%nprocshared=12 %mem=20GB #p freq=noraman oniom(wb97xd/genecp:uff) nosymm geom=connectivity 6d cphf=(maxinv=12000,conver=7) opt=(ts,calcfc,maxstep=5) asdasfh 0 2 0 2 0 2 Ir-Ir6+3 0 -1.47424800 -0.44603200 2.07345900 H N-N_R 0 -2.27940100 -2.34940800 2.09192900 H C-C_R 0 -2.19655800 -2.93318100 3.27143400 H C-C_R 0 -1.76506500 -2.14190000 4.39796600 H C-C_R 0 -1.47370600 -0.80405500 4.03938200 H C-C_R 0 -1.11790200 0.05443100 5.09061100 H H-H_ 0 -0.89278200 1.09823900 4.88923200 H C-C_R 0 -1.03055400 -0.40437600 6.40039400 H C-C_R 0 -1.30045400 -1.74042200 6.72003300 H H-H_ 0 -1.22034400 -2.08701300 7.74588200 H C-C_R 0 -1.67498000 -2.61454900 5.71308000 H H-H_ 0 -1.89416600 -3.65452800 5.94651100 H C-C_R 0 -4.49430000 0.07034600 1.97426500 H H-H_ 0 -4.65993000 -1.00394900 1.95251900 H C-C_R 0 -5.58730600 0.92472400 1.87951200 H H-H_ 0 -6.58656300 0.50614000 1.78634600 H C-C_R 0 -5.42509700 2.31623000 1.90370600 H H-H_ 0 -6.28825700 2.97097800 1.83167400 H C-C_R 0 -4.15182600 2.84873700 2.02646300 H H-H_ 0 -4.01004300 3.92748400 2.05137000 H C-C_R 0 -3.05524900 1.98175300 2.11791700 H C-C_R 0 -1.67891400 2.39714300 2.27050200 H H-H_ 0 -0.74371300 0.28587900 7.19000300 H S-S_R 0 -2.70756800 -4.59445600 3.29359200 H C-C_R 0 -2.80862900 -3.19376200 1.12218500 H C-C_R 0 -3.09833100 -2.85016500 -0.19683300 H C-C_R 0 -3.09604900 -4.47747600 1.59535400 H C-C_R 0 -3.66339200 -3.78341600 -1.07411400 H H-H_ 0 -2.87549100 -1.83110500 -0.48842100 H C-C_R 0 -3.64496200 -5.43129100 0.74696800 H C-C_R 0 -3.91903200 -5.08254000 -0.56894000 H H-H_ 0 -3.86656100 -6.43306900 1.10139100 H H-H_ 0 -4.34852500 -5.87357700 -1.17381500 H C-C_R 0 -3.18525900 0.56740800 2.09023700 H N-N_R 0 -0.76293900 1.45059800 2.29906900 H S-S_R 0 -1.05713200 3.99870100 2.53959700 H C-C_R 0 0.50295600 1.93281800 2.61299700 H C-C_R 0 1.63079700 1.14708500 2.84645600 H C-C_R 0 0.53809800 3.31943300 2.77830000 H C-C_R 0 2.82085400 1.74435100 3.27774500 H H-H_ 0 1.51184900 0.07654200 2.69590400 H C-C_R 0 1.72251000 3.94458600 3.15027300 H C-C_R 0 2.83993000 3.15801500 3.39988300 H H-H_ 0 1.77670100 5.02146200 3.27481900 H H-H_ 0 3.72316500 3.70779900 3.70670200 H C-C_R 0 -1.68826200 0.63480500 -0.88949100 H C-C_R 0 -0.12306600 -1.05140800 -0.50804700 H C-C_R 0 -1.32003600 0.74920300 -2.21950400 H H-H_ 0 -2.47748500 1.24482500 -0.46030900 H C-C_R 0 0.28819500 -0.99233900 -1.84243400 H C-C_R 0 -0.30937700 -0.08296000 -2.70134400 H H-H_ 0 -1.81533200 1.47225300 -2.85813000 H H-H_ 0 1.07835300 -1.64632800 -2.19084600 H H-H_ 0 0.00837400 -0.02125700 -3.73794000 H C-C_R 0 0.44035900 -1.95964900 0.52741200 H O-O_R 0 0.37733300 -1.51781100 1.76156100 H C-C_R 0 0.90268800 -3.19802900 0.18401400 H H-H_ 0 0.79161500 -3.52495700 -0.84471500 H C-C_3 0 1.20823100 -4.22326600 1.23318000 H H-H_ 0 0.27655600 -4.63327800 1.65133600 H H-H_ 0 1.78537000 -5.05846800 0.82490200 H H-H_ 0 1.76486900 -3.78415400 2.06641700 H N-N_R 0 -1.10510500 -0.23997600 -0.05778800 H C-C_3 0 3.39685300 -2.79900300 -0.70060600 H Cl-Cl 0 3.68072100 -1.08958100 -0.87513400 H Cl-Cl 0 4.40333100 -3.57460400 0.48235500 H Cl-Cl 0 3.31166200 -3.65459200 -2.22661100 H C-C_3 0 4.02358100 0.85182700 3.63448400 L H-H_ 40 0.0000 C-C_3 0 3.62250200 -0.14361000 4.76600200 L C-C_3 0 5.25665500 1.67063300 4.13470100 L C-C_3 0 4.46577400 0.03824500 2.38356100 L H-H_ 0 3.31659200 0.41812900 5.67662600 L H-H_ 0 2.75449400 -0.76772100 4.46214800 L C-C_3 0 4.80209200 -1.08120800 5.10549500 L H-H_ 0 4.98847900 2.25822400 5.04095000 L H-H_ 0 5.59105700 2.38427900 3.34903700 L C-C_3 0 6.43283700 0.73375600 4.48222600 L H-H_ 0 3.62697600 -0.58197600 2.00194700 L H-H_ 0 4.76605900 0.72941500 1.56491000 L C-C_3 0 5.64417400 -0.89661600 2.73416600 L H-H_ 0 4.49436300 -1.78861100 5.90607900 L C-C_3 0 6.00117000 -0.24376900 5.59462200 L C-C_3 0 5.20750800 -1.87619900 3.84507000 L H-H_ 0 7.29654100 1.33807600 4.83571200 L C-C_3 0 6.84238100 -0.05983000 3.22544000 L H-H_ 0 5.94576300 -1.46806200 1.83064700 L H-H_ 0 6.84825700 -0.91288600 5.86258600 L H-H_ 0 5.72216800 0.32139000 6.51108500 L H-H_ 0 4.35135500 -2.49338800 3.49373700 L H-H_ 0 6.04062000 -2.57234400 4.08630000 L H-H_ 0 7.17272600 0.63799100 2.42474200 L H-H_ 0 7.70136400 -0.72645300 3.45967700 L C-C_3 0 -3.96898800 -3.36750900 -2.52437900 L H-H_ 28 0.0000 C-C_3 0 -4.95240000 -2.15738300 -2.53207600 L C-C_3 0 -4.61628100 -4.51474200 -3.36380900 L C-C_3 0 -2.64787700 -2.95032900 -3.23259400 L H-H_ 0 -5.91087900 -2.44289100 -2.04427100 L H-H_ 0 -4.53925200 -1.29883200 -1.96037200 L C-C_3 0 -5.22414200 -1.69048500 -3.97868400 L H-H_ 0 -5.57442700 -4.83917000 -2.90007500 L H-H_ 0 -3.93794100 -5.39605400 -3.40240500 L C-C_3 0 -4.89483900 -4.04509600 -4.80841300 L H-H_ 0 -2.15633600 -2.12653500 -2.68088700 L H-H_ 0 -1.93480100 -3.80447900 -3.24940500 L C-C_3 0 -2.92915100 -2.47658800 -4.67465900 L H-H_ 0 -5.91916400 -0.82287400 -3.96344000 L C-C_3 0 -5.86104800 -2.84319100 -4.78117200 L C-C_3 0 -3.89408900 -1.27164900 -4.64216500 L H-H_ 0 -5.35478700 -4.87611300 -5.38628200 L C-C_3 0 -3.56890000 -3.62738300 -5.47768600 L H-H_ 0 -1.97444700 -2.17334100 -5.15713100 L H-H_ 0 -6.08058400 -2.50817600 -5.81880300 L H-H_ 0 -6.82709000 -3.14149900 -4.31764100 L H-H_ 0 -3.43498000 -0.43158600 -4.07648100 L H-H_ 0 -4.08344600 -0.90938200 -5.67647900 L H-H_ 0 -2.87358300 -4.49452700 -5.51971200 L H-H_ 0 -3.75694600 -3.30205100 -6.52451100 L 1 2 1.0 5 1.0 34 1.0 35 1.0 2 3 2.0 25 1.0 3 4 1.5 24 1.0 4 5 1.5 11 1.5 5 6 1.5 6 7 1.0 8 1.5 7 8 9 1.5 23 1.0 9 10 1.0 11 2.0 10 11 12 1.0 12 13 14 1.0 15 1.5 34 1.5 14 15 16 1.0 17 1.5 16 17 18 1.0 19 2.0 18 19 20 1.0 21 1.5 20 21 22 1.5 34 1.5 22 35 2.0 36 1.0 23 24 27 1.0 25 26 1.5 27 1.5 26 28 1.5 29 1.0 27 30 1.5 28 31 1.5 93 1.0 29 30 31 1.5 32 1.0 31 33 1.0 32 33 34 35 37 1.0 36 39 1.0 37 38 1.5 39 1.5 38 40 1.5 41 1.0 39 42 1.5 40 43 1.5 68 1.0 41 42 43 1.5 44 1.0 43 45 1.0 44 45 46 48 2.0 49 1.0 63 1.5 47 50 1.5 55 1.0 63 1.5 48 51 1.5 52 1.0 49 50 51 1.5 53 1.0 51 54 1.0 52 53 54 55 56 1.5 57 2.0 56 57 58 1.0 59 1.0 58 59 60 1.0 61 1.0 62 1.0 60 61 62 63 64 65 1.0 66 1.0 67 1.0 65 66 67 68 69 1.0 70 1.0 71 1.0 69 72 1.0 73 1.0 74 1.0 70 75 1.0 76 1.0 77 1.0 71 78 1.0 79 1.0 80 1.0 72 73 74 81 1.0 82 1.0 83 1.0 75 76 77 82 1.0 84 1.0 85 1.0 78 79 80 83 1.0 85 1.0 86 1.0 81 82 87 1.0 88 1.0 83 89 1.0 90 1.0 84 85 91 1.0 92 1.0 86 87 88 89 90 91 92 93 94 1.0 95 1.0 96 1.0 94 97 1.0 98 1.0 99 1.0 95 100 1.0 101 1.0 102 1.0 96 103 1.0 104 1.0 105 1.0 97 98 99 106 1.0 107 1.0 108 1.0 100 101 102 107 1.0 109 1.0 110 1.0 103 104 105 108 1.0 110 1.0 111 1.0 106 107 112 1.0 113 1.0 108 114 1.0 115 1.0 109 110 116 1.0 117 1.0 111 112 113 114 115 116 117 -Ir 0 lanl2dz F 1 1.0 0.9380000 1.0000000 **** C H N S O Cl 6-31+g(d) ****** -Ir 0 lanl2dz