54 lines
2.4 KiB
Plaintext
54 lines
2.4 KiB
Plaintext
Mo 4. Mai 14:17:18 CEST 2015
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DSCF STATISTICS OUTPUT :
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integral neglect threshold : 0.19E-09
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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 : 9.85158757736
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total energy : -3172.7453592742
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one-electron energy : -5044.6265137338
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two-electron energy : 1552.7072210149
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damping factor ttr : 0.7000
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-------------------- 2.ITERATION --------------------
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RMS (maximum over irreps) of difference density =0.186541D-05
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weight factors dlin for linear combination of density matrices :
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1.0000007
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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 : 0.216023307762E-03
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norm of simple difference density : 0.216131340462E-03
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norm of density matrix : 9.85159437909
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RMS of optimized differential CAO density matrix =0.809242D-06
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cpu-time elapsed since end of
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last dp1 matrix construction : 0.624 s
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total energy : -3172.7453592958
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one-electron energy : -5044.6267883281
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two-electron energy : 1552.7074955876
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energy increment : -0.2162E-07
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damping factor ttr : 0.7000
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-------------------- 3.ITERATION --------------------
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RMS (maximum over irreps) of difference density =0.705453D-06
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weight factors dlin for linear combination of density matrices :
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1.0000003 1.0009722
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accerr= 2.403 crierr= 10.000 ilam= 0 grange= 0.0 chatol= 0.546
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norm of differential density matrix : 0.805850956199E-04
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norm of simple difference density : 0.806699679744E-04
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norm of density matrix : 9.85159069021
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RMS of optimized differential CAO density matrix =0.306400D-06
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cpu-time elapsed since end of
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last dp1 matrix construction : 0.516 s
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total energy : -3172.7458467066
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one-electron energy : -5044.6267443517
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two-electron energy : 1552.7069642004
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energy increment : -0.1058E-07
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damping factor ttr : 0.7500
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