EXAMPLE OUTPUT FOR 6-31G* UHF OPTIMIZATION OF NO, A GROUND STATE MONORADICAL
MacSpartan ABINITIO program: Release 1.1.7 NO 631G Geometry Optimization <==== This is a geometry optimization UHF/6-31G* <==== UHF is the default for multiplicity >1 Number of basis functions: 30 Number of electrons: 15 Total molecular charge: 0 <==== Molecule is neutral, charge is zero Multiplicity: 2 <==== Doublet = 2 = multiplicity Point group: CIV Number of independent degrees of freedom: 1 Cartesian Coordinates (Angstroms) Atom X Y Z ---- ------------- ------------- ------------- O 1 0.0000000 0.0000000 -0.5288920 N 2 0.0000000 0.0000000 0.6044480 Hessian calculated using X forcefield Eigenvector following minimum search Optimization in cartesian coordinates Optimization Step: 1 Cartesian Coordinates (Angstroms) Atom X Y Z ---- ------------- ------------- ------------- O 1 0.0000000 0.0000000 -0.5288920 N 2 0.0000000 0.0000000 0.6044480 Point Group: CIV Order: 1 NSymop: 1 This system has 1 degrees of freedom Core Guess UHF direct SCF procedure requested Iter Elec. Energy (a.u.) Del E RMS P DIIS Acurcy ---- ------------------- -------- ---------- ----------- Integral/Density Tolerance this cycle is: 0.17E-07 1 -144.129658125 -.14E+03 0.61 0.00E+00 <== Del E should get small Integral/Density Tolerance this cycle is: 0.25E-07 as computation converges 2 -148.783175456 -4.7 0.32 0.30 Integral/Density Tolerance this cycle is: 0.19E-07 3 -151.834957866 -3.1 0.17 0.17 Integral/Density Tolerance this cycle is: 0.13E-07 4 -153.488795637 -1.7 0.88E-01 0.12
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26 -155.395200119 -.71E-10 0.62E-07 0.79E-07 Integral/Density Tolerance this cycle is: 0.12E-10 27 -155.395200119 -.43E-10 0.77E-08 0.29E-07 RMS Density converged to 0.77E-08 in 27 cycles <S**2> = 0.7713 E(HF) = -129.247784519 a.u. Hessian matrix 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 1.256649 0.000000 0.000000 -1.256649 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 -1.256649 0.000000 0.000000 1.256649 Eigenvalues of the Hessian 2.513297 Hessian eigenvectors 0.000000 0.000000 0.707107 0.000000 0.000000 -0.707107 Minimum search. Taking simple RFO step Searching for Lambda that minimizes along all modes Lambda value taken is -0.00020866 Step taken. Stepsize is 0.009111 Predicted change in energy -0.000104 Atom Coordinate Old value Gradient (a.u.) Step New value --------------- ----------- --------------- -------- ----------- O 1 X 0.00000 0.00000 0.00000 0.00000 Y 0.00000 0.00000 0.00000 0.00000 Z -0.52889 -0.01619 0.00341 -0.52548 N 2 X 0.00000 0.00000 0.00000 0.00000 Y 0.00000 0.00000 0.00000 0.00000 Z 0.60445 0.01619 -0.00341 0.60104 RMS Maximum Tolerance Cnvged? --------- --------- --------- ------- Gradient 0.00935 0.01619 0.00030 no Coordinate changes 0.00197 0.00341 0.00030 no
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Atom Coordinate Old value Gradient (a.u.) Step New value --------------- ----------- --------------- -------- ----------- O 1 X 0.00000 0.00000 0.00000 0.00000 Y 0.00000 0.00000 0.00000 0.00000 Z -0.52593 -0.00004 0.00001 -0.52593 N 2 X 0.00000 0.00000 0.00000 0.00000 Y 0.00000 0.00000 0.00000 0.00000 Z 0.60107 0.00004 -0.00001 0.60106 RMS Maximum Tolerance Cnvged? --------- --------- --------- ------- Gradient 0.00006 0.00004 0.00030 yes Coordinate changes 0.00000 0.00001 0.00030 yes ************************************************* ** CONVERGENCE CRITERIA APPARENTLY SATISFIED ** <--- Geometry opt if finished ************************************************* ** Archive file written to unit 12 ** NO 631G Cartesian Coordinates (Angstroms) Atom X Y Z ---- ------------- ------------- ------------- O 1 0.0000000 0.0000000 -0.5259330 N 2 0.0000000 0.0000000 0.6010663 Energy -129.247883 hartrees <--- Final energy in hartrees Interatomic distances (Angstroms) 1 hartree = 627 kcal/mol 1 2 (use AM1 or PM3 to get 1 0.000000 1.126999 Heat of Formation) 2 1.126999 0.000000 Mulliken and electrostatic fit charges and spin densities (electrons) atom Mulliken electro fit spin dens ---- ----------- ----------- ----------- O 1 -0.185320 -0.046039 0.153694 <--- Mulliken and electrostatic N 2 0.185320 0.046039 0.846306 charges, and spin densities; Dipole moments from Mulliken and electrostatic sum of charges = molecular charge fit charges and from wavefunction (debyes) sum of spin dens = molecular spin comp Mulliken electro fit actual ----- ----------- ----------- ----------- X 0.0000 0.0000 0.0000 Y 0.0000 0.0000 0.0000 Z 1.0030 0.2492 0.2105 Total 1.0030 0.2492 0.2105 Time for Ab Initio Engine CPU: 000:00:16.55 Wall: 000:00:20.42 Time for Properties Engine CPU: 000:00:00.46 Wall: 000:00:01.20 Time for NO 631g CPU: 000:00:17.41 Wall: 000:00:22.02