%nprocshared=16 %mem=22000MB %NoSave %Chk=chk.chk %rwf=/var/tmp/pbs.719076.pbs/rwf # polar(optrot) CPHF=RdFreq wb97xd scrf=(cpcm,solvent=water) def2tzvpp TETXHB 0 1 C 3.18624700 0.12940200 0.69526300 C -0.73000500 -1.28093000 -1.17267200 C -3.29506800 0.92869800 -0.34385000 C 0.78779800 -0.42547400 0.58117200 C -0.33023600 -0.70381900 1.59906100 C -1.68218400 -0.62339500 0.87706700 C -1.92451900 0.79551800 0.32394100 C -0.78962900 1.03093900 -0.68140900 C 0.55571400 0.98727500 0.03521000 C 1.70665000 1.48407000 -0.82036800 C 0.64693300 -1.48302600 -0.53130300 N 2.95996700 1.18398200 -0.15929500 N 2.06881700 -0.46273300 1.23329900 N 4.34373200 -0.27969000 1.07312900 O -1.72630300 -1.54016200 -0.21322400 O -0.86985000 0.01931000 -1.68704300 O -0.87465000 -2.16165300 -2.20485000 O -0.11026600 -1.97774800 2.16766900 O -1.82715000 1.75835500 1.34792700 O 1.55631400 2.88042600 -0.95216000 O 1.68759200 -1.34893300 -1.46094800 O -4.31651500 0.98426400 0.63817100 H -3.46629800 0.12305900 -1.05513700 H -3.32540000 1.87930500 -0.87731700 H -0.29231600 0.07020600 2.36595700 H -2.47672900 -0.92318300 1.56051600 H -0.91836800 1.98275500 -1.19269100 H 0.50154500 1.66777300 0.88586200 H 1.67922700 1.02249300 -1.80866700 H 0.65437700 -2.47682000 -0.07789300 H 5.07999400 0.28146900 0.66187000 H -0.52138400 -2.01083900 3.03047000 H -2.70327100 1.82388600 1.74145400 H 1.91284100 3.15697700 -1.79541000 H 1.54041500 -1.98062000 -2.16639700 H -4.60331900 0.09644500 0.85028100 H -1.66688200 -1.93055900 -2.69703300 H 2.27650200 -1.30142000 1.74980200 H 3.77786600 1.48173300 -0.66259600 589nm