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updates tests
This commit is contained in:
Niri Govind
parent
2d2895b7d5
commit
ab39320eab
2 changed files with 319 additions and 150 deletions
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@ -16,17 +16,19 @@ basis
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H library 6-31g*
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end
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occup 6 0 # single determinant (core-hole)
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1.0
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2.0
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2.0
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2.0
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2.0
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0.0
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occup # single determinant (core-hole)
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6 6
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1.0 0.0
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1.0 1.0
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1.0 1.0
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1.0 1.0
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1.0 1.0
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0.0 0.0
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end
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dft
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odft
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mult 1
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xc beckehandh
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vectors output core-hole.movecs
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end
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task dft
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@ -21,18 +21,20 @@ basis
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H library 6-31g*
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end
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occup 6 0 # single determinant (core-hole)
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1.0
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2.0
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2.0
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2.0
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2.0
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0.0
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occup # single determinant (core-hole)
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6 6
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1.0 0.0
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1.0 1.0
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1.0 1.0
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1.0 1.0
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1.0 1.0
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0.0 0.0
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end
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dft
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odft
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mult 1
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xc beckehandh
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vectors output core-hole.movecs
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end
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task dft
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================================================================================
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@ -50,7 +52,7 @@ task dft
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Pacific Northwest National Laboratory
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Richland, WA 99352
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Copyright (c) 1994-2010
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Copyright (c) 1994-2012
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Pacific Northwest National Laboratory
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Battelle Memorial Institute
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@ -77,13 +79,13 @@ task dft
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hostname = orion
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program = ../../../bin/LINUX64/nwchem
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date = Mon Jun 4 14:28:03 2012
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date = Wed Mar 6 14:26:24 2013
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compiled = Mon_Jun_04_12:06:48_2012
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source = /home/niri/nwchem/nwchem-trunk
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compiled = Wed_Mar_06_14:22:30_2013
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source = /home/niri/nwchem/nwchem-dev
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nwchem branch = Development
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nwchem revision = 22009:22552M
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ga revision = 9973
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nwchem revision = 23633
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ga revision = 10143
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input = h2o_core_hole.nw
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prefix = h2o_core_hole.
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data base = ./h2o_core_hole.db
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@ -210,7 +212,7 @@ task dft
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library name resolved from: environment
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library file name is: </home/niri/nwchem/nwchem-trunk/src/basis/libraries/>
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library file name is: </home/niri/nwchem/nwchem-dev/src/basis/libraries/>
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Basis "ao basis" -> "" (cartesian)
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-----
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@ -269,7 +271,7 @@ task dft
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General Information
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-------------------
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SCF calculation type: DFT
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Wavefunction type: closed shell.
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Wavefunction type: spin polarized.
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No. of atoms : 3
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No. of electrons : 10
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Alpha electrons : 5
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@ -343,8 +345,22 @@ task dft
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LUMO = 0.114886
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Symmetry analysis of molecular orbitals - initial
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-------------------------------------------------
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Symmetry analysis of molecular orbitals - initial alpha
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-------------------------------------------------------
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Numbering of irreducible representations:
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1 a1 2 a2 3 b1 4 b2
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Orbital symmetries:
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1 a1 2 a1 3 b1 4 a1 5 b2
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6 a1 7 b1 8 b1 9 a1 10 b2
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11 a1 12 b1 13 a1 14 a1 15 a2
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Symmetry analysis of molecular orbitals - initial beta
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------------------------------------------------------
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Numbering of irreducible representations:
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@ -364,7 +380,7 @@ task dft
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Integral file = ./h2o_core_hole.aoints.0
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Record size in doubles = 65536 No. of integs per rec = 43688
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Max. records in memory = 2 Max. records in file = 10692
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Max. records in memory = 2 Max. records in file = 6892
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No. of bits per label = 8 No. of bits per value = 64
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@ -373,51 +389,65 @@ File balance: exchanges= 0 moved= 0 time= 0.0
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Grid_pts file = ./h2o_core_hole.gridpts.0
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Record size in doubles = 12289 No. of grid_pts per rec = 3070
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Max. records in memory = 5 Max. recs in file = 57026
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Max. records in memory = 5 Max. recs in file = 36761
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Memory utilization after 1st SCF pass:
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Heap Space remaining (MW): 32.57 32573889
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Stack Space remaining (MW): 32.77 32767784
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Heap Space remaining (MW): 32.57 32573877
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Stack Space remaining (MW): 32.77 32767718
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convergence iter energy DeltaE RMS-Dens Diis-err time
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---------------- ----- ----------------- --------- --------- --------- ------
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d= 0,ls=0.0,diis 1 -75.8891635213 -8.51D+01 5.99D-02 4.03D-01 0.1
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Grid integrated density: 9.000001324872
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d= 0,ls=0.0,diis 1 -75.8891634869 -8.51D+01 1.46D-02 1.01D-01 0.1
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5.41D-02 1.01D-01
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Grid integrated density: 9.000001208857
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Requested integration accuracy: 0.10E-05
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d= 0,ls=0.0,diis 2 -54.4402314906 2.14D+01 1.98D-02 1.12D+01 0.1
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Grid integrated density: 9.000001414034
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d= 0,ls=0.0,diis 2 -55.1949318908 2.07D+01 9.64D-03 3.82D+00 0.2
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9.18D-03 2.42D+00
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Grid integrated density: 9.000001299377
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Requested integration accuracy: 0.10E-05
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d= 0,ls=0.0,diis 3 -54.8773935896 -4.37D-01 1.47D-02 5.97D+00 0.1
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Grid integrated density: 9.000001498274
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d= 0,ls=0.0,diis 3 -55.6131623545 -4.18D-01 5.61D-03 2.24D+00 0.2
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4.35D-03 1.30D+00
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Grid integrated density: 9.000001352198
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Requested integration accuracy: 0.10E-05
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d= 0,ls=0.0,diis 4 -55.1146304172 -2.37D-01 2.28D-02 2.93D+00 0.1
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Grid integrated density: 9.000001672802
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d= 0,ls=0.0,diis 4 -55.7871484585 -1.74D-01 1.16D-02 1.42D+00 0.2
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8.65D-03 8.43D-01
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Grid integrated density: 9.000001496134
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Requested integration accuracy: 0.10E-05
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d= 0,ls=0.0,diis 5 -55.3179619514 -2.03D-01 1.35D-02 3.42D-01 0.2
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Grid integrated density: 9.000001792301
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d= 0,ls=0.0,diis 5 -56.0265787294 -2.39D-01 1.35D-02 3.58D-01 0.2
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9.22D-03 2.11D-01
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Grid integrated density: 9.000001693342
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Requested integration accuracy: 0.10E-05
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d= 0,ls=0.0,diis 6 -55.3448574198 -2.69D-02 1.38D-03 2.99D-03 0.2
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Grid integrated density: 9.000001780440
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d= 0,ls=0.0,diis 6 -56.1080172647 -8.14D-02 1.04D-03 1.59D-03 0.2
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7.58D-04 1.16D-03
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Grid integrated density: 9.000001677550
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Requested integration accuracy: 0.10E-05
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d= 0,ls=0.0,diis 7 -55.3450967667 -2.39D-04 1.82D-04 7.02D-05 0.2
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Grid integrated density: 9.000001782140
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Resetting Diis
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d= 0,ls=0.0,diis 7 -56.1084366548 -4.19D-04 1.78D-04 3.96D-05 0.2
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9.29D-05 1.77D-05
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Grid integrated density: 9.000001776155
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Requested integration accuracy: 0.10E-05
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d= 0,ls=0.0,diis 8 -55.3451023511 -5.58D-06 2.64D-06 4.95D-09 0.2
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Grid integrated density: 9.000001782139
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d= 0,ls=0.0,diis 8 -56.1084452554 -8.60D-06 3.75D-05 1.31D-06 0.3
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4.18D-05 1.14D-06
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Grid integrated density: 9.000001775407
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Requested integration accuracy: 0.10E-05
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d= 0,ls=0.0,diis 9 -55.3451023518 -6.86D-10 3.42D-07 1.63D-10 0.2
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d= 0,ls=0.0,diis 9 -56.1084453964 -1.41D-07 1.96D-05 7.30D-07 0.3
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1.72D-05 5.85D-07
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Grid integrated density: 9.000001775793
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Requested integration accuracy: 0.10E-05
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d= 0,ls=0.0,diis 10 -56.1084456232 -2.27D-07 1.73D-06 1.74D-09 0.3
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3.12D-06 8.78D-09
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Total DFT energy = -55.345102351821
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One electron energy = -95.317544068168
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Coulomb energy = 37.235363117370
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Exchange-Corr. energy = -6.460119841221
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Total DFT energy = -56.108445623172
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One electron energy = -95.295074957405
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Coulomb energy = 37.219997994963
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Exchange-Corr. energy = -7.230567100928
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Nuclear repulsion energy = 9.197198440198
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Numeric. integr. density = 9.000001782139
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Numeric. integr. density = 9.000001775793
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Total iterative time = 0.1s
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Total iterative time = 0.2s
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@ -426,129 +456,266 @@ File balance: exchanges= 0 moved= 0 time= 0.0
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irrep alpha beta
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-------- -------- --------
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a1 2.5 2.5
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a1 3.0 2.0
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a2 0.0 0.0
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b1 1.0 1.0
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b2 1.0 1.0
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DFT Final Molecular Orbital Analysis
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------------------------------------
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DFT Final Alpha Molecular Orbital Analysis
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------------------------------------------
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Vector 1 Occ=1.000000D+00 E=-2.158382D+01 Symmetry=a1
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MO Center= -2.1D-18, -8.1D-21, 1.2D-01, r^2= 1.4D-02
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Vector 1 Occ=1.000000D+00 E=-2.302318D+01 Symmetry=a1
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MO Center= 5.7D-19, -1.0D-20, 1.2D-01, r^2= 1.4D-02
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Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
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----- ------------ --------------- ----- ------------ ---------------
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1 1.002173 1 O s
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1 1.007048 1 O s
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Vector 2 Occ=2.000000D+00 E=-1.725827D+00 Symmetry=a1
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MO Center= -3.5D-18, 4.6D-35, -5.4D-02, r^2= 4.2D-01
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Vector 2 Occ=1.000000D+00 E=-1.761791D+00 Symmetry=a1
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MO Center= -4.8D-17, 1.4D-17, -4.6D-02, r^2= 4.1D-01
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Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
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----- ------------ --------------- ----- ------------ ---------------
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2 0.583390 1 O s 6 0.500775 1 O s
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1 -0.223340 1 O s
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2 0.603460 1 O s 6 0.519838 1 O s
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1 -0.221666 1 O s
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Vector 3 Occ=2.000000D+00 E=-1.162534D+00 Symmetry=b1
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MO Center= -6.9D-18, -4.2D-18, -2.6D-02, r^2= 5.4D-01
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Vector 3 Occ=1.000000D+00 E=-1.185504D+00 Symmetry=b1
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MO Center= 6.1D-17, -3.4D-19, -1.6D-02, r^2= 5.1D-01
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Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
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----- ------------ --------------- ----- ------------ ---------------
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3 0.690662 1 O px 7 0.220921 1 O px
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16 -0.192268 2 H s 18 0.192268 3 H s
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3 0.713184 1 O px 7 0.207970 1 O px
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16 -0.182774 2 H s 18 0.182774 3 H s
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Vector 4 Occ=2.000000D+00 E=-1.040538D+00 Symmetry=a1
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MO Center= 6.2D-17, 8.4D-18, 2.1D-01, r^2= 4.6D-01
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Vector 4 Occ=1.000000D+00 E=-1.068881D+00 Symmetry=a1
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MO Center= 8.9D-17, -3.4D-17, 2.1D-01, r^2= 4.4D-01
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Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
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----- ------------ --------------- ----- ------------ ---------------
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5 0.730772 1 O pz 6 0.265233 1 O s
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9 0.254140 1 O pz 2 0.194258 1 O s
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5 0.750836 1 O pz 6 0.263967 1 O s
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9 0.235335 1 O pz 2 0.190759 1 O s
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Vector 5 Occ=2.000000D+00 E=-9.826229D-01 Symmetry=b2
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MO Center= -4.4D-17, 6.1D-18, 9.8D-02, r^2= 4.1D-01
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Vector 5 Occ=1.000000D+00 E=-1.011753D+00 Symmetry=b2
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MO Center= 1.1D-16, 2.9D-17, 9.9D-02, r^2= 4.0D-01
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Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
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----- ------------ --------------- ----- ------------ ---------------
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4 0.802784 1 O py 8 0.315932 1 O py
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4 0.818821 1 O py 8 0.294245 1 O py
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Vector 6 Occ=0.000000D+00 E=-2.398055D-01 Symmetry=a1
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MO Center= 3.9D-15, 4.7D-18, -6.6D-01, r^2= 2.1D+00
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Vector 6 Occ=0.000000D+00 E=-2.456843D-01 Symmetry=a1
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MO Center= 0.0D+00, 2.1D-18, -6.6D-01, r^2= 2.1D+00
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Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
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----- ------------ --------------- ----- ------------ ---------------
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6 1.084923 1 O s 17 -0.872899 2 H s
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19 -0.872899 3 H s 9 -0.296420 1 O pz
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5 -0.293540 1 O pz 2 0.207326 1 O s
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16 -0.175352 2 H s 18 -0.175352 3 H s
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6 1.073069 1 O s 17 -0.864612 2 H s
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19 -0.864612 3 H s 5 -0.292242 1 O pz
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9 -0.280098 1 O pz 2 0.211342 1 O s
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16 -0.179731 2 H s 18 -0.179731 3 H s
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Vector 7 Occ=0.000000D+00 E=-1.668602D-01 Symmetry=b1
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MO Center= -2.8D-15, 6.6D-20, -5.6D-01, r^2= 2.2D+00
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Vector 7 Occ=0.000000D+00 E=-1.727398D-01 Symmetry=b1
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MO Center= 4.4D-16, -2.4D-34, -5.6D-01, r^2= 2.2D+00
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Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
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----- ------------ --------------- ----- ------------ ---------------
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17 1.105450 2 H s 19 -1.105450 3 H s
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7 0.511061 1 O px 3 0.452112 1 O px
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16 0.218535 2 H s 18 -0.218535 3 H s
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17 1.088596 2 H s 19 -1.088596 3 H s
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7 0.480474 1 O px 3 0.450398 1 O px
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16 0.223290 2 H s 18 -0.223290 3 H s
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Vector 8 Occ=0.000000D+00 E= 4.500634D-01 Symmetry=a1
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MO Center= -2.8D-15, 3.9D-17, 3.5D-01, r^2= 1.4D+00
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Vector 8 Occ=0.000000D+00 E= 4.338117D-01 Symmetry=b2
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MO Center= 1.9D-17, 3.9D-20, 1.0D-01, r^2= 1.3D+00
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Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
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----- ------------ --------------- ----- ------------ ---------------
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9 0.988522 1 O pz 5 -0.811711 1 O pz
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17 0.458125 2 H s 19 0.458125 3 H s
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16 -0.310718 2 H s 18 -0.310718 3 H s
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8 1.116740 1 O py 4 -0.815828 1 O py
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Vector 9 Occ=0.000000D+00 E= 4.503034D-01 Symmetry=b2
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MO Center= 1.0D-16, 2.5D-19, 1.1D-01, r^2= 1.3D+00
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Vector 9 Occ=0.000000D+00 E= 4.341962D-01 Symmetry=a1
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MO Center= -8.6D-16, -5.6D-17, 3.7D-01, r^2= 1.4D+00
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Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
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----- ------------ --------------- ----- ------------ ---------------
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8 1.110809 1 O py 4 -0.831613 1 O py
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9 1.019289 1 O pz 5 -0.800011 1 O pz
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17 0.461567 2 H s 19 0.461567 3 H s
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16 -0.289658 2 H s 18 -0.289658 3 H s
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Vector 10 Occ=0.000000D+00 E= 4.848546D-01 Symmetry=b1
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MO Center= 2.9D-15, -1.2D-17, -2.8D-01, r^2= 1.8D+00
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Vector 10 Occ=0.000000D+00 E= 4.863502D-01 Symmetry=b1
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MO Center= 1.3D-15, 3.1D-33, -3.2D-01, r^2= 1.8D+00
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Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
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----- ------------ --------------- ----- ------------ ---------------
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17 -0.898990 2 H s 19 0.898990 3 H s
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16 0.810561 2 H s 18 -0.810561 3 H s
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12 0.367989 1 O dxz 3 0.268539 1 O px
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17 0.945714 2 H s 19 -0.945714 3 H s
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16 -0.804272 2 H s 18 0.804272 3 H s
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12 -0.368132 1 O dxz 3 -0.297372 1 O px
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Vector 11 Occ=0.000000D+00 E= 5.815294D-01 Symmetry=a1
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MO Center= -2.4D-15, -2.6D-17, -2.7D-01, r^2= 1.6D+00
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Vector 11 Occ=0.000000D+00 E= 5.805039D-01 Symmetry=a1
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MO Center= -5.5D-15, 1.9D-18, -2.9D-01, r^2= 1.7D+00
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Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
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----- ------------ --------------- ----- ------------ ---------------
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6 1.207105 1 O s 16 0.758035 2 H s
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||||
18 0.758035 3 H s 2 -0.743697 1 O s
|
||||
17 -0.635231 2 H s 19 -0.635231 3 H s
|
||||
9 0.504324 1 O pz 13 -0.299370 1 O dyy
|
||||
15 -0.192193 1 O dzz
|
||||
6 1.255486 1 O s 2 -0.761681 1 O s
|
||||
16 0.755782 2 H s 18 0.755782 3 H s
|
||||
17 -0.658266 2 H s 19 -0.658266 3 H s
|
||||
9 0.465574 1 O pz 13 -0.295724 1 O dyy
|
||||
15 -0.187651 1 O dzz
|
||||
|
||||
Vector 12 Occ=0.000000D+00 E= 6.522361D-01 Symmetry=b1
|
||||
MO Center= -2.0D-15, -2.9D-17, 1.6D-01, r^2= 1.7D+00
|
||||
Vector 12 Occ=0.000000D+00 E= 6.368892D-01 Symmetry=b1
|
||||
MO Center= 5.7D-15, 6.6D-31, 1.8D-01, r^2= 1.7D+00
|
||||
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
|
||||
----- ------------ --------------- ----- ------------ ---------------
|
||||
7 1.799227 1 O px 17 0.987184 2 H s
|
||||
19 -0.987184 3 H s 3 -0.835065 1 O px
|
||||
7 1.811810 1 O px 17 0.962007 2 H s
|
||||
19 -0.962007 3 H s 3 -0.806821 1 O px
|
||||
|
||||
Vector 13 Occ=0.000000D+00 E= 8.642551D-01 Symmetry=a1
|
||||
MO Center= 2.9D-15, 5.4D-17, -3.4D-01, r^2= 1.5D+00
|
||||
Vector 13 Occ=0.000000D+00 E= 8.606477D-01 Symmetry=a1
|
||||
MO Center= -4.2D-17, 1.3D-17, -3.3D-01, r^2= 1.5D+00
|
||||
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
|
||||
----- ------------ --------------- ----- ------------ ---------------
|
||||
6 3.656614 1 O s 2 -1.477084 1 O s
|
||||
9 -1.003530 1 O pz 17 -0.792860 2 H s
|
||||
19 -0.792860 3 H s 10 -0.647798 1 O dxx
|
||||
16 -0.377495 2 H s 18 -0.377495 3 H s
|
||||
15 -0.345492 1 O dzz 5 0.260730 1 O pz
|
||||
6 3.625848 1 O s 2 -1.462119 1 O s
|
||||
9 -1.000178 1 O pz 17 -0.778759 2 H s
|
||||
19 -0.778759 3 H s 10 -0.643063 1 O dxx
|
||||
16 -0.394117 2 H s 18 -0.394117 3 H s
|
||||
15 -0.335992 1 O dzz 5 0.248798 1 O pz
|
||||
|
||||
Vector 14 Occ=0.000000D+00 E= 1.405136D+00 Symmetry=a1
|
||||
MO Center= 1.1D-16, -5.5D-17, 1.8D-01, r^2= 6.2D-01
|
||||
Vector 14 Occ=0.000000D+00 E= 1.403937D+00 Symmetry=a1
|
||||
MO Center= -2.9D-17, -8.4D-17, 1.8D-01, r^2= 6.2D-01
|
||||
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
|
||||
----- ------------ --------------- ----- ------------ ---------------
|
||||
15 1.008292 1 O dzz 10 -0.572156 1 O dxx
|
||||
13 -0.369675 1 O dyy 6 -0.288168 1 O s
|
||||
9 0.172734 1 O pz
|
||||
15 1.007818 1 O dzz 10 -0.572435 1 O dxx
|
||||
13 -0.370165 1 O dyy 6 -0.287644 1 O s
|
||||
9 0.173254 1 O pz
|
||||
|
||||
Vector 15 Occ=0.000000D+00 E= 1.417317D+00 Symmetry=a2
|
||||
MO Center= -6.4D-16, 1.1D-16, 1.2D-01, r^2= 6.1D-01
|
||||
Vector 15 Occ=0.000000D+00 E= 1.416023D+00 Symmetry=a2
|
||||
MO Center= -2.1D-16, 8.8D-17, 1.2D-01, r^2= 6.1D-01
|
||||
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
|
||||
----- ------------ --------------- ----- ------------ ---------------
|
||||
11 1.732051 1 O dxy
|
||||
|
||||
|
||||
DFT Final Beta Molecular Orbital Analysis
|
||||
-----------------------------------------
|
||||
|
||||
Vector 1 Occ=0.000000D+00 E=-1.989448D+01 Symmetry=a1
|
||||
MO Center= -1.1D-18, 1.1D-20, 1.2D-01, r^2= 1.5D-02
|
||||
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
|
||||
----- ------------ --------------- ----- ------------ ---------------
|
||||
1 0.994762 1 O s
|
||||
|
||||
Vector 2 Occ=1.000000D+00 E=-1.685352D+00 Symmetry=a1
|
||||
MO Center= -1.4D-17, -2.2D-18, -6.5D-02, r^2= 4.3D-01
|
||||
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
|
||||
----- ------------ --------------- ----- ------------ ---------------
|
||||
2 0.558679 1 O s 6 0.470587 1 O s
|
||||
1 -0.225848 1 O s
|
||||
|
||||
Vector 3 Occ=1.000000D+00 E=-1.142396D+00 Symmetry=b1
|
||||
MO Center= -1.4D-17, 9.9D-37, -3.6D-02, r^2= 5.6D-01
|
||||
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
|
||||
----- ------------ --------------- ----- ------------ ---------------
|
||||
3 0.666504 1 O px 7 0.235002 1 O px
|
||||
16 -0.201903 2 H s 18 0.201903 3 H s
|
||||
|
||||
Vector 4 Occ=1.000000D+00 E=-1.013879D+00 Symmetry=a1
|
||||
MO Center= 8.7D-19, 1.4D-33, 2.2D-01, r^2= 4.8D-01
|
||||
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
|
||||
----- ------------ --------------- ----- ------------ ---------------
|
||||
5 0.708889 1 O pz 9 0.275227 1 O pz
|
||||
6 0.262799 1 O s 2 0.198067 1 O s
|
||||
|
||||
Vector 5 Occ=1.000000D+00 E=-9.558541D-01 Symmetry=b2
|
||||
MO Center= 7.7D-17, 6.7D-18, 9.7D-02, r^2= 4.3D-01
|
||||
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
|
||||
----- ------------ --------------- ----- ------------ ---------------
|
||||
4 0.784924 1 O py 8 0.339477 1 O py
|
||||
|
||||
Vector 6 Occ=0.000000D+00 E=-2.324231D-01 Symmetry=a1
|
||||
MO Center= 5.6D-17, 4.6D-19, -6.5D-01, r^2= 2.2D+00
|
||||
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
|
||||
----- ------------ --------------- ----- ------------ ---------------
|
||||
6 1.095778 1 O s 17 -0.881938 2 H s
|
||||
19 -0.881938 3 H s 9 -0.313222 1 O pz
|
||||
5 -0.292907 1 O pz 2 0.202680 1 O s
|
||||
16 -0.169966 2 H s 18 -0.169966 3 H s
|
||||
|
||||
Vector 7 Occ=0.000000D+00 E=-1.606074D-01 Symmetry=b1
|
||||
MO Center= -1.1D-16, -2.3D-33, -5.6D-01, r^2= 2.2D+00
|
||||
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
|
||||
----- ------------ --------------- ----- ------------ ---------------
|
||||
17 1.123532 2 H s 19 -1.123532 3 H s
|
||||
7 0.544639 1 O px 3 0.452020 1 O px
|
||||
16 0.213557 2 H s 18 -0.213557 3 H s
|
||||
|
||||
Vector 8 Occ=0.000000D+00 E= 4.676196D-01 Symmetry=a1
|
||||
MO Center= -6.2D-17, -7.8D-18, 3.2D-01, r^2= 1.4D+00
|
||||
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
|
||||
----- ------------ --------------- ----- ------------ ---------------
|
||||
9 0.946475 1 O pz 5 -0.821487 1 O pz
|
||||
17 0.456079 2 H s 19 0.456079 3 H s
|
||||
16 -0.340296 2 H s 18 -0.340296 3 H s
|
||||
|
||||
Vector 9 Occ=0.000000D+00 E= 4.687445D-01 Symmetry=b2
|
||||
MO Center= 8.0D-17, 1.5D-22, 1.1D-01, r^2= 1.3D+00
|
||||
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
|
||||
----- ------------ --------------- ----- ------------ ---------------
|
||||
8 1.103845 1 O py 4 -0.848491 1 O py
|
||||
|
||||
Vector 10 Occ=0.000000D+00 E= 4.818386D-01 Symmetry=b1
|
||||
MO Center= 2.1D-15, 4.7D-17, -2.5D-01, r^2= 1.8D+00
|
||||
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
|
||||
----- ------------ --------------- ----- ------------ ---------------
|
||||
17 -0.853215 2 H s 19 0.853215 3 H s
|
||||
16 0.814272 2 H s 18 -0.814272 3 H s
|
||||
12 0.368677 1 O dxz 3 0.238908 1 O px
|
||||
7 0.185582 1 O px
|
||||
|
||||
Vector 11 Occ=0.000000D+00 E= 5.825755D-01 Symmetry=a1
|
||||
MO Center= -1.7D-15, 8.1D-19, -2.5D-01, r^2= 1.6D+00
|
||||
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
|
||||
----- ------------ --------------- ----- ------------ ---------------
|
||||
6 1.155130 1 O s 16 0.756938 2 H s
|
||||
18 0.756938 3 H s 2 -0.723443 1 O s
|
||||
17 -0.605593 2 H s 19 -0.605593 3 H s
|
||||
9 0.553584 1 O pz 13 -0.305703 1 O dyy
|
||||
15 -0.199400 1 O dzz
|
||||
|
||||
Vector 12 Occ=0.000000D+00 E= 6.704322D-01 Symmetry=b1
|
||||
MO Center= -2.0D-16, -2.5D-17, 1.3D-01, r^2= 1.7D+00
|
||||
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
|
||||
----- ------------ --------------- ----- ------------ ---------------
|
||||
7 1.780963 1 O px 17 1.007129 2 H s
|
||||
19 -1.007129 3 H s 3 -0.863261 1 O px
|
||||
|
||||
Vector 13 Occ=0.000000D+00 E= 8.676457D-01 Symmetry=a1
|
||||
MO Center= -4.3D-16, 7.0D-17, -3.4D-01, r^2= 1.5D+00
|
||||
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
|
||||
----- ------------ --------------- ----- ------------ ---------------
|
||||
6 3.690685 1 O s 2 -1.493003 1 O s
|
||||
9 -1.006952 1 O pz 17 -0.809653 2 H s
|
||||
19 -0.809653 3 H s 10 -0.654821 1 O dxx
|
||||
15 -0.356820 1 O dzz 16 -0.356170 2 H s
|
||||
18 -0.356170 3 H s 5 0.275734 1 O pz
|
||||
|
||||
Vector 14 Occ=0.000000D+00 E= 1.402465D+00 Symmetry=a1
|
||||
MO Center= 1.3D-18, 6.9D-17, 1.8D-01, r^2= 6.2D-01
|
||||
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
|
||||
----- ------------ --------------- ----- ------------ ---------------
|
||||
15 1.008958 1 O dzz 10 -0.571271 1 O dxx
|
||||
13 -0.369483 1 O dyy 6 -0.289616 1 O s
|
||||
9 0.172538 1 O pz
|
||||
|
||||
Vector 15 Occ=0.000000D+00 E= 1.414661D+00 Symmetry=a2
|
||||
MO Center= -1.1D-16, -3.8D-17, 1.2D-01, r^2= 6.1D-01
|
||||
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
|
||||
----- ------------ --------------- ----- ------------ ---------------
|
||||
11 1.732051 1 O dxy
|
||||
|
||||
|
||||
alpha - beta orbital overlaps
|
||||
-----------------------------
|
||||
|
||||
|
||||
alpha 1 2 3 4 5 6 7 8 9 10
|
||||
beta 1 2 3 4 5 6 7 9 8 10
|
||||
overlap 1.000 0.999 0.999 0.999 0.999 0.999 0.999 0.999 0.997 0.996
|
||||
|
||||
|
||||
alpha 11 12 13 14 15 16 17 18 19
|
||||
beta 11 12 13 14 15 16 17 18 19
|
||||
overlap 0.998 0.995 0.999 1.000 1.000 1.000 1.000 1.000 0.999
|
||||
|
||||
--------------------------
|
||||
Expectation value of S2:
|
||||
--------------------------
|
||||
<S2> = 1.0082 (Exact = 0.0000)
|
||||
|
||||
|
||||
center of mass
|
||||
--------------
|
||||
x = 0.00000000 y = 0.00000000 z = 0.09751021
|
||||
|
|
@ -564,24 +731,24 @@ File balance: exchanges= 0 moved= 0 time= 0.0
|
|||
|
||||
L x y z total alpha beta nuclear
|
||||
- - - - ----- ----- ---- -------
|
||||
0 0 0 0 1.000000 -4.500000 -4.500000 10.000000
|
||||
0 0 0 0 1.000000 -5.000000 -4.000000 10.000000
|
||||
|
||||
1 1 0 0 0.000000 0.000000 0.000000 0.000000
|
||||
1 0 1 0 0.000000 0.000000 0.000000 0.000000
|
||||
1 0 0 1 -1.085598 -0.542799 -0.542799 0.000000
|
||||
1 0 0 1 -1.085217 -0.680969 -0.404249 0.000000
|
||||
|
||||
2 2 0 0 -0.938120 -2.513960 -2.513960 4.089800
|
||||
2 2 0 0 -0.949034 -2.409657 -2.629178 4.089800
|
||||
2 1 1 0 0.000000 0.000000 0.000000 0.000000
|
||||
2 1 0 1 0.000000 0.000000 0.000000 0.000000
|
||||
2 0 2 0 -3.887130 -1.943565 -1.943565 0.000000
|
||||
2 0 2 0 -3.895548 -1.882949 -2.012599 0.000000
|
||||
2 0 1 1 0.000000 0.000000 0.000000 0.000000
|
||||
2 0 0 2 -2.684542 -2.322630 -2.322630 1.960718
|
||||
2 0 0 2 -2.694071 -2.270841 -2.383949 1.960718
|
||||
|
||||
|
||||
Parallel integral file used 4 records with 0 large values
|
||||
|
||||
|
||||
Task times cpu: 0.2s wall: 1.5s
|
||||
Task times cpu: 0.3s wall: 1.2s
|
||||
|
||||
|
||||
NWChem Input Module
|
||||
|
|
@ -598,11 +765,11 @@ File balance: exchanges= 0 moved= 0 time= 0.0
|
|||
------------------------------
|
||||
|
||||
create destroy get put acc scatter gather read&inc
|
||||
calls: 215 215 1914 526 720 0 0 0
|
||||
number of processes/call 1.61e+00 1.34e+00 1.51e+00 0.00e+00 0.00e+00
|
||||
bytes total: 1.33e+06 3.79e+05 6.05e+05 0.00e+00 0.00e+00 0.00e+00
|
||||
bytes remote: 5.01e+05 8.69e+04 2.52e+05 0.00e+00 0.00e+00 0.00e+00
|
||||
Max memory consumed for GA by this process: 66440 bytes
|
||||
calls: 502 502 4860 1063 1764 0 0 0
|
||||
number of processes/call 1.52e+00 1.36e+00 1.47e+00 0.00e+00 0.00e+00
|
||||
bytes total: 3.10e+06 8.83e+05 1.27e+06 0.00e+00 0.00e+00 0.00e+00
|
||||
bytes remote: 1.17e+06 1.85e+05 5.73e+05 0.00e+00 0.00e+00 0.00e+00
|
||||
Max memory consumed for GA by this process: 113400 bytes
|
||||
|
||||
MA_summarize_allocated_blocks: starting scan ...
|
||||
MA_summarize_allocated_blocks: scan completed: 0 heap blocks, 0 stack blocks
|
||||
|
|
@ -614,7 +781,7 @@ MA usage statistics:
|
|||
current number of blocks 0 0
|
||||
maximum number of blocks 24 49
|
||||
current total bytes 0 0
|
||||
maximum total bytes 1552760 22510328
|
||||
maximum total bytes 1552992 22510856
|
||||
maximum total K-bytes 1553 22511
|
||||
maximum total M-bytes 2 23
|
||||
|
||||
|
|
@ -634,19 +801,19 @@ MA usage statistics:
|
|||
|
||||
AUTHORS & CONTRIBUTORS
|
||||
----------------------
|
||||
E. Apra, E. J. Bylaska, W. A. de Jong, N. Govind, K. Kowalski, T. P. Straatsma,
|
||||
M. Valiev, H. J. J. van Dam, D. Wang, T. L. Windus, J. Hammond,
|
||||
J. Autschbach, F. Aquino, S. Hirata, M. T. Hackler, J. Mullin, P. Nichols,
|
||||
R. Peverati, Y. Zhao, P.-D. Fan, R. J. Harrison, M. Dupuis, D. M. A. Smith,
|
||||
J. Nieplocha, V. Tipparaju, M. Krishnan, A. Vazquez-Mayagoitia, L. Jensen,
|
||||
M. Swart, Q. Wu, T. Van Voorhis, A. A. Auer, M. Nooijen, L. D. Crosby,
|
||||
E. Brown, G. Cisneros, G. I. Fann, H. Fruchtl, J. Garza, K. Hirao,
|
||||
R. Kendall, J. A. Nichols, K. Tsemekhman, K. Wolinski, J. Anchell,
|
||||
D. Bernholdt, P. Borowski, T. Clark, D. Clerc, H. Dachsel, M. Deegan,
|
||||
K. Dyall, D. Elwood, E. Glendening, M. Gutowski, A. Hess, J. Jaffe,
|
||||
B. Johnson, J. Ju, R. Kobayashi, R. Kutteh, Z. Lin, R. Littlefield,
|
||||
X. Long, B. Meng, T. Nakajima, S. Niu, L. Pollack, M. Rosing, K. Glaesemann,
|
||||
G. Sandrone, M. Stave, H. Taylor, G. Thomas, J. H. van Lenthe,
|
||||
A. Wong, Z. Zhang.
|
||||
E. Apra, E. J. Bylaska, W. A. de Jong, N. Govind, K. Kowalski,
|
||||
T. P. Straatsma, M. Valiev, H. J. J. van Dam, D. Wang, T. L. Windus,
|
||||
J. Hammond, J. Autschbach, F. Aquino, S. Hirata, M. T. Hackler, K. Lopata,
|
||||
J. Mullin, P. Nichols, R. Peverati, Y. Zhao, P.-D. Fan, R. J. Harrison,
|
||||
M. Dupuis, D. M. A. Smith, J. Nieplocha, V. Tipparaju, M. Krishnan,
|
||||
B. E. Van Kuiken, A. Vazquez-Mayagoitia, L. Jensen, M. Swart, Q. Wu,
|
||||
T. Van Voorhis, A. A. Auer, M. Nooijen, L. D. Crosby, E. Brown, G. Cisneros,
|
||||
G. I. Fann, H. Fruchtl, J. Garza, K. Hirao, R. Kendall, J. A. Nichols,
|
||||
K. Tsemekhman, K. Wolinski, J. Anchell, D. Bernholdt, P. Borowski,
|
||||
T. Clark, D. Clerc, H. Dachsel, M. Deegan, K. Dyall, D. Elwood, E. Glendening,
|
||||
M. Gutowski, A. Hess, J. Jaffe, B. Johnson, J. Ju, R. Kobayashi,
|
||||
R. Kutteh, Z. Lin, R. Littlefield, X. Long, B. Meng, T. Nakajima, S. Niu,
|
||||
L. Pollack, M. Rosing, K. Glaesemann, G. Sandrone, M. Stave, H. Taylor,
|
||||
G. Thomas, J. H. van Lenthe, A. Wong, Z. Zhang.
|
||||
|
||||
Total times cpu: 0.2s wall: 2.8s
|
||||
Total times cpu: 0.3s wall: 2.4s
|
||||
|
|
|
|||
Loading…
Add table
Add a link
Reference in a new issue