%nproc=8 %Mem=24000MB #p SCRF(SMD,Solvent=acetone) B3LYP/genecp EmpiricalDispersion=GD3 nosymm scf(maxcyc=400,XQC) Title Card Required 0 1 N 0.31867300 0.43803500 0.01795200 C 0.80943000 1.29421100 -1.13329100 H 0.82836500 0.65405900 -2.01545500 H 1.83815300 1.57116000 -0.88598000 C 0.89820700 -0.96130600 -0.05500400 H 0.74848700 -1.42019600 0.92241700 H 1.97229700 -0.83638100 -0.21872500 C 0.60434400 1.09834400 1.35298500 H 0.36980200 2.15648400 1.23306300 H 1.68127900 0.99824800 1.51511700 C -0.20804700 0.51629800 2.50275400 H 0.05243600 -0.52321800 2.72415800 H -0.00000600 1.11008100 3.39997500 H -1.28144800 0.57408700 2.29450400 C -0.06878900 2.51042000 -1.39352600 H -0.07414200 3.21632200 -0.55727100 H 0.32802900 3.03471700 -2.27016400 H -1.10037200 2.21347700 -1.60927400 C 0.24209700 -1.81748200 -1.13030600 H 0.38790700 -1.42018500 -2.13965300 H 0.69220300 -2.81593300 -1.09523000 H -0.83258400 -1.91974200 -0.94631200 H -0.71126000 0.35235300 -0.07245800 I -3.44562900 0.19092600 -0.23581200 -C -H -N -O 6-311++G** **** I 0 S 2 1.00 0.7242000 -2.9731048 0.4653000 3.4827643 S 1 1.00 0.1336000 1.0000000 P 2 1.00 1.2900000 -0.2092377 0.3180000 1.1035347 P 1 1.00 0.1053000 1.0000000 P 1 1.00 0.0308000 1.0000000 D 1 1.00 0.2940000 1.0000000 **** I 0 I-ECP 3 46 f-ul potential 5 0 1.0715702 -0.0747621 1 44.1936028 -30.0811224 2 12.9367609 -75.3722721 2 3.1956412 -22.0563758 2 0.8589806 -1.6979585 s-ul potential 5 0 127.9202670 2.9380036 1 78.6211465 41.2471267 2 36.5146237 287.8680095 2 9.9065681 114.3758506 2 1.9420086 37.6547714 p-ul potential 5 0 13.0035304 2.2222630 1 76.0331404 39.4090831 2 24.1961684 177.4075002 2 6.4053433 77.9889462 2 1.5851786 25.7547641 d-ul potential 5 0 40.4278108 7.0524360 1 28.9084375 33.3041635 2 15.6268936 186.9453875 2 4.1442856 71.9688361 2 0.9377235 9.3630657