TITLE CH3CHO ANGSTROM ATOMS O 8 0.000 0.000 0.000 LIBRARY O8S6P3D END C1 6 1.218 0.000 0.000 LIBRARY C8S6P3D END C2 6 2.077 1.236 0.000 LIBRARY C8S6P3D END H1 1 1.780 -0.971 0.000 LIBRARY H6S3P END H2 1 2.738 1.222 0.882 LIBRARY H6S3P END H3 1 2.738 1.222 -0.882 LIBRARY H6S3P END H4 1 1.462 2.143 0.000 LIBRARY H6S3P END END DFT KOHNSHAM EM LEGENDRE VFOCK OFF MOBASIS OFF functional QUAD 1 END SHIELD PRINT TENSORS START FINISH