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>>>>> Welcome to the MolDS world at 2013/2/12(Thu.) 4:53:38 <<<<<
********** START: Parse input **********
Total number of atoms: 5
Total number of valence AOs: 8
Total number of valence electrons: 8
| i-th | atom type | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] |
Atom coordinates: 0 C 1.223387e+00 1.549823e+00 0.000000e+00 6.473887e-01 8.201308e-01 0.000000e+00
Atom coordinates: 1 H 1.897367e+00 -3.565521e-01 1.889726e-01 1.004043e+00 -1.886792e-01 1.000000e-01
Atom coordinates: 2 H 1.897401e+00 2.502997e+00 1.650962e+00 1.004062e+00 1.324529e+00 8.736515e-01
Atom coordinates: 3 H 1.897401e+00 2.502997e+00 -1.650962e+00 1.004062e+00 1.324529e+00 -8.736515e-01
Atom coordinates: 4 H -7.986196e-01 1.549847e+00 0.000000e+00 -4.226113e-01 8.201439e-01 0.000000e+00
| x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] |
Center of Mass: 1.223387e+00 1.549823e+00 1.187306e-02 6.473887e-01 8.201307e-01 6.282952e-03
| x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] |
Center of Core: 1.223387e+00 1.549823e+00 1.186984e-02 6.473887e-01 8.201307e-01 6.281250e-03
SCF conditions:
Max iterations: 50
RMS density: 1.000000e-06
Damping threshold: 1.000000e+00
Damping weight: 0.000000e+00
DIIS number of error vectors: 5
DIIS starting error: 1.000000e-01
DIIS ending error: 2.000000e-08
van der Waals (vdW) correction: no
Memory conditions:
Heap limit: 2.560000e+02[MB]
Input terms:
theory | indo | theory_end | scf | max_iter | 50 | rms_density | 0.000001 | damping_thresh | 1.0 |
damping_weight | 0.0 | diis_num_error_vect | 5 | diis_start_error | 0.1 | diis_end_error | 0.00000002 | scf_end | geometry |
c | 0.64738871 | 0.82013076 | 0.00000000 | h | 1.00404313 | -0.18867924 | 0.10000000 | h | 1.00406155 |
1.32452895 | 0.87365150 | h | 1.00406155 | 1.32452895 | -0.87365150 | h | -0.42261129 | 0.82014394 | 0.00000000i |
geometry_end |
********** DONE: Parse input ***********
********** START: INDO-SCF **********
| RMS density | DIIS error | DIIS on/off | damping on/off |
SCF iter 0 5.000000e-01 0.000000e+00
SCF iter 1 9.764157e-03 0.000000e+00
SCF iter 2 2.644631e-03 3.124740e-02
SCF iter 3 7.254343e-04 8.303475e-03
SCF iter 4 2.011934e-04 2.237505e-03
SCF iter 5 5.646887e-05 6.096964e-04
SCF iter 6 2.028075e-08 1.677718e-04 on
INDO-SCF met convergence criterion(^^b
| i-th | occ/unocc | e[a.u.] | e[eV] |
Energy of MO: 0 occ -1.308738e+00 -3.561287e+01
Energy of MO: 1 occ -7.365978e-01 -2.004401e+01
Energy of MO: 2 occ -7.238041e-01 -1.969587e+01
Energy of MO: 3 occ -7.093676e-01 -1.930303e+01
Energy of MO: 4 unocc 3.000832e-01 8.165744e+00
Energy of MO: 5 unocc 3.365289e-01 9.157490e+00
Energy of MO: 6 unocc 3.454605e-01 9.400534e+00
Energy of MO: 7 unocc 3.533563e-01 9.615391e+00
| [a.u.] | [eV] |
Electronic energy(SCF): -9.850199e+00 -2.680397e+02
Note that this electronic energy includes core-repulsions.
| [a.u.] | [eV] |
Core repulsion energy: 9.720725e+00 2.645165e+02
| x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] |
Total Dipole moment(SCF): 3.743672e-03 -8.689442e-03 -8.942901e-02 8.992814e-02 9.515467e-03 -2.208636e-02 -2.273059e-01 2.285746e-01
| x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] |
Electronic Dipole moment(SCF): 3.743578e-03 -8.689028e-03 -1.834429e-01 1.836867e-01 9.515228e-03 -2.208531e-02 -4.662654e-01 4.668851e-01
| x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] |
Core Dipole moment: 9.401387e-08 -4.136610e-07 9.401387e-02 9.401387e-02 2.389595e-07 -1.051422e-06 2.389595e-01 2.389595e-01
| k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]|
Mulliken charge(SCF): 0 0 C 4.000000e+00 3.323534e-02
Mulliken charge(SCF): 0 1 H 1.000000e+00 -8.356765e-03
Mulliken charge(SCF): 0 2 H 1.000000e+00 -1.103525e-02
Mulliken charge(SCF): 0 3 H 1.000000e+00 -5.403399e-03
Mulliken charge(SCF): 0 4 H 1.000000e+00 -8.439929e-03
Elapsed time(omp) for the SCF = 0.021558[s].
********** DONE: INDO-SCF **********
Summary for memory usage:
Max Heap: 0.013136[MB].
Current Heap(Leaked): 0.000000[MB].
>>>>> The MolDS finished normally! <<<<<
>>>>> CPU time: 0.02[s]. <<<<<
>>>>> Elapsed time: 0[s]. <<<<<
>>>>> Elapsed time(OMP): 0.024996[s]. <<<<<
>>>>> See you. <<<<<
|
