%chk=testclust_ener_opt_freq.chk %nprocshared=16 %mem=64GB #p freq b3lyp/6-31g(d) nosymm int=superfinegrid scf opt=(Maxstep=5,tight,qst2) scrf=(cpcm,solvent=water,read) iop(7/90=-1) Title Card Required -5 1 C -1 101.84713800 129.46115500 124.07802800 H 0 102.44110100 128.55674100 124.26350200 H 0 102.34855900 130.31666900 124.53639300 C 0 100.40896400 129.26516200 124.61697200 O 0 99.78375800 128.25120800 124.20838500 O 0 99.95713500 130.14418300 125.41743100 C -1 108.38310300 134.10206900 127.34489100 H 0 107.58341200 134.20433100 128.08913700 H 0 109.34103900 134.33716600 127.81823700 C 0 108.12611400 135.08957400 126.18708600 O 0 106.94459300 135.12239100 125.69410900 O 0 109.08590700 135.81831800 125.84706500 C -1 103.71386100 134.85173300 128.04192800 H 0 104.19545500 135.82455200 127.86842500 H 0 104.23355800 134.12079100 127.41336100 C 0 102.24451800 134.97156300 127.59880800 O 0 101.34560100 135.07188500 128.45811100 O 0 102.09411900 135.00343000 126.32510900 O 0 105.19706900 130.89697200 122.66847600 P 0 106.05621600 132.00992500 123.23039300 O 0 105.24577400 133.29334700 123.61807700 O 0 107.15253200 131.64202700 124.21467700 O 0 106.94320400 132.55189100 121.78832700 P 0 107.36338200 134.03626300 121.40875200 O 0 107.50568000 134.91780900 122.66542300 O 0 108.49802200 134.04669400 120.42544000 O 0 105.99418700 134.58668300 120.60524800 P 0 105.03514600 135.88993300 120.84579600 O 0 105.01637500 136.24890500 122.33465500 O 0 103.74953600 135.69411200 120.10809900 O 0 105.85047600 137.07652800 120.03505900 C -1 107.09994900 137.51409800 120.56599200 H 0 107.71464400 136.67574200 120.89877300 H 0 106.95228400 138.18611600 121.41857400 Mg -1 105.82941600 135.15894700 123.86685500 O 0 101.76286900 131.87703500 126.65233400 H 0 101.11040700 131.33541100 126.13936300 H 0 101.75964400 132.76082700 126.24445000 O 0 104.44251500 135.93078000 125.25854200 H 0 105.04210600 135.74257100 126.00302000 H 0 103.56060300 135.52117600 125.53077000 O 0 108.49230500 137.39072300 123.64090100 H 0 108.70380000 136.92106200 124.48374300 H 0 108.22070800 136.62882700 123.09040500 H -1 103.91739400 134.60731500 129.06359600 H -1 108.39341200 133.07304300 127.05167500 H -1 107.64528500 138.02260700 119.79861200 H -1 101.81595700 129.59603300 123.01701000 Title Card Required -5 1 C -1 101.84714400 129.46104700 124.07802500 H 0 101.92497800 128.38419500 124.26355000 H 0 102.74668400 129.98712800 124.42765300 C 0 100.55075900 129.95516700 124.68790700 O 0 99.54274200 129.25723700 124.75332400 O 0 100.52388100 131.20596900 125.13841900 C -1 108.38309600 134.10206500 127.34489100 H 0 107.52285900 134.22312600 128.01304100 H 0 109.30441800 134.30519200 127.90043800 C 0 108.26904900 135.08918600 126.16156500 O 0 107.10895300 135.28303200 125.66199500 O 0 109.33073000 135.65213400 125.80451700 C -1 103.71389600 134.85181700 128.04192700 H 0 104.22676300 135.80495200 127.85116800 H 0 104.21139600 134.08544000 127.43035600 C 0 102.26844900 135.00102700 127.56635100 O 0 101.31461500 134.98648100 128.37112900 O 0 102.17710000 135.15612800 126.28857700 O 0 104.44839000 130.95474600 124.31139700 P 0 104.39312100 132.29460000 125.03243400 O 0 104.83743400 133.49887200 124.14788900 O 0 104.95218600 132.31820800 126.45338800 O 0 107.40777000 132.52341000 121.26131900 P 0 107.51194600 134.03387700 121.30046400 O 0 107.43792500 134.66301500 122.73688000 O 0 108.59207600 134.68244600 120.44542600 O 0 105.99778600 134.54800100 120.59098900 P 0 105.06985100 135.83993000 120.82622900 O 0 105.03262700 136.21422300 122.32096700 O 0 103.76319900 135.67364800 120.10404700 O 0 105.85421400 137.06485000 120.02807900 C -1 107.09994600 137.51409700 120.56599100 H 0 107.72301400 136.67892100 120.88782500 H 0 106.93709200 138.19861700 121.40772000 Mg -1 105.82941500 135.15894600 123.86685500 O 0 102.70603300 132.60335400 125.17781100 H 0 101.42855700 131.68125000 125.10218700 H 0 102.55037600 133.51449100 125.53179700 O 0 104.64222200 136.24290800 125.33291800 H 0 105.28207600 135.95153300 126.01117900 H 0 103.78952000 135.78131900 125.56971300 O 0 108.92236900 136.97680600 123.38286100 H 0 109.08034000 136.61282700 124.28461000 H 0 108.45663200 136.21010300 122.97599100 H -1 103.91736000 134.60726000 129.06359000 H -1 108.39342000 133.07304300 127.05167400 H -1 107.64528700 138.02260700 119.79861300 H -1 101.81595000 129.59611700 123.01702100 eps=4.0