%chk=PC2_singlet.chk %Mem=24000MB %NProc=24 #p M06/6-31+G(d,p) scrf=(cpcm,solvent=acetonitrile) opt freq SCF=(XQC) coments 0 1 C -4.87274000 -1.87133100 2.10664300 C -3.54946100 -2.22871900 2.40430400 C -2.47520400 -1.62340100 1.76137300 C -2.75929100 -0.66224600 0.79686600 C -4.08025200 -0.26612500 0.50797600 C -5.14512000 -0.88279200 1.16804300 H -5.69061400 -2.36408500 2.62601500 H -3.35282900 -2.99182000 3.15416500 H -1.45453100 -1.89537000 2.01923700 H -6.17030800 -0.58755400 0.95384400 C -2.63633700 0.99342400 -0.75558900 C -2.21246000 1.90234200 -1.71937400 C -3.18535700 2.65435600 -2.36873800 C -4.54767400 2.49193500 -2.07680900 C -4.96351900 1.55617900 -1.13684800 C -4.00156900 0.79347800 -0.47111100 H -1.16230800 2.02370400 -1.97380900 H -2.87725200 3.37889800 -3.11933900 H -5.28389500 3.09601600 -2.60076300 H -6.02147100 1.41264500 -0.92656000 N -1.87859800 0.10619800 0.02252300 C -0.48166000 -0.00883800 0.00573900 C 0.12536700 -1.21342600 -0.40584900 C 0.32329500 1.08328900 0.39425900 C 1.52878500 -1.30688100 -0.44978900 C 1.72334600 0.95257100 0.37705100 C 2.32806500 -0.23111300 -0.05755000 C 4.52301500 -0.86151800 0.92981200 C 4.55918700 0.27696300 -1.03756200 C 4.12845000 -1.52494600 2.08695100 C 5.87588500 -0.60537100 0.62484000 C 4.20900000 0.92811400 -2.21595100 C 5.89881100 0.11900900 -0.62691600 C 5.13521000 -1.94908300 2.94922400 H 3.07896900 -1.70193100 2.31506600 C 6.86662600 -1.04360000 1.50564700 C 5.24587100 1.43903300 -2.99075500 H 3.17075200 1.02588500 -2.52751900 C 6.92106200 0.63546100 -1.42577400 C 6.48806200 -1.71503400 2.66265800 H 4.86438100 -2.47147200 3.86331500 H 7.91699500 -0.85808600 1.29061500 C 6.58598000 1.29615300 -2.60214000 H 5.00957700 1.95493100 -3.91805500 H 7.96223700 0.52267900 -1.13059100 H 7.24847300 -2.06083100 3.35810800 H 7.37097500 1.70551800 -3.23276200 N 3.72795100 -0.33524600 -0.09396600 C -0.74349800 -3.52355700 -0.07876900 C -1.66489000 -2.29716500 -1.76184100 C 0.01470800 -3.97429000 0.99693500 C -1.83870700 -4.25515200 -0.57842000 C -1.91843000 -1.34817600 -2.74464200 C -2.42544600 -3.47593200 -1.64534200 C -0.34161300 -5.19311900 1.56661700 H 0.84564400 -3.39905900 1.40107600 C -2.17636100 -5.47622600 0.00615600 C -3.00795300 -1.56599700 -3.58105400 H -1.29397100 -0.46646100 -2.86305300 C -3.50991200 -3.68104300 -2.50045500 C -1.42230700 -5.93982800 1.07754900 H 0.23313500 -5.56939600 2.40908700 H -3.02375000 -6.04812100 -0.36638400 C -3.80326600 -2.71416800 -3.45578900 H -3.23972600 -0.83153100 -4.34930900 H -4.11107400 -4.58452900 -2.42137400 H -1.67275600 -6.88827500 1.54559200 H -4.64808900 -2.85568200 -4.12492800 C -0.15174300 3.50485500 0.08812800 C -1.24139000 2.44459400 1.78447200 C 0.65176100 3.82311200 -1.00159000 C -1.10141600 4.40799600 0.60321200 C -1.64141700 1.54966400 2.76944300 C -1.79311500 3.73545600 1.67941700 C 0.49216100 5.08307200 -1.57084200 H 1.36854000 3.11834800 -1.41777600 C -1.24271200 5.66750500 0.01955300 C -2.66825800 1.94710200 3.61950400 H -1.17430200 0.57437100 2.87917400 C -2.81591200 4.11985800 2.54808800 C -0.44164100 5.99866500 -1.06682300 H 1.10621500 5.35765100 -2.42473400 H -1.97765100 6.37196300 0.40359800 C -3.25815300 3.21413000 3.50581700 H -3.01192900 1.26015800 4.38982700 H -3.25537500 5.11265000 2.47725000 H -0.54101300 6.97460300 -1.53476100 H -4.05842900 3.49494800 4.18564800 N -0.24128800 2.29581600 0.80864300 N -0.64113500 -2.31756300 -0.80043100 C 2.56097600 1.99627400 0.87893600 N 3.26934500 2.81974100 1.29307700 C 2.16098100 -2.47956700 -0.96719800 N 2.68921700 -3.42415000 -1.39128200 --Link1-- %chk=PC2_singlet.chk %Mem=24000MB %NProc=24 #p M06/6-311++G(3d,2p) scrf=(cpcm,solvent=acetonitrile) guess=read geom=allcheck SCF=(XQC) gfprint gfinput --Link1-- %chk=PC2_singlet.chk %Mem=24000MB %NProc=24 #p M062X/6-311++G(3d,2p) scrf=(cpcm,solvent=acetonitrile) guess=read geom=allcheck SCF=(XQC) gfprint gfinput --Link1-- %chk=PC2_singlet.chk %Mem=24000MB %NProc=24 #p PBE1PBE/6-311++G(3d,2p) scrf=(cpcm,solvent=acetonitrile) EmpiricalDispersion=GD3BJ guess=read geom=allcheck SCF=(XQC) gfprint gfinput