%chk=cluster_model_staffetta_deprot_TS_interm_IRC_interm.chk %nproc=8 %mem=24GB #p freq b3lyp/6-31g(d) nosymm int=superfinegrid scf opt=(RecalcFC=5,tight,QST2,MaxStep=3) scrf=(cpcm,solvent=water,read) iop(7/90=-1) Reac -5 1 C -1 124.90100000 62.35900000 122.27600000 C 0 124.21000000 63.70700000 122.63400000 O 0 124.71000000 64.74300000 122.10800000 O 0 123.22800000 63.66100000 123.42800000 H 0 124.35000000 61.50000000 122.67200000 H 0 125.91300000 62.33600000 122.70100000 C -1 129.03100000 55.06600000 123.79600000 C 0 129.63500000 55.78000000 122.61500000 O 0 128.86800000 56.13200000 121.69200000 O 0 130.90200000 55.95400000 122.63400000 H 0 129.34400000 55.57900000 124.71400000 H 0 129.46600000 54.05900000 123.85300000 C -1 130.58100000 59.06900000 124.73000000 C 0 129.16900000 59.05900000 124.14000000 O 0 129.10400000 59.55000000 122.94600000 O 0 128.21700000 58.58900000 124.78600000 H 0 131.03800000 60.05500000 124.58800000 H 0 131.18700000 58.35200000 124.16200000 P 0 129.07400000 57.36900000 116.70800000 P 0 127.88700000 54.78300000 117.85100000 P 0 126.34400000 58.47100000 120.45200000 C -1 130.95200000 55.59600000 116.22200000 O 0 130.12000000 56.61400000 115.66700000 O 0 129.86700000 57.63700000 117.99600000 O 0 128.78300000 55.13500000 119.09300000 O 0 125.64800000 59.61700000 119.76500000 O 0 128.51400000 58.53100000 115.94000000 O 0 128.53200000 53.73000000 116.95800000 O 0 127.80300000 58.24500000 120.03400000 O 0 127.91900000 56.27100000 116.95200000 O 0 126.41600000 54.61500000 118.16900000 O 0 125.54400000 57.29200000 120.94800000 H 0 130.40900000 54.95300000 116.91500000 H 0 131.82400000 56.03800000 116.72200000 Mg -1 129.38400000 56.96800000 119.86700000 O 0 131.24800000 55.50800000 119.88900000 H 0 131.22000000 55.42100000 120.86700000 H 0 130.46400000 55.00800000 119.53600000 O 0 126.70300000 59.24200000 122.21800000 H 0 127.71900000 59.39500000 122.44100000 H 0 126.44400000 58.54100000 122.84200000 O 0 130.71200000 58.22200000 121.04700000 H 0 130.11900000 58.76500000 121.62500000 H 0 130.98700000 57.48300000 121.64700000 H -1 131.28400000 54.98300000 115.41000000 H -1 127.96600000 54.97000000 123.82500000 H -1 130.63100000 58.79800000 125.76400000 H -1 125.01300000 62.24200000 121.21900000 Prod -5 1 C -1 124.89945600 62.35954700 122.27618800 C 0 124.22733000 63.71509700 122.63160900 O 0 124.91030800 64.54792000 123.29446100 O 0 123.04211900 63.87432500 122.21612400 H 0 124.26894100 61.52403900 122.60458600 H 0 125.88489200 62.25559100 122.74184800 C -1 129.03081900 55.06647500 123.79518400 C 0 129.60805600 55.83825100 122.64375000 O 0 128.80531300 56.26813800 121.76805200 O 0 130.86750100 55.98817300 122.61647900 H 0 129.35448400 55.53378700 124.73370800 H 0 129.46812900 54.05941900 123.79063400 C -1 130.58076900 59.06921500 124.72956200 C 0 129.11729800 58.97566200 124.27635000 O 0 128.88732500 59.30010200 123.04990100 O 0 128.26637800 58.58699600 125.09591200 H 0 130.97561100 60.08081400 124.57880100 H 0 131.19561900 58.38083800 124.13870400 P 0 128.96759000 57.21644000 116.74534200 P 0 128.03517600 54.57485900 118.00363600 P 0 126.34441700 58.40742300 120.46232800 C -1 130.95180200 55.59599700 116.22199400 O 0 130.01593500 56.52073800 115.66944700 O 0 129.81930000 57.56497700 117.97559300 O 0 128.90141500 55.04534300 119.23090600 O 0 125.95500500 59.85587700 120.59145600 O 0 128.27656600 58.31504500 115.99105600 O 0 128.77548000 53.56393700 117.13685100 O 0 127.73996000 58.15130100 119.86686900 O 0 127.91959900 56.03226100 117.06767000 O 0 126.59267500 54.26675500 118.34498900 O 0 125.29374600 57.35316500 120.23264000 H 0 130.49468200 54.93709300 116.95983000 H 0 131.81080500 56.12297600 116.65788000 Mg -1 129.38436400 56.96783200 119.86779100 O 0 131.31506300 55.67073800 119.91554900 H 0 131.29963100 55.54601800 120.88941400 H 0 130.58437000 55.09337700 119.55810400 O 0 126.80714700 57.99190900 122.28488400 H 0 127.52717200 58.65480700 122.61862600 H 0 127.34758900 57.16396500 122.19058400 O 0 130.60341400 58.32616100 121.07253100 H 0 129.97005800 58.77987000 121.68969700 H 0 130.95604600 57.60070900 121.63804400 H -1 131.28410400 54.98290000 115.41040200 H -1 127.96569800 54.96922300 123.82489500 H -1 130.63121700 58.79787800 125.76392000 H -1 125.01367200 62.24133300 121.21886500 eps=4.0