54 lines
2.4 KiB
Plaintext
54 lines
2.4 KiB
Plaintext
Di 5. Mai 17:08:14 CEST 2015
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DSCF STATISTICS OUTPUT :
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integral neglect threshold : 0.67E-11
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integral storage threshold THIZE : 0.10E-04
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integral storage threshold THIME : 5
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-------------------- 1.ITERATION --------------------
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norm of density matrix : 29.8632859344
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total energy : -5679.9235509043
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one-electron energy : -43347.133537923
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two-electron energy : 19864.195374060
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damping factor ttr : 0.3000
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-------------------- 2.ITERATION --------------------
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RMS (maximum over irreps) of difference density =0.114619D-05
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weight factors dlin for linear combination of density matrices :
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0.99999999
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accerr= 2.000 crierr=1000.000 ilam= 0 grange= 0.0 chatol= 0.634
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norm of differential density matrix : 0.410221506403E-03
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norm of simple difference density : 0.410224367929E-03
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norm of density matrix : 29.8632855649
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RMS of optimized differential CAO density matrix =0.573096D-06
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cpu-time elapsed since end of
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last dp1 matrix construction : 0.944 s
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total energy : -5679.9235509825
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one-electron energy : -43347.133564168
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two-electron energy : 19864.195400227
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energy increment : -0.7818E-07
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damping factor ttr : 0.3000
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-------------------- 3.ITERATION --------------------
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RMS (maximum over irreps) of difference density =0.716099D-06
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weight factors dlin for linear combination of density matrices :
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0.99999997 1.6163355
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accerr= 3.050 crierr= 10.000 ilam= 0 grange= 0.0 chatol= 0.464
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norm of differential density matrix : 0.403786384539E-04
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norm of simple difference density : 0.256041078542E-03
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norm of density matrix : 29.8632851494
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RMS of optimized differential CAO density matrix =0.537975D-07
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cpu-time elapsed since end of
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last dp1 matrix construction : 0.916 s
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total energy : -5679.9235510045
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one-electron energy : -43347.133526538
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two-electron energy : 19864.195362575
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energy increment : -0.2198E-07
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damping factor ttr : 0.3500
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