diff --git a/QA/tests/m08so_ch3/m08so_ch3.nw b/QA/tests/m08so_ch3/m08so_ch3.nw index 4d2ca2ccda..1b60a5ee4b 100644 --- a/QA/tests/m08so_ch3/m08so_ch3.nw +++ b/QA/tests/m08so_ch3/m08so_ch3.nw @@ -1,15 +1,20 @@ -title "test M08-SO" echo + +title m08so_ch3 +start m08so_ch3 + geometry units angstroms C 0.000000 0.000000 0.000000 H 0.000000 1.078000 0.000000 H 0.933000 -0.539000 0.000000 H -0.933000 -0.539000 0.000000 end + basis H library 6-31+G* C library 6-31+G* end + dft mult 2 iterations 50 diff --git a/QA/tests/m08so_ch3/m08so_ch3.out b/QA/tests/m08so_ch3/m08so_ch3.out index ba15913fb1..284feb3c55 100644 --- a/QA/tests/m08so_ch3/m08so_ch3.out +++ b/QA/tests/m08so_ch3/m08so_ch3.out @@ -1,22 +1,25 @@ -../bin/LINUX64/nwchem, len=21 - tsth20.nw, len=9 - argument 1 = tsth20.nw + argument 1 = m08so_ch3.nw ============================== echo of input deck ============================== -title "test M08-SO" echo + +title m08so_ch3 +start m08so_ch3 + geometry units angstroms C 0.000000 0.000000 0.000000 H 0.000000 1.078000 0.000000 H 0.933000 -0.539000 0.000000 H -0.933000 -0.539000 0.000000 end + basis H library 6-31+G* C library 6-31+G* end + dft mult 2 iterations 50 @@ -34,7 +37,7 @@ task dft - Northwest Computational Chemistry Package (NWChem) 6.0 + Northwest Computational Chemistry Package (NWChem) 6.1 ------------------------------------------------------ @@ -67,18 +70,18 @@ task dft Job information --------------- - hostname = login1 - program = ../bin/LINUX64/nwchem - date = Wed Jan 11 10:29:29 2012 + hostname = orion + program = ../../../bin/LINUX64/nwchem + date = Thu Feb 2 22:11:30 2012 - compiled = Thu_Jan_05_12:19:53_2012 - source = /home/xe1/peverati/nwchem-6.0/ - nwchem branch = 6.0 - input = tsth20.nw - prefix = tsth20. - data base = ./tsth20.db + compiled = Thu_Feb_02_21:30:19_2012 + source = /home/niri/nwchem/nwchem-trunk + nwchem branch = Development + input = m08so_ch3.nw + prefix = m08so_ch3. + data base = ./m08so_ch3.db status = startup - nproc = 1 + nproc = 4 time left = -1s @@ -107,8 +110,8 @@ task dft ------------------- - test M08-SO - ----------- + m08so_ch3 + --------- Scaling coordinates for geometry "geometry" by 1.889725989 (inverse scale = 0.529177249) @@ -220,6 +223,9 @@ task dft + library name resolved from: environment + library file name is: + Basis "ao basis" -> "" (cartesian) ----- H (Hydrogen) @@ -276,7 +282,7 @@ task dft ----------------- - test M08-SO + m08so_ch3 Caching 1-el integrals @@ -392,86 +398,99 @@ task dft Time after variat. SCF: 0.1 Time prior to 1st pass: 0.1 - Grid_pts file = ./tsth20.gridpts.0 + Grid_pts file = ./m08so_ch3.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 43 Max. recs in file = 745418 + Max. records in memory = 12 Max. recs in file = 69570 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.58 12576969 + Heap Space remaining (MW): 12.96 12957928 Stack Space remaining (MW): 13.11 13106848 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -39.7916850382 -4.95D+01 4.09D-03 3.40D-02 0.9 + d= 0,ls=0.0,diis 1 -39.7916850119 -4.95D+01 4.09D-03 3.40D-02 0.4 3.96D-03 3.51D-02 - d= 0,ls=0.0,diis 2 -39.8028210456 -1.11D-02 5.81D-04 2.85D-04 1.5 + d= 0,ls=0.0,diis 2 -39.8028210445 -1.11D-02 5.81D-04 2.85D-04 0.6 1.25D-03 9.72D-04 - d= 0,ls=0.0,diis 3 -39.8032221441 -4.01D-04 5.04D-04 2.96D-04 2.2 + d= 0,ls=0.0,diis 3 -39.8032221434 -4.01D-04 5.04D-04 2.96D-04 0.8 1.79D-04 5.76D-05 - d= 0,ls=0.0,diis 4 -39.8033359982 -1.14D-04 1.52D-04 5.65D-06 2.8 + d= 0,ls=0.0,diis 4 -39.8033359983 -1.14D-04 1.52D-04 5.65D-06 1.1 2.67D-04 3.77D-05 - d= 0,ls=0.0,diis 5 -39.8033589687 -2.30D-05 6.24D-05 6.71D-07 3.5 + d= 0,ls=0.0,diis 5 -39.8033589688 -2.30D-05 6.24D-05 6.71D-07 1.3 5.73D-05 6.18D-07 - d= 0,ls=0.0,diis 6 -39.8033600057 -1.04D-06 3.30D-06 3.78D-09 4.1 + d= 0,ls=0.0,diis 6 -39.8033600058 -1.04D-06 3.30D-06 3.78D-09 1.5 4.61D-06 3.07D-09 - d= 0,ls=0.0,diis 7 -39.8033600100 -4.30D-09 4.83D-07 5.27D-11 4.8 + d= 0,ls=0.0,diis 7 -39.8033600101 -4.30D-09 4.83D-07 5.27D-11 1.8 4.08D-07 1.70D-11 - Total DFT energy = -39.803360009998 - One electron energy = -71.563569348147 - Coulomb energy = 28.503440434566 - Exchange energy = -6.215210524061 - Correlation energy = -0.217233103611 + Total DFT energy = -39.803360010127 + One electron energy = -71.563569348409 + Coulomb energy = 28.503440434884 + Exchange energy = -6.215210524336 + Correlation energy = -0.217233103522 Nuclear repulsion energy = 9.689212531256 - Numeric. integr. density = 8.999999919127 + Numeric. integr. density = 8.999999919317 - Total iterative time = 4.7s + Total iterative time = 1.7s + Occupations of the irreducible representations + ---------------------------------------------- + + irrep alpha beta + -------- -------- -------- + a1' 2.0 2.0 + a1" 0.0 0.0 + a2' 0.0 0.0 + a2" 1.0 0.0 + e' 2.0 2.0 + e" 0.0 0.0 + + DFT Final Alpha Molecular Orbital Analysis ------------------------------------------ Vector 1 Occ=1.000000D+00 E=-1.053116D+01 Symmetry=a1' - MO Center= -9.3D-21, -9.3D-21, 7.1D-39, r^2= 2.8D-02 + MO Center= -4.9D-19, 1.9D-18, -1.6D-21, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 1 -0.991640 1 C s + 1 0.991640 1 C s Vector 2 Occ=1.000000D+00 E=-7.774667D-01 Symmetry=a1' - MO Center= 6.9D-18, -3.4D-17, 3.7D-51, r^2= 9.8D-01 + MO Center= 6.9D-18, -4.9D-17, 1.1D-20, r^2= 9.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 -0.398356 1 C s 2 -0.388748 1 C s - 1 0.203196 1 C s + 6 0.398356 1 C s 2 0.388748 1 C s + 1 -0.203196 1 C s Vector 3 Occ=1.000000D+00 E=-4.941230D-01 Symmetry=e' - MO Center= -1.5D-01, 2.0D-01, 4.9D-17, r^2= 1.2D+00 + MO Center= -2.4D-01, -4.0D-02, 1.1D-16, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 3 -0.463668 1 C px 24 0.261263 4 H s - 7 -0.209688 1 C px 20 -0.207903 2 H s - 25 0.178449 4 H s + 3 0.413398 1 C px 24 -0.269863 4 H s + 4 -0.212289 1 C py 7 0.186954 1 C px + 22 0.185382 3 H s 25 -0.184323 4 H s Vector 4 Occ=1.000000D+00 E=-4.941230D-01 Symmetry=e' - MO Center= 1.5D-01, -2.0D-01, 2.9D-32, r^2= 1.2D+00 + MO Center= 2.4D-01, 4.0D-02, -1.1D-16, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 0.463668 1 C py 22 -0.270873 3 H s - 8 0.209688 1 C py 23 -0.185014 3 H s - 20 0.181647 2 H s + 4 0.413398 1 C py 20 0.262836 2 H s + 3 0.212289 1 C px 22 -0.204581 3 H s + 8 0.186954 1 C py 21 0.179524 2 H s Vector 5 Occ=1.000000D+00 E=-2.947075D-01 Symmetry=a2" - MO Center= -1.7D-17, -1.1D-17, 2.8D-20, r^2= 1.3D+00 + MO Center= -2.4D-32, 9.7D-33, -2.3D-20, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 -0.592937 1 C pz 9 -0.468722 1 C pz + 5 0.592937 1 C pz 9 0.468722 1 C pz Vector 6 Occ=0.000000D+00 E= 2.581026D-02 Symmetry=a1' - MO Center= 5.6D-17, 2.4D-17, 2.4D-19, r^2= 7.5D+00 + MO Center= 8.6D-15, 7.6D-15, 4.8D-19, r^2= 7.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 1.555532 1 C s 6 -0.613742 1 C s @@ -479,199 +498,194 @@ task dft 25 -0.174997 4 H s Vector 7 Occ=0.000000D+00 E= 4.377314D-02 Symmetry=e' - MO Center= 1.3D-01, -1.3D-02, 1.5D-33, r^2= 9.6D+00 + MO Center= -8.9D-02, -9.3D-02, 5.0D-32, r^2= 9.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 11 -1.150961 1 C px 12 0.410473 1 C py - 25 -0.310400 4 H s 23 0.176961 3 H s - 7 0.158058 1 C px + 11 0.874523 1 C px 12 0.853468 1 C py + 21 -0.311392 2 H s 25 0.158982 4 H s + 23 0.152410 3 H s Vector 8 Occ=0.000000D+00 E= 4.377314D-02 Symmetry=e' - MO Center= -1.3D-01, 1.3D-02, -3.6D-19, r^2= 9.6D+00 + MO Center= 8.9D-02, 9.3D-02, 6.4D-33, r^2= 9.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 1.150961 1 C py 11 0.410473 1 C px - 21 -0.281378 2 H s 23 0.256251 3 H s - 8 -0.158058 1 C py + 12 0.874523 1 C py 11 -0.853468 1 C px + 23 0.271571 3 H s 25 -0.267776 4 H s Vector 9 Occ=0.000000D+00 E= 6.974780D-02 Symmetry=a2" - MO Center= 8.2D-18, 1.1D-17, -1.9D-18, r^2= 9.1D+00 + MO Center= -7.8D-18, -1.1D-17, 7.5D-19, r^2= 9.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 -1.154696 1 C pz 9 0.442629 1 C pz - 5 0.214309 1 C pz + 13 1.154696 1 C pz 9 -0.442629 1 C pz + 5 -0.214309 1 C pz Vector 10 Occ=0.000000D+00 E= 2.250037D-01 Symmetry=a1' - MO Center= 1.4D-15, 5.0D-16, 1.9D-18, r^2= 4.0D+00 + MO Center= -2.6D-13, -3.3D-13, -1.2D-18, r^2= 4.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 -2.461501 1 C s 21 1.482398 2 H s - 25 1.482398 4 H s 23 1.482398 3 H s - 10 -1.103391 1 C s + 6 2.461501 1 C s 21 -1.482398 2 H s + 23 -1.482398 3 H s 25 -1.482398 4 H s + 10 1.103391 1 C s Vector 11 Occ=0.000000D+00 E= 2.286329D-01 Symmetry=e' - MO Center= 3.2D-01, -1.0D-01, -1.6D-32, r^2= 3.2D+00 + MO Center= -3.1D-01, 1.3D-01, -4.4D-29, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 23 1.856443 3 H s 21 -1.803267 2 H s - 8 1.556787 1 C py 7 0.375429 1 C px - 12 0.347188 1 C py 4 0.301633 1 C py + 25 2.109204 4 H s 7 1.570357 1 C px + 21 -1.172643 2 H s 23 -0.936562 3 H s + 11 0.350214 1 C px 8 -0.313861 1 C py + 3 0.304262 1 C px Vector 12 Occ=0.000000D+00 E= 2.286329D-01 Symmetry=e' - MO Center= -3.2D-01, 1.0D-01, 3.7D-17, r^2= 3.2D+00 + MO Center= 3.1D-01, -1.3D-01, 1.1D-17, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 25 2.112935 4 H s 7 1.556787 1 C px - 21 -1.102519 2 H s 23 -1.010416 3 H s - 8 -0.375429 1 C py 11 0.347188 1 C px - 3 0.301633 1 C px + 23 1.894775 3 H s 21 -1.758474 2 H s + 8 1.570357 1 C py 12 0.350214 1 C py + 7 0.313861 1 C px 4 0.304262 1 C py Vector 13 Occ=0.000000D+00 E= 6.686903D-01 Symmetry=e' - MO Center= 5.0D-02, -1.5D-01, -2.9D-32, r^2= 2.7D+00 + MO Center= -9.5D-02, 1.2D-01, -4.8D-31, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 7 -1.727882 1 C px 3 0.928091 1 C px - 11 0.498412 1 C px 8 -0.404419 1 C py - 24 -0.280048 4 H s 20 0.269921 2 H s - 25 -0.229866 4 H s 21 0.221554 2 H s - 4 0.217224 1 C py + 8 1.770792 1 C py 4 -0.951139 1 C py + 12 -0.510789 1 C py 22 0.311575 3 H s + 23 0.255744 3 H s 20 -0.209489 2 H s + 21 -0.171951 2 H s Vector 14 Occ=0.000000D+00 E= 6.686903D-01 Symmetry=e' - MO Center= -5.0D-02, 1.5D-01, 1.2D-31, r^2= 2.7D+00 + MO Center= 9.5D-02, -1.2D-01, -2.8D-32, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 8 -1.727882 1 C py 4 0.928091 1 C py - 12 0.498412 1 C py 7 0.404419 1 C px - 22 -0.317524 3 H s 23 -0.260627 3 H s - 3 -0.217224 1 C px 20 0.167532 2 H s + 7 1.770792 1 C px 3 -0.951139 1 C px + 11 -0.510789 1 C px 24 0.300837 4 H s + 25 0.246930 4 H s 20 -0.238827 2 H s + 21 -0.196032 2 H s Vector 15 Occ=0.000000D+00 E= 6.821995D-01 Symmetry=a2" - MO Center= -1.2D-32, 6.9D-33, 2.0D-31, r^2= 2.6D+00 + MO Center= 1.5D-18, 6.1D-18, 8.2D-19, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 -1.394540 1 C pz 5 1.089888 1 C pz - 13 0.537466 1 C pz + 9 1.394540 1 C pz 5 -1.089888 1 C pz + 13 -0.537466 1 C pz DFT Final Beta Molecular Orbital Analysis ----------------------------------------- Vector 1 Occ=1.000000D+00 E=-1.051383D+01 Symmetry=a1' - MO Center= -4.2D-21, -5.1D-21, -1.8D-39, r^2= 2.8D-02 + MO Center= 1.0D-17, -1.0D-18, 3.5D-21, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.992150 1 C s Vector 2 Occ=1.000000D+00 E=-7.429747D-01 Symmetry=a1' - MO Center= -1.0D-17, 2.6D-18, 4.5D-37, r^2= 1.0D+00 + MO Center= -1.3D-16, 1.2D-16, -4.1D-20, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 0.368780 1 C s 6 0.352646 1 C s 1 -0.196302 1 C s 20 0.159550 2 H s - 24 0.159550 4 H s 22 0.159550 3 H s + 22 0.159550 3 H s 24 0.159550 4 H s Vector 3 Occ=1.000000D+00 E=-4.875248D-01 Symmetry=e' - MO Center= -1.5D-01, 2.3D-01, 1.3D-16, r^2= 1.2D+00 + MO Center= 2.9D-03, -2.7D-01, 9.1D-33, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 3 -0.438951 1 C px 24 0.274046 4 H s - 20 -0.227827 2 H s 25 0.199141 4 H s - 7 -0.185176 1 C px 21 -0.165555 2 H s + 4 0.408629 1 C py 22 -0.291112 3 H s + 23 -0.211542 3 H s 24 0.177366 4 H s + 8 0.172385 1 C py 3 -0.166686 1 C px Vector 4 Occ=1.000000D+00 E=-4.875248D-01 Symmetry=e' - MO Center= 1.5D-01, -2.3D-01, -6.8D-17, r^2= 1.2D+00 + MO Center= -2.9D-03, 2.7D-01, 1.3D-33, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 -0.438951 1 C py 22 0.289757 3 H s - 23 0.210557 3 H s 8 -0.185176 1 C py - 20 -0.184905 2 H s + 3 0.408629 1 C px 20 0.270476 2 H s + 24 -0.233745 4 H s 21 0.196546 2 H s + 7 0.172385 1 C px 25 -0.169855 4 H s + 4 0.166686 1 C py Vector 5 Occ=0.000000D+00 E=-4.609907D-02 Symmetry=a2" - MO Center= 3.9D-18, -1.6D-17, 4.7D-18, r^2= 5.0D+00 + MO Center= 3.8D-18, -2.9D-18, 3.9D-18, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 -0.712576 1 C pz 5 -0.330257 1 C pz - 9 -0.213870 1 C pz + 13 0.712576 1 C pz 5 0.330257 1 C pz + 9 0.213870 1 C pz Vector 6 Occ=0.000000D+00 E= 6.577134D-03 Symmetry=a1' - MO Center= -7.5D-15, -1.2D-14, -4.7D-19, r^2= 7.8D+00 + MO Center= -1.5D-16, -1.8D-16, -3.7D-18, r^2= 7.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 1.631360 1 C s 6 -0.540594 1 C s - 23 -0.256187 3 H s 21 -0.256187 2 H s + 21 -0.256187 2 H s 23 -0.256187 3 H s 25 -0.256187 4 H s Vector 7 Occ=0.000000D+00 E= 3.008781D-02 Symmetry=e' - MO Center= 5.8D-02, 1.4D-01, 1.9D-32, r^2= 9.7D+00 + MO Center= -6.5D-02, -1.3D-01, -8.7D-34, r^2= 9.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 -1.022899 1 C py 11 0.691866 1 C px - 23 -0.347412 3 H s 25 0.277735 4 H s + 11 1.004671 1 C px 12 0.718079 1 C py + 21 -0.362610 2 H s 25 0.233546 4 H s Vector 8 Occ=0.000000D+00 E= 3.008781D-02 Symmetry=e' - MO Center= -5.8D-02, -1.4D-01, -1.2D-17, r^2= 9.7D+00 + MO Center= 6.5D-02, 1.3D-01, 9.1D-18, r^2= 9.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 11 1.022899 1 C px 12 0.691866 1 C py - 21 -0.360929 2 H s 25 0.240807 4 H s + 12 1.004671 1 C py 11 -0.718079 1 C px + 23 0.344191 3 H s 25 -0.283868 4 H s Vector 9 Occ=0.000000D+00 E= 7.587308D-02 Symmetry=a2" - MO Center= -5.9D-33, -4.4D-34, -3.6D-18, r^2= 5.9D+00 + MO Center= 9.1D-17, 8.0D-17, 2.2D-19, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 13 0.953395 1 C pz 9 -0.771281 1 C pz 5 -0.382171 1 C pz Vector 10 Occ=0.000000D+00 E= 2.356798D-01 Symmetry=a1' - MO Center= 1.1D-15, 2.8D-16, -5.9D-19, r^2= 3.8D+00 + MO Center= -1.5D-13, -4.2D-13, -2.7D-19, r^2= 3.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 -2.543653 1 C s 21 1.501273 2 H s - 23 1.501273 3 H s 25 1.501273 4 H s - 10 -1.035854 1 C s + 6 2.543653 1 C s 21 -1.501273 2 H s + 23 -1.501273 3 H s 25 -1.501273 4 H s + 10 1.035854 1 C s Vector 11 Occ=0.000000D+00 E= 2.373445D-01 Symmetry=e' - MO Center= 1.8D-01, 2.9D-01, 1.4D-31, r^2= 3.2D+00 + MO Center= -2.9D-01, -1.9D-01, 4.6D-31, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 21 2.118446 2 H s 7 -1.299028 1 C px - 25 -1.278164 4 H s 8 -1.022036 1 C py - 23 -0.840281 3 H s 11 -0.253894 1 C px - 3 -0.239356 1 C px 12 -0.199756 1 C py - 4 -0.188318 1 C py + 25 1.946359 4 H s 23 -1.729856 3 H s + 7 1.281339 1 C px 8 -1.044127 1 C py + 11 0.250437 1 C px 3 0.236097 1 C px + 21 -0.216504 2 H s 12 -0.204074 1 C py + 4 -0.192389 1 C py Vector 12 Occ=0.000000D+00 E= 2.373445D-01 Symmetry=e' - MO Center= -1.8D-01, -2.9D-01, 1.8D-32, r^2= 3.2D+00 + MO Center= 2.9D-01, 1.9D-01, 1.2D-29, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 23 1.961034 3 H s 25 -1.708222 4 H s - 8 1.299028 1 C py 7 -1.022036 1 C px - 12 0.253894 1 C py 21 -0.252812 2 H s - 4 0.239356 1 C py 11 -0.199756 1 C px - 3 -0.188318 1 C px + 21 2.122464 2 H s 8 -1.281339 1 C py + 23 -1.248730 3 H s 7 -1.044127 1 C px + 25 -0.873734 4 H s 12 -0.250437 1 C py + 4 -0.236097 1 C py 11 -0.204074 1 C px + 3 -0.192389 1 C px Vector 13 Occ=0.000000D+00 E= 6.819994D-01 Symmetry=e' - MO Center= -4.2D-02, -1.4D-01, -8.3D-19, r^2= 2.8D+00 + MO Center= -9.5D-02, 1.1D-01, 9.6D-19, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 7 1.477135 1 C px 8 0.881747 1 C py - 3 -0.799197 1 C px 4 -0.477065 1 C py - 11 -0.445879 1 C px 20 -0.342749 2 H s - 12 -0.266159 1 C py 24 0.246295 4 H s - 21 -0.169441 2 H s 15 -0.152084 1 C dxy + 8 1.719187 1 C py 4 -0.930158 1 C py + 12 -0.518943 1 C py 22 0.344512 3 H s + 20 -0.240842 2 H s 23 0.170313 3 H s Vector 14 Occ=0.000000D+00 E= 6.819994D-01 Symmetry=e' - MO Center= 4.2D-02, 1.4D-01, -2.0D-32, r^2= 2.8D+00 + MO Center= 9.5D-02, -1.1D-01, 3.1D-33, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 8 -1.477135 1 C py 7 0.881747 1 C px - 4 0.799197 1 C py 3 -0.477065 1 C px - 12 0.445879 1 C py 22 -0.340084 3 H s - 11 -0.266159 1 C px 24 0.253574 4 H s - 23 -0.168124 3 H s + 7 1.719187 1 C px 3 -0.930158 1 C px + 11 -0.518943 1 C px 24 0.337954 4 H s + 20 -0.258758 2 H s 25 0.167071 4 H s Vector 15 Occ=0.000000D+00 E= 7.825298D-01 Symmetry=a2" - MO Center= -2.9D-31, -1.1D-30, -9.1D-22, r^2= 2.2D+00 + MO Center= -2.3D-31, 2.7D-31, -5.1D-21, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 1.311392 1 C pz 5 -1.153357 1 C pz @@ -684,17 +698,17 @@ task dft alpha 1 2 3 4 5 6 7 8 9 10 beta 1 2 3 4 5 6 7 8 9 10 - overlap 1.000 0.999 0.999 0.999 0.837 0.998 0.806 0.806 0.836 0.997 + overlap 1.000 0.999 0.759 0.759 0.837 0.998 0.988 0.988 0.836 0.997 alpha 11 12 13 14 15 16 17 18 19 20 - beta 11 12 13 14 15 16 18 17 19 20 - overlap 0.785 0.785 0.952 0.952 0.993 0.991 0.927 0.927 0.989 0.800 + beta 11 12 13 14 15 16 18 17 19 21 + overlap 0.883 0.883 0.999 0.999 0.993 0.991 0.965 0.965 0.989 0.854 alpha 21 22 23 24 25 - beta 21 22 23 24 25 - overlap 0.800 0.997 0.996 0.996 1.000 + beta 20 22 24 23 25 + overlap 0.854 0.997 0.996 0.996 1.000 -------------------------- Expectation value of S2: @@ -731,7 +745,7 @@ task dft 2 0 0 2 -6.990263 -4.897460 -2.092803 0.000000 - Task times cpu: 4.8s wall: 9.8s + Task times cpu: 1.7s wall: 2.6s NWChem Input Module @@ -748,11 +762,11 @@ task dft ------------------------------ create destroy get put acc scatter gather read&inc -calls: 340 340 1.91e+04 3690 1.34e+04 0 0 0 -number of processes/call 1.00e+00 1.00e+00 1.00e+00 0.00e+00 0.00e+00 -bytes total: 9.21e+06 2.27e+06 5.57e+06 0.00e+00 0.00e+00 0.00e+00 -bytes remote: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 -Max memory consumed for GA by this process: 325000 bytes +calls: 340 340 6362 1350 3680 0 0 0 +number of processes/call 1.36e+00 1.21e+00 1.19e+00 0.00e+00 0.00e+00 +bytes total: 4.78e+06 1.12e+06 2.60e+06 0.00e+00 0.00e+00 0.00e+00 +bytes remote: 1.95e+06 2.79e+05 1.12e+06 0.00e+00 0.00e+00 0.00e+00 +Max memory consumed for GA by this process: 187416 bytes MA_summarize_allocated_blocks: starting scan ... MA_summarize_allocated_blocks: scan completed: 0 heap blocks, 0 stack blocks @@ -762,11 +776,11 @@ MA usage statistics: heap stack ---- ----- current number of blocks 0 0 - maximum number of blocks 23 52 + maximum number of blocks 23 51 current total bytes 0 0 - maximum total bytes 4241856 22511456 - maximum total K-bytes 4242 22512 - maximum total M-bytes 5 23 + maximum total bytes 1194184 22511456 + maximum total K-bytes 1195 22512 + maximum total M-bytes 2 23 CITATION @@ -786,11 +800,11 @@ MA usage statistics: ---------------------- E. J. Bylaska, W. A. de Jong, N. Govind, K. Kowalski, T. P. Straatsma, M. Valiev, H. J. J. van Dam, D. Wang, E. Apra, T. L. Windus, J. Hammond, - J. Autschbach, P. Nichols, S. Hirata, M. T. Hackler, Y. Zhao, P.-D. Fan, - R. J. Harrison, M. Dupuis, D. M. A. Smith, K. Glaesemann, 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, + J. Autschbach, F. Aquino, J. Mullin, P. Nichols, S. Hirata, M. T. Hackler, + Y. Zhao, P.-D. Fan, R. J. Harrison, M. Dupuis, D. M. A. Smith, K. Glaesemann, + 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, @@ -798,4 +812,4 @@ MA usage statistics: X. Long, B. Meng, T. Nakajima, S. Niu, L. Pollack, M. Rosing, G. Sandrone, M. Stave, H. Taylor, G. Thomas, J. H. van Lenthe, A. Wong, Z. Zhang. - Total times cpu: 4.8s wall: 10.5s + Total times cpu: 1.8s wall: 3.8s