The QUILD output has been drastically reduced (e.g. without the repetitive output of the Create runs in ADF), and at the same time more detail is given. At each optimization step, the progress of the optimization is reported:
Geometry Optimization Progress ------------------------------------------------------- Item Value Crit Convgd ------------------------------------------------------- Gradient Max 0.052637 0.000100 NO Gradient RMS 0.011095 0.000100 NO Step Max 0.000000 0.000100 YES Step RMS 0.000000 0.000100 YES del(Energy) -168.585008 0.000010 NO # neg. Hesseig. 0 0 YES -------------------------------------------------------
and the components of the multi-level energy expression are explicitly mentioned:
Energy terms for job 1 jobsign: 1 (MOPAC job, SCF energy) ---------------------------------------------------------------------------------------- Pauli Repulsion: 0.000000000000 0.0000 0.00 0.00 Electrostatic Interactions: 0.000000000000 0.0000 0.00 0.00 Orbital Interactions: 0.000000000000 0.0000 0.00 0.00 Region Bonding Energy: -272.352918801950 -7411.1000 -170904.05 -715062.49 Energy terms for job 2 jobsign: 1 (ADF job, SCF energy) ---------------------------------------------------------------------------------------- Pauli Repulsion: 65.846536707515 1791.7754 41319.33 172880.06 Electrostatic Interactions: -5.166530552507 -140.5884 -3242.05 -13564.72 Orbital Interactions: -66.098012956421 -1798.6184 -41477.13 -173540.31 Region Bonding Energy: -5.418006801413 -147.4315 -3399.85 -14224.97 Energy terms for job 3 jobsign: -1 (MOPAC job, SCF energy) ---------------------------------------------------------------------------------------- Pauli Repulsion: 0.000000000000 0.0000 0.00 0.00 Electrostatic Interactions: 0.000000000000 0.0000 0.00 0.00 Orbital Interactions: 0.000000000000 0.0000 0.00 0.00 Region Bonding Energy: -109.185918021950 -2971.1000 -68515.21 -286667.59 ---------------------------------------------------------------------------------------- Total (multi-level) QUILD energy ---------------------------------------------------------------------------------------- Quild Bonding Energy: -168.585007581413 -4587.4315 -105788.70 -442619.87 ========================================================================================
