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update test case to reflect solvation updates
This commit is contained in:
Niri Govind
parent
d8a1cb2b30
commit
7acd898617
1 changed files with 373 additions and 150 deletions
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@ -1,4 +1,5 @@
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argument 1 = CH3OH2pWat_SMD_M062X.nw
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argument 1 = ./CH3OH2pWat_SMD_M062X.nw
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All connections between all procs tested: SUCCESS
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@ -80,21 +81,21 @@ task dft energy
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Job information
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---------------
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hostname = orion
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program = ../../../bin/LINUX64/nwchem
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date = Wed Jan 6 13:30:57 2016
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hostname = g0
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program = /dtemp/niri/exec/nwchem-7222016
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date = Fri Jul 22 18:43:18 2016
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compiled = Tue_Jan_05_10:00:26_2016
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source = /home/niri/nwchem/nwchem-trunk
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compiled = Fri_Jul_22_18:17:22_2016
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source = /home/niri/nwchem/cascade/nwchem-trunk
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nwchem branch = Development
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nwchem revision = 27715
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ga revision = 10587
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input = CH3OH2pWat_SMD_M062X.nw
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nwchem revision = 26854
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ga revision = 10584
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input = ./CH3OH2pWat_SMD_M062X.nw
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prefix = CH3OH2pWat_SMD_M062X.
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data base = ./CH3OH2pWat_SMD_M062X.db
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status = startup
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nproc = 4
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time left = -1s
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nproc = 16
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time left = 2696s
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@ -248,7 +249,8 @@ task dft energy
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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: <
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/home/scicons/cascade/apps/nwchem-6.6/src/basis/libraries/>
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@ -428,9 +430,9 @@ task dft energy
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Maximum number of iterations: 30
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AO basis - number of functions: 40
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number of shells: 22
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Convergence on energy requested: 1.00D-06
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Convergence on density requested: 1.00D-05
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Convergence on gradient requested: 5.00D-04
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Convergence on energy requested: 1.00D-06
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Convergence on density requested: 1.00D-05
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Convergence on gradient requested: 5.00D-04
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XC Information
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--------------
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@ -458,7 +460,7 @@ task dft energy
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Convergence aids based upon iterative change in
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total energy or number of iterations.
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Levelshifting, if invoked, occurs when the
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HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
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HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
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DIIS, if invoked, will attempt to extrapolate
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using up to (NFOCK): 10 stored Fock matrices.
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@ -470,11 +472,11 @@ task dft energy
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Screening Tolerance Information
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-------------------------------
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Density screening/tol_rho: 1.00D-10
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Density screening/tol_rho: 1.00D-10
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AO Gaussian exp screening on grid/accAOfunc: 14
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CD Gaussian exp screening on grid/accCDfunc: 20
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XC Gaussian exp screening on grid/accXCfunc: 20
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Schwarz screening/accCoul: 1.00D-08
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Schwarz screening/accCoul: 1.00D-08
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Superposition of Atomic Density Guess
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@ -496,63 +498,53 @@ task dft energy
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Time after variat. SCF: 0.1
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Time prior to 1st pass: 0.1
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Integral file = ./CH3OH2pWat_SMD_M062X.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 = 4 Max. records in file = 13331
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No. of bits per label = 8 No. of bits per value = 64
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#quartets = 3.197D+04 #integrals = 2.605D+05 #direct = 0.0% #cached =100.0%
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File balance: exchanges= 0 moved= 0 time= 0.0
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Grid_pts file = ./CH3OH2pWat_SMD_M062X.gridpts.0
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Grid_pts file = ./CH3OH2pWat_SMD_M062X.gridpts.00
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Record size in doubles = 12289 No. of grid_pts per rec = 3070
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Max. records in memory = 14 Max. recs in file = 71100
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Max. records in memory = 5 Max. recs in file = 63328179
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Memory utilization after 1st SCF pass:
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Heap Space remaining (MW): 12.67 12668952
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Heap Space remaining (MW): 6.75 6750240
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Stack Space remaining (MW): 13.11 13106780
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convergence iter energy DeltaE RMS-Dens Diis-err time
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---------------- ----- ----------------- --------- --------- --------- ------
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COSMO gas phase
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d= 0,ls=0.0,diis 1 -115.8185186600 -1.61D+02 2.33D-02 1.56D+00 0.5
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d= 0,ls=0.0,diis 2 -115.8227957628 -4.28D-03 1.24D-02 1.48D+00 0.8
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d= 0,ls=0.0,diis 3 -115.9521112235 -1.29D-01 1.51D-03 1.29D-02 1.0
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d= 0,ls=0.0,diis 4 -115.9532172480 -1.11D-03 5.08D-04 1.48D-03 1.3
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d= 0,ls=0.0,diis 5 -115.9533898524 -1.73D-04 5.02D-05 9.23D-06 1.5
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d= 0,ls=0.0,diis 6 -115.9533911257 -1.27D-06 9.81D-06 3.48D-07 1.8
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d= 0,ls=0.0,diis 1 -115.8186052464 -1.61D+02 2.34D-02 1.56D+00 0.1
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d= 0,ls=0.0,diis 2 -115.8227436904 -4.14D-03 1.24D-02 1.48D+00 0.1
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d= 0,ls=0.0,diis 3 -115.9521090698 -1.29D-01 1.51D-03 1.29D-02 0.2
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d= 0,ls=0.0,diis 4 -115.9532159862 -1.11D-03 5.08D-04 1.49D-03 0.2
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d= 0,ls=0.0,diis 5 -115.9533899490 -1.74D-04 5.06D-05 8.95D-06 0.3
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d= 0,ls=0.0,diis 6 -115.9533911973 -1.25D-06 9.84D-06 3.47D-07 0.3
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Resetting Diis
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d= 0,ls=0.0,diis 7 -115.9533911674 -4.17D-08 2.16D-06 5.83D-09 2.0
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d= 0,ls=0.0,diis 7 -115.9533912391 -4.18D-08 2.21D-06 5.93D-09 0.4
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Memory utilization after 1st SCF pass:
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Heap Space remaining (MW): 12.67 12667264
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Heap Space remaining (MW): 6.75 6748552
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Stack Space remaining (MW): 13.11 13106780
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convergence iter energy DeltaE RMS-Dens Diis-err time
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---------------- ----- ----------------- --------- --------- --------- ------
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COSMO solvation phase
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d= 0,ls=0.0,diis 1 -116.0780164332 -1.25D-01 2.87D-03 5.80D-03 2.6
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d= 0,ls=0.0,diis 2 -116.0794007656 -1.38D-03 6.36D-04 3.31D-04 3.2
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d= 0,ls=0.0,diis 3 -116.0794659083 -6.51D-05 2.11D-04 5.72D-05 3.8
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d= 0,ls=0.0,diis 4 -116.0794675157 -1.61D-06 6.25D-05 2.29D-05 4.4
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d= 0,ls=0.0,diis 5 -116.0794695990 -2.08D-06 1.39D-05 2.57D-07 4.9
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d= 0,ls=0.0,diis 6 -116.0794697262 -1.27D-07 2.93D-06 4.40D-08 5.5
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d= 0,ls=0.0,diis 1 -116.0780164932 -1.25D-01 2.87D-03 5.80D-03 0.6
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d= 0,ls=0.0,diis 2 -116.0794008263 -1.38D-03 6.36D-04 3.31D-04 0.8
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d= 0,ls=0.0,diis 3 -116.0794659728 -6.51D-05 2.11D-04 5.72D-05 1.0
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d= 0,ls=0.0,diis 4 -116.0794675804 -1.61D-06 6.25D-05 2.29D-05 1.2
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d= 0,ls=0.0,diis 5 -116.0794696637 -2.08D-06 1.39D-05 2.57D-07 1.4
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d= 0,ls=0.0,diis 6 -116.0794697909 -1.27D-07 2.93D-06 4.40D-08 1.7
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Total DFT energy = -116.079469726223
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One electron energy = -237.282668573903
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Coulomb energy = 95.660003613742
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Exchange-Corr. energy = -15.482015609383
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Total DFT energy = -116.079469790897
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One electron energy = -237.282666306156
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Coulomb energy = 95.660001387403
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Exchange-Corr. energy = -15.482015443669
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Nuclear repulsion energy = 45.477810352357
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Numeric. integr. density = 18.000001026880
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COSMO energy = -4.452599780832
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Total iterative time = 5.4s
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Numeric. integr. density = 18.000001026856
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Total iterative time = 1.6s
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COSMO-SMD solvation results
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@ -560,14 +552,14 @@ File balance: exchanges= 0 moved= 0 time= 0.0
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Reference for the SMD model:
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Marenich, A. V.; Cramer, C. J.; Truhlar, D. G. J. Phys. Chem. B 2009, 113, 6378
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internal energy in gas <Psi(g)|H|Psi(g)> = -115.9533911674
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internal energy in solvent <Psi(s)|H|Psi(s)> = -115.9516029695
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delta internal energy = 0.0017881979 ( 1.12 kcal/mol)
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total free energy in solvent <Psi(s)|H+V/2|Psi(s)> = -116.0847699218
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polarization energy contribution <Psi(s)|V/2|Psi(s)> = -0.1331669523 ( -83.56 kcal/mol)
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total free energy in solvent including G(SMD-CDS) = -116.0794697262
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G(SMD-CDS) energy contribution = 0.0053001956 ( 3.33 kcal/mol)
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1 M fixed-concentration free energy of solvation = -0.1260785589 ( -79.12 kcal/mol)
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internal energy in gas <Psi(g)|H|Psi(g)> = -115.953391239100
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internal energy in solvent <Psi(s)|H|Psi(s)> = -115.951603045123
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delta internal energy = 0.001788193977 ( 1.12 kcal/mol)
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total free energy in solvent <Psi(s)|H+V/2|Psi(s)> = -116.084769986456
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polarization energy contribution <Psi(s)|V/2|Psi(s)> = -0.133166941333 ( -83.56 kcal/mol)
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total free energy in solvent including G(SMD-CDS) = -116.079469790897
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G(SMD-CDS) energy contribution = 0.005300195559 ( 3.33 kcal/mol)
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1 M fixed-concentration free energy of solvation = -0.126078551798 ( -79.12 kcal/mol)
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DFT Final Molecular Orbital Analysis
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------------------------------------
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@ -582,141 +574,159 @@ File balance: exchanges= 0 moved= 0 time= 0.0
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MO Center= 3.8D-02, 8.0D-01, -1.8D-12, r^2= 2.8D-02
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Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
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----- ------------ --------------- ----- ------------ ---------------
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3 0.993997 2 C s
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3 0.993997 2 C s 4 0.041102 2 C s
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Vector 3 Occ=2.000000D+00 E=-1.263637D+00
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MO Center= -5.7D-02, -7.0D-01, 1.4D-10, r^2= 5.6D-01
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Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
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----- ------------ --------------- ----- ------------ ---------------
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19 0.483582 3 O s 23 0.443987 3 O s
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18 -0.210365 3 O s
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18 -0.210366 3 O s 37 0.107107 6 H s
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39 0.107107 7 H s 4 0.079828 2 C s
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6 -0.066029 2 C py 20 -0.064673 3 O px
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3 -0.043640 2 C s 24 -0.032272 3 O px
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Vector 4 Occ=2.000000D+00 E=-8.403842D-01
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Vector 4 Occ=2.000000D+00 E=-8.403843D-01
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MO Center= 3.7D-02, 4.1D-01, -2.6D-09, 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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4 0.361764 2 C s 8 0.321575 2 C s
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21 0.270188 3 O py 3 -0.181203 2 C s
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25 0.150156 3 O py
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21 0.270189 3 O py 3 -0.181203 2 C s
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25 0.150156 3 O py 33 0.123180 4 H s
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35 0.123180 5 H s 1 0.116597 1 H s
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23 -0.097539 3 O s 19 -0.080594 3 O s
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Vector 5 Occ=2.000000D+00 E=-7.205621D-01
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Vector 5 Occ=2.000000D+00 E=-7.205622D-01
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MO Center= -6.7D-02, -7.5D-01, -8.1D-10, r^2= 8.5D-01
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Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
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----- ------------ --------------- ----- ------------ ---------------
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22 0.538579 3 O pz 26 0.317650 3 O pz
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37 -0.205401 6 H s 39 0.205401 7 H s
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7 0.104013 2 C pz 29 -0.051996 3 O dxz
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11 0.045055 2 C pz 38 -0.042815 6 H s
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40 0.042815 7 H s 33 0.038578 4 H s
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Vector 6 Occ=2.000000D+00 E=-6.194842D-01
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Vector 6 Occ=2.000000D+00 E=-6.194843D-01
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MO Center= -9.2D-02, 4.8D-02, 3.7D-09, r^2= 1.5D+00
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Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
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----- ------------ --------------- ----- ------------ ---------------
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21 0.362629 3 O py 20 0.300170 3 O px
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6 -0.262398 2 C py 25 0.232918 3 O py
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8 -0.194021 2 C s 24 0.193545 3 O px
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23 0.159486 3 O s 1 -0.154161 1 H s
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8 -0.194020 2 C s 24 0.193545 3 O px
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23 0.159487 3 O s 1 -0.154161 1 H s
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4 -0.122832 2 C s 5 0.119836 2 C px
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Vector 7 Occ=2.000000D+00 E=-5.671538D-01
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Vector 7 Occ=2.000000D+00 E=-5.671539D-01
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MO Center= 1.2D-01, 2.5D-02, 6.3D-09, r^2= 1.5D+00
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Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
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----- ------------ --------------- ----- ------------ ---------------
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20 0.362328 3 O px 21 -0.302821 3 O py
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5 0.290957 2 C px 24 0.248993 3 O px
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25 -0.207622 3 O py 6 0.164847 2 C py
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9 0.139597 2 C px 33 0.122502 4 H s
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35 0.122502 5 H s 1 -0.099305 1 H s
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Vector 8 Occ=2.000000D+00 E=-5.008685D-01
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Vector 8 Occ=2.000000D+00 E=-5.008686D-01
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MO Center= 2.6D-01, 8.3D-01, -8.4D-09, 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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7 0.471702 2 C pz 33 0.236623 4 H s
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35 -0.236623 5 H s 11 0.230902 2 C pz
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7 0.471702 2 C pz 33 0.236622 4 H s
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35 -0.236622 5 H s 11 0.230901 2 C pz
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34 0.151532 4 H s 36 -0.151532 5 H s
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22 -0.140090 3 O pz 26 -0.088672 3 O pz
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37 0.070576 6 H s 39 -0.070576 7 H s
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Vector 9 Occ=2.000000D+00 E=-4.647654D-01
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Vector 9 Occ=2.000000D+00 E=-4.647655D-01
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MO Center= -1.0D-01, 2.5D-01, 1.9D-09, 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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20 0.428047 3 O px 5 -0.365363 2 C px
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24 0.321724 3 O px 1 0.237056 1 H s
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24 0.321723 3 O px 1 0.237056 1 H s
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9 -0.174042 2 C px 2 0.166893 1 H s
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23 0.115152 3 O s 21 -0.109348 3 O py
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33 -0.108145 4 H s 35 -0.108145 5 H s
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Vector 10 Occ=0.000000D+00 E= 6.081074D-02
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Vector 10 Occ=0.000000D+00 E= 6.080827D-02
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MO Center= -2.6D-01, -4.4D-01, 1.8D-09, r^2= 3.0D+00
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Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
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----- ------------ --------------- ----- ------------ ---------------
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23 1.298470 3 O s 38 -0.646532 6 H s
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40 -0.646532 7 H s 10 0.612124 2 C py
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6 0.326631 2 C py 24 -0.213583 3 O px
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19 0.193325 3 O s 34 -0.151322 4 H s
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36 -0.151322 5 H s
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23 1.298483 3 O s 38 -0.646553 6 H s
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40 -0.646553 7 H s 10 0.612101 2 C py
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6 0.326622 2 C py 24 -0.213590 3 O px
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19 0.193320 3 O s 34 -0.151322 4 H s
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36 -0.151322 5 H s 2 -0.148366 1 H s
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Vector 11 Occ=0.000000D+00 E= 1.499675D-01
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Vector 11 Occ=0.000000D+00 E= 1.499660D-01
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MO Center= -9.7D-02, 4.6D-01, -6.0D-09, r^2= 3.2D+00
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Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
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----- ------------ --------------- ----- ------------ ---------------
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8 1.865845 2 C s 2 -0.698088 1 H s
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25 -0.687588 3 O py 34 -0.635589 4 H s
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36 -0.635589 5 H s 10 -0.547413 2 C py
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38 -0.475751 6 H s 40 -0.475751 7 H s
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21 -0.354708 3 O py 6 -0.282332 2 C py
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8 1.865802 2 C s 2 -0.698057 1 H s
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25 -0.687604 3 O py 34 -0.635557 4 H s
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36 -0.635557 5 H s 10 -0.547450 2 C py
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38 -0.475759 6 H s 40 -0.475759 7 H s
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21 -0.354715 3 O py 6 -0.282346 2 C py
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Vector 12 Occ=0.000000D+00 E= 1.645746D-01
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Vector 12 Occ=0.000000D+00 E= 1.645687D-01
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MO Center= -3.3D-01, -1.0D+00, 9.9D-09, r^2= 3.0D+00
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Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
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----- ------------ --------------- ----- ------------ ---------------
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38 1.155958 6 H s 40 -1.155958 7 H s
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26 0.677623 3 O pz 34 -0.390318 4 H s
|
||||
36 0.390318 5 H s 22 0.364272 3 O pz
|
||||
11 0.292916 2 C pz 37 0.150531 6 H s
|
||||
39 -0.150531 7 H s
|
||||
38 1.155977 6 H s 40 -1.155977 7 H s
|
||||
26 0.677639 3 O pz 34 -0.390274 4 H s
|
||||
36 0.390274 5 H s 22 0.364271 3 O pz
|
||||
11 0.292878 2 C pz 37 0.150527 6 H s
|
||||
39 -0.150527 7 H s 7 0.129328 2 C pz
|
||||
|
||||
Vector 13 Occ=0.000000D+00 E= 1.837703D-01
|
||||
Vector 13 Occ=0.000000D+00 E= 1.837686D-01
|
||||
MO Center= 1.1D-02, 4.5D-01, -1.1D-08, r^2= 4.1D+00
|
||||
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
|
||||
----- ------------ --------------- ----- ------------ ---------------
|
||||
8 1.533279 2 C s 34 -0.967474 4 H s
|
||||
36 -0.967475 5 H s 2 -0.847591 1 H s
|
||||
10 0.763106 2 C py 38 0.565223 6 H s
|
||||
40 0.565223 7 H s 23 -0.394554 3 O s
|
||||
25 0.349417 3 O py 6 0.274259 2 C py
|
||||
8 1.533337 2 C s 34 -0.967496 4 H s
|
||||
36 -0.967496 5 H s 2 -0.847618 1 H s
|
||||
10 0.763100 2 C py 38 0.565204 6 H s
|
||||
40 0.565204 7 H s 23 -0.394550 3 O s
|
||||
25 0.349400 3 O py 6 0.274253 2 C py
|
||||
|
||||
Vector 14 Occ=0.000000D+00 E= 2.110555D-01
|
||||
Vector 14 Occ=0.000000D+00 E= 2.110546D-01
|
||||
MO Center= 4.6D-01, 9.1D-01, -1.8D-08, r^2= 3.2D+00
|
||||
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
|
||||
----- ------------ --------------- ----- ------------ ---------------
|
||||
34 -1.524343 4 H s 36 1.524343 5 H s
|
||||
11 1.386322 2 C pz 7 0.357583 2 C pz
|
||||
38 -0.329689 6 H s 40 0.329689 7 H s
|
||||
26 -0.327859 3 O pz
|
||||
34 -1.524355 4 H s 36 1.524355 5 H s
|
||||
11 1.386331 2 C pz 7 0.357587 2 C pz
|
||||
38 -0.329657 6 H s 40 0.329657 7 H s
|
||||
26 -0.327840 3 O pz 22 -0.131803 3 O pz
|
||||
33 -0.107464 4 H s 35 0.107464 5 H s
|
||||
|
||||
Vector 15 Occ=0.000000D+00 E= 2.135865D-01
|
||||
Vector 15 Occ=0.000000D+00 E= 2.135860D-01
|
||||
MO Center= -4.9D-01, 1.1D+00, 2.4D-08, r^2= 2.9D+00
|
||||
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
|
||||
----- ------------ --------------- ----- ------------ ---------------
|
||||
2 1.853893 1 H s 9 1.419583 2 C px
|
||||
34 -0.902897 4 H s 36 -0.902897 5 H s
|
||||
2 1.853893 1 H s 9 1.419584 2 C px
|
||||
34 -0.902898 4 H s 36 -0.902898 5 H s
|
||||
5 0.396065 2 C px 24 -0.172082 3 O px
|
||||
10 -0.136990 2 C py 1 0.116034 1 H s
|
||||
25 -0.058733 3 O py 20 -0.053156 3 O px
|
||||
|
||||
Vector 16 Occ=0.000000D+00 E= 5.422418D-01
|
||||
Vector 16 Occ=0.000000D+00 E= 5.422415D-01
|
||||
MO Center= 7.0D-02, 1.0D+00, 1.8D-10, r^2= 1.9D+00
|
||||
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
|
||||
----- ------------ --------------- ----- ------------ ---------------
|
||||
10 1.538691 2 C py 6 -0.931946 2 C py
|
||||
23 0.824960 3 O s 8 -0.585281 2 C s
|
||||
25 0.363380 3 O py 4 0.272279 2 C s
|
||||
1 -0.191487 1 H s 19 -0.176527 3 O s
|
||||
21 -0.166183 3 O py 38 0.157289 6 H s
|
||||
10 1.538690 2 C py 6 -0.931946 2 C py
|
||||
23 0.824958 3 O s 8 -0.585283 2 C s
|
||||
25 0.363380 3 O py 4 0.272280 2 C s
|
||||
1 -0.191486 1 H s 19 -0.176525 3 O s
|
||||
21 -0.166184 3 O py 38 0.157289 6 H s
|
||||
|
||||
Vector 17 Occ=0.000000D+00 E= 5.734458D-01
|
||||
Vector 17 Occ=0.000000D+00 E= 5.734457D-01
|
||||
MO Center= -1.6D-01, 5.9D-01, -6.1D-09, r^2= 2.2D+00
|
||||
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
|
||||
----- ------------ --------------- ----- ------------ ---------------
|
||||
11 1.458893 2 C pz 7 -0.706858 2 C pz
|
||||
11 1.458892 2 C pz 7 -0.706858 2 C pz
|
||||
33 -0.401113 4 H s 35 0.401113 5 H s
|
||||
37 0.245965 6 H s 39 -0.245965 7 H s
|
||||
34 -0.215076 4 H s 36 0.215076 5 H s
|
||||
14 -0.172942 2 C dxz
|
||||
37 0.245966 6 H s 39 -0.245966 7 H s
|
||||
34 -0.215075 4 H s 36 0.215075 5 H s
|
||||
14 -0.172942 2 C dxz 31 0.101006 3 O dyz
|
||||
|
||||
Vector 18 Occ=0.000000D+00 E= 5.894567D-01
|
||||
Vector 18 Occ=0.000000D+00 E= 5.894566D-01
|
||||
MO Center= 2.3D-01, 6.8D-01, 4.1D-09, r^2= 2.1D+00
|
||||
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
|
||||
----- ------------ --------------- ----- ------------ ---------------
|
||||
|
|
@ -724,17 +734,227 @@ File balance: exchanges= 0 moved= 0 time= 0.0
|
|||
1 0.438332 1 H s 2 0.405833 1 H s
|
||||
33 -0.245523 4 H s 35 -0.245523 5 H s
|
||||
34 -0.221142 4 H s 36 -0.221142 5 H s
|
||||
20 -0.169801 3 O px 23 0.170190 3 O s
|
||||
20 -0.169801 3 O px 23 0.170191 3 O s
|
||||
|
||||
Vector 19 Occ=0.000000D+00 E= 8.121285D-01
|
||||
Vector 19 Occ=0.000000D+00 E= 8.121264D-01
|
||||
MO Center= -5.2D-02, -2.9D-01, -2.0D-08, r^2= 2.8D+00
|
||||
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
|
||||
----- ------------ --------------- ----- ------------ ---------------
|
||||
11 1.476100 2 C pz 34 -0.890669 4 H s
|
||||
36 0.890669 5 H s 37 -0.667179 6 H s
|
||||
38 0.669862 6 H s 39 0.667179 7 H s
|
||||
40 -0.669862 7 H s 7 -0.612938 2 C pz
|
||||
26 -0.439709 3 O pz 31 -0.283126 3 O dyz
|
||||
11 1.476092 2 C pz 34 -0.890659 4 H s
|
||||
36 0.890659 5 H s 37 -0.667184 6 H s
|
||||
38 0.669869 6 H s 39 0.667184 7 H s
|
||||
40 -0.669869 7 H s 7 -0.612934 2 C pz
|
||||
26 -0.439695 3 O pz 31 -0.283126 3 O dyz
|
||||
|
||||
Vector 20 Occ=0.000000D+00 E= 8.237452D-01
|
||||
MO Center= -2.4D-01, -9.9D-01, 1.8D-08, r^2= 1.8D+00
|
||||
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
|
||||
----- ------------ --------------- ----- ------------ ---------------
|
||||
37 0.764823 6 H s 39 0.764823 7 H s
|
||||
38 -0.544169 6 H s 40 -0.544169 7 H s
|
||||
23 0.504060 3 O s 9 -0.436061 2 C px
|
||||
2 -0.428046 1 H s 25 0.393734 3 O py
|
||||
20 0.374714 3 O px 1 0.283818 1 H s
|
||||
|
||||
Vector 21 Occ=0.000000D+00 E= 8.913500D-01
|
||||
MO Center= 1.2D-02, 2.1D-01, -4.8D-09, r^2= 2.5D+00
|
||||
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
|
||||
----- ------------ --------------- ----- ------------ ---------------
|
||||
9 1.459967 2 C px 2 1.321478 1 H s
|
||||
24 -0.868870 3 O px 5 -0.700142 2 C px
|
||||
34 -0.679898 4 H s 36 -0.679898 5 H s
|
||||
20 0.636288 3 O px 1 -0.389735 1 H s
|
||||
33 0.341284 4 H s 35 0.341284 5 H s
|
||||
|
||||
Vector 22 Occ=0.000000D+00 E= 9.230593D-01
|
||||
MO Center= -1.3D-01, 5.6D-01, -5.1D-08, r^2= 2.2D+00
|
||||
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
|
||||
----- ------------ --------------- ----- ------------ ---------------
|
||||
1 0.785385 1 H s 23 -0.687874 3 O s
|
||||
2 -0.664547 1 H s 33 0.546717 4 H s
|
||||
35 0.546717 5 H s 25 -0.422464 3 O py
|
||||
19 0.420308 3 O s 21 0.392461 3 O py
|
||||
6 -0.379714 2 C py 9 -0.240138 2 C px
|
||||
|
||||
Vector 23 Occ=0.000000D+00 E= 9.393824D-01
|
||||
MO Center= 2.0D-01, 2.9D-01, 5.4D-08, r^2= 3.0D+00
|
||||
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
|
||||
----- ------------ --------------- ----- ------------ ---------------
|
||||
34 1.082168 4 H s 36 -1.082168 5 H s
|
||||
11 -0.793239 2 C pz 38 0.645849 6 H s
|
||||
40 -0.645850 7 H s 33 -0.613060 4 H s
|
||||
35 0.613060 5 H s 7 0.576392 2 C pz
|
||||
26 0.477635 3 O pz 22 -0.472499 3 O pz
|
||||
|
||||
Vector 24 Occ=0.000000D+00 E= 9.647830D-01
|
||||
MO Center= 1.7D-01, -8.5D-02, 2.0D-08, r^2= 2.8D+00
|
||||
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
|
||||
----- ------------ --------------- ----- ------------ ---------------
|
||||
8 1.116376 2 C s 23 0.996235 3 O s
|
||||
34 -0.707709 4 H s 36 -0.707709 5 H s
|
||||
24 0.577762 3 O px 19 -0.540887 3 O s
|
||||
2 0.471583 1 H s 25 -0.470156 3 O py
|
||||
1 -0.462712 1 H s 4 -0.457178 2 C s
|
||||
|
||||
Vector 25 Occ=0.000000D+00 E= 1.034645D+00
|
||||
MO Center= -3.2D-02, 6.9D-01, -2.3D-09, r^2= 2.7D+00
|
||||
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
|
||||
----- ------------ --------------- ----- ------------ ---------------
|
||||
8 4.048112 2 C s 4 -1.763002 2 C s
|
||||
2 -1.247881 1 H s 34 -1.142254 4 H s
|
||||
36 -1.142254 5 H s 10 0.564527 2 C py
|
||||
21 -0.407942 3 O py 25 0.394398 3 O py
|
||||
15 -0.224269 2 C dyy 1 0.207715 1 H s
|
||||
|
||||
Vector 26 Occ=0.000000D+00 E= 1.079816D+00
|
||||
MO Center= 1.3D-01, -3.0D-01, -2.4D-08, r^2= 2.0D+00
|
||||
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
|
||||
----- ------------ --------------- ----- ------------ ---------------
|
||||
26 1.560946 3 O pz 22 -0.856814 3 O pz
|
||||
38 0.694199 6 H s 40 -0.694199 7 H s
|
||||
34 -0.421752 4 H s 36 0.421752 5 H s
|
||||
7 -0.331634 2 C pz 14 0.316581 2 C dxz
|
||||
33 0.299724 4 H s 35 -0.299724 5 H s
|
||||
|
||||
Vector 27 Occ=0.000000D+00 E= 1.100044D+00
|
||||
MO Center= -2.3D-01, -7.7D-01, 9.9D-09, r^2= 2.2D+00
|
||||
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
|
||||
----- ------------ --------------- ----- ------------ ---------------
|
||||
8 2.041476 2 C s 23 1.509004 3 O s
|
||||
25 -1.465309 3 O py 24 -0.778330 3 O px
|
||||
38 -0.778704 6 H s 40 -0.778705 7 H s
|
||||
19 -0.756159 3 O s 4 -0.669022 2 C s
|
||||
21 0.566602 3 O py 2 -0.561293 1 H s
|
||||
|
||||
Vector 28 Occ=0.000000D+00 E= 1.433889D+00
|
||||
MO Center= -3.6D-03, 3.5D-02, 6.5D-10, r^2= 1.8D+00
|
||||
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
|
||||
----- ------------ --------------- ----- ------------ ---------------
|
||||
8 3.244596 2 C s 23 -2.990108 3 O s
|
||||
19 1.027287 3 O s 25 -1.016023 3 O py
|
||||
4 -0.967745 2 C s 10 -0.789006 2 C py
|
||||
28 0.713703 3 O dxy 13 -0.628633 2 C dxy
|
||||
30 0.498605 3 O dyy 34 -0.467410 4 H s
|
||||
|
||||
Vector 29 Occ=0.000000D+00 E= 1.523454D+00
|
||||
MO Center= 3.2D-02, -1.4D-01, -2.5D-10, r^2= 1.5D+00
|
||||
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
|
||||
----- ------------ --------------- ----- ------------ ---------------
|
||||
23 2.440702 3 O s 8 -1.999978 2 C s
|
||||
19 -0.866254 3 O s 13 -0.801229 2 C dxy
|
||||
28 0.750294 3 O dxy 25 0.597749 3 O py
|
||||
32 -0.566522 3 O dzz 4 0.544415 2 C s
|
||||
10 0.526662 2 C py 30 -0.346988 3 O dyy
|
||||
|
||||
Vector 30 Occ=0.000000D+00 E= 1.547183D+00
|
||||
MO Center= 1.0D-01, -2.6D-01, 2.4D-10, r^2= 1.3D+00
|
||||
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
|
||||
----- ------------ --------------- ----- ------------ ---------------
|
||||
31 -0.950102 3 O dyz 16 0.936735 2 C dyz
|
||||
29 0.904486 3 O dxz 26 0.468986 3 O pz
|
||||
14 -0.267676 2 C dxz 37 0.175950 6 H s
|
||||
39 -0.175950 7 H s 38 0.119301 6 H s
|
||||
40 -0.119301 7 H s 22 -0.111260 3 O pz
|
||||
|
||||
Vector 31 Occ=0.000000D+00 E= 1.908989D+00
|
||||
MO Center= -1.4D-03, 1.8D-01, 3.1D-10, r^2= 1.2D+00
|
||||
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
|
||||
----- ------------ --------------- ----- ------------ ---------------
|
||||
23 1.272870 3 O s 8 -0.873889 2 C s
|
||||
19 -0.681486 3 O s 27 -0.625773 3 O dxx
|
||||
15 0.599341 2 C dyy 25 0.488636 3 O py
|
||||
12 -0.446049 2 C dxx 1 0.408443 1 H s
|
||||
30 0.354210 3 O dyy 21 -0.341643 3 O py
|
||||
|
||||
Vector 32 Occ=0.000000D+00 E= 2.029888D+00
|
||||
MO Center= 3.4D-02, 2.1D-02, -1.9D-09, r^2= 1.5D+00
|
||||
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
|
||||
----- ------------ --------------- ----- ------------ ---------------
|
||||
23 1.292951 3 O s 13 -0.706293 2 C dxy
|
||||
24 -0.660090 3 O px 9 0.654585 2 C px
|
||||
17 0.613649 2 C dzz 28 -0.591690 3 O dxy
|
||||
32 0.502797 3 O dzz 37 -0.485953 6 H s
|
||||
39 -0.485953 7 H s 27 -0.468580 3 O dxx
|
||||
|
||||
Vector 33 Occ=0.000000D+00 E= 2.046917D+00
|
||||
MO Center= -1.0D-02, 1.9D-01, 1.3D-09, r^2= 1.3D+00
|
||||
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
|
||||
----- ------------ --------------- ----- ------------ ---------------
|
||||
16 1.230985 2 C dyz 26 0.872024 3 O pz
|
||||
29 -0.847505 3 O dxz 14 -0.803732 2 C dxz
|
||||
31 0.772504 3 O dyz 11 -0.701115 2 C pz
|
||||
37 0.316686 6 H s 39 -0.316686 7 H s
|
||||
33 0.212574 4 H s 35 -0.212574 5 H s
|
||||
|
||||
Vector 34 Occ=0.000000D+00 E= 2.258461D+00
|
||||
MO Center= 1.3D-02, -3.3D-01, 1.5D-09, r^2= 1.4D+00
|
||||
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
|
||||
----- ------------ --------------- ----- ------------ ---------------
|
||||
23 1.841261 3 O s 28 1.160219 3 O dxy
|
||||
8 -0.942970 2 C s 27 -0.665163 3 O dxx
|
||||
37 -0.614287 6 H s 39 -0.614287 7 H s
|
||||
19 -0.585746 3 O s 12 0.560884 2 C dxx
|
||||
32 0.480771 3 O dzz 10 0.388237 2 C py
|
||||
|
||||
Vector 35 Occ=0.000000D+00 E= 2.266617D+00
|
||||
MO Center= 1.2D-01, 8.0D-01, 1.6D-08, r^2= 9.9D-01
|
||||
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
|
||||
----- ------------ --------------- ----- ------------ ---------------
|
||||
14 1.693819 2 C dxz 16 0.933788 2 C dyz
|
||||
33 -0.686514 4 H s 35 0.686514 5 H s
|
||||
11 0.457114 2 C pz 31 0.305174 3 O dyz
|
||||
29 -0.179371 3 O dxz 7 0.151507 2 C pz
|
||||
34 0.077838 4 H s 36 -0.077838 5 H s
|
||||
|
||||
Vector 36 Occ=0.000000D+00 E= 2.268575D+00
|
||||
MO Center= -1.4D-02, 6.2D-01, -1.7D-08, r^2= 1.2D+00
|
||||
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
|
||||
----- ------------ --------------- ----- ------------ ---------------
|
||||
13 1.319188 2 C dxy 28 0.770306 3 O dxy
|
||||
1 0.697206 1 H s 17 0.672627 2 C dzz
|
||||
12 -0.610344 2 C dxx 33 -0.315909 4 H s
|
||||
35 -0.315909 5 H s 23 0.281201 3 O s
|
||||
9 0.275990 2 C px 8 -0.195998 2 C s
|
||||
|
||||
Vector 37 Occ=0.000000D+00 E= 2.516352D+00
|
||||
MO Center= -1.1D-02, -7.6D-01, 3.0D-10, r^2= 9.4D-01
|
||||
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
|
||||
----- ------------ --------------- ----- ------------ ---------------
|
||||
31 1.534898 3 O dyz 29 1.508355 3 O dxz
|
||||
37 -0.936673 6 H s 39 0.936673 7 H s
|
||||
26 -0.930795 3 O pz 14 -0.187778 2 C dxz
|
||||
16 0.183841 2 C dyz 11 0.173371 2 C pz
|
||||
22 0.061225 3 O pz 34 -0.058988 4 H s
|
||||
|
||||
Vector 38 Occ=0.000000D+00 E= 2.695711D+00
|
||||
MO Center= 3.5D-02, 3.1D-02, 1.1D-10, r^2= 1.5D+00
|
||||
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
|
||||
----- ------------ --------------- ----- ------------ ---------------
|
||||
23 -1.877338 3 O s 8 1.783842 2 C s
|
||||
25 -1.460882 3 O py 15 0.932371 2 C dyy
|
||||
30 -0.916815 3 O dyy 10 -0.862395 2 C py
|
||||
32 0.779634 3 O dzz 6 -0.583287 2 C py
|
||||
17 -0.578432 2 C dzz 27 0.564997 3 O dxx
|
||||
|
||||
Vector 39 Occ=0.000000D+00 E= 3.680356D+00
|
||||
MO Center= 3.3D-02, -6.7D-01, 1.9D-11, r^2= 1.2D+00
|
||||
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
|
||||
----- ------------ --------------- ----- ------------ ---------------
|
||||
23 4.776748 3 O s 27 -1.772577 3 O dxx
|
||||
32 -1.721733 3 O dzz 30 -1.538561 3 O dyy
|
||||
8 -0.770626 2 C s 4 0.746073 2 C s
|
||||
18 -0.505856 3 O s 38 -0.503504 6 H s
|
||||
40 -0.503504 7 H s 10 0.453443 2 C py
|
||||
|
||||
Vector 40 Occ=0.000000D+00 E= 4.224639D+00
|
||||
MO Center= 4.0D-02, 7.4D-01, -1.8D-12, r^2= 9.7D-01
|
||||
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
|
||||
----- ------------ --------------- ----- ------------ ---------------
|
||||
4 2.855383 2 C s 8 2.415646 2 C s
|
||||
15 -1.959385 2 C dyy 12 -1.822840 2 C dxx
|
||||
17 -1.815267 2 C dzz 23 -1.331347 3 O s
|
||||
30 0.668618 3 O dyy 34 -0.537283 4 H s
|
||||
36 -0.537283 5 H s 2 -0.517155 1 H s
|
||||
|
||||
|
||||
center of mass
|
||||
|
|
@ -754,22 +974,19 @@ File balance: exchanges= 0 moved= 0 time= 0.0
|
|||
- - - - ----- ----- ---- -------
|
||||
0 0 0 0 1.000000 -9.000000 -9.000000 19.000000
|
||||
|
||||
1 1 0 0 -0.686513 -0.343253 -0.343253 -0.000008
|
||||
1 0 1 0 -0.719915 -0.359955 -0.359955 -0.000006
|
||||
1 0 0 1 0.000000 0.000000 0.000000 0.000000
|
||||
1 1 0 0 -0.686512 -0.343252 -0.343252 -0.000008
|
||||
1 0 1 0 -0.719914 -0.359954 -0.359954 -0.000006
|
||||
1 0 0 1 -0.000000 -0.000000 -0.000000 0.000000
|
||||
|
||||
2 2 0 0 -8.441486 -7.706891 -7.706891 6.972295
|
||||
2 1 1 0 1.779430 -0.683530 -0.683530 3.146490
|
||||
2 2 0 0 -8.441488 -7.706892 -7.706892 6.972295
|
||||
2 1 1 0 1.779428 -0.683531 -0.683531 3.146490
|
||||
2 1 0 1 0.000000 0.000000 0.000000 0.000000
|
||||
2 0 2 0 -4.298287 -27.499358 -27.499358 50.700430
|
||||
2 0 2 0 -4.298290 -27.499360 -27.499360 50.700430
|
||||
2 0 1 1 0.000000 0.000000 0.000000 0.000000
|
||||
2 0 0 2 -6.091211 -8.253328 -8.253328 10.415445
|
||||
2 0 0 2 -6.091214 -8.253330 -8.253330 10.415445
|
||||
|
||||
|
||||
Parallel integral file used 7 records with 0 large values
|
||||
|
||||
|
||||
Task times cpu: 5.5s wall: 6.5s
|
||||
Task times cpu: 1.7s wall: 3.7s
|
||||
|
||||
|
||||
NWChem Input Module
|
||||
|
|
@ -786,25 +1003,31 @@ File balance: exchanges= 0 moved= 0 time= 0.0
|
|||
------------------------------
|
||||
|
||||
create destroy get put acc scatter gather read&inc
|
||||
calls: 243 243 1.55e+04 499 8489 0 0 1036
|
||||
number of processes/call 1.07e+00 1.58e+00 1.05e+00 0.00e+00 0.00e+00
|
||||
bytes total: 9.23e+06 1.88e+06 4.21e+06 0.00e+00 0.00e+00 8.29e+03
|
||||
bytes remote: 1.58e+06 3.05e+05 7.47e+05 0.00e+00 0.00e+00 0.00e+00
|
||||
Max memory consumed for GA by this process: 303104 bytes
|
||||
calls: 229 229 2305 335 1445 0 0 546
|
||||
number of processes/call 2.13e+00 2.29e+00 1.81e+00 0.00e+00 0.00e+00
|
||||
bytes total: 4.48e+06 7.43e+05 2.08e+06 0.00e+00 0.00e+00 4.37e+03
|
||||
bytes remote: 3.25e+06 3.41e+05 1.60e+06 0.00e+00 0.00e+00 0.00e+00
|
||||
Max memory consumed for GA by this process: 96248 bytes
|
||||
|
||||
MA_summarize_allocated_blocks: starting scan ...
|
||||
MA_summarize_allocated_blocks: scan completed: 0 heap blocks, 0 stack blocks
|
||||
heap block 'gridpts', handle 90, address 0xc1025f8:
|
||||
type of elements: double precision
|
||||
number of elements: 6291456
|
||||
address of client space: 0xc102680
|
||||
index for client space: 6684497
|
||||
total number of bytes: 50331792
|
||||
MA_summarize_allocated_blocks: scan completed: 1 heap block, 0 stack blocks
|
||||
MA usage statistics:
|
||||
|
||||
allocation statistics:
|
||||
heap stack
|
||||
---- -----
|
||||
current number of blocks 0 0
|
||||
current number of blocks 1 0
|
||||
maximum number of blocks 25 51
|
||||
current total bytes 0 0
|
||||
maximum total bytes 3518944 22512136
|
||||
maximum total K-bytes 3519 22513
|
||||
maximum total M-bytes 4 23
|
||||
current total bytes 50331792 0
|
||||
maximum total bytes 50868640 22512136
|
||||
maximum total K-bytes 50869 22513
|
||||
maximum total M-bytes 51 23
|
||||
|
||||
|
||||
CITATION
|
||||
|
|
@ -841,4 +1064,4 @@ MA usage statistics:
|
|||
K. Glaesemann, G. Sandrone, M. Stave, H. Taylor, G. Thomas, J. H. van Lenthe,
|
||||
A. T. Wong, Z. Zhang.
|
||||
|
||||
Total times cpu: 5.5s wall: 6.7s
|
||||
Total times cpu: 1.7s wall: 7.0s
|
||||
|
|
|
|||
Loading…
Add table
Add a link
Reference in a new issue