.07523972 2.21641691 H 2.03704070 5.96462196 3.42026293 H 4.70902163 9.06254580 4.84032509 H -6.12927079 7.05807251 1.12064611 H -2.20711933 8.36917285 -0.13915332 H -2.79477117 4.31581676 1.27871220 C -1.41231400 8.63104400 6.92539500 C -0.27085767 9.54236185 7.08475979 C 0.94560482 9.32482013 6.39775635 C -0.38263045 10.64178583 7.96156094 C 2.02460313 10.20188474 6.57920086 H 1.03042888 8.46729705 5.72116137 C 0.69911700 11.51779500 8.13513480 H -1.31619139 10.80075376 8.50527793 C 1.90384207 11.30230421 7.44732132 H 2.96958370 10.02625067 6.05541025 H 0.59885182 12.37492398 8.80952779 H 2.74236019 11.98541305 7.59095366 C -2.63747833 8.77499436 6.51687344 C -4.86696638 10.55985510 6.51031033 H -5.48830276 10.67917748 5.60497678 H -5.24686255 11.27160908 7.26293583 C -3.41985468 10.87333320 6.19889724 H -2.84636037 11.38261368 6.98079058 C -2.83112227 10.78288088 4.94818528 C -3.51584633 10.21304791 3.73322808 H -4.55804783 9.90537442 3.90441746 H -3.50456196 10.95941771 2.91714569 H -2.95025763 9.33789447 3.36105093 C -1.51581800 6.19619000 10.59122900 H -0.41862800 6.24440600 10.67746400 H -1.84721600 7.02014100 9.93578800 H -1.94015700 6.37295100 11.59752300 C -1.74965400 3.79144900 11.20280700 H -2.03801800 2.75939700 10.95350300 H -0.68834500 3.78752600 11.50151000 H -2.33908300 4.08409300 12.09150300 C -3.54596000 4.95716800 9.81772500 H -3.74304900 5.66009200 8.98656600 H -4.03040500 3.99738700 9.57851100 H -4.02770500 5.36488300 10.72591100 C 1.41245900 4.62188100 9.42256200 H 1.41315400 5.65671600 9.03697700 H 1.08708900 4.63462900 10.47607100 H 2.45577800 4.25542100 9.40340900 C 0.51193000 2.26026000 9.12763800 H 1.54210600 1.85752700 9.11888200 H 0.15183200 2.22479900 10.16733300 H -0.11536000 1.58871100 8.51679100 C 1.13269100 3.63827900 7.12013300 H 2.16541900 3.24610300 7.17723200 H 0.55292200 2.96625400 6.46708700 H 1.17500500 4.63409500 6.65032800 C -3.99591955 8.21263118 6.36601717 H -4.00861691 7.20302090 6.81195814 H -4.25495177 8.09506406 5.29733201 C -5.04014699 9.11341565 7.07082689 C -1.44731107 11.32024748 4.69596819 H -1.50407204 12.09955082 3.91154969 H -0.98529562 11.75299735 5.59551010 H -0.78129415 10.52906656 4.30728668 C -6.45576482 8.60904693 6.77260909 H -7.19824643 9.30264767 7.22522140 H -6.63243523 8.60406050 5.67274398 C -4.74450654 9.09584914 8.58832100 H -4.76150426 8.05679121 8.96141571 H -3.72568311 9.49242710 8.75281846 O -6.59494528 7.29274429 7.30439606 O -5.64273882 9.92340141 9.33444218 C -7.90038864 6.76061272 7.07641193 H -8.12968696 6.69162332 5.99195818 H -7.91649127 5.75065165 7.51574166 H -8.68265226 7.38176165 7.56235389 C -6.63837762 9.18199969 10.05612082 H -7.24504104 8.53884446 9.39127287 H -6.17254067 8.53988237 10.83037391 H -7.28746303 9.92593007 10.54487876 82 86 F C H P N O F 0 6-31G* **** Au 0 SDD **** Au 0 SDD —link1— %nproc=20 %Mem=40000MB %Chk=IE9_OMe_4+2_D_TS100_200_enan_2 #p geom=checkpoint guess=read SCRF=(PCM,Solvent=Dichloromethane) BP86/genecp opt=(ts, noeigentest, calcfc,modredundant) EmpiricalDispersion=GD3 freq=noraman nosymm # scf(maxcyc=100) gfinput gfprint opt freq 1 1 82 86 A C H P N O F 0 6-31G* **** Au 0 SDD **** Au 0 SDD