%nprocshared=12 %mem=23GB #p freq=noraman oniom(wb97xd/genecp:uff) nosymm geom=connectivity 6d cphf=(maxinv=12000,conver=7) asdasfh 0 2 0 2 0 2 Ir-Ir6+3 0 -1.53658900 -0.39219500 2.07749900 H N-N_R 0 -2.30097000 -2.32107700 2.09273200 H C-C_R 0 -2.14177400 -2.91560200 3.25904400 H C-C_R 0 -1.74207100 -2.11219700 4.38902500 H C-C_R 0 -1.51871400 -0.75852300 4.04172900 H C-C_R 0 -1.18724500 0.10516900 5.09583800 H H-H_ 0 -1.01326400 1.16013100 4.90186800 H C-C_R 0 -1.05644400 -0.36330300 6.39880500 H C-C_R 0 -1.25646800 -1.71400100 6.70684900 H H-H_ 0 -1.14214600 -2.06770400 7.72697100 H C-C_R 0 -1.60595700 -2.59443900 5.69621300 H H-H_ 0 -1.77206300 -3.64603400 5.92090800 H C-C_R 0 -4.54902900 0.15013400 1.99799400 H H-H_ 0 -4.72113100 -0.92314200 1.97307600 H C-C_R 0 -5.63525500 1.01464800 1.91595500 H H-H_ 0 -6.63882600 0.60545200 1.82787100 H C-C_R 0 -5.46063100 2.40446800 1.94752100 H H-H_ 0 -6.31866600 3.06696300 1.88617500 H C-C_R 0 -4.18209400 2.92614500 2.06410500 H H-H_ 0 -4.03130900 4.00344200 2.09497600 H C-C_R 0 -3.09192100 2.05020400 2.14247100 H C-C_R 0 -1.70969800 2.45051300 2.28878800 H H-H_ 0 -0.78885500 0.33093100 7.19160300 H S-S_R 0 -2.47306900 -4.62124600 3.25324600 H C-C_R 0 -2.74300700 -3.20007300 1.11069800 H C-C_R 0 -3.06546200 -2.86707300 -0.20297900 H C-C_R 0 -2.87807700 -4.51725000 1.55864400 H C-C_R 0 -3.49167100 -3.84798000 -1.10647300 H H-H_ 0 -2.97097100 -1.82125500 -0.47171700 H C-C_R 0 -3.29212900 -5.51570700 0.68599100 H C-C_R 0 -3.58489800 -5.17908300 -0.62903800 H H-H_ 0 -3.38873800 -6.54449900 1.01833800 H H-H_ 0 -3.89646100 -6.00672800 -1.25665600 H C-C_R 0 -3.23594800 0.63614000 2.10835700 H N-N_R 0 -0.81124400 1.48794900 2.30880600 H S-S_R 0 -1.05177600 4.03819300 2.55818500 H C-C_R 0 0.46583100 1.94165000 2.61499400 H C-C_R 0 1.57435300 1.12853500 2.84096700 H C-C_R 0 0.53367600 3.32626800 2.78094600 H C-C_R 0 2.78425900 1.69367200 3.25451100 H H-H_ 0 1.42936100 0.06165100 2.69622200 H C-C_R 0 1.73857300 3.92090700 3.14053200 H C-C_R 0 2.84059500 3.10658100 3.37488500 H H-H_ 0 1.82169700 4.99591100 3.26481000 H H-H_ 0 3.74274500 3.63282800 3.66778700 H C-C_R 0 -1.71561000 0.69814400 -0.88418400 H C-C_R 0 -0.16536100 -0.99948400 -0.50024000 H C-C_R 0 -1.31879700 0.83278800 -2.20490500 H H-H_ 0 -2.51061300 1.30481900 -0.46080100 H C-C_R 0 0.27260000 -0.92322600 -1.82381600 H C-C_R 0 -0.30046100 0.00671400 -2.67892100 H H-H_ 0 -1.79889600 1.56732000 -2.84202900 H H-H_ 0 1.06464100 -1.57684700 -2.16822000 H H-H_ 0 0.04082400 0.08521500 -3.70675500 H C-C_R 0 0.37062000 -1.93230300 0.53882700 H O-O_R 0 0.30770200 -1.47260300 1.75473100 H C-C_R 0 0.78375600 -3.19367200 0.15530300 H H-H_ 0 0.58064600 -3.44611900 -0.88095300 H N-N_R 0 -1.15040600 -0.18904900 -0.05415200 H C-C_3 0 3.14959600 -3.09832300 -0.60649200 H Cl-Cl 0 3.58877400 -1.41199400 -0.80977900 H Cl-Cl 0 4.18158000 -3.93087300 0.53690200 H Cl-Cl 0 3.03262000 -3.94739700 -2.14841300 H C-C_3 0 3.96397700 0.76514000 3.59504200 L H-H_ 40 C-C_3 0 3.55411900 -0.20589800 4.74448800 L C-C_3 0 5.23471900 1.54562700 4.05829200 L C-C_3 0 4.34928900 -0.07599200 2.34270200 L H-H_ 0 3.28820100 0.37401700 5.65620900 L H-H_ 0 2.65844200 -0.80236900 4.46571800 L C-C_3 0 4.70810200 -1.18079400 5.06674300 L H-H_ 0 5.00810900 2.14946700 4.96514000 L H-H_ 0 5.57341900 2.24138600 3.25854400 L C-C_3 0 6.38579400 0.57066500 4.38731500 L H-H_ 0 3.48229000 -0.67150200 1.98650300 L H-H_ 0 4.65403000 0.59604700 1.50987400 L C-C_3 0 5.50096100 -1.04910000 2.67511700 L H-H_ 0 4.39454300 -1.86934400 5.88137800 L C-C_3 0 5.94665600 -0.38093900 5.51936200 L C-C_3 0 5.05682800 -2.00179200 3.80612000 L H-H_ 0 7.27814500 1.14744200 4.71460500 L C-C_3 0 6.73837900 -0.24946000 3.12973500 L H-H_ 0 5.75852900 -1.64092700 1.77049300 L H-H_ 0 6.77611600 -1.07668200 5.77430500 L H-H_ 0 5.70913000 0.20193000 6.43636000 L H-H_ 0 4.17312000 -2.59337500 3.48105400 L H-H_ 0 5.87111000 -2.72361100 4.03570200 L H-H_ 0 7.07398100 0.42838800 2.31421500 L H-H_ 0 7.57889300 -0.94334000 3.35131900 L C-C_3 0 -3.82480200 -3.44678400 -2.55465800 L H-H_ 28 C-C_3 0 -4.95820200 -2.37621200 -2.56147800 L C-C_3 0 -4.29991600 -4.65172200 -3.42747900 L C-C_3 0 -2.55776400 -2.84520400 -3.22731500 L H-H_ 0 -5.87988600 -2.79493200 -2.09964900 L H-H_ 0 -4.67205400 -1.48328400 -1.96533200 L C-C_3 0 -5.26121800 -1.91908400 -4.00521300 L H-H_ 0 -5.21566400 -5.10812300 -2.98988500 L H-H_ 0 -3.51098000 -5.43554100 -3.46716700 L C-C_3 0 -4.61087100 -4.19343100 -4.86914600 L H-H_ 0 -2.19593700 -1.97239600 -2.65197300 L H-H_ 0 -1.73561100 -3.59514400 -3.24098800 L C-C_3 0 -2.87070600 -2.38463700 -4.66671600 L H-H_ 0 -6.06404800 -1.15017200 -3.98938300 L C-C_3 0 -5.72641700 -3.12856300 -4.84143800 L C-C_3 0 -3.98518600 -1.31663000 -4.63312000 L H-H_ 0 -4.94727200 -5.06557000 -5.47104900 L C-C_3 0 -3.33880300 -3.59295800 -5.50274600 L H-H_ 0 -1.95479000 -1.94991800 -5.12321000 L H-H_ 0 -5.96806100 -2.80400000 -5.87745800 L H-H_ 0 -6.65377100 -3.55969100 -4.40416000 L H-H_ 0 -3.64964400 -0.43555000 -4.04267400 L H-H_ 0 -4.20101400 -0.96123400 -5.66461400 L H-H_ 0 -2.53514000 -4.36077600 -5.54474800 L H-H_ 0 -3.54802700 -3.27432200 -6.54759600 L C-C_R 0 0.87918900 -4.31778700 1.12062100 L H-H_ 57 C-C_R 0 0.44838700 -5.59426500 0.72372600 L C-C_R 0 1.37840700 -4.13897200 2.42561400 L C-C_R 0 0.48655200 -6.66454300 1.62191900 L H-H_ 0 0.06053000 -5.75727900 -0.27453700 L C-C_R 0 1.41751400 -5.21304400 3.31890800 L H-H_ 0 1.75971100 -3.18101000 2.75152100 L C-C_R 0 0.96725600 -6.47347400 2.91945100 L H-H_ 0 0.13883200 -7.64171100 1.31280800 L H-H_ 0 1.80079700 -5.06835300 4.32071000 L H-H_ 0 0.99525300 -7.30314200 3.61379500 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 89 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 64 1.0 41 42 43 1.5 44 1.0 43 45 1.0 44 45 46 48 2.0 49 1.0 59 1.5 47 50 1.5 55 1.0 59 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 1.0 114 1.0 58 59 60 61 1.0 62 1.0 63 1.0 61 62 63 64 65 1.0 66 1.0 67 1.0 65 68 1.0 69 1.0 70 1.0 66 71 1.0 72 1.0 73 1.0 67 74 1.0 75 1.0 76 1.0 68 69 70 77 1.0 78 1.0 79 1.0 71 72 73 78 1.0 80 1.0 81 1.0 74 75 76 79 1.0 81 1.0 82 1.0 77 78 83 1.0 84 1.0 79 85 1.0 86 1.0 80 81 87 1.0 88 1.0 82 83 84 85 86 87 88 89 90 1.0 91 1.0 92 1.0 90 93 1.0 94 1.0 95 1.0 91 96 1.0 97 1.0 98 1.0 92 99 1.0 100 1.0 101 1.0 93 94 95 102 1.0 103 1.0 104 1.0 96 97 98 103 1.0 105 1.0 106 1.0 99 100 101 104 1.0 106 1.0 107 1.0 102 103 108 1.0 109 1.0 104 110 1.0 111 1.0 105 106 112 1.0 113 1.0 107 108 109 110 111 112 113 114 115 1.5 116 1.5 115 117 1.5 118 1.0 116 119 1.5 120 1.0 117 121 1.5 122 1.0 118 119 121 1.5 123 1.0 120 121 124 1.0 122 123 124 -Ir 0 lanl2dz F 1 1.0 0.9380000 1.0000000 **** C H N S O Cl 6-31+g(d) ****** -Ir 0 lanl2dz