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Version du 5 juin 2012 à 16:32

:::::::::::::: nh3.inp :::::::::::::: $contrl maxit=200 scftyp=rhf runtyp=ENERGY DFTTYP=B3LYP ICHARG=0 $end $SYSTEM TIMLIM=600000 MEMORY=100000000 $END $BASIS GBASIS=N31 NGAUSS=6 NDFUNC=1 $END $BLW NBLOCK=1 ITER=50 $END $DATA BLW-ED Analysis C1 1 N 7.0 0.000000 0.000000 0.728869 H 1.0 0.000000 0.951707 1.095972 H 1.0 0.824202 -0.475853 1.095972 H 1.0 -0.824202 -0.475853 1.095972 $END $BLWDAT 10 21 1 1 21 $END ORBITALS FROM .blw FILE for this block 0.99270285D+00 0.34632386D-01 0.68383712D-09 0.38635831D-08 0.12681481D-02 0.38417403D-02 -0.67046830D-09 0.42685492D-08 -0.35413796D-03 -0.81862547D-02 -0.81862560D-02 -0.82226057D-02 0.84895437D-10 -0.64232839D-10 0.73610684D-09 0.24461476D-03 -0.37016262D-03 0.24461738D-03 -0.37015713D-03 0.24461736D-03 -0.37015802D-03 -0.19953359D+00 0.41686085D+00 -0.12911911D-06 0.40155335D-08 0.10889041D+00 0.42829331D+00 0.10604219D-05 0.23601171D-05 0.54852774D-01 0.79086487D-02 0.79087626D-02 -0.76248656D-02 -0.13250165D-06 0.10292701D-06 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0.62631284D-01 0.61693264D-01 0.62634726D-01 0.61693595D-01 0.62636518D-01 :::::::::::::: bh3.inp :::::::::::::: $contrl maxit=200 scftyp=rhf runtyp=ENERGY DFTTYP=B3LYP ICHARG=0 $end $SYSTEM TIMLIM=600000 MEMORY=100000000 $END $BASIS GBASIS=N31 NGAUSS=6 NDFUNC=1 $END $BLW NBLOCK=1 ITER=50 $END $DATA BLW-ED Analysis C1 1 B 5.0 0.000000 0.000000 -0.934793 H 1.0 0.000000 -1.170908 -1.238679 H 1.0 -1.014036 0.585454 -1.238679 H 1.0 1.014036 0.585454 -1.238679 $END $BLWDAT 8 21 1 1 21 $END ORBITALS FROM .blw FILE for this block 0.99274624D+00 0.54532924D-01 0.23253429D-08 -0.93372819D-08 0.90214350D-03 -0.17799189D-01 -0.31692722D-08 -0.22735702D-07 0.77669621D-03 -0.94250709D-02 -0.94250624D-02 -0.98990650D-02 -0.45810056D-09 0.37015778D-09 0.28130370D-08 -0.71826042D-03 0.32866454D-02 -0.71825609D-03 0.32866756D-02 -0.71825689D-03 0.32866799D-02 -0.19612979D+00 0.32401753D+00 0.37236593D-06 -0.14396839D-05 -0.51335457D-01 0.29253228D+00 -0.26575734D-05 -0.63218621D-05 0.11906866D-02 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$SYSTEM TIMLIM=600000 MEMORY=100000000 $END $BASIS GBASIS=N31 NGAUSS=6 NDFUNC=1 $END $BLW NBLOCK=2 ITER=50 $END $DATA BLW-ED Analysis C1 1 N 7.0 0.000000 0.000000 0.728869 H 1.0 0.000000 0.951707 1.095972 H 1.0 0.824202 -0.475853 1.095972 H 1.0 -0.824202 -0.475853 1.095972 B 5.0 0.000000 0.000000 -0.934793 H 1.0 0.000000 -1.170908 -1.238679 H 1.0 -1.014036 0.585454 -1.238679 H 1.0 1.014036 0.585454 -1.238679 $END $BLWDAT 10 21 1 1 21 8 21 1 22 42 0.99270285D+00 0.34632380D-01 0.68107265D-09 0.38668264D-08 0.12681477D-02 0.38417360D-02 -0.66865030D-09 0.42666765D-08 -0.35413817D-03 -0.81862521D-02 -0.81862534D-02 -0.82226034D-02 0.84767645D-10 -0.64238892D-10 0.73608322D-09 0.24461463D-03 -0.37016188D-03 0.24461724D-03 -0.37015640D-03 0.24461722D-03 -0.37015729D-03 -0.19953360D+00 0.41686090D+00 -0.12915796D-06 0.41292005D-08 0.10889043D+00 0.42829332D+00 0.10604036D-05 0.23602156D-05 0.54852782D-01 0.79086381D-02 0.79087520D-02 -0.76248710D-02 -0.13250978D-06 0.10292422D-06 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FDIFF=.FALSE. $END $SYSTEM TIMLIM=600000 MEMORY=100000000 $END $guess guess=huckel $end $BASIS GBASIS=N31 NGAUSS=6 NDFUNC=1 $END $BLW NBLOCK=1 ITER=50 SCFCOV=DIIS COSGRD=.FALSE. $END $DATA BLW-ED Analysis C1 1 N 7.0 0.000000 0.000000 0.728869 H 1.0 0.000000 0.951707 1.095972 H 1.0 0.824202 -0.475853 1.095972 H 1.0 -0.824202 -0.475853 1.095972 B 5.0 0.000000 0.000000 -0.934793 H 1.0 0.000000 -1.170908 -1.238679 H 1.0 -1.014036 0.585454 -1.238679 H 1.0 1.014036 0.585454 -1.238679 $END $BLWDAT 18 42 1 1 42 0.99267475D+00 0.34862712D-01 0.35930652D-09 0.38872528D-07 0.83980883D-03 0.42649617D-02 -0.85155302D-09 -0.26459233D-07 -0.24998307D-03 -0.83920096D-02 -0.83920071D-02 -0.83693717D-02 0.45868002D-10 0.11307039D-09 0.64689552D-08 0.26654424D-03 -0.44307869D-03 0.26655116D-03 -0.44310531D-03 0.26655112D-03 -0.44310586D-03 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 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