%nprocshared=24 %mem=100GB %chk=dppf_new_bb_m06l #p M06l/genecp nosymm scf(maxcyc=400,XQC) gfinput gfprint pop=full sp scrf(smd,solvent=benzene) dppf new isomer bb 0 1 Fe 2.55394900 2.39568400 -4.21095700 P 4.92344500 4.94951900 -3.86175300 P 0.42927900 0.73424200 -2.04631800 C 4.45186800 3.18288100 -4.00037300 C 0.73055600 1.98642200 -3.34476500 C 1.16579100 1.56081000 -0.55655900 C 0.49479700 2.52654300 0.20950800 H -0.50592500 2.83924200 -0.07315300 C 1.09618400 3.07881700 1.34180900 H 0.55955200 3.82065800 1.92806900 C 2.38226900 2.68562500 1.71974300 H 2.84791700 3.11501700 2.60313300 C 3.06374400 1.73038100 0.96187300 H 4.06145200 1.41194800 1.25288100 C 2.45226700 1.16422900 -0.15825100 H 2.97696700 0.40027200 -0.72608400 C -1.37872500 0.97230300 -1.71888600 C -2.15354700 1.99383900 -2.28886000 H -1.69160400 2.71333200 -2.95805400 C -3.51664400 2.09686700 -1.99912800 H -4.10337600 2.89320900 -2.45026800 C -4.12312000 1.18664200 -1.13184400 H -5.18314900 1.26927700 -0.90668200 C -3.36131200 0.16460000 -0.55893200 H -3.82672000 -0.55110500 0.11390300 C -2.00363600 0.05443600 -0.85759500 H -1.42133600 -0.75203200 -0.41673100 C 1.03582100 3.38526600 -3.22531300 H 1.18238300 3.92314200 -2.29890900 C 1.19063200 3.92014500 -4.53754100 H 1.47304800 4.93581900 -4.77249600 C 0.98449600 2.86789600 -5.47849600 H 1.08035200 2.94798700 -6.55341800 C 0.70610000 1.67640700 -4.74898900 H 0.54453100 0.69237500 -5.17008700 C 4.18404100 2.21907100 -2.96915900 H 4.14969500 2.42166400 -1.90941800 C 3.90571300 0.96472000 -3.58513000 H 3.61133300 0.05586000 -3.07695700 C 3.99276200 1.13547800 -4.99978700 H 3.78598600 0.37854400 -5.74491700 C 4.33014700 2.49559000 -5.25702600 H 4.43720900 2.95529700 -6.23099100 C 6.47292000 4.81027600 -2.85498800 C 7.30653800 3.68363300 -2.93283500 H 7.00571700 2.82771400 -3.53002900 C 8.51745200 3.64356600 -2.23805600 H 9.14599200 2.75913200 -2.30640600 C 8.91720000 4.72737800 -1.45456100 H 9.85772700 4.69338700 -0.91114400 C 8.09845600 5.85677400 -1.37437700 H 8.39882300 6.70621300 -0.76602300 C 6.89144400 5.90002700 -2.07182200 H 6.26109000 6.78229200 -1.99312600 C 3.73578900 5.59529100 -2.59444300 C 2.79315000 6.54334200 -3.01875100 H 2.82162000 6.90056900 -4.04555200 C 1.81811000 7.02852500 -2.14322100 H 1.09040200 7.75637500 -2.49243400 C 1.78592600 6.58108400 -0.82186100 H 1.02851600 6.95369200 -0.13718300 C 2.73939300 5.65994600 -0.37770500 H 2.72196500 5.30853100 0.64829600 C 3.70685200 5.17285200 -1.25539600 H 4.44865500 4.46783400 -0.89343000 Fe P C H 0 6-311+G(d,p) ****